A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs.

PubMed

Griffin, Sinéad M; Spaldin, Nicola A

2017-06-01

We use density functional theory within the local density approximation (LDA), LDA  +  U, generalised gradient approximation (GGA), GGA  +  U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

Temperature Dependent Electrical Transport Properties of Ni-Cr and Co-Cr Binary Alloys

NASA Astrophysics Data System (ADS)

Thakore, B. Y.; Suthar, P. H.; Khambholja, S. G.; Gajjar, P. N.; Bhatt, N. K.; Jani, A. R.

2011-12-01

The temperature dependent electrical transport properties viz. electrical resistivity and thermal conductivity of Ni10Cr90 and Co20Cr80 alloys are computed at various temperatures. The electrical resistivity has been calculated according to Faber-Ziman model combined with Ashcroft-Langreth partial structure factors. In the present work, to include the ion-electron interaction, we have used a well tested local model potential. For exchange-correlation effects, five different forms of local field correction functions due to Hartree (H), Taylor (T), Ichimaru and Utsumi (IU), Farid et al (F) and Sarkar et al (S) are used. The present results due to S function are in good agreement with the experimental data as compared to results obtained using other four functions. The S functions satisfy compressibility sum rule in long wave length limit more accurately as compared to T, IU and F functions, which may be responsible for better agreement of results, obtained using S function. Also, present result confirms the validity of present approach in determining the transport properties of alloys like Ni-Cr and Co-Cr.

The Intrinsic Properties of SDSS Galaxies: Taking off the Rose Tinted Glasses

NASA Astrophysics Data System (ADS)

Maller, Ariyed; Berlind, A.; Blanton, M.; Hogg, D.

2006-12-01

It is well known that most galaxies contain dust. Dust reddens galaxies and does so as an increasing function of the galaxies observed inclination. Therefore when one looks at the properties of observed galaxies, such as the luminosity function, the correlation function or the color magnitude-diagram, one gets a distorted view of the properties of galaxies. This effect can be corrected for in a large galaxy sample such as the Sloan Digital Sky Survey. The procedure is to identify inclination dependence in an observed galaxy property, color being the most obvious choice, and then to solve for the function of inclination that will remove this observed dependence. In this way we can determine the intrinsic properties of galaxies, properties that are independent of their inclination. The distribution of these intrinsic properties give us an undistorted view into the nature of galaxies and are thus more useful for determining evolutionary effects and comparing to theoretical models.

Functional and conformational properties of phaseolin (Phaseolus vulgris L.) and kidney bean protein isolate: a comparative study.

PubMed

Yin, Shou-Wei; Tang, Chuan-He; Wen, Qi-Biao; Yang, Xiao-Quan

2010-03-15

Kidney bean (Phaseolus vulgris L.) seed is an underutilised plant protein source with good potential to be applied in the food industry. Phaseolin (also named G1 globulin) represents about 50 g kg(-1) of total storage protein in the seed. The aim of the present study was to characterise physicochemical, functional and conformational properties of phaseolin, and to compare these properties with those of kidney bean protein isolate (KPI). Compared with kidney bean protein isolate (KPI), the acid-extracted phaseolin-rich protein product (PRP) had much lower protein recovery of 320 g kg(-1) (dry weight basis) but higher phaseolin purity (over 950 g kg(-1)). PRP contained much lower sulfhydryl (SH) and disulfide bond contents than KPI. Differential scanning calorimetry analyses showed that the phaseolin in PRP was less denatured than in KPI. Thermal analyses in the presence or absence of dithiothreitol, in combination with SH and SS content analyses showed the contributions of SS to the thermal stability of KPI. The analyses of near-UV circular dichroism and intrinsic fluorescence spectra indicated more compacted tertiary conformation of the proteins in PRP than in KPI. PRP exhibited much better protein solubility, emulsifying activity index, and gel-forming ability than KPI. The relatively poor functional properties of KPI may be associated with protein denaturation/unfolding, with subsequent protein aggregation. The results presented here suggest the potential for acid-extracted PRP to be applied in food formulations, in view of its functional properties.

Developing Novel Protein-based Materials using Ultrabithorax: Production, Characterization, and Functionalization

NASA Astrophysics Data System (ADS)

Huang, Zhao

2011-12-01

Compared to 'conventional' materials made from metal, glass, or ceramics, protein-based materials have unique mechanical properties. Furthermore, the morphology, mechanical properties, and functionality of protein-based materials may be optimized via sequence engineering for use in a variety of applications, including textile materials, biosensors, and tissue engineering scaffolds. The development of recombinant DNA technology has enabled the production and engineering of protein-based materials ex vivo. However, harsh production conditions can compromise the mechanical properties of protein-based materials and diminish their ability to incorporate functional proteins. Developing a new generation of protein-based materials is crucial to (i) improve materials assembly conditions, (ii) create novel mechanical properties, and (iii) expand the capacity to carry functional protein/peptide sequences. This thesis describes development of novel protein-based materials using Ultrabithorax, a member of the Hox family of proteins that regulate developmental pathways in Drosophila melanogaster. The experiments presented (i) establish the conditions required for the assembly of Ubx-based materials, (ii) generate a wide range of Ubx morphologies, (iii) examine the mechanical properties of Ubx fibers, (iv) incorporate protein functions to Ubx-based materials via gene fusion, (v) pattern protein functions within the Ubx materials, and (vi) examine the biocompatibility of Ubx materials in vitro. Ubx-based materials assemble at mild conditions compatible with protein folding and activity, which enables Ubx chimeric materials to retain the function of appended proteins in spatial patterns determined by materials assembly. Ubx-based materials also display mechanical properties comparable to existing protein-based materials and demonstrate good biocompatibility with living cells in vitro. Taken together, this research demonstrates the unique features and future potential of novel Ubx-based materials.

New Kohn-Sham density functional based on microscopic nuclear and neutron matter equations of state

NASA Astrophysics Data System (ADS)

Baldo, M.; Robledo, L. M.; Schuck, P.; Viñas, X.

2013-06-01

A new version of the Barcelona-Catania-Paris energy functional is applied to a study of nuclear masses and other properties. The functional is largely based on calculated ab initio nuclear and neutron matter equations of state. Compared to typical Skyrme functionals having 10-12 parameters apart from spin-orbit and pairing terms, the new functional has only 2 or 3 adjusted parameters, fine tuning the nuclear matter binding energy and fixing the surface energy of finite nuclei. An energy rms value of 1.58 MeV is obtained from a fit of these three parameters to the 579 measured masses reported in the Audi and Wapstra [Nucl. Phys. ANUPABL0375-947410.1016/j.nuclphysa.2003.11.003 729, 337 (2003)] compilation. This rms value compares favorably with the one obtained using other successful mean field theories, which range from 1.5 to 3.0 MeV for optimized Skyrme functionals and 0.7 to 3.0 for the Gogny functionals. The other properties that have been calculated and compared to experiment are nuclear radii, the giant monopole resonance, and spontaneous fission lifetimes.

Mechanical properties of hydrogenated bilayer graphene

NASA Astrophysics Data System (ADS)

Andrew, R. C.; Mapasha, R. E.; Chetty, N.

2013-06-01

Using first principle methods, we study the mechanical properties of monolayer and bilayer graphene with 50% and 100% coverage of hydrogen. We employ the vdW-DF, vdW-DF-C09x, and vdW-DF2-C09x van der Waals functionals for the exchange correlation interactions that give significantly improved interlayer spacings and energies. We also use the PBE form for the generalized gradient corrected exchange correlation functional for comparison. We present a consistent theoretical framework for the in-plane layer modulus and the out-of-plane interlayer modulus and we calculate, for the first time, these properties for these systems. This gives a measure of the change of the strength properties when monolayer and bilayer graphene are hydrogenated. Moreover, comparing the relative performance of these functionals in describing hydrogenated bilayered graphenes, we also benchmark these functionals in how they calculate the properties of graphite.

Comparative study of the functional properties of three legume seed isolates: adzuki, pea and soy bean.

PubMed

Barac, Miroljub B; Pesic, Mirjana B; Stanojevic, Sladjana P; Kostic, Aleksandar Z; Bivolarevic, Vanja

2015-05-01

The aim of this work was to compare functional properties including solubility, emulsifying and foaming properties of native and thermally treated adzuki, soy and pea protein isolates prepared under the same conditions. These functional properties were tested at four pH values: pH 3.0, pH 5.0, pH 7.0 and pH 8.0. The lowest solubility at all pH values were obtained for isolate of adzuki whereas isolates of soybean had the highest values at almost all pHs. Thermal treatment reduced solubility of soy and pea isolates at all pH values, whereas solubility of adzuki isolate was unchanged, except at pH 8. Native isolate of adzuki had the best emulsifying properties at pH 7.0 whereas at the other pH values some of native pea and soybean protein isolates were superior. After thermal treatment, depending on tested pH and selected variety all of three species could be a good emulsifier. Native soy protein isolates formed the most stable foams at all pHs. Thermal treatment significantly improved foaming properties of adzuki isolate, whereas reduced foaming capacity of soy and pea isolates, but could improve foam stability of these isolates at specific pH. Appropriate selection of legume seed as well as variety could have great importance in achievement of desirable functional properties of final products. All three tested species could find specific application in wide range of food products.

Enhanced mechanical properties of epoxy nanocomposites by mixing noncovalently functionalized boron nitride nanoflakes.

PubMed

Lee, Dongju; Song, Sung Ho; Hwang, Jaewon; Jin, Sung Hwan; Park, Kwang Hyun; Kim, Bo Hyun; Hong, Soon Hyung; Jeon, Seokwoo

2013-08-12

The influence of surface modifications on the mechanical properties of epoxy-hexagonal boron nitride nanoflake (BNNF) nanocomposites is investigated. Homogeneous distributions of boron nitride nanoflakes in a polymer matrix, preserving intrinsic material properties of boron nitride nanoflakes, is the key to successful composite applications. Here, a method is suggested to obtain noncovalently functionalized BNNFs with 1-pyrenebutyric acid (PBA) molecules and to synthesize epoxy-BNNF nanocomposites with enhanced mechanical properties. The incorporation of noncovalently functionalized BNNFs into epoxy resin yields an elastic modulus of 3.34 GPa, and 71.9 MPa ultimate tensile strength at 0.3 wt%. The toughening enhancement is as high as 107% compared to the value of neat epoxy. The creep strain and the creep compliance of the noncovalently functionalized BNNF nanocomposite is significantly less than the neat epoxy and the nonfunctionalized BNNF nanocomposite. Noncovalent functionalization of BNNFs is effective to increase mechanical properties by strong affinity between the fillers and the matrix. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2013-06-27

A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is performed using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Our computed results show that the screened hybrid HSE functional gives a good description of the electronic and structural properties of actinide dioxides (strongly correlated insulators) when compared with available experimental data. However, there are still some problems reproducing the electronic properties of actinide nitrides and carbides (strongly correlated metals). In addition, in order to compare with the results by HSE, the structures, electronic, and magnetic properties of thesemore » actinide compounds are also investigated in the PBE and PBE+U approximation. Interestingly, the density of states of UN obtained with PBE compares well with the experimental photoemission spectra, in contrast to the hybrid approximation. This is presumably related to the need of additional screening in the Hartree–Fock exchange term of the metallic phases.« less

Explanation and inference: mechanistic and functional explanations guide property generalization.

PubMed

Lombrozo, Tania; Gwynne, Nicholas Z

2014-01-01

The ability to generalize from the known to the unknown is central to learning and inference. Two experiments explore the relationship between how a property is explained and how that property is generalized to novel species and artifacts. The experiments contrast the consequences of explaining a property mechanistically, by appeal to parts and processes, with the consequences of explaining the property functionally, by appeal to functions and goals. The findings suggest that properties that are explained functionally are more likely to be generalized on the basis of shared functions, with a weaker relationship between mechanistic explanations and generalization on the basis of shared parts and processes. The influence of explanation type on generalization holds even though all participants are provided with the same mechanistic and functional information, and whether an explanation type is freely generated (Experiment 1), experimentally provided (Experiment 2), or experimentally induced (Experiment 2). The experiments also demonstrate that explanations and generalizations of a particular type (mechanistic or functional) can be experimentally induced by providing sample explanations of that type, with a comparable effect when the sample explanations come from the same domain or from a different domains. These results suggest that explanations serve as a guide to generalization, and contribute to a growing body of work supporting the value of distinguishing mechanistic and functional explanations.

Temperature Dependent Electrical Transport Properties of Ni-Cr and Co-Cr Binary Alloys

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

Thakore, B. Y.; Khambholja, S. G.; Bhatt, N. K.

2011-12-12

The temperature dependent electrical transport properties viz. electrical resistivity and thermal conductivity of Ni{sub 10}Cr{sub 90} and Co{sub 20}Cr{sub 80} alloys are computed at various temperatures. The electrical resistivity has been calculated according to Faber-Ziman model combined with Ashcroft-Langreth partial structure factors. In the present work, to include the ion-electron interaction, we have used a well tested local model potential. For exchange-correlation effects, five different forms of local field correction functions due to Hartree (H), Taylor (T), Ichimaru and Utsumi (IU), Farid et al (F) and Sarkar et al (S) are used. The present results due to S function aremore » in good agreement with the experimental data as compared to results obtained using other four functions. The S functions satisfy compressibility sum rule in long wave length limit more accurately as compared to T, IU and F functions, which may be responsible for better agreement of results, obtained using S function. Also, present result confirms the validity of present approach in determining the transport properties of alloys like Ni-Cr and Co-Cr.« less

Enhanced lysis and accelerated establishment of viscoelastic properties of fibrin clots are associated with pulmonary embolism.

PubMed

Martinez, Marissa R; Cuker, Adam; Mills, Angela M; Crichlow, Amanda; Lightfoot, Richard T; Chernysh, Irina N; Nagaswami, Chandrasekaran; Weisel, John W; Ischiropoulos, Harry

2014-03-01

The factors that contribute to pulmonary embolism (PE), a potentially fatal complication of deep vein thrombosis (DVT), remain poorly understood. Whereas fibrin clot structure and functional properties have been implicated in the pathology of venous thromboembolism and the risk for cardiovascular complications, their significance in PE remains uncertain. Therefore, we systematically compared and quantified clot formation and lysis time, plasminogen levels, viscoelastic properties, activated factor XIII cross-linking, and fibrin clot structure in isolated DVT and PE subjects. Clots made from plasma of PE subjects showed faster clot lysis times with no differences in lag time, rate of clot formation, or maximum absorbance of turbidity compared with DVT. Differences in lysis times were not due to alterations in plasminogen levels. Compared with DVT, clots derived from PE subjects showed accelerated establishment of viscoelastic properties, documented by a decrease in lag time and an increase in the rate of viscoelastic property formation. The rate and extent of fibrin cross-linking by activated factor XIII were similar between clots from DVT and PE subjects. Electron microscopy revealed that plasma fibrin clots from PE subjects exhibited lower fiber density compared with those from DVT subjects. These data suggest that clot structure and functional properties differ between DVT and PE subjects and provide insights into mechanisms that may regulate embolization.

Enhanced lysis and accelerated establishment of viscoelastic properties of fibrin clots are associated with pulmonary embolism

PubMed Central

Martinez, Marissa R.; Cuker, Adam; Mills, Angela M.; Crichlow, Amanda; Lightfoot, Richard T.; Chernysh, Irina N.; Nagaswami, Chandrasekaran; Weisel, John W.

2014-01-01

The factors that contribute to pulmonary embolism (PE), a potentially fatal complication of deep vein thrombosis (DVT), remain poorly understood. Whereas fibrin clot structure and functional properties have been implicated in the pathology of venous thromboembolism and the risk for cardiovascular complications, their significance in PE remains uncertain. Therefore, we systematically compared and quantified clot formation and lysis time, plasminogen levels, viscoelastic properties, activated factor XIII cross-linking, and fibrin clot structure in isolated DVT and PE subjects. Clots made from plasma of PE subjects showed faster clot lysis times with no differences in lag time, rate of clot formation, or maximum absorbance of turbidity compared with DVT. Differences in lysis times were not due to alterations in plasminogen levels. Compared with DVT, clots derived from PE subjects showed accelerated establishment of viscoelastic properties, documented by a decrease in lag time and an increase in the rate of viscoelastic property formation. The rate and extent of fibrin cross-linking by activated factor XIII were similar between clots from DVT and PE subjects. Electron microscopy revealed that plasma fibrin clots from PE subjects exhibited lower fiber density compared with those from DVT subjects. These data suggest that clot structure and functional properties differ between DVT and PE subjects and provide insights into mechanisms that may regulate embolization. PMID:24414255

Investigation on the electrochemical interfacial properties of 2-aminothiophenol functionalized graphene oxide modified electrode

NASA Astrophysics Data System (ADS)

Immanuel, Susan; Aparna T., K.; Sivasubramanian, R.

2018-04-01

In this paper the interfacial behavior of graphene oxide and 2-aminothiophenol functionalized graphene oxide was investigated by electrochemical method. The GO was prepared by modified Hummers method and the 2-aminothiophenol was covalently attached on the surface of GO sheets. The electrochemical properties were investigated using a redox couple and the electrokinetic parameter was inferred. It was found that the ATP-GO exhibited slow kinetics compared to GO due to the increased deformation of GO sheets after ATP functionalization.

Effect of a Periodized Power Training Program on the Functional Performances and Contractile Properties of the Quadriceps in Sprinters

ERIC Educational Resources Information Center

Kamandulis, Sigitas; Skurvydas, Albertas; Brazaitis, Marius; Stanislovaitis, Aleksas; Duchateau, Jacques; Stanislovaitiene, Jurate

2012-01-01

Our purpose was to compare the effect of a periodized preparation consisting of power endurance training and high-intensity power training on the contractile properties of the quadriceps muscle and functional performances in well trained male sprinters (n = 7). After 4 weeks of high-intensity power training, 60-m sprint running time improved by an…

On computing special functions in marine engineering

NASA Astrophysics Data System (ADS)

Constantinescu, E.; Bogdan, M.

2015-11-01

Important modeling applications in marine engineering conduct us to a special class of solutions for difficult differential equations with variable coefficients. In order to be able to solve and implement such models (in wave theory, in acoustics, in hydrodynamics, in electromagnetic waves, but also in many other engineering fields), it is necessary to compute so called special functions: Bessel functions, modified Bessel functions, spherical Bessel functions, Hankel functions. The aim of this paper is to develop numerical solutions in Matlab for the above mentioned special functions. Taking into account the main properties for Bessel and modified Bessel functions, we shortly present analytically solutions (where possible) in the form of series. Especially it is studied the behavior of these special functions using Matlab facilities: numerical solutions and plotting. Finally, it will be compared the behavior of the special functions and point out other directions for investigating properties of Bessel and spherical Bessel functions. The asymptotic forms of Bessel functions and modified Bessel functions allow determination of important properties of these functions. The modified Bessel functions tend to look more like decaying and growing exponentials.

Psychometric Comparison of the Functional Assessment Instruments QABF, FACT and FAST for Self-Injurious, Stereotypic and Aggressive/Destructive Behaviour

ERIC Educational Resources Information Center

Zaja, Rebecca H.; Moore, Linda; van Ingen, Daniel J.; Rojahn, Johannes

2011-01-01

Background: Psychometric properties of three functional assessment rating scales were compared for three types of target behaviours [self-injurious behaviour (SIB), stereotypic behaviour and aggressive/destructive behaviour]. Materials and method: The "Questions about Behavioural Function" (QABF), the "Functional Assessment for…

Influence of different emulsifiers on characteristics of eggless cake containing soy milk: Modeling of physical and sensory properties by mixture experimental design.

PubMed

Rahmati, Nazanin Fatemeh; Mazaheri Tehrani, Mostafa

2014-09-01

Emulsifiers of different structures and functionalities are important ingredients usually used in baking cakes with satisfactory properties. In this study, three emulsifiers including distilled glycerol mono stearate (DGMS), lecithin and sorbitan mono stearate (SMS) were used to bake seven eggless cakes containing soy milk and optimization was performed by using mixture experimental design to produce an eggless cake sample with optimized properties. Physical properties of cake batters (viscosity, specific gravity and stability), cake quality parameters (moisture loss, density, specific volume, volume index, contour, symmetry, color and texture) and sensory attributes of eggless cakes were analyzed to investigate functional potential of the emulsifiers and results were compared with those of control cake containing egg. Almost in all cases emulsifiers, compared to the control cake, changed properties of eggless cakes significantly. Regarding models of different response variables (except for some properties) and their high R(2) (99.51-100), it could be concluded that models obtained by mixture design were significantly fitted for the studied responses.

Rapid comparison of properties on protein surface

PubMed Central

Sael, Lee; La, David; Li, Bin; Rustamov, Raif; Kihara, Daisuke

2008-01-01

The mapping of physicochemical characteristics onto the surface of a protein provides crucial insights into its function and evolution. This information can be further used in the characterization and identification of similarities within protein surface regions. We propose a novel method which quantitatively compares global and local properties on the protein surface. We have tested the method on comparison of electrostatic potentials and hydrophobicity. The method is based on 3D Zernike descriptors, which provides a compact representation of a given property defined on a protein surface. Compactness and rotational invariance of this descriptor enable fast comparison suitable for database searches. The usefulness of this method is exemplified by studying several protein families including globins, thermophilic and mesophilic proteins, and active sites of TIM β/α barrel proteins. In all the cases studied, the descriptor is able to cluster proteins into functionally relevant groups. The proposed approach can also be easily extended to other surface properties. This protein surface-based approach will add a new way of viewing and comparing proteins to conventional methods, which compare proteins in terms of their primary sequence or tertiary structure. PMID:18618695

Rapid comparison of properties on protein surface.

PubMed

Sael, Lee; La, David; Li, Bin; Rustamov, Raif; Kihara, Daisuke

2008-10-01

The mapping of physicochemical characteristics onto the surface of a protein provides crucial insights into its function and evolution. This information can be further used in the characterization and identification of similarities within protein surface regions. We propose a novel method which quantitatively compares global and local properties on the protein surface. We have tested the method on comparison of electrostatic potentials and hydrophobicity. The method is based on 3D Zernike descriptors, which provides a compact representation of a given property defined on a protein surface. Compactness and rotational invariance of this descriptor enable fast comparison suitable for database searches. The usefulness of this method is exemplified by studying several protein families including globins, thermophilic and mesophilic proteins, and active sites of TIM beta/alpha barrel proteins. In all the cases studied, the descriptor is able to cluster proteins into functionally relevant groups. The proposed approach can also be easily extended to other surface properties. This protein surface-based approach will add a new way of viewing and comparing proteins to conventional methods, which compare proteins in terms of their primary sequence or tertiary structure.

Mechanical and biological properties of the micro-/nano-grain functionally graded hydroxyapatite bioceramics for bone tissue engineering.

PubMed

Zhou, Changchun; Deng, Congying; Chen, Xuening; Zhao, Xiufen; Chen, Ying; Fan, Yujiang; Zhang, Xingdong

2015-08-01

Functionally graded materials (FGM) open the promising approach for bone tissue repair. In this study, a novel functionally graded hydroxyapatite (HA) bioceramic with micrograin and nanograin structure was fabricated. Its mechanical properties were tailored by composition of micrograin and nanograin. The dynamic mechanical analysis (DMA) indicated that the graded HA ceramics had similar mechanical property compared to natural bones. Their cytocompatibility was evaluated via fluorescent microscopy and MTT colorimetric assay. The viability and proliferation of rabbit bone marrow mesenchymal stem cells (BMSCs) on ceramics indicated that this functionally graded HA ceramic had better cytocompatibility than conventional HA ceramic. This study demonstrated that functionally graded HA ceramics create suitable structures to satisfy both the mechanical and biological requirements of bone tissues. Copyright © 2015 Elsevier Ltd. All rights reserved.

Using the Cumulative Common Log-Odds Ratio to Identify Differential Item Functioning of Rating Scale Items in the Exercise and Sport Sciences

ERIC Educational Resources Information Center

Penfield, Randall D.; Giacobbi, Peter R., Jr.; Myers, Nicholas D.

2007-01-01

One aspect of construct validity is the extent to which the measurement properties of a rating scale are invariant across the groups being compared. An increasingly used method for assessing between-group differences in the measurement properties of items of a scale is the framework of differential item functioning (DIF). In this paper we…

RNA Nanostructures – Methods and Protocols | Center for Cancer Research

Cancer.gov

RNA nanotechnology is a young field with many potential applications. The goal is to utilize designed RNA strands, such that the obtained constructs have specific properties in terms of shape and functionality. RNA has potential functionalities that are comparable to that of proteins, but possesses (compared to proteins) simpler design principles akin to DNA. The promise is

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.

PubMed

Rohrdanz, Mary A; Martins, Katie M; Herbert, John M

2009-02-07

We introduce a hybrid density functional that asymptotically incorporates full Hartree-Fock exchange, based on the long-range-corrected exchange-hole model of Henderson et al. [J. Chem. Phys. 128, 194105 (2008)]. The performance of this functional, for ground-state properties and for vertical excitation energies within time-dependent density functional theory, is systematically evaluated, and optimal values are determined for the range-separation parameter, omega, and for the fraction of short-range Hartree-Fock exchange. We denote the new functional as LRC-omegaPBEh, since it reduces to the standard PBEh hybrid functional (also known as PBE0 or PBE1PBE) for a certain choice of its two parameters. Upon optimization of these parameters against a set of ground- and excited-state benchmarks, the LRC-omegaPBEh functional fulfills three important requirements: (i) It outperforms the PBEh hybrid functional for ground-state atomization energies and reaction barrier heights; (ii) it yields statistical errors comparable to PBEh for valence excitation energies in both small and medium-sized molecules; and (iii) its performance for charge-transfer excitations is comparable to its performance for valence excitations. LRC-omegaPBEh, with the parameters determined herein, is the first density functional that satisfies all three criteria. Notably, short-range Hartree-Fock exchange appears to be necessary in order to obtain accurate ground-state properties and vertical excitation energies using the same value of omega.

Electronic transport properties of nano-scale Si films: an ab initio study

NASA Astrophysics Data System (ADS)

Maassen, Jesse; Ke, Youqi; Zahid, Ferdows; Guo, Hong

2010-03-01

Using a recently developed first principles transport package, we study the electronic transport properties of Si films contacted to heavily doped n-type Si leads. The quantum transport analysis is carried out using density functional theory (DFT) combined with nonequilibrium Green's functions (NEGF). This particular combination of NEGF-DFT allows the investigation of Si films with thicknesses in the range of a few nanometers and lengths up to tens of nanometers. We calculate the conductance, the momentum resolved transmission, the potential profile and the screening length as a function of length, thickness, orientation and surface structure. Moreover, we compare the properties of Si films with and without a top surface passivation by hydrogen.

Functional properties of tropical banded cricket (Gryllodes sigillatus) protein hydrolysates.

PubMed

Hall, Felicia G; Jones, Owen G; O'Haire, Marguerite E; Liceaga, Andrea M

2017-06-01

Recently, the benefits of entomophagy have been widely discussed. Due to western cultures' reluctance, entomophagy practices are leaning more towards incorporating insects into food products. In this study, whole crickets (Gryllodes sigillatus) were hydrolyzed with alcalase at 0.5, 1.5, and 3.0% (w/w) for 30, 60, and 90min. Degree of hydrolysis (DH), amino acid composition, solubility, emulsion and foaming properties were evaluated. Hydrolysis produced peptides with 26-52% DH compared to the control containing no enzyme (5% DH). Protein solubility of hydrolysates improved (p<0.05) over a range of pH's, exhibiting >30% soluble protein at pH 3 and 7 and 50-90% at alkaline pH, compared with the control. Emulsion activity index ranged from 7 to 32m 2 /g, while foamability ranged from 100 to 155% for all hydrolysates. These improved functional properties demonstrate the potential to develop cricket protein hydrolysates as a source of functional alternative protein in food ingredient formulations. Copyright © 2016 Elsevier Ltd. All rights reserved.

A comparative study of the rheological and sensory properties of a petroleum-free and a petroleum-based cosmetic cream.

PubMed

Wang, Fan C; Marangoni, Alejandro G

A petroleum-free skin cream was developed using food-grade ingredients. The rheological and sensorial properties of this petroleum-free skin cream were compared to a commercially available petroleum-based skin cream. Specifically, large-amplitude oscillatory shear (LAOS) characterization of the two skin creams was performed. The petroleum-free skin cream showed similar linear and nonlinear viscoelastic rheological properties, comparable skin hydration functions, and consumer acceptance as the commercially available skin cream. A schematic diagram aiming to correlate the physical and sensorial properties of skin cream was also proposed at the end of the work. Results of this work could provide the cosmetic industry necessary information for the development of alternatives for petroleum-based skin creams.

Comparative study on proximate, functional, mineral, and antinutrient composition of fermented, defatted, and protein isolate of Parkia biglobosa seed.

PubMed

Ogunyinka, Bolajoko I; Oyinloye, Babatunji E; Osunsanmi, Foluso O; Kappo, Abidemi P; Opoku, Andrew R

2017-01-01

The use of plant-derived foods in the prevention, treatment, and management of metabolic diseases especially diabetes has gained prominence; this has been associated with their physicochemical properties. This study was conducted to compare the proximate, functional, mineral, and antinutrient composition of the fermented seeds, the defatted seeds, and the protein isolate from Parkia biglobosa seeds. The results showed that the fermented, defatted, and protein isolate varied in composition within the parameters studied. The proximate analysis revealed that the protein isolate had the highest ash (6.0%) and protein (59.4%) as well as the lowest fat (5.7%) and moisture (5.1%) content when compared to the fermented and defatted samples. In like manner, the functional properties of the protein isolate were relatively better than those of the fermented and defatted samples, with oil absorption capacity of 4.2% and emulsion capacity of 82%. The magnesium and zinc content of the protein isolate were significantly higher when compared with the fermented and defatted samples, while a negligible amount of antinutrient was present in all the samples, with the protein isolate having the lowest quantity. The overall data suggest that the protein isolate had better proximate, mineral, functional, and antinutrient properties when compared to the fermented and defatted samples. Therefore, the synergistic effect of all these components present in the protein isolate from P. biglobosa seed in association with its low carbohydrate and high protein/ash contents could play a vital role in the management of diabetes and its associated complications.

Physicochemical Characterization of Functional Lignin–Silica Hybrid Fillers for Potential Application in Abrasive Tools

PubMed Central

Strzemiecka, Beata; Klapiszewski, Łukasz; Jamrozik, Artur; Szalaty, Tadeusz J.; Matykiewicz, Danuta; Sterzyński, Tomasz; Voelkel, Adam; Jesionowski, Teofil

2016-01-01

Functional lignin–SiO2 hybrid fillers were prepared for potential application in binders for phenolic resins, and their chemical structure was characterized. The properties of these fillers and of composites obtained from them with phenolic resin were compared with those of systems with lignin or silica alone. The chemical structure of the materials was investigated by Fourier transform infrared spectroscopy (FT-IR) and carbon-13 nuclear magnetic resonance spectroscopy (13C CP MAS NMR). The thermal stability of the new functional fillers was examined by thermogravimetric analysis–mass spectrometry (TG-MS). Thermo-mechanical properties of the lignin–silica hybrids and resin systems were investigated by dynamic mechanical thermal analysis (DMTA). The DMTA results showed that abrasive composites with lignin–SiO2 fillers have better thermo-mechanical properties than systems with silica alone. Thus, fillers based on lignin might provide new, promising properties for the abrasive industry, combining the good properties of lignin as a plasticizer and of silica as a filler improving mechanical properties. PMID:28773639

Indications for quantum computation requirements from comparative brain analysis

NASA Astrophysics Data System (ADS)

Bernroider, Gustav; Baer, Wolfgang

2010-04-01

Whether or not neuronal signal properties can engage 'non-trivial', i.e. functionally significant, quantum properties, is the subject of an ongoing debate. Here we provide evidence that quantum coherence dynamics can play a functional role in ion conduction mechanism with consequences on the shape and associative character of classical membrane signals. In particular, these new perspectives predict that a specific neuronal topology (e.g. the connectivity pattern of cortical columns in the primate brain) is less important and not really required to explain abilities in perception and sensory-motor integration. Instead, this evidence is suggestive for a decisive role of the number and functional segregation of ion channel proteins that can be engaged in a particular neuronal constellation. We provide evidence from comparative brain studies and estimates of computational capacity behind visual flight functions suggestive for a possible role of quantum computation in biological systems.

Electronic properties of ZnPSe3-MoS2 Van der Waals heterostructure

NASA Astrophysics Data System (ADS)

Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K.

2018-04-01

We present a comparative study of electronic properties of ZnPSe3-MoS2 heterostructure using GGA-PBE functional and DFT-D2 method within the framework of density functional theory (DFT). Electronic band structure for the considered heterostructure shows a direct band gap semiconducting character. A decrease in band gap is observed with the heterostructuring as compared to their constituent pristine monolayers. The alignment of valance band maxima and conduction band minima on different layers in heterostructure indicate the physical separation of charge carriers. A work function of 5.31 eV has been calculated for ZnPSe3-MoS2 heterostructure. These results provide a physical basis for the potential applications of these ZnPSe3-MoS2 heterostructure in optoelectronic devices.

Method and apparatus for determination of mechanical properties of functionally-graded materials

DOEpatents

Giannakopoulos, Antonios E.; Suresh, Subra

1999-01-01

Techniques for the determination of mechanical properties of homogenous or functionally-graded materials from indentation testing are presented. The technique is applicable to indentation on the nano-scale through the macro-scale including the geological scale. The technique involves creating a predictive load/depth relationship for a sample, providing an experimental load/depth relationship, comparing the experimental data to the predictive data, and determining a physical characteristic from the comparison.

Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach.

PubMed

Kim, Sunghee; Kim, Ki Chul; Lee, Seung Woo; Jang, Seung Soon

2016-07-27

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications. In this work, we study the thermodynamic and redox properties of graphene functionalized with carbonyl and hydroxyl groups, and the evolution of these properties with the number, types and distribution of functional groups by employing the density functional theory method. It is found that the redox potential of the functionalized graphene is sensitive to the types, number, and distribution of oxygen functional groups. First, the carbonyl group induces higher redox potential than the hydroxyl group. Second, more carbonyl groups would result in higher redox potential. Lastly, the locally concentrated distribution of the carbonyl group is more beneficial to have higher redox potential compared to the uniformly dispersed distribution. In contrast, the distribution of the hydroxyl group does not affect the redox potential significantly. Thermodynamic investigation demonstrates that the incorporation of carbonyl groups at the edge of graphene is a promising strategy for designing thermodynamically stable positive electrode materials with high redox potentials.

Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study

NASA Astrophysics Data System (ADS)

Margar, Sachin N.; Sekar, Nagaiyan

2016-06-01

Nonlinear optical (NLO) properties of curcumin were studied using solvatochromic method and density functional theory (DFT). DFT calculations were performed to determine the static first hyperpolarisability (βο) and its related properties (μ, α0,Δα, β, ?) for curcumin, using B3LYP functional with 6-31G (d), 6-311+G (d) and 6-311+G (d,p) basis sets at the ground-state and excited-state geometries and with CAM-B3LYP using 6-311+G (d,p) basis sets at the ground-state geometry in different solvent environments. In polar solvent environment, the values are slightly lower as compared to the non-polar solvent environments. The results obtained are correlated with the polarisability parameter αCT, first hyperpolarisability parameter βCT and the solvatochromic descriptor of γSDobtained by the solvatochromic method. The static first hyperpolarisability (βο) and its related properties were compared with urea and dibenzoylmethane (β-diketonate) and it is observed that curcumin shows very large values for first hyperpolarisability and its components.

Graph theoretical analysis reveals disrupted topological properties of whole brain functional networks in temporal lobe epilepsy.

PubMed

Wang, Junjing; Qiu, Shijun; Xu, Yong; Liu, Zhenyin; Wen, Xue; Hu, Xiangshu; Zhang, Ruibin; Li, Meng; Wang, Wensheng; Huang, Ruiwang

2014-09-01

Temporal lobe epilepsy (TLE) is one of the most common forms of drug-resistant epilepsy. Previous studies have indicated that the TLE-related impairments existed in extensive local functional networks. However, little is known about the alterations in the topological properties of whole brain functional networks. In this study, we acquired resting-state BOLD-fMRI (rsfMRI) data from 26 TLE patients and 25 healthy controls, constructed their whole brain functional networks, compared the differences in topological parameters between the TLE patients and the controls, and analyzed the correlation between the altered topological properties and the epilepsy duration. The TLE patients showed significant increases in clustering coefficient and characteristic path length, but significant decrease in global efficiency compared to the controls. We also found altered nodal parameters in several regions in the TLE patients, such as the bilateral angular gyri, left middle temporal gyrus, right hippocampus, triangular part of left inferior frontal gyrus, left inferior parietal but supramarginal and angular gyri, and left parahippocampus gyrus. Further correlation analysis showed that the local efficiency of the TLE patients correlated positively with the epilepsy duration. Our results indicated the disrupted topological properties of whole brain functional networks in TLE patients. Our findings indicated the TLE-related impairments in the whole brain functional networks, which may help us to understand the clinical symptoms of TLE patients and offer a clue for the diagnosis and treatment of the TLE patients. Copyright © 2014 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.

Functional properties of yam bean (Pachyrhizus erosus) starch.

PubMed

Mélo, E A; Stamford, T L M; Silva, M P C; Krieger, N; Stamford, N P

2003-08-01

The study was carried out in order to determine and establish the functional characters of starch extracted from yam bean (Pachyrhizus erosus (L) Urban) compared with cassava starch. Yam bean is a tropical tuber legume easily grown and holds a great potential as a new source of starch. Yam bean starch shows functional properties which are peculiar to those of most starch root crops. Gelatinization temperature (53-63 degrees C) and the pasting temperature (64.5 degrees C) are less than those of cereal starch, however, the swelling power is high (54.4 g gel/g dried starch). Yam bean starch paste presents a high viscosity profile, high retrogradation tendency and low stability on cooking. The functional properties of yam bean starch, similar to those of cassava starch, allows yam bean to be used as a potential new source of starch.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

Preparation and Properties of Nanocomposites from Pristine and Modified SWCNTs of Comparable Average Aspect Ratios

NASA Technical Reports Server (NTRS)

Smith, Joseph G.; Delozier, Donavon M.; Watson, Kent A.; Connell, John W.; Bekyarova, E.; Haddon, R.; Yu, A.

2008-01-01

Low color, flexible, space-durable polyimide films with inherent and robust electrical conductivity to dissipate electrostatic charge (ESC) have been under investigation as part of a materials development activity for future NASA space missions. The use of single-walled carbon nanotubes (SWCNTs) is one means to achieving this goal. Even though the concentration of SWCNTs needed to achieve ESC dissipation is typically low, it is dependent upon purity, size, dispersion, and functionalization. In this study, SWCNTs prepared by the electric arc discharge method were used to synthesize nanocomposites using the LaRC(TradeMark) CP2 backbone as the matrix. Pristine and functionalized SWCNTs were mixed with an alkoxysilane terminated amide acid of LaRC(TradeMark) CP2 and the soluble imide form of the polymer and the resultant nanocomposites evaluated for mechanical, thermal, and electrical properties. Due to the preparative conditions for the pristine and functionalized SWCNTs, the average aspect ratio for both was comparable. This permitted the assessment of SWCNT functionalization with respect to various interactions (e.g. van der Waals, hydrogen bonding, covalent bond formation, etc.) with the matrix and the macroscopic effects upon nanocomposite properties. The results of this study are described herein.

Role of chemical functional groups on thermal and electrical properties of various graphene oxide derivatives: a comparative x-ray photoelectron spectroscopy analysis

NASA Astrophysics Data System (ADS)

Balaji Mohan, Velram; Jakisch, Lothar; Jayaraman, Krishnan; Bhattacharyya, Debes

2018-03-01

In recent years, graphene and its derivatives have become prominent subject matter due to their fascinating combination of properties and potential applications in a number application. While several fundamental studies have been progressed, there is a particular need to understand how different graphene derivatives are influenced in terms of their electrical and thermal conductivities by different functional groups they end up with through their manufacturing and functionalisation methods. This article addresses of the role of different functional groups present of different of reduced graphene oxides (rGO) concerning their electrical and thermal properties, and the results were compared with elemental analyses of functionalised reduced graphene oxide (frGO) and graphene. The results showed that electrical and thermal conductivities of the rGO samples, highly dependent on the presence of residual functional groups from oxidation, reduction and functionalisation processes. The increase in reduction of oxygen, hydroxyl, carboxylic, epoxide moieties and heterocyclic compounds increase the specific surface area of the samples through which the mean electron path has increased. This improved both electrical and thermal conductivities together in all the samples which were highly dependent on the efficiency of different reductant used in this study.

Evaluation of the measurement properties of self-reported health-related work-functioning instruments among workers with common mental disorders.

PubMed

Abma, Femke I; van der Klink, Jac J L; Terwee, Caroline B; Amick, Benjamin C; Bültmann, Ute

2012-01-01

During the past decade, common mental disorders (CMD) have emerged as a major public and occupational health problem in many countries. Several instruments have been developed to measure the influence of health on functioning at work. To select appropriate instruments for use in occupational health practice and research, the measurement properties (eg, reliability, validity, responsiveness) must be evaluated. The objective of this study is to appraise critically and compare the measurement properties of self-reported health-related work-functioning instruments among workers with CMD. A systematic review was performed searching three electronic databases. Papers were included that: (i) mainly focused on the development and/or evaluation of the measurement properties of a self-reported health-related work-functioning instrument; (ii) were conducted in a CMD population; and (iii) were fulltext original papers. Quality appraisal was performed using the consensus-based standards for the selection of health status measurement instruments (COSMIN) checklist. Five papers evaluating measurement properties of five self-reported health-related work-functioning instruments in CMD populations were included. There is little evidence available for the measurement properties of the identified instruments in this population, mainly due to low methodological quality of the included studies. The available evidence on measurement properties is based on studies of poor-to-fair methodological quality. Information on a number of measurement properties, such as measurement error, content validity, and cross-cultural validity is still lacking. Therefore, no evidence-based decisions and recommendations can be made for the use of health-related work functioning instruments. Studies of high methodological quality are needed to properly assess the existing instruments' measurement properties.

Recovery of soluble proteins from migratory locust (Locusta migratoria) and characterisation of their compositional and techno-functional properties.

PubMed

Purschke, Benedict; Tanzmeister, Helene; Meinlschmidt, Pia; Baumgartner, Sabine; Lauter, Kathrin; Jäger, Henry

2018-04-01

Edible insects emerged as an alternative source of high-quality proteins. Therefore, the effect of an extraction procedure for the recovery of migratory locust (Locusta migratoria) protein concentrate (MLPC) on the compositional characteristics and techno-functional properties was studied. The influence of pH value (2-10) and salt concentration (0, 1 and 3% w/v) on techno-functional properties was evaluated. Proteins were identified and characterized by RP-HPLC, SDS-PAGE and LC-MS/MS. The initial crude protein content of the whole locusts (65.9% on dry base) could be enhanced to 82.3% (MLPC). Solubility profiles of MLPC showed maximum solubility at pH9 (100%). Promising functionality comparable to egg white protein in terms of emulsifying activity at pH5, foamability at pH3 and 3% NaCl, and foam stability at pH9 were found. Consequently, MLPC offers a nutritious protein source with good functional properties at certain conditions, which could be used as food ingredient in a variety of food systems. Copyright © 2018 Elsevier Ltd. All rights reserved.

Aging Effects in Polymer Composites

NASA Technical Reports Server (NTRS)

Chamis, Chistos C.; McManus, Hugh L.

1999-01-01

Simulation of composites degradation due to aging are described. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. Aging effects at the laminate, ply, and micro levels are evaluated, to determine failure of any kind. The results obtained show substantial ply stress built up as a result of aging accompanied by comparable laminate strength degradation in matrix dominated composite strengths.

Measurement Properties of the Functional Rating Index: A systematic Review and Meta-analysis.

PubMed

Bai, Zhongfei; Shu, Tian; Lu, Jiani; Niu, Wenxin

2018-04-13

A systematic review and meta-analysis. To assess the measurement properties of the Functional Rating Index (FRI) and determine whether its measurement properties are comparable with other region-specific questionnaires. In addition to low back pain (LBP) and neck pain (NP), multi-region spinal pain (SP) is a common problem with a considerable prevalence in the general population. The FRI was built to assess physical functioning in patients with SP. However, a systematic review assessing evidence of its measurement properties in separated populations and a comparison with other questionnaires regarding each measurement property is lacking. Articles concerning the FRI's measurement properties or head-to-head comparison with other questionnaires on measurement properties were obtained from MEDLINE, Embase, CINAHL, and PsycINFO. Two reviewers independently reviewed the articles, extracted data, and conducted the methodological quality assessment. The COnsensus-based Standards for the selection of health Measurement INstruments (COSMIN) checklist was used to assess the methodological quality of the included studies. A total of 18 studies evaluating the FRI's measurement properties, including seven that carried out head-to-head comparisons in at least one measurement property with other questionnaires, were included in the current review. Our findings show strong positive evidence for structural validity and internal consistency in patients with SP and LBP. Evidence for most of the FRI's measurement properties is limited, conflicting, or even unknown. The current evidence shows that the FRI is comparable with both the ODI and the NDI in responsiveness. However, relevant information about the majority of the other measurement properties is lacking. Our finding suggests that clinicians and researchers should use the FRI with caution until there are more studies with high methodological quality that support the view that it is positive in all measurement properties, especially in regard to patients with multi-region SP. 1.

Local functional descriptors for surface comparison based binding prediction

PubMed Central

2012-01-01

Background Molecular recognition in proteins occurs due to appropriate arrangements of physical, chemical, and geometric properties of an atomic surface. Similar surface regions should create similar binding interfaces. Effective methods for comparing surface regions can be used in identifying similar regions, and to predict interactions without regard to the underlying structural scaffold that creates the surface. Results We present a new descriptor for protein functional surfaces and algorithms for using these descriptors to compare protein surface regions to identify ligand binding interfaces. Our approach uses descriptors of local regions of the surface, and assembles collections of matches to compare larger regions. Our approach uses a variety of physical, chemical, and geometric properties, adaptively weighting these properties as appropriate for different regions of the interface. Our approach builds a classifier based on a training corpus of examples of binding sites of the target ligand. The constructed classifiers can be applied to a query protein providing a probability for each position on the protein that the position is part of a binding interface. We demonstrate the effectiveness of the approach on a number of benchmarks, demonstrating performance that is comparable to the state-of-the-art, with an approach with more generality than these prior methods. Conclusions Local functional descriptors offer a new method for protein surface comparison that is sufficiently flexible to serve in a variety of applications. PMID:23176080

Effect of Functionalization of Graphene Nanoplatelets on the Mechanical and Thermal Properties of Silicone Rubber Composites

PubMed Central

Zhang, Guangwu; Wang, Fuzhong; Dai, Jing; Huang, Zhixiong

2016-01-01

This study investigated the effect of silane and surfactant treatments of graphene nanoplatelets (GnPs) on the mechanical and thermal properties of silicone rubber (SR) composites. GnPs were modified with aminopropyltriethoxysilane (APTES), vinyltrimethoxysilane (VTMS), and Triton X-100, and then the pristine GnPs and functionalized GnPs were individually incorporated into the SR. Compared with the pristine GnP/SR composite, the composites reinforced with modified GnP showed better tensile strength, elongation at break, and thermal conductivity properties due to better dispersion of modified GnPs and stronger interfacial interactions between the modified GnPs and matrix. The mechanical properties and thermal conductivity of the VTMS-GnP/SR composite were comparable to the properties of the Triton-GnP counterpart, but better than that of the APTES-GnP/SR composite. In addition, the VTMS-GnP/SR composite demonstrated the highest thermal stability and crystallization temperature among the four types of composites. The remarkable improvement of mechanical and thermal properties of the VTMS-GnP/SR composite was mainly due to the covalent linkage of VTMS-GnP with SR. The VTMS treatment was a more appropriate modification of GnP particles to improve the multifunctional properties of SR. PMID:28787891

Effect of Functionalization of Graphene Nanoplatelets on the Mechanical and Thermal Properties of Silicone Rubber Composites.

PubMed

Zhang, Guangwu; Wang, Fuzhong; Dai, Jing; Huang, Zhixiong

2016-02-02

This study investigated the effect of silane and surfactant treatments of graphene nanoplatelets (GnPs) on the mechanical and thermal properties of silicone rubber (SR) composites. GnPs were modified with aminopropyltriethoxysilane (APTES), vinyltrimethoxysilane (VTMS), and Triton X-100, and then the pristine GnPs and functionalized GnPs were individually incorporated into the SR. Compared with the pristine GnP/SR composite, the composites reinforced with modified GnP showed better tensile strength, elongation at break, and thermal conductivity properties due to better dispersion of modified GnPs and stronger interfacial interactions between the modified GnPs and matrix. The mechanical properties and thermal conductivity of the VTMS-GnP/SR composite were comparable to the properties of the Triton-GnP counterpart, but better than that of the APTES-GnP/SR composite. In addition, the VTMS-GnP/SR composite demonstrated the highest thermal stability and crystallization temperature among the four types of composites. The remarkable improvement of mechanical and thermal properties of the VTMS-GnP/SR composite was mainly due to the covalent linkage of VTMS-GnP with SR. The VTMS treatment was a more appropriate modification of GnP particles to improve the multifunctional properties of SR.

Mechanical, histological, and functional properties remain inferior in conservatively treated Achilles tendons in rodents: Long term evaluation.

PubMed

Freedman, Benjamin R; Fryhofer, George W; Salka, Nabeel S; Raja, Harina A; Hillin, Cody D; Nuss, Courtney A; Farber, Daniel C; Soslowsky, Louis J

2017-05-03

Conservative treatment (non-operative) of Achilles tendon ruptures is suggested to produce equivalent capacity for return to function; however, long term results and the role of return to activity (RTA) for this treatment paradigm remain unclear. Therefore, the objective of this study was to evaluate the long term response of conservatively treated Achilles tendons in rodents with varied RTA. Sprague Dawley rats (n=32) received unilateral blunt transection of the Achilles tendon followed by randomization into groups that returned to activity after 1-week (RTA1) or 3-weeks (RTA3) of limb casting in plantarflexion, before being euthanized at 16-weeks post-injury. Uninjured age-matched control animals were used as a control group (n=10). Limb function, passive joint mechanics, tendon properties (mechanical, histological), and muscle properties (histological, immunohistochemical) were evaluated. Results showed that although hindlimb ground reaction forces and range of motion returned to baseline levels by 16-weeks post-injury regardless of RTA, ankle joint stiffness remained altered. RTA1 and RTA3 groups both exhibited no differences in fatigue properties; however, the secant modulus, hysteresis, and laxity were inferior compared to uninjured age-matched control tendons. Despite these changes, tendons 16-weeks post-injury achieved secant stiffness levels of uninjured tendons. RTA1 and RTA3 groups had no differences in histological properties, but had higher cell numbers compared to control tendons. No changes in gastrocnemius fiber size or type in the superficial or deep regions were detected, except for type 2x fiber fraction. Together, this work highlights RTA-dependent deficits in limb function and tissue-level properties in long-term Achilles tendon and muscle healing. Copyright © 2017 Elsevier Ltd. All rights reserved.

Mechanical, histological, and functional properties remain inferior in conservatively treated Achilles tendons in rodents: Long term evaluation

PubMed Central

Freedman, Benjamin R; Fryhofer, George W; Salka, Nabeel S; Raja, Harina A; Hillin, Cody D; Nuss, Courtney A; Farber, Daniel C; Soslowsky, Louis J

2017-01-01

Conservative treatment (non-operative) of Achilles tendon ruptures is suggested to produce equivalent capacity for return to function; however, long term results and the role of return to activity (RTA) for this treatment paradigm remain unclear. Therefore, the objective of this study was to evaluate the long term response of conservatively treated Achilles tendons in rodents with varied RTA. Sprague Dawley rats (n=32) received unilateral blunt transection of the Achilles tendon followed by randomization into groups that returned to activity after 1-week (RTA1) or 3-weeks (RTA3) of limb casting in plantarflexion, before being sacrificed at 16-weeks post-injury. Uninjured age-matched control animals were used as a control group (N=10). Limb function, passive joint mechanics, tendon properties (mechanical, histological), and muscle properties (histological, immunohistochemical) were evaluated. Results showed that although hindlimb ground reaction forces and range of motion returned to baseline levels by 16-weeks regardless of RTA, ankle stiffness remained altered. RTA1 and RTA3 groups both exhibited no differences in fatigue properties; however, the secant modulus, hysteresis, and laxity were inferior compared to uninjured age-matched control tendons. Despite these changes, tendons 16-weeks post-injury achieved secant stiffness levels of uninjured tendons. RTA1 and RTA3 groups had no differences in histological properties, but had higher cell numbers compared to control tendons. No changes in gastrocnemius fiber size or type in the superficial or deep regions were detected, except for type 2× fiber fraction. Together, this work highlights RTA-dependent deficits in limb function and tissue-level properties in long-term Achilles tendon and muscle healing. PMID:28366437

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

PubMed

Azarias, Cloé; Adamo, Carlo; Perrier, Aurélie

2016-03-21

An accurate computational strategy for studying the structural, redox and optical properties of thiolated gold nanoclusters (GNCs) using (Time-Dependent) Density Functional Theory is proposed. The influence of the pseudopotential/basis set, solvent description and the choice of the functional has been investigated to model the structural and electronic properties of the Au25(SR)18(-) system, with R being an organic ligand. This study aims to describe with a comparable precision both the GNC and the organic ligands and rationalize the effect of coating on different GNC properties. Two differently coated GNCs have been considered: the system with R = CH2CH2Ph and the GNC coated with 17 alkyl chains (C6H13) and functionalized by one fluorophore pyrene derivative (CH2CH2(NH)(CO)Py). The computational protocol we propose should then be used to design more efficient metal cluster-sensitized solar cells.

Preparation and characterization of functionalized single walled carbon nanotubes (fSWCNT)/ Hydroxyapatite (HAp)-Nylon hybridized composite biomaterial to study the mechanical properties

NASA Astrophysics Data System (ADS)

Khanal, Suraj; Leventouri, Theodora; Mahfuz, Hassan; Rondinone, Adam

2014-03-01

Synthetic hydroxyapatite (HAp) bears poor mechanical properties that limit its applicability in orthopedics. We study the possibility of overcoming such limitations by incorporating functionalized single walled carbon nanotubes (fSWCNT) in a biocompatible/bioactive nano-composite. We present results from synthesis and characterization of samples prepared under different processing parameters. Ultra sonication method was to disperse functionalized single walled carbon nanotubes (fSWCNT) in HAp followed by a simple hot assorting method to incorporate with polymerized ɛ-caprolactam. The fracture toughness of the composite materials was tested in compliance with the ASTM D-5045 standard. We have found that while the fracture toughness strongly depends on the processing parameters, a value comparable to the one for cortical bone is achieved. Mechanical properties, electron microscopy and crystal structure properties of the composite materials will be discussed.

Bacterial Reaction Centers Purified with Styrene Maleic Acid Copolymer Retain Native Membrane Functional Properties and Display Enhanced Stability**

PubMed Central

Swainsbury, David J K; Scheidelaar, Stefan; van Grondelle, Rienk; Killian, J Antoinette; Jones, Michael R

2014-01-01

Integral membrane proteins often present daunting challenges for biophysical characterization, a fundamental issue being how to select a surfactant that will optimally preserve the individual structure and functional properties of a given membrane protein. Bacterial reaction centers offer a rare opportunity to compare the properties of an integral membrane protein in different artificial lipid/surfactant environments with those in the native bilayer. Here, we demonstrate that reaction centers purified using a styrene maleic acid copolymer remain associated with a complement of native lipids and do not display the modified functional properties that typically result from detergent solubilization. Direct comparisons show that reaction centers are more stable in this copolymer/lipid environment than in a detergent micelle or even in the native membrane, suggesting a promising new route to exploitation of such photovoltaic integral membrane proteins in device applications. PMID:25212490

Snow particles extracted from X-ray computed microtomography imagery and their single-scattering properties

NASA Astrophysics Data System (ADS)

Ishimoto, Hiroshi; Adachi, Satoru; Yamaguchi, Satoru; Tanikawa, Tomonori; Aoki, Teruo; Masuda, Kazuhiko

2018-04-01

Sizes and shapes of snow particles were determined from X-ray computed microtomography (micro-CT) images, and their single-scattering properties were calculated at visible and near-infrared wavelengths using a Geometrical Optics Method (GOM). We analyzed seven snow samples including fresh and aged artificial snow and natural snow obtained from field samples. Individual snow particles were numerically extracted, and the shape of each snow particle was defined by applying a rendering method. The size distribution and specific surface area distribution were estimated from the geometrical properties of the snow particles, and an effective particle radius was derived for each snow sample. The GOM calculations at wavelengths of 0.532 and 1.242 μm revealed that the realistic snow particles had similar scattering phase functions as those of previously modeled irregular shaped particles. Furthermore, distinct dendritic particles had a characteristic scattering phase function and asymmetry factor. The single-scattering properties of particles of effective radius reff were compared with the size-averaged single-scattering properties. We found that the particles of reff could be used as representative particles for calculating the average single-scattering properties of the snow. Furthermore, the single-scattering properties of the micro-CT particles were compared to those of particle shape models using our current snow retrieval algorithm. For the single-scattering phase function, the results of the micro-CT particles were consistent with those of a conceptual two-shape model. However, the particle size dependence differed for the single-scattering albedo and asymmetry factor.

How Molecular Structure Affects Mechanical Properties of an Advanced Polymer

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.; Hinkley, Jeffrey A.

2000-01-01

density was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength all as a function of molecular weight and test temperature were determined. For the uncrosslinked SI material, it was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. For the crosslinked PETI-SI material, it was shown that the effect of crosslinking significantly enhances the mechanical performance of the low molecular weight material; comparable to that exhibited by the high molecular weight material.

Antioxidant properties of rice bran oil-based extraction products

USDA-ARS?s Scientific Manuscript database

Rice bran oil has many properties that make it an attractive functional food ingredient. Compared with other oils, rice bran oil is relatively rich in tocopherols, tocotrienols, and y-oryzanol, all of which have been shown to have numerous desirable health effects. The same compounds thought to co...

Antioxidant and sensory properties of rice bran oil-based extraction products

USDA-ARS?s Scientific Manuscript database

Rice bran oil has many properties that make it an attractive functional food ingredient. Compared with other oils, rice bran oil is rich in tocopherols, tocotrienols, and y-oryzanol, all of which have been shown to have numerous desirable health effects. The same compounds that confer health benef...

Effects of dietary fiber with Bacillus coagulans lilac-01 on bowel movement and fecal properties of healthy volunteers with a tendency for constipation.

PubMed

Minamida, Kimiko; Nishimura, Mie; Miwa, Kazunori; Nishihira, Jun

2015-01-01

To elucidate the effects of Lilac LAB (Bacillus coagulans lilac-01 and okara [soy pulp] powder) on bowel movements/fecal properties, we conducted a double-blind placebo-controlled randomized trial with healthy Japanese volunteers with a tendency for constipation (n = 297). The subjects ingested 2 g/d placebo (okara powder) or test food (Lilac LAB, 1 × 10(8) CFU) once a day for 2 weeks. In the test group of functionally constipated subjects, the changes in the average scores of self-reported fecal size, sensation of incomplete evacuation, and defecation frequency were significantly improved compared to the placebo group (p < 0.05), and fecal color and odor tended to improve (p = 0.07). In the test food group of all subjects and among the non-functionally constipated subjects, the fecal size tended to improve compared to the placebo group (p = 0.06, p = 0.07, respectively). Lilac LAB was effective in improving bowel movements and fecal properties in functionally constipated persons.

Intrinsic physiological properties of rat retinal ganglion cells with a comparative analysis.

PubMed

Wong, Raymond C S; Cloherty, Shaun L; Ibbotson, Michael R; O'Brien, Brendan J

2012-10-01

Mammalian retina contains 15-20 different retinal ganglion cell (RGC) types, each of which is responsible for encoding different aspects of the visual scene. The encoding is defined by a combination of RGC synaptic inputs, the neurotransmitter systems used, and their intrinsic physiological properties. Each cell's intrinsic properties are defined by its morphology and membrane characteristics, including the complement and localization of the ion channels expressed. In this study, we examined the hypothesis that the intrinsic properties of individual RGC types are conserved among mammalian species. To do so, we measured the intrinsic properties of 16 morphologically defined rat RGC types and compared these data with cat RGC types. Our data demonstrate that in the rat different morphologically defined RGC types have distinct patterns of intrinsic properties. Variation in these properties across cell types was comparable to that found for cat RGC types. When presumed morphological homologs in rat and cat retina were compared directly, some RGC types had very similar properties. The rat A2 cell exhibited patterns of intrinsic properties nearly identical to the cat alpha cell. In contrast, rat D2 cells (ON-OFF directionally selective) had a very different pattern of intrinsic properties than the cat iota cell. Our data suggest that the intrinsic properties of RGCs with similar morphology and suspected visual function may be subject to variation due to the behavioral needs of the species.

Physicochemical, functional and angiotensin converting enzyme inhibitory properties of amaranth (Amaranthus hypochondriacus) 7S globulin.

PubMed

Quiroga, Alejandra V; Aphalo, Paula; Ventureira, Jorge L; Martínez, E Nora; Añón, María C

2012-01-30

Amaranth 7S globulin is a minor globulin component and its impact on the properties of an amaranth protein ingredient depends on its proportion in the variety of amaranth being considered. Some physicochemical, functional and angiotesin I-converting enzyme (ACE) inhibitory properties of amaranth vicilin were studied in this work and compared with the 11S globulin. Fluorescence spectroscopy results indicated that 7S globulin tryptophans were more exposed to the solvent and, by calorimetry, the 7S globulin denaturation temperature (T(d) ) was found lower than the 11S globulin T(d) , suggesting a more flexible structure. The 7S globulin surface hydrophobicity was higher than that of the 11S globulin, which is in agreement with the better emulsifying properties of the 7S globulin. The solubility in neutral buffer of the 7S globulin (851 ± 25 g kg(-1) ) was also higher than that of the 11S globulin (195 ± 6 g kg(-1) ). Bioinformatic analyses showed the presence of ACE inhibitory peptides encrypted in 7S tryptic sequences and peptides released after in vitro gastrointestinal digestion showed a high ACE-inhibitory capacity (IC(50) = 0.17 g L(-1) ), similar to that of 11S globulin peptides. Compared with the 11S globulin, the 7S globulin presents similar ACE inhibitory activity and some functional advantages, better solubility and emulsifying activity, which suits some food requirements. The functional behavior has been related with the structural properties. Copyright © 2011 Society of Chemical Industry.

Comparison between photon annihilation-then-creation and photon creation-then-annihilation thermal states: Non-classical and non-Gaussian properties

NASA Astrophysics Data System (ADS)

Xu, Xue-Xiang; Yuan, Hong-Chun; Wang, Yan

2014-07-01

We investigate the nonclassical properties of arbitrary number photon annihilation-then-creation operation (AC) and creation-then-annihilation operation (CA) to the thermal state (TS), whose normalization factors are related to the polylogarithm function. Then we compare their quantum characters, such as photon number distribution, average photon number, Mandel Q-parameter, purity and the Wigner function. Because of the noncommutativity between the annihilation operator and the creation operator, the ACTS and the CATS have different nonclassical properties. It is found that nonclassical properties are exhibited more strongly after AC than after CA. In addition we also examine their non-Gaussianity. The result shows that the ACTS can present a slightly bigger non-Gaussianity than the CATS.

Efficient method for computing the electronic transport properties of a multiterminal system

NASA Astrophysics Data System (ADS)

Lima, Leandro R. F.; Dusko, Amintor; Lewenkopf, Caio

2018-04-01

We present a multiprobe recursive Green's function method to compute the transport properties of mesoscopic systems using the Landauer-Büttiker approach. By introducing an adaptive partition scheme, we map the multiprobe problem into the standard two-probe recursive Green's function method. We apply the method to compute the longitudinal and Hall resistances of a disordered graphene sample, a system of current interest. We show that the performance and accuracy of our method compares very well with other state-of-the-art schemes.

An experimental study of the surface elevation probability distribution and statistics of wind-generated waves

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.

1980-01-01

Laboratory experiments were performed to measure the surface elevation probability density function and associated statistical properties for a wind-generated wave field. The laboratory data along with some limited field data were compared. The statistical properties of the surface elevation were processed for comparison with the results derived from the Longuet-Higgins (1963) theory. It is found that, even for the highly non-Gaussian cases, the distribution function proposed by Longuet-Higgins still gives good approximations.

Electrostatics of DNA-Functionalized Nanoparticles

NASA Astrophysics Data System (ADS)

Hoffmann, Kyle; Krishnamoorthy, Kurinji; Kewalramani, Sumit; Bedzyk, Michael; Olvera de La Cruz, Monica

DNA-functionalized nanoparticles have applications in directed self-assembly and targeted cellular delivery of therapeutic proteins. In order to design specific systems, it is necessary to understand their self-assembly properties, of which the long-range electrostatic interactions are a critical component. We iteratively solved equations derived from classical density functional theory in order to predict the distribution of ions around DNA-functionalized Cg Catalase. We then compared estimates of the resonant intensity to those from SAXS measurements to estimate key features of DNA-functionalized proteins, such as the size of the region linking the protein and DNA and the extension of the single-stranded DNA. Using classical density functional theory and coarse-grained simulations, we are able to predict and understand these fundamental properties in order to rationally design new biomaterials.

Psychometric properties of the OARSI/OMERACT osteoarthritis pain and functional impairment scales: ICOAP, KOOS-PS and HOOS-PS.

PubMed

Ruyssen-Witrand, A; Fernandez-Lopez, C J; Gossec, L; Anract, P; Courpied, J P; Dougados, M

2011-01-01

To evaluate the psychometric properties of the OARSI-OMERACT questionnaires in comparison to the existing validated scales. Consecutive hip or knee osteoarthritis patients consulting in an orthopedic department were enrolled in the study. Data collected were pain using the Intermittent and Constant Osteoarthritis Pain (ICOAP), a Numeric Rating Scale (NRS), the Western Ontario McMaster Universities' Osteoarthritis Index (WOMAC) pain subscale, the Lequesne pain subscale; functional impairment using the Knee disability and Osteoarthritis Outcome Score-Physical Function Shortform (KOOS-PS), the Hip disability and Osteoarthritis Outcome Score-Physical Function Shortform (HOOS-PS), a NRS, the WOMAC function sub-scale, the Lequesne function subscale. Validity was assessed by calculating the Spearman's correlation coefficient between all the scales. Reliability was assessed in out-patients with stable disease comparing the data collected within 2 weeks using the intra-class correlation coefficient (ICC). Responsiveness was assessed on the data from hospitalised patients prior to and 12 weeks after a total joint replacement (TJR) using the standardised response mean. Three hundred patients (mean age=68 years, females=62%, hip OA=57%) were included. There was a moderate to good correlation between ICOAP, KOOS-PS, HOOS-PS and the WOMAC, NRS and Lequesne scales. Reliability of the ICOAP hip OA HOOS-PS and KOOS-PS was good (ICC range 0.80-0.81) whereas it was moderate for knee ICOAP (ICC=0.65). Responsiveness of the ICOAP, KOOS-PS and HOOS-PS 12 weeks after TJR was comparable to responsiveness of other scales (SRM range: 0.54-1.82). The psychometric properties of the ICOAP, KOOS-PS and HOOS-PS were comparable to those of the WOMAC, Lequesne and NRS.

Properties of tooth enamel in great apes.

PubMed

Lee, James J-W; Morris, Dylan; Constantino, Paul J; Lucas, Peter W; Smith, Tanya M; Lawn, Brian R

2010-12-01

A comparative study has been made of human and great ape molar tooth enamel. Nanoindentation techniques are used to map profiles of elastic modulus and hardness across sections from the enamel-dentin junction to the outer tooth surface. The measured data profiles overlap between species, suggesting a degree of commonality in material properties. Using established deformation and fracture relations, critical loads to produce function-threatening damage in the enamel of each species are calculated for characteristic tooth sizes and enamel thicknesses. The results suggest that differences in load-bearing capacity of molar teeth in primates are less a function of underlying material properties than of morphology. Published by Elsevier Ltd.

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

NASA Astrophysics Data System (ADS)

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan

2018-04-01

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

Physicochemical Properties, Biological Activity, Health Benefits, and General Limitations of Aged Black Garlic: A Review.

PubMed

Ryu, Ji Hyeon; Kang, Dawon

2017-06-01

Garlic (Allium sativum) has been used as a medicinal food since ancient times. However, some people are reluctant to ingest raw garlic due to its unpleasant odor and taste. Therefore, many types of garlic preparations have been developed to reduce these attributes without losing biological functions. Aged black garlic (ABG) is a garlic preparation with a sweet and sour taste and no strong odor. It has recently been introduced to Asian markets as a functional food. Extensive in vitro and in vivo studies have demonstrated that ABG has a variety of biological functions such as antioxidant, anti-inflammatory, anti-cancer, anti-obesity, anti-diabetic, anti-allergic, cardioprotective, and hepatoprotective effects. Recent studies have compared the biological activity and function of ABG to those of raw garlic. ABG shows lower anti-inflammatory, anti-coagulation, immunomodulatory, and anti-allergic effects compared to raw garlic. This paper reviews the physicochemical properties, biological activity, health benefits, adverse effects, and general limitations of ABG.

Psychometric Comparison of the Motivation Assessment Scale (MAS) and the Questions about Behavioral Function (QABF)

ERIC Educational Resources Information Center

Koritsas, S.; Iacono, T.

2013-01-01

Background: The Motivation Assessment Scale (MAS) and the Questions About Behavioral Function (QABF) are frequently used to assess the learned function of challenging behaviour in people with intellectual disability (ID). The aim was to explore and compare the psychometric properties of the MAS and the QABF. Method: Seventy adults with ID and…

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

NASA Astrophysics Data System (ADS)

Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

2017-12-01

Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

Microinjection moulding of polymeric composites with functionalized carbon nanotubes =

NASA Astrophysics Data System (ADS)

Ferreira, Tania Sofia Araujo Figueiras

Microinjection moulding of polymeric composites with functionalized carbon nanotubes The unique electronic, mechanical, and structural properties of carbon nanotubes (CNT) make them suitable for applications in the fields of electronics, sensors, medical devices, aerospace and automotive industries. The preparation of CNT/polymer nanocomposites presents particular interest among the various possible applications. However, the long entangled nanotubes form agglomerates that poses serious obstacles to further development of nanocomposites with the target properties. One of the approaches to overcome the CNT chemical inertness, enhance the compatibility with the matrix and improve homogeneous dispersion through the matrix is through its covalent functionalization. This is expected to improve the CNT interface with the polymer matrix, thus improving the mechanical properties of the nanocomposites at very low content. One of the purposes of this thesis was to implement the covalent modification of the CNT surface using a simple functionalization method, to increase the CNT surface reactivity and possibly help their dispersion into the polyamide matrix without inducing structural damage on the CNT. The functionalization of CNT was carried out through the 1,3-dipolar cycloaddition reaction of azomethine ylides using a solvent-free reaction route. CNT were successful functionalized with pyrrolidine groups through a simple and fast procedure that was scaled up, and may be compatible with current industrial processes. Another objective was to disperse the CNT in polyamide 6 (PA6) using melt mixing, and to produce PA6/CNT nanocomposites by microinjection molding (plM). Finally, the morphological and physical properties of the mouldings produced were evaluated. The plM process is becoming of greater importance for the manufacturing of polymeric micro- components considering its low cost and short cycle times, useful for mass production. The as-received and functionalized CNT were dispersed in PA6 at various contents (1, 1.5, 3 and 4.5 w.%) by twin-screw extrusion and then processed by pllVl. The same procedure was carried out for PA6 without CNT. To study the influence of the specific thermo-mechanical conditions generated during pllVl, the morphology and structure of PA6 and PA6/CNT samples produced by melt extrusion and plM were compared. The specimens of PA6 and PA6/CNT nanocomposites were analyzed by polarized light microscopy, differential scanning calorimetry, and wide-angle X-ray diffraction. The effect of the processing method upon the development of crystallinity in PA6 and PA6/CNT samples was studied. The contribution of the two crystalline phases, oi and y, on the PA6 with and without CNT was measured. The degree of crystallinity of the plM PA6 sample was lower compared to the extruded material, and was not affected by the CNT content. The plM samples of PA6 presented a considerable molecular orientation at the skin region that decreased towards the sample core, with larger contribution of y-phase compared to extruded samples. The orientation exhibited by plM parts of PA6, mainly at the skin region, is not detectable after CNT addition. The dispersion of the CNT agglomerates was quantified in all PA6/CNT samples using optical microscopy and image analysis. The effect of functionalization on the PA6/CNT interface, the nanocomposite morphology and the mechanical and electrical properties were studied. It was observed that the microinjected composites with functionalized CNT presented improved dispersion, with smaller CNT agglomerate area ratio compared to the composites with pure nanotubes. The functionalized nanotubes showed better adhesion to PA6 compared to pure nanotubes, as observed by scanning electron microscopy. The incorporation of CNT considerably improved the mechanical properties. The effect of high shear rate of the polymer melt on carbon nanotube alignment during plM was assessed by comparing the electrical resistivity of the composite after extrusion and after pllVl, through the thickness and along the flow direction. The experiments showed that the moulding geometry design and processing conditions significantly affected electrical resistivity. This thesis provides an insight into the joint effect of CNT chemical functionalization and the specific conditions of plM on PA6 morphology and on CNT dispersion, and its influence on the electrical, mechanical and thermal properties of the resulting composites.

Atomistic modeling of thermomechanical properties of SWNT/Epoxy nanocomposites

NASA Astrophysics Data System (ADS)

Fasanella, Nicholas; Sundararaghavan, Veera

2015-09-01

Molecular dynamics simulations are performed to compute thermomechanical properties of cured epoxy resins reinforced with pristine and covalently functionalized carbon nanotubes. A DGEBA-DDS epoxy network was built using the ‘dendrimer’ growth approach where 75% of available epoxy sites were cross-linked. The epoxy model is verified through comparisons to experiments, and simulations are performed on nanotube reinforced cross-linked epoxy matrix using the CVFF force field in LAMMPS. Full stiffness matrices and linear coefficient of thermal expansion vectors are obtained for the nanocomposite. Large increases in stiffness and large decreases in thermal expansion were seen along the direction of the nanotube for both nanocomposite systems when compared to neat epoxy. The direction transverse to nanotube saw a 40% increase in stiffness due to covalent functionalization over neat epoxy at 1 K whereas the pristine nanotube system only saw a 7% increase due to van der Waals effects. The functionalized SWNT/epoxy nanocomposite showed an additional 42% decrease in thermal expansion along the nanotube direction when compared to the pristine SWNT/epoxy nanocomposite. The stiffness matrices are rotated over every possible orientation to simulate the effects of an isotropic system of randomly oriented nanotubes in the epoxy. The randomly oriented covalently functionalized SWNT/Epoxy nanocomposites showed substantial improvements over the plain epoxy in terms of higher stiffness (200% increase) and lower thermal expansion (32% reduction). Through MD simulations, we develop means to build simulation cells, perform annealing to reach correct densities, compute thermomechanical properties and compare with experiments.

Effect of octa(aminophenyl) polyhedral oligomeric silsesquioxane functionalized graphene oxide on the mechanical and dielectric properties of polyimide composites.

PubMed

Liao, Wei-Hao; Yang, Shin-Yi; Hsiao, Sheng-Tsung; Wang, Yu-Sheng; Li, Shin-Ming; Ma, Chen-Chi M; Tien, Hsi-Wen; Zeng, Shi-Jun

2014-09-24

An effective method is proposed to prepare octa(aminophenyl) silsesquioxane (OAPS) functionalized graphene oxide (GO) reinforced polyimide (PI) composites with a low dielectric constant and ultrastrong mechanical properties. The amine-functionalized surface of OAPS-GO is a versatile starting platform for in situ polymerization, which promotes the uniform dispersion of OAPS-GO in the PI matrix. Compared with GO/PI composites, the strong interfacial interaction between OAPS-GO and the PI matrix through covalent bonds facilitates a load transfer from the PI matrix to the OAPS-GO. The OAPS-GO/PI composite film with 3.0 wt % OAPS-GO exhibited an 11.2-fold increase in tensile strength, and a 10.4-fold enhancement in tensile modulus compared with neat PI. The dielectric constant (D(k)) decreased with the increasing content of 2D porous OAPS-GO, and a D(k) value of 1.9 was achieved.

Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study.

PubMed

Frick, Robert J; Hofer, Thomas S; Pribil, Andreas B; Randolf, Bernhard R; Rode, Bernd M

2009-11-12

A comprehensive theoretical investigation on the structure and dynamics of the UO(2)(2+) ion in aqueous solution using double-zeta HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Theta-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.

Design Requirements for Amorphous Piezoelectric Polymers

NASA Technical Reports Server (NTRS)

Ounaies, Z.; Young, J. A.; Harrison, J. S.

1999-01-01

An overview of the piezoelectric activity in amorphous piezoelectric polymers is presented. The criteria required to render a polymer piezoelectric are discussed. Although piezoelectricity is a coupling between mechanical and electrical properties, most research has concentrated on the electrical properties of potentially piezoelectric polymers. In this work, we present comparative mechanical data as a function of temperature and offer a summary of polarization and electromechanical properties for each of the polymers considered.

Thermodynamic Properties of HCFC142b

NASA Astrophysics Data System (ADS)

Fukushima, Masato; Watanabe, Naohiro

Thermodynamic properties of HCFC142b,namely saturated densities,vapor pressures and PVT properties,were measured and the critical parameters were determined through those experimental results. The correlations for vpor pressure, saturated liquid density and PVT properties deduced from those experimental results were compared with the measured data and also with the estimates of the other correlations published in literatures. The thermodynamic functions,such as enthalpy,entropy,heat capacity and etc.,could be considered to be reasonab1y estimatedby the expression reported in this paper.

Effect of sulfur doping on thermoelectric properties of Sodium Tantalate - A first principles study

NASA Astrophysics Data System (ADS)

Chowdary, Bharadwaj; Jayaraman, Kaushik; Molli, Muralikrishna

2018-05-01

In this work, we report the thermoelectric (TE) transport properties of perovskite-like Sodium Tantalate and studied the effect of Sulfur doping on TE properties of Sodium Tantalate. The band structures are calculated in the purview of density functional theory using the mBJ exchange correlation potential. The transport properties are evaluated using the Boltzmann transport theory in the constant relaxation time approximation. Our results suggest that Sulfur doped Sodium Tantalate is better n-type thermoelectric compared to Sodium Tantalate.

Evaluation of processed green and ripe mango peel and pulp flours (Mangifera indica var. Chokanan) in terms of chemical composition, antioxidant compounds and functional properties.

PubMed

Abdul Aziz, Noor Aziah; Wong, Lee Min; Bhat, Rajeev; Cheng, Lai Hoong

2012-02-01

Mango is a highly perishable seasonal fruit and large quantities are wasted during the peak season as a result of poor postharvest handling procedures. Processing surplus mango fruits into flour to be used as a functional ingredient appears to be a good preservation method to ensure its extended consumption. In the present study, the chemical composition, bioactive/antioxidant compounds and functional properties of green and ripe mango (Mangifera indica var. Chokanan) peel and pulp flours were evaluated. Compared to commercial wheat flour, mango flours were significantly low in moisture and protein, but were high in crude fiber, fat and ash content. Mango flour showed a balance between soluble and insoluble dietary fiber proportions, with total dietary fiber content ranging from 3.2 to 5.94 g kg⁻¹. Mango flours exhibited high values for bioactive/antioxidant compounds compared to wheat flour. The water absorption capacity and oil absorption capacity of mango flours ranged from 0.36 to 0.87 g kg⁻¹ and from 0.18 to 0.22 g kg⁻¹, respectively. Results of this study showed mango peel flour to be a rich source of dietary fiber with good antioxidant and functional properties, which could be a useful ingredient for new functional food formulations. Copyright © 2011 Society of Chemical Industry.

Postinjury biomechanics of Achilles tendon vary by sex and hormone status

PubMed Central

Fryhofer, George W.; Freedman, Benjamin R.; Hillin, Cody D.; Salka, Nabeel S.; Pardes, Adam M.; Weiss, Stephanie N.; Farber, Daniel C.

2016-01-01

Achilles tendon ruptures are common injuries. Sex differences are present in mechanical properties of uninjured Achilles tendon, but it remains unknown if these differences extend to tendon healing. We hypothesized that ovariectomized females (OVX) and males would exhibit inferior postinjury tendon properties compared with females. Male, female, and OVX Sprague-Dawley rats (n = 32/group) underwent acclimation and treadmill training before blunt transection of the Achilles tendon midsubstance. Injured hindlimbs were immobilized for 1 wk, followed by gradual return to activity and assessment of active and passive hindlimb function. Animals were euthanized at 3 or 6 wk postinjury to assess tendon structure, mechanics, and composition. Passive ankle stiffness and range of motion were superior in females at 3 wk; however, by 6 wk, passive and active function were similar in males and females but remained inferior in OVX. At 6 wk, female tendons had greater normalized secant modulus, viscoelastic behavior, and laxity compared with males. Normalized secant modulus, cross-sectional area and tendon glycosaminoglycan composition were inferior in OVX compared with females at 6 wk. Total fatigue cycles until tendon failure were similar among groups. Postinjury muscle fiber size was better preserved in females compared with males, and females had greater collagen III at the tendon injury site compared with males at 6 wk. Despite male and female Achilles tendons withstanding similar durations of fatigue loading, early passive hindlimb function and tendon mechanical properties, including secant modulus, suggest superior healing in females. Ovarian hormone loss was associated with inferior Achilles tendon healing. PMID:27633741

Functional properties of roselle (Hibiscus sabdariffa L.) seed and its application as bakery product.

PubMed

Nyam, Kar-Lin; Leao, Sod-Ying; Tan, Chin-Ping; Long, Kamariah

2014-12-01

Roselle (Hibiscus sabdariffa L.) seed is a valuable food resource as it has an excellent source of dietary fibre. Therefore, this study examined the functional properties of roselle seeds. Replacement of cookie flour with roselle seed powder at levels of 0-30 % was investigated for its effect on functional and nutritional properties of cookies. Among the four formulations cookies, the most preferred by panelists was 20 % roselle seed powder cookie (F3), followed by 10 % roselle seed powder cookie (F2) and 30 % roselle seed powder cookie (F4). The least preferred formulation among all was control cookie (F1). Cookie with 20 % roselle seed powder added showed higher content of total dietary fibre (5.6 g/100 g) as compared with control cookie (0.90 g/100 g). Besides that, cookies incorporated with roselle seed powder exhibited improved antioxidant properties. Thus, roselle seed powder can be used as a dietary fibre source and developed as a functional ingredient in food products.

Effect of number and washing solutions on functional properties of surimi-like material from duck meat.

PubMed

Ramadhan, Kurnia; Huda, Nurul; Ahmad, Ruzita

2014-02-01

Duck meat is less utilized than other meats in processed products because of limitations of its functional properties, including lower water holding capacity, emulsion stability, and higher cooking loss compared with chicken meat. These limitations could be improved using surimi technology, which consists of washing and concentrating myofibrillar protein. In this study, surimi-like materials were made from duck meat using two or three washings with different solutions (tap water, sodium chloride, sodium bicarbonate, and sodium phosphate buffer). Better improvement of the meat's functional properties was obtained with three washings versus two washings. Washing with tap water achieved the highest gel strength; moderate elevation of water holding capacity, pH, lightness, and whiteness; and left a small amount of fat. Washing with sodium bicarbonate solution generated the highest water holding capacity and pH and high lightness and whiteness values, but it resulted in the lowest gel strength. Processing duck meat into surimi-like material improves its functional properties, thereby making it possible to use duck meat in processed products.

Effect of species, pretreatments, and drying methods on the functional and pasting properties of high-quality yam flour.

PubMed

Wahab, Bashirat A; Adebowale, Abdul-Rasaq A; Sanni, Silifat A; Sobukola, Olajide P; Obadina, Adewale O; Kajihausa, Olatundun E; Adegunwa, Mojisola O; Sanni, Lateef O; Tomlins, Keith

2016-01-01

The study investigated the functional properties of HQYF (high-quality yam flour) from tubers of four dioscorea species. The tubers were processed into HQYF using two pretreatments (potassium metabisulphite: 0.28%, 15 min; blanching: 70°C, 15 min) and drying methods (cabinet: 60°C, 48 h; sun drying: 3 days). Significant differences (P < 0.05) were observed in pasting characteristics of flours among the four species. The drying method significantly affected only the peak viscosity. The interactive effect of species, pretreatment, and drying methods on the functional properties was significant (P < 0.05) except for emulsification capacity, angle of repose, and least gelation concentration. The significant variation observed in most of the functional properties of the HQYF could contribute significantly to breeding programs of the yam species for diverse food applications. The pastes of flour from Dioscorea dumetorum pretreated with potassium metabisulphite and dried under a cabinet dryer were stable compared to other samples, hence will have better applications in products requiring lower retrogradation during freeze/thaw cycles.

Physicochemical, textural and viscoelastic properties of palm diacylglycerol bakery shortening during storage.

PubMed

Cheong, Ling-Zhi; Tan, Chin-Ping; Long, Kamariah; Affandi Yusoff, Mohd Suria; Lai, Oi-Ming

2010-10-01

Diacylglycerol (DAG), which has health-enhancing properties, is sometimes added to bakery shortening to produce baked products with enhanced physical functionality. Nevertheless, the quantity present is often too little to exert any positive healthful effects. This research aimed to produce bakery shortenings containing significant amounts of palm diacyglycerol (PDG). Physicochemical, textural and viscoelastic properties of the PDG bakery shortenings during 3 months storage were evaluated and compared with those of commercial bakery shortening (CS). PDG bakery shortenings (DS55, DS64 and DS73) had less significant increments in slip melting point (SMP), solid fat content (SFC) and hardness during storage as compared to CS. Unlike CS, melting behaviour and viscoelastic properties of PDG bakery shortenings remained unchanged during storage. As for polymorphic transformation, CS contained only β crystals after 8 weeks of storage. PDG bakery shortenings managed to retard polymorphic transformation for up to 10 weeks of storage in DS55 and 12 weeks of storage in DS64 and DS73. PDG bakery shortenings had similar if not better storage stability as compared to CS. This is mainly due to the ability of DAG to retard polymorphic transformation from β' to β crystals. Thus, incorporation of DAG improved physical functionality of bakery shortening. Copyright © 2010 Society of Chemical Industry.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Effect of grain moisture content during milling on pasting profile and functional properties of amaranth fractions.

PubMed

Kumar, K Vishnuswamy Preetham; Dharmaraj, Usha; Sakhare, Suresh D; Inamdar, Aashitosh A

2016-05-01

Evaluation of functional properties of milled fractions of grain amaranth may be useful to decide the end uses of the grain. Hence, pasting profiles of amaranth fractions obtained by milling the grains at different moisture contents were studied in relation with their starch profile and also with their swelling power and solubility indices. It was observed that, for flour fraction, the viscosity parameters were lowest at 14-16 % moisture content. Swelling power and solubility indices of the samples varied as a function of grain moisture content. The middling fraction also showed similar pasting pattern with the variation of grain moisture content. The seed coat fractions showed higher gelatinization temperature compared to that of fine flour and middling fractions. However, starch content of the fine seed coat fraction was comparable with that of the flour and middling fractions. The coarse seed coat fraction showed lower viscosity parameters than the other samples. Viscosity parameters correlated well among themselves while, they did not show significant correlation with the starch content. However, the viscosity parameters showed negative correlation with the soluble amylose content. The study revealed that, the fractions obtained by milling the grains at different moisture content show differential pasting profiles and functional properties.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

High energy ball milling study of Fe{sub 2}MnSn Heusler alloy

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

Jain, Vivek Kumar, E-mail: vivek.jain129@gmail.com; Lakshmi, N.; Jain, Vishal

The structural and magnetic properties of as-melted and high energy ball milled alloy samples have been studied by X-ray diffraction, DC magnetization and electronic structure calculations by means of density functional theory. The observed properties are compared to that of the bulk sample. There is a very good enhancement of saturation magnetization and coercivity in the nano-sized samples as compared to bulk which is explained in terms of structural disordering and size effect.

Electrical and Mechanical Properties of 3D-Printed Graphene-Reinforced Epoxy

NASA Astrophysics Data System (ADS)

Compton, Brett G.; Hmeidat, Nadim S.; Pack, Robert C.; Heres, Maximilian F.; Sangoro, Joshua R.

2018-03-01

Recent developments in additive manufacturing have demonstrated the potential for thermoset polymer feedstock materials to achieve high strength, stiffness, and functionality through incorporation of structural and functional filler materials. In this work, graphene was investigated as a potential filler material to provide rheological properties necessary for direct-write three-dimensional (3D) printing and electrostatic discharge properties to the printed component. The rheological properties of epoxy/graphene mixtures were characterized, and printable epoxy/graphene inks formulated. Sheet resistance values for printed epoxy/graphene composites ranged from 0.67 × 102 Ω/sq to 8.2 × 103 Ω/sq. The flexural strength of printed epoxy/graphene composites was comparable to that of cast neat epoxy ( 80 MPa), suggesting great potential for these new materials in multifunctional 3D-printed devices.

Photochemically modified diamond-like carbon surfaces for neural interfaces.

PubMed

Hopper, A P; Dugan, J M; Gill, A A; Regan, E M; Haycock, J W; Kelly, S; May, P W; Claeyssens, F

2016-01-01

Diamond-like carbon (DLC) was modified using a UV functionalization method to introduce surface-bound amine and aldehyde groups. The functionalization process rendered the DLC more hydrophilic and significantly increased the viability of neurons seeded to the surface. The amine functionalized DLC promoted adhesion of neurons and fostered neurite outgrowth to a degree indistinguishable from positive control substrates (glass coated with poly-L-lysine). The aldehyde-functionalized surfaces performed comparably to the amine functionalized surfaces and both additionally supported the adhesion and growth of primary rat Schwann cells. DLC has many properties that are desirable in biomaterials. With the UV functionalization method demonstrated here it may be possible to harness these properties for the development of implantable devices to interface with the nervous system. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Augmenting static and dynamic mechanical strength of carbon nanotube/epoxy soft nanocomposites via modulation of purification and functionalization routes.

PubMed

Billing, Beant Kaur; Dhar, Purbarun; Singh, Narinder; Agnihotri, Prabhat K

2018-01-03

A detailed experimental investigation was carried out to establish the relationship between CNT purification and functionalization routes and the average response of CNT/epoxy nanocomposites under static and dynamic loading. It was shown that the relative improvement in the mechanical properties of the epoxy matrix due to the addition of CNTs depends on the choice of purification and functionalization steps. A better dispersion of CNTs was recorded for the functionalized CNTs as compared to the oxidized and CVD grown CNTs. Moreover, tensile, 3-point bending and nanoDMA testing performed on nanocomposites processed with CVD-grown, oxidized and functionalized CNTs revealed that COOH functionalization after the oxidation of CNTs at 350 °C is the optimized processing route to harness the excellent properties of CNTs in CNT/epoxy nanocomposites.

Combining Afferent Stimulation and Mirror Therapy for Improving Muscular, Sensorimotor, and Daily Functions After Chronic Stroke: A Randomized, Placebo-Controlled Study.

PubMed

Lee, Ya-yun; Lin, Keh-chung; Wu, Ching-yi; Liao, Ching-hua; Lin, Jui-chi; Chen, Chia-ling

2015-10-01

Mirror therapy (MT) combined with mesh glove (MG) afferent stimulation (MT + MG) has been suggested as an effective intervention for motor recovery in patients with stroke. This study aimed to further determine the treatment effects of the MT + MG approach on muscular properties, sensorimotor functions, and daily function. This was a single-blind, randomized, placebo-controlled study. Forty-eight participants with chronic stroke were recruited from medical centers and were randomly assigned to the MT, MT + MG, and MT with sham MG stimulation (MT + sham) groups. The intervention consisted of 1.5 hrs/day, 5 days/wk for 4 wks. Primary outcomes were the Fugl-Meyer Assessment and muscular properties (muscle tone and stiffness). Secondary outcomes included measures of sensorimotor and daily functions. Compared with the MT and MT + sham groups, the MT + MG group demonstrated improved muscular properties. The MT + MG and MT + sham groups showed greater improvement in manual dexterity and daily function than the MT group did. No beneficial effects on the Fugl-Meyer Assessment and other sensorimotor outcomes were found for the MT + MG group. Although no significant group differences were found in the Fugl-Meyer Assessment, MT + MG induced distinctive effects on muscular properties, manual dexterity, and daily function.

Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2012-11-26

A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach doesmore » particularly well for the high pressure γ phase.« less

Linear dispersion properties of ring velocity distribution functions

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

Vandas, Marek, E-mail: marek.vandas@asu.cas.cz; Hellinger, Petr; Institute of Atmospheric Physics, AS CR, Bocni II/1401, CZ-14100 Prague

2015-06-15

Linear properties of ring velocity distribution functions are investigated. The dispersion tensor in a form similar to the case of a Maxwellian distribution function, but for a general distribution function separable in velocities, is presented. Analytical forms of the dispersion tensor are derived for two cases of ring velocity distribution functions: one obtained from physical arguments and one for the usual, ad hoc ring distribution. The analytical expressions involve generalized hypergeometric, Kampé de Fériet functions of two arguments. For a set of plasma parameters, the two ring distribution functions are compared. At the parallel propagation with respect to the ambientmore » magnetic field, the two ring distributions give the same results identical to the corresponding bi-Maxwellian distribution. At oblique propagation, the two ring distributions give similar results only for strong instabilities, whereas for weak growth rates their predictions are significantly different; the two ring distributions have different marginal stability conditions.« less

Biological activity of lactoferrin-functionalized biomimetic hydroxyapatite nanocrystals

PubMed Central

Nocerino, Nunzia; Fulgione, Andrea; Iannaccone, Marco; Tomasetta, Laura; Ianniello, Flora; Martora, Francesca; Lelli, Marco; Roveri, Norberto; Capuano, Federico; Capparelli, Rosanna

2014-01-01

The emergence of bacterial strains resistant to antibiotics is a general public health problem. Progress in developing new molecules with antimicrobial properties has been made. In this study, we evaluated the biological activity of a hybrid nanocomposite composed of synthetic biomimetic hydroxyapatite surface-functionalized by lactoferrin (LF-HA). We evaluated the antimicrobial, anti-inflammatory, and antioxidant properties of LF-HA and found that the composite was active against both Gram-positive and Gram-negative bacteria, and that it modulated proinflammatory and anti-inflammatory responses and enhanced antioxidant properties as compared with LF alone. These results indicate the possibility of using LF-HA as an antimicrobial system and biomimetic hydroxyapatite as a candidate for innovative biomedical applications. PMID:24623976

Homogenization of periodic bi-isotropic composite materials

NASA Astrophysics Data System (ADS)

Ouchetto, Ouail; Essakhi, Brahim

2018-07-01

In this paper, we present a new method for homogenizing the bi-periodic materials with bi-isotropic components phases. The presented method is a numerical method based on the finite element method to compute the local electromagnetic properties. The homogenized constitutive parameters are expressed as a function of the macroscopic electromagnetic properties which are obtained from the local properties. The obtained results are compared to Unfolding Finite Element Method and Maxwell-Garnett formulas.

Preparation of Polyurethane/Graphite Composite Films with Stable Mechanical Property and Wear Resistance Underwater.

PubMed

Wang, Miaomiao; Wang, Zubin; Chen, Qirong; Meng, Xiangfu; Heng, Liping

2018-06-01

The wear resistance and stable mechanical properties affect the service life of the underwater functional materials to a certain extent. Unfortunately, the current study of underwater functional materials is rarely related to these aspects. Herein, we successfully designed and prepared polyurethane/graphite nanosheet (PU/GN) composite materials, which exhibited excellent wear resistance and stable mechanical properties underwater. The PU/GN composite films were prepared by evaporating a mixed solution of PU and GN on concave hexagonal honeycomb silicon templates. The mechanical properties of the composite films were determined by tensile test, and the wear resistance was evaluated by comparing the surface morphology before and after grind. By adjusting the content of graphite in the composite films, we found that the composite films containing 23 wt% GN had higher tensile strength and superior wear resistance. Moreover, this composite film showed an outstanding stability when expose to water. The impressive results along with simple preparation process made PU/GN composite films had potential applications in robust underwater functional materials.

Effect of Additives on Green Sand Molding Properties using Design of Experiments and Taguchi's Quality Loss Function - An Experimental Study

NASA Astrophysics Data System (ADS)

Desai, Bhagyashree; Mokashi, Pavani; Anand, R. L.; Burli, S. B.; Khandal, S. V.

2016-09-01

The experimental study aims to underseek the effect of various additives on the green sand molding properties as a particular combination of additives could yield desired sand properties. The input parameters (factors) selected were water and powder (Fly ash, Coconut shell and Tamarind) in three levels. Experiments were planned using design of experiments (DOE). On the basis of plans, experiments were conducted to understand the behavior of sand mould properties such as compression strength, shear strength, permeability number with various additives. From the experimental results it could be concluded that the factors have significant effect on the sand properties as P-value found to be less than 0.05 for all the cases studied. The optimization based on quality loss function was also performed. The study revealed that the quality loss associated with the tamarind powder was lesser compared to other additives selected for the study. The optimization based on quality loss function and the parametric analysis using ANOVA suggested that the tamarind powder of 8 gm per Kg of molding sand and moisture content of 7% yield better properties to obtain sound castings.

Postnatal Experience Modulates Functional Properties of Mouse Olfactory Sensory Neurons

PubMed Central

He, Jiwei; Tian, Huikai; Lee, Anderson C.; Ma, Minghong

2012-01-01

Early experience considerably modulates the organization and function of all sensory systems. In the mammalian olfactory system, deprivation of the sensory inputs via neonatal, unilateral naris closure has been shown to induce structural, molecular, and functional changes from the olfactory epithelium to the olfactory bulb and cortex. However, it remains unknown how early experience shapes functional properties of individual olfactory sensory neurons (OSNs), the primary odor detectors in the nose. To address this question, we examined odorant response properties of mouse OSNs in both the closed and open nostril after four weeks of unilateral naris closure with age-matched untreated animals as control. Using patch-clamp technique on genetically-tagged OSNs with defined odorant receptors (ORs), we found that sensory deprivation increased the sensitivity of MOR23 neurons in the closed side while overexposure caused the opposite effect in the open side. We next analyzed the response properties including rise time, decay time, and adaptation induced by repeated stimulation in MOR23 and M71 neurons. Even though these two types of neurons showed distinct properties in dynamic range and response kinetics, sensory deprivation significantly slowed down the decay phase of odorant-induced transduction events in both types. Using western blotting and antibody staining, we confirmed upregulation of several signaling proteins in the closed side as compared with the open side. This study suggests that early experience modulates functional properties of OSNs, probably via modifying the signal transduction cascade. PMID:22703547

Acid-Base Properties of Azo Dyes in Solution Studied Using Spectrophotometry and Colorimetry

NASA Astrophysics Data System (ADS)

Snigur, D. V.; Chebotarev, A. N.; Bevziuk, K. V.

2018-03-01

Colorimetry and spectrophotometry with chemometric data processing were used to study the acid-base properties of azo dyes in aqueous solution. The capabilities of both methods were compared. Ionization constants of all the functional groups of the azo compounds studied could be determined relative to the change in the specific color difference depending on the acidity of the medium. The colorimetric functions of ion-molecular forms of azo compounds used as an analytical signal allow us to obtain complete information on the acid-base equilibrium in a wide acidity range.

Stimulus selectivity and response latency in putative inhibitory and excitatory neurons of the primate inferior temporal cortex

PubMed Central

Mruczek, Ryan E. B.

2012-01-01

The cerebral cortex is composed of many distinct classes of neurons. Numerous studies have demonstrated corresponding differences in neuronal properties across cell types, but these comparisons have largely been limited to conditions outside of awake, behaving animals. Thus the functional role of the various cell types is not well understood. Here, we investigate differences in the functional properties of two widespread and broad classes of cells in inferior temporal cortex of macaque monkeys: inhibitory interneurons and excitatory projection cells. Cells were classified as putative inhibitory or putative excitatory neurons on the basis of their extracellular waveform characteristics (e.g., spike duration). Consistent with previous intracellular recordings in cortical slices, putative inhibitory neurons had higher spontaneous firing rates and higher stimulus-evoked firing rates than putative excitatory neurons. Additionally, putative excitatory neurons were more susceptible to spike waveform adaptation following very short interspike intervals. Finally, we compared two functional properties of each neuron's stimulus-evoked response: stimulus selectivity and response latency. First, putative excitatory neurons showed stronger stimulus selectivity compared with putative inhibitory neurons. Second, putative inhibitory neurons had shorter response latencies compared with putative excitatory neurons. Selectivity differences were maintained and latency differences were enhanced during a visual search task emulating more natural viewing conditions. Our results suggest that short-latency inhibitory responses are likely to sculpt visual processing in excitatory neurons, yielding a sparser visual representation. PMID:22933717

Synergistic effect of non-covalent interaction in colloidal nematic liquid crystal doped with magnetic functionalized single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Dalir, Nima; Javadian, Soheila

2018-03-01

Single-walled carbon nanotubes (SWCNTs), CNT@Fe3O4, and Fe3O4 nanocomposites were doped to eutectic uniaxial nematic liquid crystal (NLC's) (E5CN7) to improve physiochemical properties such as phase transition temperature, activation energy (Ea), dielectric anisotropy, and electro-optical properties. The thermal study of nematic phase shows a decrease in the nematic to isotropic phase transition temperature as CNT is doped. However, higher doping concentration of CNTs leads to the further increase in transition temperature. The anchoring effect or π-π interaction plays a key role in N-I phase transition. The functionalization of SWCNTs with Fe3O4 diminishes the CNT aggregation while the magnetic susceptibility is increased. The functionalized CNT doping to NLC's decrease significantly the phase transition temperature compared to doping of non-functionalized CNTs. Attractive interaction between guest and host molecules by magnetic and geometry effect increased the enthalpy and entropy of phase transition in the SWCNT@Fe3O4 sample compared to non-functionalized CNT doped system. Also, the Ea values are decreased as SWCNT@Fe3O4 is doped to pure E5CN7. The difference of N-I phase transition temperature was observed in Fe3O4 and CNT@Fe3O4 compared to SWCNT doped systems. Finally, dielectric anisotropy was increased in the doped system compared to pure NLC.

Decorin expression is important for age-related changes in tendon structure and mechanical properties

PubMed Central

Dunkman, Andrew A.; Buckley, Mark R.; Mienaltowski, Michael J.; Adams, Sheila M.; Thomas, Stephen J.; Satchell, Lauren; Kumar, Akash; Pathmanathan, Lydia; Beason, David P.; Iozzo, Renato V.; Birk, David E.; Soslowsky, Louis J.

2013-01-01

The aging population is at an increased risk of tendon injury and tendinopathy. Elucidating the molecular basis of tendon aging is crucial to understanding the age-related changes in structure and function in this vulnerable tissue. In this study, the structural and functional features of tendon aging are investigated. In addition, the roles of decorin and biglycan in the aging process were analyzed using transgenic mice at both mature and aged time points. Our hypothesis is that the increase in tendon injuries in the aging population is the result of altered structural properties that reduce the biomechanical function of the tendon and consequently increase susceptibility to injury. Decorin and biglycan are important regulators of tendon structure and therefore, we further hypothesized that decreased function in aged tendons is partly the result of altered decorin and biglycan expression. Biomechanical analyses of mature (day 150) and aged (day 570) patellar tendons revealed deteriorating viscoelastic properties with age. Histology and polarized light microscopy demonstrated decreased cellularity, alterations in tenocyte shape, and reduced collagen fiber alignment in the aged tendons. Ultrastructural analysis of fibril diameter distributions indicated an altered distribution in aged tendons with an increase of large diameter fibrils. Aged wild type tendons maintained expression of decorin which was associated with the structural and functional changes seen in aged tendons. Aged patellar tendons exhibited altered and generally inferior properties across multiple assays. However, decorin-null tendons exhibited significantly decreased effects of aging compared to the other genotypes. The amelioration of the functional deficits seen in the absence of decorin in aged tendons was associated with altered tendon fibril structure. Fibril diameter distributions in the decorin-null aged tendons were comparable to those observed in the mature wild type tendon with the absence of the subpopulation containing large diameter fibrils. Collectively, our findings provide evidence for age-dependent alterations in tendon architecture and functional activity, and further show that lack of stromal decorin attenuates these changes. PMID:23178232

Acacia gum as modifier of thermal stability, solubility and emulsifying properties of α-lactalbumin.

PubMed

de Oliveira, Fabíola Cristina; Dos Reis Coimbra, Jane Sélia; de Oliveira, Eduardo Basílio; Rodrigues, Marina Quadrio Raposo Branco; Sabioni, Rachel Campos; de Souza, Bartolomeu Warlene Silva; Santos, Igor José Boggione

2015-03-30

Protein-polysaccharide conjugates often display improved techno-functional properties when compared to their individual involved biomolecules. α-Lactalbumin:acacia gum (α-la:AG) conjugates were prepared via Maillard reaction by the dry-heating method. Conjugate formation was confirmed using results of absorbance, o-phthalaldehyde test, sodium dodecyl sulfate-polyacrilamide gel electrophoresis (SDS-PAGE) and size exclusion chromatography. Techno-functional properties (emulsifying characteristics, solubility, and thermal stability) were evaluated for α-la, α-la/AG mixtures and α-la:AG conjugates. Conjugate thermal stability was improved compared to pure α-la treated at the same conditions of conjugate formation. Response surface methodology was used to establish models to predict solubility and emulsifying activity as functions of the salt concentration, pH and reaction time. α-la:AG conjugate solubility is affected in a complex manner by the three factors analyzed. Emulsifying activity index (EAI) of α-la is significantly affected by pH, while the α-la:AG EAI is affected by the three analyzed factors. Both solubility and EAI are maximized with pH 8.0, NaCl concentration of 0.3 mol L(-1) and two days of Maillard reaction. Copyright © 2014 Elsevier Ltd. All rights reserved.

University Faculty and the Value of Their Intellectual Property: Comparing IP in Teaching and Research

ERIC Educational Resources Information Center

Hentschke, Guilbert C.

2017-01-01

This chapter describes the protectionist and access functions of intellectual property for the teaching and research work of university faculty. The degree to which an individual piece of IP is protected or made accessible to others depends in large measure on its market-related characteristics, including costs of production, availability of…

PatchSurfers: Two methods for local molecular property-based binding ligand prediction.

PubMed

Shin, Woong-Hee; Bures, Mark Gregory; Kihara, Daisuke

2016-01-15

Protein function prediction is an active area of research in computational biology. Function prediction can help biologists make hypotheses for characterization of genes and help interpret biological assays, and thus is a productive area for collaboration between experimental and computational biologists. Among various function prediction methods, predicting binding ligand molecules for a target protein is an important class because ligand binding events for a protein are usually closely intertwined with the proteins' biological function, and also because predicted binding ligands can often be directly tested by biochemical assays. Binding ligand prediction methods can be classified into two types: those which are based on protein-protein (or pocket-pocket) comparison, and those that compare a target pocket directly to ligands. Recently, our group proposed two computational binding ligand prediction methods, Patch-Surfer, which is a pocket-pocket comparison method, and PL-PatchSurfer, which compares a pocket to ligand molecules. The two programs apply surface patch-based descriptions to calculate similarity or complementarity between molecules. A surface patch is characterized by physicochemical properties such as shape, hydrophobicity, and electrostatic potentials. These properties on the surface are represented using three-dimensional Zernike descriptors (3DZD), which are based on a series expansion of a 3 dimensional function. Utilizing 3DZD for describing the physicochemical properties has two main advantages: (1) rotational invariance and (2) fast comparison. Here, we introduce Patch-Surfer and PL-PatchSurfer with an emphasis on PL-PatchSurfer, which is more recently developed. Illustrative examples of PL-PatchSurfer performance on binding ligand prediction as well as virtual drug screening are also provided. Copyright © 2015 Elsevier Inc. All rights reserved.

Measuring Impatience in Intertemporal Choice.

PubMed

Cruz Rambaud, Salvador; Muñoz Torrecillas, María José

2016-01-01

In general terms, decreasing impatience means decreasing discount rates. This property has been usually referred to as hyperbolic discounting, although there are other discount functions which also exhibit decreasing discount rates. This paper focuses on the measurement of the impatience associated with a discount function with the aim of establishing a methodology to compare this characteristic for two different discount functions. In this way, first we define the patience associated with a discount function in an interval as its corresponding discount factor and consequently we deduce that the impatience at a given moment is the corresponding instantaneous discount rate. Second we compare the degree of impatience of discount functions belonging to the same or different families, by considering the cases in which the functions do or do not intersect.

Creep analysis of silicone for podiatry applications.

PubMed

Janeiro-Arocas, Julia; Tarrío-Saavedra, Javier; López-Beceiro, Jorge; Naya, Salvador; López-Canosa, Adrián; Heredia-García, Nicolás; Artiaga, Ramón

2016-10-01

This work shows an effective methodology to characterize the creep-recovery behavior of silicones before their application in podiatry. The aim is to characterize, model and compare the creep-recovery properties of different types of silicone used in podiatry orthotics. Creep-recovery phenomena of silicones used in podiatry orthotics is characterized by dynamic mechanical analysis (DMA). Silicones provided by Herbitas are compared by observing their viscoelastic properties by Functional Data Analysis (FDA) and nonlinear regression. The relationship between strain and time is modeled by fixed and mixed effects nonlinear regression to compare easily and intuitively podiatry silicones. Functional ANOVA and Kohlrausch-Willians-Watts (KWW) model with fixed and mixed effects allows us to compare different silicones observing the values of fitting parameters and their physical meaning. The differences between silicones are related to the variations of breadth of creep-recovery time distribution and instantaneous deformation-permanent strain. Nevertheless, the mean creep-relaxation time is the same for all the studied silicones. Silicones used in palliative orthoses have higher instantaneous deformation-permanent strain and narrower creep-recovery distribution. The proposed methodology based on DMA, FDA and nonlinear regression is an useful tool to characterize and choose the proper silicone for each podiatry application according to their viscoelastic properties. Copyright © 2016 Elsevier Ltd. All rights reserved.

Identification of material properties of orthotropic composite plate using experimental frequency response function data

NASA Astrophysics Data System (ADS)

Tam, Jun Hui; Ong, Zhi Chao; Ismail, Zubaidah; Ang, Bee Chin; Khoo, Shin Yee

2018-05-01

The demand for composite materials is increasing due to their great superiority in material properties, e.g., lightweight, high strength and high corrosion resistance. As a result, the invention of composite materials of diverse properties is becoming prevalent, and thus, leading to the development of material identification methods for composite materials. Conventional identification methods are destructive, time-consuming and costly. Therefore, an accurate identification approach is proposed to circumvent these drawbacks, involving the use of Frequency Response Function (FRF) error function defined by the correlation discrepancy between experimental and Finite-Element generated FRFs. A square E-glass epoxy composite plate is investigated under several different configurations of boundary conditions. It is notable that the experimental FRFs are used as the correlation reference, such that, during computation, the predicted FRFs are continuously updated with reference to the experimental FRFs until achieving a solution. The final identified elastic properties, namely in-plane elastic moduli, Ex and Ey, in-plane shear modulus, Gxy, and major Poisson's ratio, vxy of the composite plate are subsequently compared to the benchmark parameters as well as with those obtained using modal-based approach. As compared to the modal-based approach, the proposed method is found to have yielded relatively better results. This can be explained by the direct employment of raw data in the proposed method that avoids errors that might incur during the stage of modal extraction.

Synthesis of TiO2/functionalized graphene sheets (FGSs) nanocomposites in super critical CO2

NASA Astrophysics Data System (ADS)

Farhangi, Nasrin; Medina-Gonzalez, Yaocihuatl; Chen, Bo; Charpentier, Paul A.

2010-06-01

Highly ordered TiO2 nanowire arrays were prepared on the surface of Functionalized Graphene sheets (FGSs) by solgel method using titanium isopropoxide monomer with acetic acid as the polycondensation agent in the green solvent, supercritical carbon dioxide (sc-CO2). Morphology of synthesized materials was studied by SEM and TEM. Optical properties of the nanocomposites studied by UV spectroscopy which showed high absorption in visible area as well as reduction in their band gap compared to TiO2. By high resolution XPS, chelating bidentate structure of TiO2 with carboxylic group on the surface of graphene sheets can be confirmed. Improvement in the optical properties of the synthesized composites compared to TiO2 alone was confirmed by photocurrent measurements.

Effect of pH adjustment, homogenization and diafiltration on physicochemical, reconstitution, functional and rheological properties of medium protein milk protein concentrates (MPC70).

PubMed

Meena, Ganga Sahay; Singh, Ashish Kumar; Gupta, Vijay Kumar; Borad, Sanket; Arora, Sumit; Tomar, Sudhir Kumar

2018-04-01

Poor solubility is the major limiting factor in commercial applications of milk protein concentrates (MPC) powders. Retentate treatments such as pH adjustment using disodium phosphate (Na 2 HPO 4 ), also responsible for calcium chelation with homogenization and; its diafiltration with 150 mM NaCl solution were hypothesized to improve the functional properties of treated MPC70 powders. These treatments significantly improved the solubility, heat stability, water binding, dispersibility, bulk density, flowability, buffer index, foaming and emulsifying capacity of treated powders over control. Rheological behaviour of reconstituted MPC solutions was best explained by Herschel Bulkley model. Compared to rough, large globular structures with dents in control; majorly intact, separate, smaller particles of smooth surface, without any aggregation were observed in SEM micrograph of treated powders. Applied treatments are easy, cost-effective and capable to improve functional properties of treated powders that could replace control MPC70 powder in various food applications where protein functionality is of prime importance.

Lactoferrin-Immobilized Surfaces onto Functionalized PLA Assisted by the Gamma-Rays and Nitrogen Plasma to Create Materials with Multifunctional Properties.

PubMed

Stoleru, Elena; Zaharescu, Traian; Hitruc, Elena Gabriela; Vesel, Alenka; Ioanid, Emil G; Coroaba, Adina; Safrany, Agnes; Pricope, Gina; Lungu, Maria; Schick, Christoph; Vasile, Cornelia

2016-11-23

Both cold nitrogen radiofrequency plasma and gamma irradiation have been applied to activate and functionalize the polylactic acid (PLA) surface and the subsequent lactoferrin immobilization. Modified films were comparatively characterized with respect to the procedure of activation and also with unmodified sample by water contact angle measurements, mass loss, X-ray photoelectron spectroscopy (XPS), attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR), atomic force microscopy (AFM), and chemiluminescence measurements. All modified samples exhibit enhanced surface properties mainly those concerning biocompatibility, antimicrobial, and antioxidant properties, and furthermore, they are biodegradable and environmentally friendly. Lactoferrin deposited layer by covalent coupling using carbodiimide chemistry showed a good stability. It was found that the lactoferrin-modified PLA materials present significantly increased oxidative stability. Gamma-irradiated samples and lactoferrin-functionalized samples show higher antioxidant, antimicrobial, and cell proliferation activity than plasma-activated and lactoferrin-functionalized ones. The multifunctional materials thus obtained could find application as biomaterials or as bioactive packaging films.

Energetics and structural properties of twist grain boundaries in Cu

NASA Technical Reports Server (NTRS)

Karimi, Majid

1992-01-01

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

Engineering functionalized multi-phased silicon/silicon oxide nano-biomaterials to passivate the aggressive proliferation of cancer

PubMed Central

Premnath, P.; Tan, B.; Venkatakrishnan, K.

2015-01-01

Currently, the use of nano silicon in cancer therapy is limited as drug delivery vehicles and markers in imaging, not as manipulative/controlling agents. This is due to limited properties that native states of nano silicon and silicon oxides offers. We introduce nano-functionalized multi-phased silicon/silicon oxide biomaterials synthesized via ultrashort pulsed laser synthesis, with tunable properties that possess inherent cancer controlling properties that can passivate the progression of cancer. This nanostructured biomaterial is composed of individual functionalized nanoparticles made of a homogenous hybrid of multiple phases of silicon and silicon oxide in increasing concentration outwards from the core. The chemical properties of the proposed nanostructure such as number of phases, composition of phases and crystal orientation of each functionalized nanoparticle in the three dimensional nanostructure is defined based on precisely tuned ultrashort pulsed laser-material interaction mechanisms. The amorphous rich phased biomaterial shows a 30 fold (95%) reduction in number of cancer cells compared to bulk silicon in 48 hours. Further, the size of the cancer cells reduces by 76% from 24 to 48 hours. This method exposes untapped properties of combination of multiple phases of silicon oxides and its applications in cancer therapy. PMID:26190009

Constitutive Modeling of Piezoelectric Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Tom (Technical Monitor)

2003-01-01

A new modeling approach is proposed for predicting the bulk electromechanical properties of piezoelectric composites. The proposed model offers the same level of convenience as the well-known Mori-Tanaka method. In addition, it is shown to yield predicted properties that are, in most cases, more accurate or equally as accurate as the Mori-Tanaka scheme. In particular, the proposed method is used to determine the electromechanical properties of four piezoelectric polymer composite materials as a function of inclusion volume fraction. The predicted properties are compared to those calculated using the Mori-Tanaka and finite element methods.

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

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-09-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of opposite- and equal-spin correlation, especially in the core region. In the case of the HFS constants of alkali atoms, LYP exaggerates opposite-spin correlation effects thus invoking too strong in-out correlation effects, an exaggerated spin-polarization pattern in the core shells of the atoms, and, consequently, too large HFS constants. Any correlation functional that provides a balanced account of opposite- and equal-spin correlation leads to improved HFS constants, which is proven by comparing results obtained with the LYP and the PW91 correlation functional. It is suggested that specific response properties are calculated with the PW91 rather than the LYP correlation functional.

Work function tunability of borophene via doping: A first principle study

NASA Astrophysics Data System (ADS)

Katoch, Neha; Sharma, Munish; Thakur, Rajesh; Ahluwalia, P. K.

2018-04-01

A first principle study of structural properties, work function and electronic properties of pristine and substitutional doped borophene atomic layer with X atoms (X = F, Cl, H, Li, Na) have been carried out within the framework of density functional theory (DFT). Studied adsorption energies are high for all dopants indicating adsorption to be chemisorption type. The reduction in work function of pristine borophene has been found with n-type (Li, Na) dopants is of the order of 0.42 eV which is higher than that of the reduction in work function of borophene with p-type (F, Cl) dopants. For H dopants there is no reduction in work function of borophene. Quantum ballistic conductance has been found to modulate with doping. The quantum ballistic conductance is decreasing for doped borophene in the order Li > Cl ˜ H ˜ Na > F as compared to pristine borophene.

Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

NASA Astrophysics Data System (ADS)

Arshad Javid, M.; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, M.; Nadeem, Muhammad; Anjum, Naeem

2018-06-01

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4d states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function 𝜀(ω) of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index no(ω), extraordinary refractive index ne(ω), its birefringence and absorption peaks in imaginary dielectric function 𝜀2(ω) were also calculated.

Muscle Contractile Properties in Severely Burned Rats

PubMed Central

Wu, Xiaowu; Wolf, Steven E.; Walters, Thomas J.

2010-01-01

Burn induces a sustained catabolic response which causes massive loss of muscle mass after injury. A better understanding of the dynamics of muscle wasting and its impact on muscle function is necessary for the development of effective treatments. Male Sprague-Dawley rats underwent either a 40% total body surface area (TBSA) scald burn or sham burn, and were further assigned to subgroups at four time points after injury (days 3, 7, 14 and 21). In situ isometric contractile properties were measured including twitch tension (Pt), tetanic tension (Po) and fatigue properties. Body weight decreased in burn and sham groups through day 3, however, body weight in the sham groups recovered and increased over time compared to burned groups, which progressively decreased until day 21 after injury. Significant differences in muscle wet weight and protein weight were found between sham and burn. Significant differences in muscle contractile properties were found at day 14 with lower absolute Po as well as specific Po in burned rats compared to sham. After burn, the muscle twitch tension was significantly higher than the sham at day 21. No significant difference in fatigue properties was found between the groups. This study demonstrates dynamics of muscle atrophy and muscle contractile properties after severe burn; this understanding will aid in the development of approaches designed to reduce the rate and extent of burn induced muscle loss and function. PMID:20381255

Differences in fundamental and functional properties of HPMC co-processed fillers prepared by fluid-bed coating and spray drying.

PubMed

Dong, QianQian; Zhou, MiaoMiao; Lin, Xiao; Shen, Lan; Feng, Yi

2018-07-01

This study aimed to develop novel co-processed tablet fillers based on the principle of particle engineering for direct compaction and to compare the characteristics of co-processed products obtained by fluid-bed coating and co-spray drying, respectively. Water-soluble mannitol and water-insoluble calcium carbonate were selected as representative fillers for this study. Hydroxypropyl methylcellulose (HPMC), serving as a surface property modifier, was distributed on the surface of primary filler particles via the two co-processing methods. Both fundamental and functional properties of the products were comparatively investigated. The results showed that functional properties of the fillers, like flowability, compactibility, and drug-loading capacity, were effectively improved by both co-processing methods. However, fluid-bed coating showed greater advantages over co-spray drying in some aspects, which was mainly attributed to the remarkable differences in some fundamental properties of co-processed powders, like particle size, surface topology, and particle structure. For example, the more irregular surface and porous structure induced by fluid-bed coating could contribute to better compaction properties and lower lubricant sensitivity due to the increasing contact area and mechanical interlocking between particles under pressure. More effective surface distribution of HPMC during fluid-bed coating was also a contributor. In addition, such a porous agglomerate structure could also reduce the separation of drug and excipients after mixing, resulting in the improvement in drug loading capacity and tablet uniformity. In summary, fluid-bed coating appears to be more promising for co-processing than spray drying in some aspects, and co-processed excipients produced by it have a great prospect for further investigations and development. Copyright © 2018 Elsevier B.V. All rights reserved.

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

Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm –3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreementmore » with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.« less

The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity

PubMed Central

Stein, Matthias; Pilli, Manohar; Bernauer, Sabine; Habermann, Bianca H.; Zerial, Marino; Wade, Rebecca C.

2012-01-01

Background Rab GTPases constitute the largest subfamily of the Ras protein superfamily. Rab proteins regulate organelle biogenesis and transport, and display distinct binding preferences for effector and activator proteins, many of which have not been elucidated yet. The underlying molecular recognition motifs, binding partner preferences and selectivities are not well understood. Methodology/Principal Findings Comparative analysis of the amino acid sequences and the three-dimensional electrostatic and hydrophobic molecular interaction fields of 62 human Rab proteins revealed a wide range of binding properties with large differences between some Rab proteins. This analysis assists the functional annotation of Rab proteins 12, 14, 26, 37 and 41 and provided an explanation for the shared function of Rab3 and 27. Rab7a and 7b have very different electrostatic potentials, indicating that they may bind to different effector proteins and thus, exert different functions. The subfamily V Rab GTPases which are associated with endosome differ subtly in the interaction properties of their switch regions, and this may explain exchange factor specificity and exchange kinetics. Conclusions/Significance We have analysed conservation of sequence and of molecular interaction fields to cluster and annotate the human Rab proteins. The analysis of three dimensional molecular interaction fields provides detailed insight that is not available from a sequence-based approach alone. Based on our results, we predict novel functions for some Rab proteins and provide insights into their divergent functions and the determinants of their binding partner selectivity. PMID:22523562

The study about the use of the natural fibres in composite materials

NASA Astrophysics Data System (ADS)

Hristian, L.; Ostafe, M. M.; Manea, L. R.; Leon, A. L.

2016-08-01

The current technological development, the crises of raw materials and energy, the increased aggression towards the environment have led to the development of the new materials and unconventional technologies. The composite materials have both many important advantages compared to the traditional materials and provide many functional advantages: low weight, mechanical resistance, low maintenance costs. The main advantage of the composites lies in their ability to combine the physical properties of components to achieve new structural functionalities, so the modulation of the properties and finally, to obtain a wide variety of materials which may be used in all areas of activities. Some biodegradable fibers, flax, hemp, may provide the specific mechanical properties compared to those of the glass fiber, due to their high strength and low density of their volume. To make the right choice, even if the natural fibers have very low power consumption compared with the synthetic fibers, such as glass or carbon, it should be considered a careful assessment of the environmental impact. The present study shows that the validity of the replacement of the synthetic fibers with natural fibers, depends on the reinforcement type and the complexity of the problems due to the processing of natural fibers.

Effects of milling on functional properties of rice flour.

PubMed

Kadan, R S; Bryant, R J; Miller, J A

2008-05-01

A commercial long-grain rice flour (CRF) and the flours made by using a pin mill and the Udy mill from the same batch of broken second-head white long-grain rice were evaluated for their particle size and functional properties. The purpose of this study was to compare the commercial rice flour milling method to the pin and Udy milling methods used in our laboratory and pilot plant. The results showed that pin milled flour had more uniform particle size than the other 2 milled flours. The chalky kernels found in broken white milled rice were pulverized more into fines in both Udy milled flour and CRF than in the pin milled flour. The excessive amount of fines in flours affected their functional properties, for example, WSI and their potential usage in the novel foods such as rice breads (RB). The RB made from CRF collapsed more than loaves made from pin milled Cypress long-grain flours.

Dissecting the active site of a photoreceptor protein

NASA Astrophysics Data System (ADS)

Hoff, Wouter; Hara, Miwa; Ren, Jie; Moghadam, Farzaneh; Xie, Aihua; Kumauchi, Masato

While enzymes are quite large molecules, functionally important chemical events are often limited to a small region of the protein: the active site. The physical and chemical properties of residues at such active sites are often strongly altered compared to the same groups dissolved in water. Understanding such effects is important for unraveling the mechanisms underlying protein function and for protein engineering, but has proven challenging. Here we report on our ongoing efforts on using photoactive yellow protein (PYP), a bacterial photoreceptor, as a model system for such effects. We will report on the following questions: How many residues affect active site properties? Are these residues in direct physical contact with the active site? Can functionally important residues be recognized in the crystal structure of a protein? What structural resolution is needed to understand active sites? What spectroscopic techniques are most informative? Which weak interactions dominate active site properties?

Synthesis, characterization, and nonlinear optical properties of graphene oxide functionalized with tetra-amino porphyrin

NASA Astrophysics Data System (ADS)

Yamuna, R.; Ramakrishnan, S.; Dhara, Keerthy; Devi, R.; Kothurkar, Nikhil K.; Kirubha, E.; Palanisamy, P. K.

2013-01-01

The synthesis of a porphyrin-graphene oxide hybrid (GO-TAP) was carried out by covalently functionalizing graphene oxide (GO) with 5,10,15,20 mesotetra (4-aminophenyl) porphyrin (TAP) through an amide linkage. The GO-TAP hybrid has been characterized by Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and UV-visible spectroscopy. The peak intensity of the Soret band of the material was suppressed compared to neat TAP. This indicates a strong interaction between the electronic energy level of TAP and GO in the GO-TAP hybrid. The functionalization of GO with TAP significantly improved its solubility and dispersion stability in organic solvents. Scanning electron micrographs reveal that the hybrid was found to be similar to the unmodified GO but slightly more wrinkled. Transmission electron micrographs also demonstrate that GO sheet in the hybrid is more wrinkled with some dark spot due to functionalization. Atomic force microscopy results also reveal that the TAP functionalization increases the thickness of GO sheet to 2.0-3.0 nm from 1.2 to 1.8 nm. We observed improved nonlinear optical and optical limiting properties for the hybrid compared to both graphene oxide and porphyrin. GO-TAP shows fluorescence quenching compared with porphyrin, indicating excellent electron and/or energy transfer to GO from TAP. Thermogravimetric analysis confirms that the GO-TAP hybrid has outstanding thermal stability.

The electronic properties of high (Tc) superconductors probed by positron annihilation

NASA Astrophysics Data System (ADS)

Sundar, C. S.; Bharathi, A.; Jean, Y. C.; Hinks, D. G.; Dabrowski, B.; Zheng, Y.; Mitchell, A. W.; Ho, J. C.; Howell, K. H.; Wachs, A. L.

1989-06-01

The discovery of superconductivity at 30 K in Ba(.6)K(.4) BiO3 has generated considerable excitement in view of the contrasting properties of the Ba-K-Bi-O system when compared to the well known Cu-O based high temperature superconductors. Positron annihilation spectroscopy, which is a sensitive local probe of the electronic and defect properties of a solid, was extensively applied in the study of Cu-O based superconductors. The results of positron lifetime as a function of temperature in Ba-K-Bi-O are presented and compared with the known results in the cuprate superconductors. Plausible reasons for the observed temperature dependence of positron lifetime are presented.

Appropriate Objective Functions for Quantifying Iris Mechanical Properties Using Inverse Finite Element Modeling.

PubMed

Pant, Anup D; Dorairaj, Syril K; Amini, Rouzbeh

2018-07-01

Quantifying the mechanical properties of the iris is important, as it provides insight into the pathophysiology of glaucoma. Recent ex vivo studies have shown that the mechanical properties of the iris are different in glaucomatous eyes as compared to normal ones. Notwithstanding the importance of the ex vivo studies, such measurements are severely limited for diagnosis and preclude development of treatment strategies. With the advent of detailed imaging modalities, it is possible to determine the in vivo mechanical properties using inverse finite element (FE) modeling. An inverse modeling approach requires an appropriate objective function for reliable estimation of parameters. In the case of the iris, numerous measurements such as iris chord length (CL) and iris concavity (CV) are made routinely in clinical practice. In this study, we have evaluated five different objective functions chosen based on the iris biometrics (in the presence and absence of clinical measurement errors) to determine the appropriate criterion for inverse modeling. Our results showed that in the absence of experimental measurement error, a combination of iris CL and CV can be used as the objective function. However, with the addition of measurement errors, the objective functions that employ a large number of local displacement values provide more reliable outcomes.

Comparative Study of Exchange-Correlation Functional and Potential for Evaluating Thermoelectric Transport Properties in d0 Perovskite Oxides

NASA Astrophysics Data System (ADS)

Ohkubo, Isao; Mori, Takao

2017-07-01

The influence of two different types of exchange-correlation functional/potential, namely, the generalized gradient approximation Perdew-Burke-Ernzerhof (GGA-PBE) functional and the modified Becke-Johnson (mBJ) potential, on the thermoelectric transport properties of d0 perovskite oxides (SrTiO3 and KTaO3) was investigated. The reduction of band dispersion induced by the mBJ scheme allows the improved prediction of band gap values by thelocal density approximation (LDA) and GGA, which increases the resolution of the increases in the density of states (DOS), carrier concentration, and effective mass near the conduction band edge. A comparison of the experimental effective mass values of d0 perovskite oxides shows that the effective mass values provided by the mBJ potential are similar to those provided by the GGA-PBE functional. Comparative analysis of the data obtained from Boltzmann theory calculations using the electronic structures determined with the GGA-PBE functional and the mBJ potential shows a difference in the transport coefficients owing to the increases in the DOS, carrier concentration, and effective mass induced by the mBJ scheme.

How animals move: comparative lessons on animal locomotion.

PubMed

Schaeffer, Paul J; Lindstedt, Stan L

2013-01-01

Comparative physiology often provides unique insights in animal structure and function. It is specifically through this lens that we discuss the fundamental properties of skeletal muscle and animal locomotion, incorporating variation in body size and evolved difference among species. For example, muscle frequencies in vivo are highly constrained by body size, which apparently tunes muscle use to maximize recovery of elastic recoil potential energy. Secondary to this constraint, there is an expected linking of skeletal muscle structural and functional properties. Muscle is relatively simple structurally, but by changing proportions of the few muscle components, a diverse range of functional outputs is possible. Thus, there is a consistent and predictable relation between muscle function and myocyte composition that illuminates animal locomotion. When animals move, the mechanical properties of muscle diverge from the static textbook force-velocity relations described by A. V. Hill, as recovery of elastic potential energy together with force and power enhancement with activation during stretch combine to modulate performance. These relations are best understood through the tool of work loops. Also, when animals move, locomotion is often conveniently categorized energetically. Burst locomotion is typified by high-power outputs and short durations while sustained, cyclic, locomotion engages a smaller fraction of the muscle tissue, yielding lower force and power. However, closer examination reveals that rather than a dichotomy, energetics of locomotion is a continuum. There is a remarkably predictable relationship between duration of activity and peak sustainable performance.

Electrical Transport Properties of Liquid Al-Cu Alloys

NASA Astrophysics Data System (ADS)

Thakore, B. Y.; Khambholja, S. G.; Suthar, P. H.; Jani, A. R.

2010-06-01

Electrical transport properties viz. electrical resistivity, thermoelectric power and thermal conductivity of liquid Al-Cu alloys as a function of Cu concentration have been studied in the present paper. Ashcroft empty core model potential has been used to incorporate the ion-electron interaction. To incorporate the exchange and correlation effects, five different forms of local field correction functions viz. Hartree, Taylor, Ichimaru et al., Farid et al. and Sarkar et al. have been used. The transport properties of binary system have been studied using Faber-Ziman formulation combined with Ashcroft-Langreth (AL) partial structure factor. The computed values of electrical resistivity are compared with experimental data and for low Cu concentration, good agreement has been observed. Further, thermoelectric power and thermal conductivity have also been predicted.

Exploring the Potential of Mesquite Gum-Nopal Mucilage Mixtures: Physicochemical and Functional Properties.

PubMed

Cortés-Camargo, Stefani; Gallardo-Rivera, Raquel; Barragán-Huerta, Blanca E; Dublán-García, Octavio; Román-Guerrero, Angélica; Pérez-Alonso, César

2018-01-01

In this work the physicochemical and functional properties of mesquite gum (MG) and nopal mucilage (NM) mixtures (75-25, 50-50, 25-75) were evaluated and compared with those of the individual biopolymers. MG-NM mixtures exhibited more negative zeta potential (ZP) values than those displayed by MG and NM, with 75-25 MG-NM showing the most negative value (-14.92 mV at pH = 7.0), indicative that this biopolymer mixture had the highest electrostatic stability in aqueous dispersions. Viscosity curves and strain amplitude sweep of aqueous dispersions (30% w/w) of the individual gums and their mixtures revealed that all exhibited shear thinning behavior, with NM having higher viscosity than MG, and all displaying fluid-like viscoelastic behavior where the loss modulus predominated over the storage modulus (G″>G'). Differential Scanning Calorimetry revealed that MG, NM, and MG-NM mixtures were thermally stable with decomposition peaks in a range from 303.1 to 319.6 °C. From the functional properties viewpoint, MG (98.4 ± 0.7%) had better emulsifying capacity than NM (51.9 ± 2.0%), while NM (43.0 ± 1.4%) had better foaming capacity than MG. MG-NM mixtures acquired additional functional properties (emulsifying and foaming) regarding the individual biopolymers. Therefore, MG-NM mixtures represent interesting alternatives for their application as emulsifying and foaming agents in food formulations. Mesquite gum (MG) and nopal mucilage (NM) are promising raw materials with excellent functional properties whose use has been largely neglected by the food industry. This work demonstrates MG-NM mixtures acquired additional functional properties regarding the individual biopolymers, making these mixtures multifunctional ingredients for the food industry. © 2017 Institute of Food Technologists®.

Physicochemical, rheological and functional properties of fats and oils in relation to cookie quality: a review.

PubMed

Devi, Amita; Khatkar, B S

2016-10-01

Sincere efforts of researchers are underway to understand the functionality of different fats and oils in relation to cookie quality. The quality of cookie primarily relies upon the functionality of fats and oils in cookie system which ultimately is combined result of their physical, chemical, and rheological properties. Effects of some major fats and oils such as butter, bakery fat, hydrogenated fat, lard, margarine, palm oil, sunflower oil, coconut oil, and soybean oil on the physical and sensory characteristics of cookie have been studied. Previous studies reported that fats and oils had radical contribution in cookie quality and most authors agree on the fact that different fats and oils affect the cookie quality to different extent. Furthermore, it was observed by many researchers that with oils, dough was softer and cookie spread was higher as compared with that of fats. It is important to understand the molecular basis of the difference in technological changes in cookies properties with different fats and oils. This review focuses on the current knowledge of quality determining physical, chemical, thermal, microstructural, and functional properties of fats and oils in relation to cookie dough rheology and cookie quality.

Over length quantification of the multiaxial mechanical properties of the ascending, descending and abdominal aorta using Digital Image Correlation.

PubMed

Peña, Juan A; Corral, Victoria; Martínez, Miguel A; Peña, Estefanía

2018-01-01

In this paper, we hypothesize that the biaxial mechanical properties of the aorta may be dependent on arterial location. To demonstrate any possible position-related difference, our study analyzed and compared the biaxial mechanical properties of the ascending thoracic aorta, descending thoracic aorta and infrarenal abdominal aorta stemming from the same porcine subjects, and reported values of constitutive parameters for well-known strain energy functions, showing how these mechanical properties are affected by location along the aorta. When comparing ascending thoracic aorta, descending thoracic aorta and infrarenal abdominal aorta, abdominal tissues were found to be stiffer and highly anisotropic. We found that the aorta changed from a more isotropic to a more anisotropic tissue and became progressively less compliant and stiffer with the distance to the heart. We observed substantial differences in the anisotropy parameter between aortic samples where abdominal samples were more anisotropic and nonlinear than the thoracic samples. The phenomenological model was not able to capture the passive biaxial properties of each specific porcine aorta over a wide range of biaxial deformations, showing the best prediction root mean square error ε=0.2621 for ascending thoracic samples and, especially, the worst for the infrarenal abdominal samples ε=0.3780. The micro-structured model with Bingham orientation density function was able to better predict biaxial deformations (ε=0.1372 for ascending thoracic aorta samples). The root mean square error of the micro-structural model and the micro-structured model with von Mises orientation density function were similar for all positions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Diabetic hyperglycemia reduces Ca2+ permeability of extrasynaptic AMPA receptors in AII amacrine cells

PubMed Central

Castilho, Áurea; Madsen, Eirik; Ambrósio, António F.; Veruki, Margaret L.

2015-01-01

There is increasing evidence that diabetic retinopathy is a primary neuropathological disorder that precedes the microvascular pathology associated with later stages of the disease. Recently, we found evidence for altered functional properties of synaptic α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors in A17, but not AII, amacrine cells in the mammalian retina, and the observed changes were consistent with an upregulation of the GluA2 subunit, a key determinant of functional properties of AMPA receptors, including Ca2+ permeability and current-voltage (I-V) rectification properties. Here, we have investigated functional changes of extrasynaptic AMPA receptors in AII amacrine cells evoked by diabetes. With patch-clamp recording of nucleated patches from retinal slices, we measured Ca2+ permeability and I–V rectification in rats with ∼3 wk of streptozotocin-induced diabetes and age-matched, noninjected controls. Under bi-ionic conditions (extracellular Ca2+ concentration = 30 mM, intracellular Cs+ concentration = 171 mM), the reversal potential (Erev) of AMPA-evoked currents indicated a significant reduction of Ca2+ permeability in diabetic animals [Erev = −17.7 mV, relative permeability of Ca2+ compared with Cs+ (PCa/PCs) = 1.39] compared with normal animals (Erev = −7.7 mV, PCa/PCs = 2.35). Insulin treatment prevented the reduction of Ca2+ permeability. I–V rectification was examined by calculating a rectification index (RI) as the ratio of the AMPA-evoked conductance at +40 and −60 mV. The degree of inward rectification in patches from diabetic animals (RI = 0.48) was significantly reduced compared with that in normal animals (RI = 0.30). These results suggest that diabetes evokes a change in the functional properties of extrasynaptic AMPA receptors of AII amacrine cells. These changes could be representative for extrasynaptic AMPA receptors elsewhere in AII amacrine cells and suggest that synaptic and extrasynaptic AMPA receptors are differentially regulated. PMID:26156384

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

NASA Astrophysics Data System (ADS)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

Decreased functional connectivity in schizophrenia: The relationship between social functioning, social cognition and graph theoretical network measures.

PubMed

Erdeniz, Burak; Serin, Emin; İbadi, Yelda; Taş, Cumhur

2017-12-30

Schizophrenia is a complex disorder in which abnormalities in brain connectivity and social functioning play a central role. The aim of this study is to explore small-world network properties, and understand their relationship with social functioning and social cognition in the context of schizophrenia, by testing functional connectivity differences in network properties and its relation to clinical behavioral measures. Resting-state fMRI time series data were acquired from 23 patients diagnosed with schizophrenia and 23 healthy volunteers. The results revealed that patients with schizophrenia show significantly decreased connectivity between a range of brain regions, particularly involving connections among the right orbitofrontal cortex, bilateral putamen and left amygdala. Furthermore, topological properties of functional brain networks in patients with schizophrenia were characterized by reduced path length compared to healthy controls; however, no significant difference was found for clustering coefficient, local efficiency or global efficiency. Additionally, we found that nodal efficiency of the amygdala and the putamen were significantly correlated with the independence-performance subscale of social functioning scale (SFC), and Reading the Mind in the Eyes test; however, the correlations do not survive correction for multiple comparison. The current results help to clarify the relationship between social functioning deficits and topological brain measures in schizophrenia. Copyright © 2017 Elsevier B.V. All rights reserved.

Effect of dried nut fortification on functional, physicochemical, textural, and microbiological properties of yogurt.

PubMed

Ozturkoglu-Budak, S; Akal, C; Yetisemiyen, A

2016-11-01

In this study, walnut, hazelnut, almond, or pistachio were incorporated to produce functional yogurts. The effects on physicochemical and instrumental textural characteristics and syneresis, contents of folic acid, selenium, tocopherols, and n-3 and n-6 (omega) fatty acids, and viable counts of Streptococcus thermophilus and Lactobacillus bulgaricus were evaluated during storage. Fortified yogurts demonstrated higher protein and total solid contents and lower syneresis compared with control yogurt on d 21. Addition of nuts, except walnut, also increased S. thermophilus and L. bulgaricus counts. The concentrations of folic acid, α-tocopherol, selenium, and n-3 and n-6 fatty acids were higher in fortified yogurts compared with the levels found in the respective nut types. However, a decreasing trend was observed in all components during storage. Consequently, each nut could be incorporated into yogurt because of a specific functional property. For instance, walnut could be preferred for omega acid enrichment. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

DOE PAGES

Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin; ...

2017-02-27

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm –3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreementmore » with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.« less

[Aberrant topological properties of whole-brain functional network in chronic right-sided sensorineural hearing loss: a resting-state functional MRI study].

PubMed

Zhang, Lingling; Liu, Bin; Xu, Yangwen; Yang, Ming; Feng, Yuan; Huang, Yaqing; Huan, Zhichun; Hou, Zhaorui

2015-02-03

To investigate the topological properties of the functional brain network in unilateral sensorineural hearing loss patients. In this study, we acquired resting-state BOLD- fMRI data from 19 right-sided SNHL patients and 31 healthy controls with normal hearing and constructed their whole brain functional networks. Two-sample two-tailed t-tests were performed to investigate group differences in topological parameters between the USNHL patients and the controls. Partial correlation analysis was conducted to determine the relationships between the network metrics and USNHL-related variables. Both USNHL patients and controls exhibited small-word architecture in their brain functional networks within the range 0. 1 - 0. 2 of sparsity. Compared to the controls, USNHL patients showed significant increase in characteristic path length and normalized characteristic path length, but significant decrease in global efficiency. Clustering coefficient, local efficiency and normalized clustering coefficient demonstrated no significant difference. Furthermore, USNHL patients exhibited no significant association between the altered network metrics and the duration of USNHL or the severity of hearing loss. Our results indicated the altered topological properties of whole brain functional networks in USNHL patients, which may help us to understand pathophysiologic mechanism of USNHL patients.

Structure - Property Relationships of Furanyl Thermosetting Polymer Materials Derived from Biobased Feedstocks

NASA Astrophysics Data System (ADS)

Hu, Fengshuo

Biobased thermosetting polymers have drawn significant attention due to their potential positive economic and ecological impacts. New materials should mimic the rigid, phenylic structures of incumbent petroleum-based thermosetting monomers and possess superior thermal and mechanical properties. Furans and triglycerides derived from cellulose, hemicellulose and plant oils are promising candidates for preparing such thermosetting materials. In this work, furanyl diepoxies, diamines and di-vinyl esters were synthesized using biobased furanyl materials, and their thermal and mechanical properties were investigated using multiple techniques. The structure versus property relationship showed that, compared with the prepared phenylic analogues, biobased furanyl thermosetting materials possess improved glassy storage modulus (E '), advanced fracture toughness, superior high-temperature char yield and comparable glass transition temperature (Tg) properties. An additive molar function analysis of the furanyl building block to the physical properties, such as Tg and density, of thermosetting polymers was performed. The molar glass transition function value (Yg) and molar volume increment value (Va,i) of the furanyl building block were obtained. Biobased epoxidized soybean oil (ESO) was modified using different fatty acids at varying molar ratios, and these prepared materials dramatically improved the critical strain energy release rate (G1c) and the critical stress intensity factor (K1c) values of commercial phenylic epoxy resins, without impairing their Tg and E ' properties. Overall, it was demonstrated that biobased furans and triglycerides possess promising potential for use in preparing high-performance thermosetting materials, and the established methodologies in this work can be utilized to direct the preparation of thermosetting materials with thermal and mechanical properties desired for practical applications.

Structure-function relationships of human meniscus.

PubMed

Danso, Elvis K; Oinas, Joonas M T; Saarakkala, Simo; Mikkonen, Santtu; Töyräs, Juha; Korhonen, Rami K

2017-03-01

Biomechanical properties of human meniscus have been shown to be site-specific. However, it is not known which meniscus constituents at different depths and locations contribute to biomechanical properties obtained from indentation testing. Therefore, we investigated the composition and structure of human meniscus in a site- and depth-dependent manner and their relationships with tissue site-specific biomechanical properties. Elastic and poroelastic properties were analyzed from experimental stress-relaxation and sinusoidal indentation measurements with fibril reinforced poroelastic finite element modeling. Proteoglycan (PG) and collagen contents, as well as the collagen orientation angle, were determined as a function of tissue depth using microscopic and spectroscopic methods, and they were compared with biomechanical properties. For all the measurement sites (anterior, middle and posterior) of lateral and medial menisci (n=26), PG content and collagen orientation angle increased as a function of tissue depth while the collagen content had an initial sharp increase followed by a decrease across tissue depth. The highest values (p<0.05) of elastic parameters (equilibrium and instantaneous moduli) and strain-dependent biomechanical parameters (strain-dependent fibril network modulus and permeability) were observed in the anterior horn of the medial meniscus. This location had also higher (p<0.05) PG content in the deep meniscus, higher (p<0.05) collagen content in the entire tissue depth, and lower (p<0.05) collagen orientation angle at the superficial tissue, as compared to many other locations. On the other hand, in certain comparisons (such as anterior vs. middle sites of the medial meniscus) significantly higher (p<0.05) collagen content and lower orientation angle, without any difference in the PG content, were consistent with increased meniscus modulus and/or nonlinear permeability. This study suggests that nonlinear biomechanical properties of meniscus, caused by the collagen network and fluid, may be strongly influenced by tissue osmotic swelling from the deep meniscus caused by the increased PG content, leading to increased collagen fibril tension. These nonlinear biomechanical properties are suggested to be further amplified by higher collagen content at all tissue depths and superficial collagen fibril orientation. However, these structure-function relationships are suggested to be highly site-specific. Copyright © 2016 Elsevier Ltd. All rights reserved.

Chorusing, synchrony, and the evolutionary functions of rhythm.

PubMed

Ravignani, Andrea; Bowling, Daniel L; Fitch, W Tecumseh

2014-01-01

A central goal of biomusicology is to understand the biological basis of human musicality. One approach to this problem has been to compare core components of human musicality (relative pitch perception, entrainment, etc.) with similar capacities in other animal species. Here we extend and clarify this comparative approach with respect to rhythm. First, whereas most comparisons between human music and animal acoustic behavior have focused on spectral properties (melody and harmony), we argue for the central importance of temporal properties, and propose that this domain is ripe for further comparative research. Second, whereas most rhythm research in non-human animals has examined animal timing in isolation, we consider how chorusing dynamics can shape individual timing, as in human music and dance, arguing that group behavior is key to understanding the adaptive functions of rhythm. To illustrate the interdependence between individual and chorusing dynamics, we present a computational model of chorusing agents relating individual call timing with synchronous group behavior. Third, we distinguish and clarify mechanistic and functional explanations of rhythmic phenomena, often conflated in the literature, arguing that this distinction is key for understanding the evolution of musicality. Fourth, we expand biomusicological discussions beyond the species typically considered, providing an overview of chorusing and rhythmic behavior across a broad range of taxa (orthopterans, fireflies, frogs, birds, and primates). Finally, we propose an "Evolving Signal Timing" hypothesis, suggesting that similarities between timing abilities in biological species will be based on comparable chorusing behaviors. We conclude that the comparative study of chorusing species can provide important insights into the adaptive function(s) of rhythmic behavior in our "proto-musical" primate ancestors, and thus inform our understanding of the biology and evolution of rhythm in human music and language.

Chorusing, synchrony, and the evolutionary functions of rhythm

PubMed Central

Ravignani, Andrea; Bowling, Daniel L.; Fitch, W. Tecumseh

2014-01-01

A central goal of biomusicology is to understand the biological basis of human musicality. One approach to this problem has been to compare core components of human musicality (relative pitch perception, entrainment, etc.) with similar capacities in other animal species. Here we extend and clarify this comparative approach with respect to rhythm. First, whereas most comparisons between human music and animal acoustic behavior have focused on spectral properties (melody and harmony), we argue for the central importance of temporal properties, and propose that this domain is ripe for further comparative research. Second, whereas most rhythm research in non-human animals has examined animal timing in isolation, we consider how chorusing dynamics can shape individual timing, as in human music and dance, arguing that group behavior is key to understanding the adaptive functions of rhythm. To illustrate the interdependence between individual and chorusing dynamics, we present a computational model of chorusing agents relating individual call timing with synchronous group behavior. Third, we distinguish and clarify mechanistic and functional explanations of rhythmic phenomena, often conflated in the literature, arguing that this distinction is key for understanding the evolution of musicality. Fourth, we expand biomusicological discussions beyond the species typically considered, providing an overview of chorusing and rhythmic behavior across a broad range of taxa (orthopterans, fireflies, frogs, birds, and primates). Finally, we propose an “Evolving Signal Timing” hypothesis, suggesting that similarities between timing abilities in biological species will be based on comparable chorusing behaviors. We conclude that the comparative study of chorusing species can provide important insights into the adaptive function(s) of rhythmic behavior in our “proto-musical” primate ancestors, and thus inform our understanding of the biology and evolution of rhythm in human music and language. PMID:25346705

Measuring Impatience in Intertemporal Choice

PubMed Central

2016-01-01

In general terms, decreasing impatience means decreasing discount rates. This property has been usually referred to as hyperbolic discounting, although there are other discount functions which also exhibit decreasing discount rates. This paper focuses on the measurement of the impatience associated with a discount function with the aim of establishing a methodology to compare this characteristic for two different discount functions. In this way, first we define the patience associated with a discount function in an interval as its corresponding discount factor and consequently we deduce that the impatience at a given moment is the corresponding instantaneous discount rate. Second we compare the degree of impatience of discount functions belonging to the same or different families, by considering the cases in which the functions do or do not intersect. PMID:26890895

Properties of resonance wave functions.

NASA Technical Reports Server (NTRS)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Determination of the mechanical properties of SnSe, a novel layered semiconductor

NASA Astrophysics Data System (ADS)

Lamuta, Caterina; Campi, Davide; Pagnotta, Leonardo; Dasadia, Abhay; Cupolillo, Anna; Politano, Antonio

2018-05-01

Tin selenide (SnSe) is one the most promising materials for flexible electronics. However, experiments on the direct determination of its mechanical properties are still missing. By means of depth-sensing nanoindentation experiments, we directly evaluate the Young's modulus of bulk single crystals of tin selenide (25.3 GPa), as well as their hardness (0.82 GPa). Experimental results are compared with predictions by density functional theory, performed using eleven different functionals. The discrepancies between the experimental results and the thoretical predictions can be ascribed to the oxidation of the SnSe surface, detected by X-ray photoelectron spectroscopy.

Discrepancies between Skinned Single Muscle Fibres and Whole Thigh Muscle Function Characteristics in Young and Elderly Human Subjects

PubMed Central

2016-01-01

We aimed to analyse the mechanical properties of skinned single muscle fibres derived from the vastus lateralis (VL) muscle in relation to those of the whole intact thigh muscle and to compare any difference between young and older adults. Sixteen young men (29.25 ± 4.65 years), 11 older men (71.45 ± 2.94 years), 11 young women (29.64 ± 4.88 years), and 7 older women (67.29 ± 1.70 years) were recruited. In vivo analyses were performed for mechanical properties such as isokinetic performance, isometric torque, and power. Specific force and maximum shortening velocity (Vo) were measured with single muscle fibres. Sex difference showed greater impact on the functional properties of both the whole muscle (p < 0.01) and single muscle fibres than aging (p < 0.05). Sex difference, rather than aging, yielded more remarkable differences in gross mechanical properties in the single muscle fibre study in which significant differences between young men and young women were found only in the cross-sectional area and Vo (p < 0.05). Age and sex differences reflect the mechanical properties of both single muscle fibres and whole thigh muscle, with the whole muscle yielding more prominent functional properties. PMID:28070513

Influence of Chemical Extraction on Rheological Behavior, Viscoelastic Properties and Functional Characteristics of Natural Heteropolysaccharide/Protein Polymer from Durio zibethinus Seed

PubMed Central

Amid, Bahareh Tabatabaee; Mirhosseini, Hamed

2012-01-01

In recent years, the demand for a natural plant-based polymer with potential functions from plant sources has increased considerably. The main objective of the current study was to study the effect of chemical extraction conditions on the rheological and functional properties of the heteropolysaccharide/protein biopolymer from durian (Durio zibethinus) seed. The efficiency of different extraction conditions was determined by assessing the extraction yield, protein content, solubility, rheological properties and viscoelastic behavior of the natural polymer from durian seed. The present study revealed that the soaking process had a more significant (p < 0.05) effect than the decolorizing process on the rheological and functional properties of the natural polymer. The considerable changes in the rheological and functional properties of the natural polymer could be due to the significant (p < 0.05) effect of the chemical extraction variables on the protein fraction present in the molecular structure of the natural polymer from durian seed. The natural polymer from durian seed had a more elastic (or gel like) behavior compared to the viscous (liquid like) behavior at low frequency. The present study revealed that the natural heteropolysaccharide/protein polymer from durian seed had a relatively low solubility ranging from 9.1% to 36.0%. This might be due to the presence of impurities, insoluble matter and large particles present in the chemical structure of the natural polymer from durian seed. PMID:23203099

Electronic and optical properties of antiferromagnetic iron doped NiO - A first principles study

NASA Astrophysics Data System (ADS)

Petersen, John E.; Twagirayezu, Fidele; Scolfaro, Luisa M.; Borges, Pablo D.; Geerts, Wilhelmus J.

2017-05-01

Antiferromagnetic NiO is a candidate for next generation high-speed and scaled RRAM devices. Here, electronic and optical properties of antiferromagnetic NiO: Fe 25% in the rock salt structure are studied and compared to intrinsic NiO. From density of states and complex dielectric function analysis, the first optical transition is found to be at lower frequency than intrinsic NiO due to an Fe impurity level being the valence band maximum. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for Fe-doped NiO are compared to those of intrinsic NiO, and notable differences are analyzed. The electronic component of the static dielectric constant of NiO: Fe 25% is calculated to be about 2% less than that of intrinsic NiO.

FTIR spectroscopy as a tool for nano-material characterization

NASA Astrophysics Data System (ADS)

Baudot, Charles; Tan, Cher Ming; Kong, Jeng Chien

2010-11-01

Covalently grafting functional molecules to carbon nanotubes (CNTs) is an important step to leverage the excellent properties of that nano-fiber in order to exploit its potential in improving the mechanical and thermal properties of a composite material. While Fourier Transform Infra Red (FTIR) spectroscopy can display the various chemical bonding in a material, we found that the existing database in FTIR library does not cover all the bonding information present in functionalized CNTs because the bond between the grafted molecule and the CNT is new in the FTIR study. In order to extend the applicability of FTIR to nano-material, we present a theoretical method to derive FTIR spectroscopy and compare it with our experimental results. In particular, we illustrate a method for the identification of functional molecules grafted on CNTs, and we are able to confirm that the functional molecules are indeed covalently grafted on the CNTs without any alterations to its functional groups.

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2O 3

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2016-09-12

The structure–property relationships of bulk CeO 2 and Ce 2O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U) and density functional perturbation theory (DFPT+ U). Compared with conventional PBE+ U, RPBE+ U, PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxidemore » materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U.« less

Carbodiimide versus click chemistry for nanoparticle surface functionalization: a comparative study for the elaboration of multimodal superparamagnetic nanoparticles targeting αvβ3 integrins.

PubMed

Bolley, Julie; Guenin, Erwann; Lievre, Nicole; Lecouvey, Marc; Soussan, Michael; Lalatonne, Yoann; Motte, Laurence

2013-11-26

Superparamagnetic fluorescent nanoparticles targeting αvβ3 integrins were elaborated using two methodologies: carbodiimide coupling and click chemistries (CuACC and thiol-yne). The nanoparticles are first functionalized with hydroxymethylenebisphonates (HMBP) bearing carboxylic acid or alkyne functions. Then, a large number of these reactives functions were used for the covalent coupling of dyes, poly(ethylene glycol) (PEG), and cyclic RGD. Several methods were used to characterize the nanoparticle surface functionalization, and the magnetic properties of these contrast agents were studied using a 1.5 T clinical MRI. The affinity toward integrins was evidenced by solid-phase receptor-binding assay. In addition to their chemoselective natures, click reactions were shown to be far more efficient than the carbodiimide coupling. The grafting increase was shown to enhance targeting affinity to integrin without imparing MRI and fluorescent properties.

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2O 3

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

Weck, Philippe F.; Kim, Eunja

The structure–property relationships of bulk CeO 2 and Ce 2O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U) and density functional perturbation theory (DFPT+ U). Compared with conventional PBE+ U, RPBE+ U, PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxidemore » materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U.« less

Generalized self-consistent method for predicting the effective elastic properties of composites with random hybrid structures

NASA Astrophysics Data System (ADS)

Pan'kov, A. A.

1997-05-01

The feasibility of using a generalized self-consistent method for predicting the effective elastic properties of composites with random hybrid structures has been examined. Using this method, the problem is reduced to solution of simpler special averaged problems for composites with single inclusions and corresponding transition layers in the medium examined. The dimensions of the transition layers are defined by correlation radii of the composite random structure of the composite, while the heterogeneous elastic properties of the transition layers take account of the probabilities for variation of the size and configuration of the inclusions using averaged special indicator functions. Results are given for a numerical calculation of the averaged indicator functions and analysis of the effect of the micropores in the matrix-fiber interface region on the effective elastic properties of unidirectional fiberglass—epoxy using the generalized self-consistent method and compared with experimental data and reported solutions.

Transport properties of CNT/oligosilane/CNT heterojunctions

NASA Astrophysics Data System (ADS)

Yu, J.; Zhang, G. L.; Shang, Y.; Wang, K. D.; Zhang, H.; Sun, M.; Liu, B.; Zeng, T.

2013-02-01

Combining the non-equilibrium Green's function formalism with density functional theory, the transport properties of nine CNT/oligosilane/CNT heterojunctions were systematically studied. We have found that the incorporation of oligosilane linkage to the carbon nanotube mouth could significantly tune the transport properties compared with the pure oligosilane and pure CNT. The P- and B-dopings upon the oligosilane moiety could not only enhance the conductivity but also give rise to multiple negative differential resistance behavior for the CNT/oligosilane/CNT heterojunctions. The concentration of heteroatom plays an important role in the transport properties of the CNT/oligosilane/CNT heterojunctions, while the number of the oligosilane linkage exerts little effect on the conductivity. The B-doped CNT/oligosilane/CNT heterojunctions show higher conductivity than those of the P-doped ones. The p-n junction caused by B- and P-codopings exhibits a rectifying effect and the rectification ratio is up to 7.19.

Tuning the thermoelectric properties of YNiBi half-Heusler alloy

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Kumar, Pradeep

2018-04-01

A detail comparison between the results obtained for the electronic and transport properties of YNiBi half-Heusler alloy by local density approximation (LDA) and generalized gradient approximation (GGA) functionals with and without spin–orbit coupling (SOC) is presented. In the presence of SOC both functionals provide ∼30% smaller band gap. The transport coefficients computed without SOC confirm that YNiBi is a promising p-type thermoelectric material. However, with SOC at higher temperature, Seebeck coefficient was found to be negative because of the bipolar effects. Without SOC the computed power factor (PF) is found to be closer to the experimental value, while in the presence of SOC we have obtained comparatively smaller PF. No importance of SOC has been observed in the calculations of transport properties of the compound. The appropriate Ti doping in place of Y is predicted to significantly enhance the thermoelectric properties of YNiBi compound.

Topological Organization of Functional Brain Networks in Healthy Children: Differences in Relation to Age, Sex, and Intelligence

PubMed Central

Wu, Kai; Taki, Yasuyuki; Sato, Kazunori; Hashizume, Hiroshi; Sassa, Yuko; Takeuchi, Hikaru; Thyreau, Benjamin; He, Yong; Evans, Alan C.; Li, Xiaobo; Kawashima, Ryuta; Fukuda, Hiroshi

2013-01-01

Recent studies have demonstrated developmental changes of functional brain networks derived from functional connectivity using graph theoretical analysis, which has been rapidly translated to studies of brain network organization. However, little is known about sex- and IQ-related differences in the topological organization of functional brain networks during development. In this study, resting-state fMRI (rs-fMRI) was used to map the functional brain networks in 51 healthy children. We then investigated the effects of age, sex, and IQ on economic small-world properties and regional nodal properties of the functional brain networks. At a global level of whole networks, we found significant age-related increases in the small-worldness and local efficiency, significant higher values of the global efficiency in boys compared with girls, and no significant IQ-related difference. Age-related increases in the regional nodal properties were found predominately in the frontal brain regions, whereas the parietal, temporal, and occipital brain regions showed age-related decreases. Significant sex-related differences in the regional nodal properties were found in various brain regions, primarily related to the default mode, language, and vision systems. Positive correlations between IQ and the regional nodal properties were found in several brain regions related to the attention system, whereas negative correlations were found in various brain regions primarily involved in the default mode, emotion, and language systems. Together, our findings of the network topology of the functional brain networks in healthy children and its relationship with age, sex, and IQ bring new insights into the understanding of brain maturation and cognitive development during childhood and adolescence. PMID:23390528

Topological organization of functional brain networks in healthy children: differences in relation to age, sex, and intelligence.

PubMed

Wu, Kai; Taki, Yasuyuki; Sato, Kazunori; Hashizume, Hiroshi; Sassa, Yuko; Takeuchi, Hikaru; Thyreau, Benjamin; He, Yong; Evans, Alan C; Li, Xiaobo; Kawashima, Ryuta; Fukuda, Hiroshi

2013-01-01

Recent studies have demonstrated developmental changes of functional brain networks derived from functional connectivity using graph theoretical analysis, which has been rapidly translated to studies of brain network organization. However, little is known about sex- and IQ-related differences in the topological organization of functional brain networks during development. In this study, resting-state fMRI (rs-fMRI) was used to map the functional brain networks in 51 healthy children. We then investigated the effects of age, sex, and IQ on economic small-world properties and regional nodal properties of the functional brain networks. At a global level of whole networks, we found significant age-related increases in the small-worldness and local efficiency, significant higher values of the global efficiency in boys compared with girls, and no significant IQ-related difference. Age-related increases in the regional nodal properties were found predominately in the frontal brain regions, whereas the parietal, temporal, and occipital brain regions showed age-related decreases. Significant sex-related differences in the regional nodal properties were found in various brain regions, primarily related to the default mode, language, and vision systems. Positive correlations between IQ and the regional nodal properties were found in several brain regions related to the attention system, whereas negative correlations were found in various brain regions primarily involved in the default mode, emotion, and language systems. Together, our findings of the network topology of the functional brain networks in healthy children and its relationship with age, sex, and IQ bring new insights into the understanding of brain maturation and cognitive development during childhood and adolescence.

Engineering thermoplastics for additive manufacturing: a critical perspective with experimental evidence to support functional applications.

PubMed

Cicala, Gianluca; Latteri, Alberta; Del Curto, Barbara; Lo Russo, Alessio; Recca, Giuseppe; Farè, Silvia

2017-01-28

Among additive manufacturing techniques, the filament-based technique involves what is referred to as fused deposition modeling (FDM). FDM materials are currently limited to a selected number of polymers. The present study focused on investigating the potential of using high-end engineering polymers in FDM. In addition, a critical review of the materials available on the market compared with those studied here was completed. Different engineering thermoplastics, ranging from industrial grade polycarbonates to novel polyetheretherketones (PEEKs), were processed by FDM. Prior to this, for innovative filaments based on PEEK, extrusion processing was carried out. Mechanical properties (i.e., tensile and flexural) were investigated for each extruded material. An industrial-type FDM machine (Stratasys Fortus® 400 mc) was used to fully characterize the effect of printing parameters on the mechanical properties of polycarbonate. The obtained properties were compared with samples obtained by injection molding. Finally, FDM samples made of PEEK were also characterized and compared with those obtained by injection molding. The effect of raster to raster air gap and raster angle on tensile and flexural properties of printed PC was evidenced; the potential of PEEK filaments, as novel FDM material, was highlighted in comparison to state of the art materials. Comparison with injection molded parts allowed to better understand FDM potential for functional applications. The study discussed pros and cons of the different materials. Finally, the development of novel PEEK filaments achieved important results offering a novel solution to the market when high mechanical and thermal properties are required.

Tumor Associated Mesenchymal Stromal Cells Show Higher Immunosuppressive and Angiogenic Properties Compared to Adipose Derived MSCs.

PubMed

Langroudi, Ladan; Hassan, Zuhair Muhammad; Soleimani, Masoud; Hashemi, Seyed Mahmoud

2015-12-01

Differentiation, migratory properties and availability of Mesenchymal Stromal Cells (MSC) have become an important part of biomedical research. However, the functional heterogeneity of cells derived from different tissues has hampered providing definitive phenotypic markers for these cells. To characterize and compare the phenotype and cytokines of adipose derived MSCs (AD-MSCs) and tumoral-MSCs (T-MSCs) isolated from mammary tumors of BALB/c mice. Immunophenotyping and in vitro differentiation tests were used for MSC characterization. Cytokine and enzyme profiles were assessed using ELISA and Real-time PCR, respectively. T-MSCs expressed significantly higher levels of HLA-DR (p=0.04). Higher levels of PGE2 and COX-2 enzyme were also observed in T-MSCs (p=0.07 and p=0.00, respectively). Additionally, T-MSCs expressed higher levels of iNOS and MMP9 (p=0.01 and p=0.01, respectively). T-MSCs were also able to induce higher levels of proliferation and migration of HUVEC endothelial cells in wound scratch assay compared to AD-MSCs (p=0.015). Functional differences showed by the surface markers of MSCs, cytokine and enzyme production indicate the effect of different microenvironments on MSCs phenotype and function.

Functional and physiological properties of total, soluble, and insoluble dietary fibres derived from defatted rice bran.

PubMed

Daou, Cheickna; Zhang, Hui

2014-12-01

Enzymatic- gravimetric method was used to obtain three fractions of dietary from defatted rice bran. The functional and physiological properties such as viscosity, cation exchange capacity (CEC), and glucose dialysis retardation index (GDRI), cholesterol and bile salt adsorption capacity of the resultant fractions were evaluated. Insoluble dietary fibre (IDF) and soluble dietary fibre (SDF) when compared showed that SDF exhibited significantly (p < 0.05) higher viscosity (2.35 mPa.s), greater GDRI value (17.65 %) at 60 min and significantly lowered concentration of cholesterol at pH 7 (29.90 %, p < 0.05). However IDF showed the highest CEC and its adsorption capacity of bile salt was higher than SDF (18.20 % vs. 13.76 %; p < 0.05), while CEC and cholesterol absorption capacity of TDF were similar to SDF. These properties indicate that rice bran soluble, insoluble and total fibres are functional ingredients which can be added to various food products and dietetic, low-calorie high-fiber foods to enhance their nutraceutical properties and health benefits.

A primer of statistical methods for correlating parameters and properties of electrospun poly(L-lactide) scaffolds for tissue engineering--PART 1: design of experiments.

PubMed

Seyedmahmoud, Rasoul; Rainer, Alberto; Mozetic, Pamela; Maria Giannitelli, Sara; Trombetta, Marcella; Traversa, Enrico; Licoccia, Silvia; Rinaldi, Antonio

2015-01-01

Tissue engineering scaffolds produced by electrospinning are of enormous interest, but still lack a true understanding about the fundamental connection between the outstanding functional properties, the architecture, the mechanical properties, and the process parameters. Fragmentary results from several parametric studies only render some partial insights that are hard to compare and generally miss the role of parameters interactions. To bridge this gap, this article (Part-1 of 2) features a case study on poly-L-lactide scaffolds to demonstrate how statistical methods such as design of experiments can quantitatively identify the correlations existing between key scaffold properties and control parameters, in a systematic, consistent, and comprehensive manner disentangling main effects from interactions. The morphological properties (i.e., fiber distribution and porosity) and mechanical properties (Young's modulus) are "charted" as a function of molecular weight (MW) and other electrospinning process parameters (the Xs), considering the single effect as well as interactions between Xs. For the first time, the major role of the MW emerges clearly in controlling all scaffold properties. The correlation between mechanical and morphological properties is also addressed. © 2014 Wiley Periodicals, Inc.

Properties of nuclei in the nobelium region studied within the covariant, Skyrme, and Gogny energy density functionals

DOE PAGES

Dobaczewski, J.; Afanasjev, A. V.; Bender, M.; ...

2015-07-29

In this study, we calculate properties of the ground and excited states of nuclei in the nobelium region for proton and neutron numbers of 92 ≤ Z ≤ 104 and 144 ≤ N ≤ 156, respectively. We use three different energy-density-functional (EDF) approaches, based on covariant, Skyrme, and Gogny functionals, each with two different parameter sets. A comparative analysis of the results obtained for quasiparticle spectra, odd–even and two-particle mass staggering, and moments of inertia allows us to identify single-particle and shell effects that are characteristic to these different models and to illustrate possible systematic uncertainties related to using themore » EDF modelling.« less

Electrokinetic properties of polymer colloids

NASA Technical Reports Server (NTRS)

Micale, F. J.; Fuenmayor, D. Y.

1986-01-01

The surface of polymer colloids, especially polystyrene latexes, were modified for the purpose of controlling the electrokinetic properties of the resulting colloids. Achievement required a knowledge of electrical double layer charging mechanism, as a function of the electrolyte conditions, at the polymer/water interface. The experimental approach is to control the recipe formulation in the emulsion polymerization process so as to systematically vary the strong acid group concentration on the surface of the polymer particles. The electrophoretic mobility of these model particles will then be measured as a function of surface group concentration and as a function of electrolyte concentration and type. An effort was also made to evaluate the electrophoretic mobility of polystyrene latexes made in space and to compare the results with latexes made on the ground.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

First principle investigation of structural and optical properties of cubic titanium dioxide

NASA Astrophysics Data System (ADS)

Dash, Debashish; Chaudhury, Saurabh; Tripathy, Susanta K.

2018-05-01

This paper presents an analysis of structural and optical properties of cubic titanium dioxide (TiO2) using Orthogonalzed Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). The structural property, specially the lattice constant `a' and the optical properties such as refractive index, extinction coefficient, and reflectivity are investigated and discussed in the energy range of 0-16 eV. Further, the results have compared with previous theoretical as well as with experimental results. It was found that DFT based simulation results are approximation to experimental results.

Diabetes Alters Mechanical Properties and Collagen Fiber Re-Alignment in Multiple Mouse Tendons

PubMed Central

Connizzo, Brianne K.; Bhatt, Pankti R.; Liechty, Kenneth W.; Soslowsky, Louis J.

2014-01-01

Tendons function to transfer load from muscle to bone through their complex composition and hierarchical structure, consisting mainly of type I collagen. Recent evidence suggests that type II diabetes may cause alterations in collagen structure, such as irregular fibril morphology and density, which could play a role in the mechanical function of tendons. Using the db/db mouse model of type II diabetes, the diabetic skin was found to have impaired biomechanical properties when compared to the non-diabetic group. The purpose of this study was to assess the effect of diabetes on biomechanics, collagen fiber re-alignment, and biochemistry in three functionally different tendons (Achilles, supraspinatus, patellar) using the db/db mouse model. Results showed that cross-sectional area and stiffness, but not modulus, were significantly reduced in all three tendons. However, the tendon response to load (transition strain, collagen fiber re-alignment) occurred earlier in the mechanical test, contrary to expectations. In addition, the patellar tendon had an altered response to diabetes when compared to the other two tendons, with no changes in fiber realignment and decreased collagen content at the midsubstance of the tendon. Overall, type II diabetes alters tendon mechanical properties and the dynamic response to load. PMID:24833253

Synthesis, characterization, crystal structure and quantum chemical investigations of three novel coumarin-benzenesulfonohydrazide derivatives

NASA Astrophysics Data System (ADS)

Chethan Prathap, K. N.; Lokanath, N. K.

2018-04-01

Coumarin derivatives are an important class of heterocyclic compounds due to their physical and biological properties. Coumarin derivatives have been identified with many significant electro-optical properties and biological activities. Three novel coumarin derivatives containing benzene sulfonohydrazide group were synthesized by condensation reaction. The synthesized compounds were characterized by various spectroscopic techniques (Mass, 1H/13C NMR and FTIR). Thermal and optical properties were investigated by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and UV-Vis spectroscopic studies. Finally their structures were confirmed by single crystal X-ray diffraction (XRD) studies. The three compounds exhibit diverse intermolecular interactions, as observed by the crystal packing and Hirshfeld surface analysis. Further, their structures were optimized by density functional theory (DFT) calculations using B3LYP hybrid functionals with 6-311G+(d,p) level basis set. The Mulliken charge, molecular electrostatic potential (MEP), frontier molecular orbitals (HOMO-LUMO) were investigated. The experimentally determined parameters were compared with those calculated theoretically and they complement each other with a very good correlation. The transitions among the molecular orbitals were investigated using time-dependent density functional theory (TD-DFT) and the electronic absorption spectra obtained showed very good agreement with the experimentally measured UV-Vis spectra. Furthermore, non-linear optical (NLO) properties were investigated by calculating polarizabilities and hyperpolarizabilities. All three compounds exhibit significantly high hyperpolarizabilities compared to the reference material urea, which makes them potential candidates for NLO applications.

Ferulic Acid Orchestrates Anti-Oxidative Properties of Danggui Buxue Tang, an Ancient Herbal Decoction: Elucidation by Chemical Knock-Out Approach

PubMed Central

Gong, Amy G. W.; Huang, Vincent Y.; Wang, Huai Y.; Lin, Huang Q.; Dong, Tina T. X.; Tsim, Karl W. K.

2016-01-01

Ferulic acid, a phenolic acid derived mainly from a Chinese herb Angelica Sinensis Radix (ASR), was reported to reduce the formation of free radicals. Danggui Buxue Tang (DBT), a herbal decoction composing of Astragali Radix (AR) and ASR, has been utilized for more than 800 years in China having known anti-oxidative property. Ferulic acid is a major active ingredient in DBT; however, the role of ferulic acid within the herbal mixture has not been resolved. In order to elucidate the function of ferulic acid within this herbal decoction, a ferulic acid-depleted herbal decoction was created and named as DBTΔfa. The anti-oxidative properties of chemically modified DBT decoction were systemically compared in cultured H9C2 rat cardiomyoblast cell line. The application of DBT and DBTΔfa into the cultures showed functions in (i) decreasing the reactive oxygen species (ROS) formation, detected by laser confocal; (ii) increasing of the activation of Akt; (iii) increasing the transcriptional activity of anti-oxidant response element (ARE); and (iv) increasing the expressions of anti-oxidant enzymes, i.e. NQO1 and GCLM. In all scenario, the aforementioned anti-oxidative properties of DBTΔfa in H9C2 cells were significantly reduced, as compared to authentic DBT. Thus, ferulic acid could be an indispensable chemical in DBT to orchestrate multi-components of DBT as to achieve maximal anti-oxidative functions. PMID:27824860

Ferulic Acid Orchestrates Anti-Oxidative Properties of Danggui Buxue Tang, an Ancient Herbal Decoction: Elucidation by Chemical Knock-Out Approach.

PubMed

Gong, Amy G W; Huang, Vincent Y; Wang, Huai Y; Lin, Huang Q; Dong, Tina T X; Tsim, Karl W K

2016-01-01

Ferulic acid, a phenolic acid derived mainly from a Chinese herb Angelica Sinensis Radix (ASR), was reported to reduce the formation of free radicals. Danggui Buxue Tang (DBT), a herbal decoction composing of Astragali Radix (AR) and ASR, has been utilized for more than 800 years in China having known anti-oxidative property. Ferulic acid is a major active ingredient in DBT; however, the role of ferulic acid within the herbal mixture has not been resolved. In order to elucidate the function of ferulic acid within this herbal decoction, a ferulic acid-depleted herbal decoction was created and named as DBTΔfa. The anti-oxidative properties of chemically modified DBT decoction were systemically compared in cultured H9C2 rat cardiomyoblast cell line. The application of DBT and DBTΔfa into the cultures showed functions in (i) decreasing the reactive oxygen species (ROS) formation, detected by laser confocal; (ii) increasing of the activation of Akt; (iii) increasing the transcriptional activity of anti-oxidant response element (ARE); and (iv) increasing the expressions of anti-oxidant enzymes, i.e. NQO1 and GCLM. In all scenario, the aforementioned anti-oxidative properties of DBTΔfa in H9C2 cells were significantly reduced, as compared to authentic DBT. Thus, ferulic acid could be an indispensable chemical in DBT to orchestrate multi-components of DBT as to achieve maximal anti-oxidative functions.

LASER BIOLOGY AND MEDICINE: Recording of lymph flow dynamics in microvessels using correlation properties of scattered coherent radiation

NASA Astrophysics Data System (ADS)

Fedosov, I. V.; Tuchin, Valerii V.; Galanzha, E. I.; Solov'eva, A. V.; Stepanova, T. V.

2002-11-01

The direction-sensitive method of microflow velocity measurements based on the space — time correlation properties of the dynamic speckle field is described and used for in vivo monitoring of lymph flow in the vessels of rat mesentery. The results of measurements are compared with the data obtained from functional video microscopy of the microvessel region.

Scaling of muscle architecture and fiber types in the rat hindlimb.

PubMed

Eng, Carolyn M; Smallwood, Laura H; Rainiero, Maria Pia; Lahey, Michele; Ward, Samuel R; Lieber, Richard L

2008-07-01

The functional capacity of a muscle is determined by its architecture and metabolic properties. Although extensive analyses of muscle architecture and fiber type have been completed in a large number of muscles in numerous species, there have been few studies that have looked at the interrelationship of these functional parameters among muscles of a single species. Nor have the architectural properties of individual muscles been compared across species to understand scaling. This study examined muscle architecture and fiber type in the rat (Rattus norvegicus) hindlimb to examine each muscle's functional specialization. Discriminant analysis demonstrated that architectural properties are a greater predictor of muscle function (as defined by primary joint action and anti-gravity or non anti-gravity role) than fiber type. Architectural properties were not strictly aligned with fiber type, but when muscles were grouped according to anti-gravity versus non-anti-gravity function there was evidence of functional specialization. Specifically, anti-gravity muscles had a larger percentage of slow fiber type and increased muscle physiological cross-sectional area. Incongruities between a muscle's architecture and fiber type may reflect the variability of functional requirements on single muscles, especially those that cross multiple joints. Additionally, discriminant analysis and scaling of architectural variables in the hindlimb across several mammalian species was used to explore whether any functional patterns could be elucidated within single muscles or across muscle groups. Several muscles deviated from previously described muscle architecture scaling rules and there was large variability within functional groups in how muscles should be scaled with body size. This implies that functional demands placed on muscles across species should be examined on the single muscle level.

Imaging Freeform Optical Systems Designed with NURBS Surfaces

DTIC Science & Technology

2015-12-01

over the image plane compared with the equivalent conventional rotational aspheric design, and 2.5 times higher resolution compared with a tenth order...properties including the ability to perfectly represent plane and quadric surfaces, with mathematical details covered by Piegl and Tiller8. Compare this...with Gaussian basis functions, where it is challenging to provide smooth plane and quadric surfaces9. 2 Fast Accurate NURBS Optimization (FANO

Versatile types of polysaccharide-based supramolecular polycation/pDNA nanoplexes for gene delivery

NASA Astrophysics Data System (ADS)

Hu, Yang; Zhao, Nana; Yu, Bingran; Liu, Fusheng; Xu, Fu-Jian

2014-06-01

Different polysaccharide-based supramolecular polycations were readily synthesized by assembling multiple β-cyclodextrin-cored star polycations with an adamantane-functionalized dextran via host-guest interaction in the absence or presence of bioreducible linkages. Compared with nanoplexes of the starting star polycation and pDNA, the supramolecular polycation/pDNA nanoplexes exhibited similarly low cytotoxicity, improved cellular internalization and significantly higher gene transfection efficiencies. The incorporation of disulfide linkages imparted the supramolecular polycation/pDNA nanoplexes with the advantage of intracellular bioreducibility, resulting in better gene delivery properties. In addition, the antitumor properties of supramolecular polycation/pDNA nanoplexes were also investigated using a suicide gene therapy system. The present study demonstrates that the proper assembly of cyclodextrin-cored polycations with adamantane-functionalized polysaccharides is an effective strategy for the production of new nanoplex delivery systems.Different polysaccharide-based supramolecular polycations were readily synthesized by assembling multiple β-cyclodextrin-cored star polycations with an adamantane-functionalized dextran via host-guest interaction in the absence or presence of bioreducible linkages. Compared with nanoplexes of the starting star polycation and pDNA, the supramolecular polycation/pDNA nanoplexes exhibited similarly low cytotoxicity, improved cellular internalization and significantly higher gene transfection efficiencies. The incorporation of disulfide linkages imparted the supramolecular polycation/pDNA nanoplexes with the advantage of intracellular bioreducibility, resulting in better gene delivery properties. In addition, the antitumor properties of supramolecular polycation/pDNA nanoplexes were also investigated using a suicide gene therapy system. The present study demonstrates that the proper assembly of cyclodextrin-cored polycations with adamantane-functionalized polysaccharides is an effective strategy for the production of new nanoplex delivery systems. Electronic supplementary information (ESI) available: 1H NMR assay and synthetic route of Dex-Ad and Dex-SS-Ad. See DOI: 10.1039/c4nr01590h

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

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

Antolin, J.; Instituto Carlos I de Fisica Teorica y Computacional, Universidad de Granada, ES-18071 Granada; Bouvrie, P. A.

An alternative one-parameter measure of divergence is proposed, quantifying the discrepancy among general probability densities. Its main mathematical properties include (i) comparison among an arbitrary number of functions, (ii) the possibility of assigning different weights to each function according to its relevance on the comparative procedure, and (iii) ability to modify the relative contribution of different regions within the domain. Applications to the study of atomic density functions, in both conjugated spaces, show the versatility and universality of this divergence.

A classical density-functional theory for describing water interfaces.

PubMed

Hughes, Jessica; Krebs, Eric J; Roundy, David

2013-01-14

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Selective Laser Melting: a regular unit cell approach for the manufacture of porous, titanium, bone in-growth constructs, suitable for orthopedic applications.

PubMed

Mullen, Lewis; Stamp, Robin C; Brooks, Wesley K; Jones, Eric; Sutcliffe, Christopher J

2009-05-01

In this study, a novel porous titanium structure for the purpose of bone in-growth has been designed, manufactured and evaluated. The structure was produced by Selective Laser Melting (SLM); a rapid manufacturing process capable of producing highly intricate, functionally graded parts. The technique described utilizes an approach based on a defined regular unit cell to design and produce structures with a large range of both physical and mechanical properties. These properties can be tailored to suit specific requirements; in particular, functionally graded structures with bone in-growth surfaces exhibiting properties comparable to those of human bone have been manufactured. The structures were manufactured and characterized by unit cell size, strand diameter, porosity, and compression strength. They exhibited a porosity (10-95%) dependant compression strength (0.5-350 Mpa) comparable to the typical naturally occurring range. It is also demonstrated that optimized structures have been produced that possesses ideal qualities for bone in-growth applications and that these structures can be applied in the production of orthopedic devices. (c) 2008 Wiley Periodicals, Inc.

webPIPSA: a web server for the comparison of protein interaction properties

PubMed Central

Richter, Stefan; Wenzel, Anne; Stein, Matthias; Gabdoulline, Razif R.; Wade, Rebecca C.

2008-01-01

Protein molecular interaction fields are key determinants of protein functionality. PIPSA (Protein Interaction Property Similarity Analysis) is a procedure to compare and analyze protein molecular interaction fields, such as the electrostatic potential. PIPSA may assist in protein functional assignment, classification of proteins, the comparison of binding properties and the estimation of enzyme kinetic parameters. webPIPSA is a web server that enables the use of PIPSA to compare and analyze protein electrostatic potentials. While PIPSA can be run with downloadable software (see http://projects.eml.org/mcm/software/pipsa), webPIPSA extends and simplifies a PIPSA run. This allows non-expert users to perform PIPSA for their protein datasets. With input protein coordinates, the superposition of protein structures, as well as the computation and analysis of electrostatic potentials, is automated. The results are provided as electrostatic similarity matrices from an all-pairwise comparison of the proteins which can be subjected to clustering and visualized as epograms (tree-like diagrams showing electrostatic potential differences) or heat maps. webPIPSA is freely available at: http://pipsa.eml.org. PMID:18420653

A Comparative thermophysiological study in sport bras for running

NASA Astrophysics Data System (ADS)

Carneiro, L. P.; Miranda, T. M. R.; Catarino, A.

2017-10-01

Comfort in clothing is essential for user’s performance and is considered as a quality factor when choosing a particular piece of garment. Sportswear’s need include comfort and functionality, meaning that the thermo-physiological properties are of extreme importance. The aim of this work consists in comparing six different models of sports bra used specifically for running, taking into consideration the aspects of the thermo-physiological properties, air permeability, moisture behaviour, and friction. This paper is part of an ongoing research aiming to establish a comprehension about function and comfort characteristics for sport bras and propose a new bra with improved characteristics both in ergonomics design as well as in comfort performance. The thermal characterization of different regions on each bra were tested using Alambeta apparatus, Textest FX 3300 for air permeability and Frictorq for friction. Evaporation tests were also carried out in different regions on each bra at 37ºC corresponding to internal temperature of the human body. The results show that raw material, structures and construction can have influence in the properties studied.

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Excitability properties of motor axons in adults with cerebral palsy

PubMed Central

Klein, Cliff S.; Zhou, Ping; Marciniak, Christina

2015-01-01

Cerebral palsy (CP) is a permanent disorder caused by a lesion to the developing brain that significantly impairs motor function. The neurophysiological mechanisms underlying motor impairment are not well understood. Specifically, few have addressed whether motoneuron or peripheral axon properties are altered in CP, even though disruption of descending inputs to the spinal cord may cause them to change. In the present study, we have compared nerve excitability properties in seven adults with CP and fourteen healthy controls using threshold tracking techniques by stimulating the median nerve at the wrist and recording the compound muscle action potential over the abductor pollicis brevis. The excitability properties in the CP subjects were found to be abnormal. Early and late depolarizing and hyperpolarizing threshold electrotonus was significantly larger (i.e., fanning out), and resting current–threshold (I/V) slope was smaller, in CP compared to control. In addition resting threshold and rheobase tended to be larger in CP. According to a modeling analysis of the data, an increase in leakage current under or through the myelin sheath, i.e., the Barrett–Barrett conductance, combined with a slight hyperpolarization of the resting membrane potential, best explained the group differences in excitability properties. There was a trend for those with greater impairment in gross motor function to have more abnormal axon properties. The findings indicate plasticity of motor axon properties far removed from the site of the lesion. We suspect that this plasticity is caused by disruption of descending inputs to the motoneurons at an early age around the time of their injury. PMID:26089791

When Density Functional Approximations Meet Iron Oxides.

PubMed

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

2016-10-11

Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals

NASA Astrophysics Data System (ADS)

Sansone, Giuseppe; Ferretti, Andrea; Maschio, Lorenzo

2017-09-01

Within the semiclassical Boltzmann transport theory in the constant relaxation-time approximation, we perform an ab initio study of the transport properties of selected systems, including crystalline solids and nanostructures. A local (Gaussian) basis set is adopted and exploited to analytically evaluate band velocities as well as to access full and range-separated hybrid functionals (such as B3LYP, PBE0, or HSE06) at a moderate computational cost. As a consequence of the analytical derivative, our approach is computationally efficient and does not suffer from problems related to band crossings. We investigate and compare the performance of a variety of hybrid functionals in evaluating Boltzmann conductivity. Demonstrative examples include silicon and aluminum bulk crystals as well as two thermoelectric materials (CoSb3, Bi2Te3). We observe that hybrid functionals other than providing more realistic bandgaps—as expected—lead to larger bandwidths and hence allow for a better estimate of transport properties, also in metallic systems. As a nanostructure prototype, we also investigate conductivity in boron-nitride (BN) substituted graphene, in which nanoribbons (nanoroads) alternate with BN ones.

A chondroitinase-ABC and TGF-β1 treatment regimen for enhancing the mechanical properties of tissue-engineered fibrocartilage.

PubMed

MacBarb, Regina F; Makris, Eleftherios A; Hu, Jerry C; Athanasiou, Kyriacos A

2013-01-01

The development of functionally equivalent fibrocartilage remains elusive despite efforts to engineer tissues such as knee meniscus, intervertebral disc and temporomandibular joint disc. Attempts to engineer these structures often fail to create tissues with mechanical properties on a par with native tissue, resulting in constructs unsuitable for clinical applications. The objective of this study was to engineer a spectrum of biomimetic fibrocartilages representative of the distinct functional properties found in native tissues. Using the self-assembly process, different co-cultures of meniscus cells and articular chondrocytes were seeded into agarose wells and treated with the catabolic agent chondroitinase-ABC (C-ABC) and the anabolic agent transforming growth factor-β1 (TGF-β1) via a two-factor (cell ratio and bioactive treatment), full factorial study design. Application of both C-ABC and TGF-β1 resulted in a beneficial or positive increase in the collagen content of treated constructs compared to controls. Significant increases in both the collagen density and fiber diameter were also seen with this treatment, increasing these values by 32 and 15%, respectively, over control values. Mechanical testing found the combined bioactive treatment to synergistically increase the Young's modulus and ultimate tensile strength of the engineered fibrocartilages compared to controls, with values reaching the lower spectrum of those found in native tissues. Together, these data demonstrate that C-ABC and TGF-β1 interact to develop a denser collagen matrix better able to withstand tensile loading. This study highlights a way to optimize the tensile properties of engineered fibrocartilage using a biochemical and a biophysical agent together to create distinct fibrocartilages with functional properties mimicking those of native tissue. Copyright © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

A chondroitinase-ABC and TGF-β1 treatment regimen for enhancing the mechanical properties of tissue engineered fibrocartilage

PubMed Central

MacBarb, Regina F.; Makris, Eleftherios A.; Hu, Jerry C.; Athanasiou, Kyriacos A.

2012-01-01

The development of functionally equivalent fibrocartilage remains elusive despite efforts to engineer tissues such as the knee menisci, intervertebral disc, and TMJ disc. Attempts to engineer these structures often fail to create tissues with mechanical properties on par with native tissue, resulting in constructs unsuitable for clinical applications. The objective of this study was to engineer a spectrum of biomimetic fibrocartilages representative of the distinct functional properties found in native tissues. Using the self-assembly process, different co-cultures of meniscus cells (MCs) and articular chondrocytes (ACs) were seeded into agarose wells and treated with the catabolic agent chondroitinase-ABC (C-ABC) and the anabolic agent transforming growth factor-β1 (TGF-β1) via a two-factor (cell ratio and bioactive treatment), full factorial study design. Application of both C-ABC and TGF-β1 resulted in a beneficial or positive increase in the collagen content of treated constructs compared to controls. Significant increases in both the collagen density and fiber diameter were also seen with this treatment, increasing these values 32% and 15%, respectively, over control values. Mechanical testing found the combined bioactive treatment to synergistically increase the Young’s modulus and ultimate tensile strength of the engineered fibrocartilages compared to controls, with values reaching the lower spectrum of those found in native tissues. Together, these data demonstrate that C-ABC and TGF-β1 interact to develop a denser collagen matrix better able to withstand tensile loading. This study highlights a way to optimize the tensile properties of engineered fibrocartilage using a biochemical and biophysical agent together to create distinct fibrocartilages with functional properties mimicking those of native tissue. PMID:23041782

Enzymatic processing of pigmented and non pigmented rice bran on changes in oryzanol, polyphenols and antioxidant activity.

PubMed

Prabhu, Ashish A; Jayadeep, A

2015-10-01

Bran from different rice varieties is a treasure of nutrients and nutraceuticals, and its use is limited due to the poor sensory and functional properties. Application of enzymes can alter the functional and phytochemical properties. So the effect of endo-xylanase, cellulase and their combination on microstructural, nutraceutical and antioxidant properties of pigmented (Jyothi) and non-pigmented (IR64) rice bran were investigated. Scanning electron micrograph revealed micro structural changes in fibre structures on processing. All the enzymatic processing methods resulted in an increase in the content of oryzanol, soluble, bound and total polyphenols, flavonoid and tannin. It also showed an increase in the bioactivity with respect to free radical scavenging activity and total antioxidant activity. However, extent of the increase in bio-actives varied with the type of bran and enzyme application method. Endo-xylanase showed higher percentage difference compared to controls of Jyothi and IR64 bran extracts respectively in the content of the bound (10 & 19 %) and total (20 & 14 %) polyphenols. Combination of both the enzymes resulted in higher percentage increase of bioactive components and properties. It resulted in greater percentage difference compared to controls of Jyothi and IR64 extracts respectively in the content of soluble (58 & 17 %) and total (21 & 14 %) polyphenols, flavonoids (12 & 38 %), γ-oryzanol (10 & 12 %), free radical scavenging activity (64 & 30 %) and total antioxidant activity (82 & 136 %). It may be concluded that enzymatic bio-processing of bran with cellulose and hemicellulose degrading enzymes can improve its nutraceutical properties, and it may be used for development of functional foods.

Brain parcellation choice affects disease-related topology differences increasingly from global to local network levels.

PubMed

Lord, Anton; Ehrlich, Stefan; Borchardt, Viola; Geisler, Daniel; Seidel, Maria; Huber, Stefanie; Murr, Julia; Walter, Martin

2016-03-30

Network-based analyses of deviant brain function have become extremely popular in psychiatric neuroimaging. Underpinning brain network analyses is the selection of appropriate regions of interest (ROIs). Although ROI selection is fundamental in network analysis, its impact on detecting disease effects remains unclear. We investigated the impact of parcellation choice when comparing results from different studies. We investigated the effects of anatomical (AAL) and literature-based (Dosenbach) parcellation schemes on comparability of group differences in 35 female patients with anorexia nervosa and 35 age- and sex-matched healthy controls. Global and local network properties, including network-based statistics (NBS), were assessed on resting state functional magnetic resonance imaging data obtained at 3T. Parcellation schemes were comparably consistent on global network properties, while NBS and local metrics differed in location, but not metric type. Location of local metric alterations varied for AAL (parietal and cingulate cortices) versus Dosenbach (insula, thalamus) parcellation approaches. However, consistency was observed for the occipital cortex. Patient-specific global network properties can be robustly observed using different parcellation schemes, while graph metrics characterizing impairments of individual nodes vary considerably. Therefore, the impact of parcellation choice on specific group differences varies depending on the level of network organization. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Functional properties of myoglobins from five whale species with different diving capacities.

PubMed

Helbo, Signe; Fago, Angela

2012-10-01

Whales show an exceptionally wide range of diving capabilities and many express high amounts of the O(2) carrier protein myoglobin (Mb) in their muscle tissues, which increases their aerobic diving capacity. Although previous studies have mainly focused on the muscle Mb concentration and O(2) carrying capacity as markers of diving behavior in whales, it still remains unexplored whether whale Mbs differ in their O(2) affinities and nitrite reductase and peroxidase enzymatic activities, all functions that could contribute to differences in diving capacities. In this study, we have measured the functional properties of purified Mbs from five toothed whales and two baleen whales and have examined their correlation with average dive duration. Results showed that some variation in functional properties exists among whale Mbs, with toothed whale Mbs having higher O(2) affinities and nitrite reductase activities (similar to those of horse Mb) compared with baleen whale Mbs. However, these differences did not correlate with average dive duration. Instead, a significant correlation was found between whale Mb concentration and average duration and depth of dives, and between O(2) affinity and nitrite reductase activity when including horse Mb. Despite the fact that the functional properties showed little species-specific differences in vitro, they may still contribute to enhancing diving capacity as a result of the increased muscle Mb concentration found in extreme divers. In conclusion, Mb concentration rather than specific functional reactivities may support whale diving performance.

Molecular recognition in poly(epsilon-caprolactone)-based thermoplastic elastomers.

PubMed

Wisse, Eva; Spiering, A J H; van Leeuwen, Ellen N M; Renken, Raymond A E; Dankers, Patricia Y W; Brouwer, Linda A; van Luyn, Marja J A; Harmsen, Martin C; Sommerdijk, Nico A J M; Meijer, E W

2006-12-01

The molecular recognition properties of the hydrogen bonding segments in biodegradable thermoplastic elastomers were explored, aiming at the further functionalization of these potentially interesting biomaterials. A poly(epsilon-caprolactone)-based poly(urea) 2 was synthesized and characterized in terms of mechanical properties, processibility and histocompatibility. Comparison of the data with those obtained from the structurally related poly(urethane urea) 1 revealed that the difference in hard segment structure does not significantly affect the potency for application as a biomaterial. Nevertheless, the small differences in hard block composition had a strong effect on the molecular recognition properties of the hydrogen bonding segments. High selectivity was found for poly(urea) 2 in which bisureidobutylene-functionalized azobenzene dye 3 was selectively incorporated while bisureidopentylene-functionalized azobenzene dye 4 was completely released. In contrast, the incorporation of both dyes in poly(urethane urea) 1 led in both cases to their gradual release in time. Thermal analysis of the polymers in combination with variable temperature infrared experiments indicated that the hard blocks in 1 showed a sharp melting point, whereas those in 2 showed a very broad melting trajectory. This suggests a more precise organization of the hydrogen bonding segments in the hard blocks of poly(urea) 2 compared to poly(urethane urea) 1 and explains the results from the molecular recognition experiments. Preliminary results revealed that a bisureidobutylene-functionalized GRGDS peptide showed more supramolecular interaction with the PCL-based poly(urea), containing the bisureidobutylene recognition unit, as compared to HMW PCL, lacking this recognition unit.

Examining the Screen for Child Anxiety-Related Emotional Disorder-71 as an Assessment Tool for Anxiety in Children with High-Functioning Autism Spectrum Disorders

ERIC Educational Resources Information Center

van Steensel, Francisca J. A.; Deutschman, Amber A. C. G.; Bögels, Susan M.

2013-01-01

The psychometric properties of a questionnaire developed to assess symptoms of anxiety disorders (SCARED-71) were compared between two groups of children: children with high-functioning autism spectrum disorder and comorbid anxiety disorders (ASD-group; "n" = 115), and children with anxiety disorders (AD-group; "n" = 122).…

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

NASA Astrophysics Data System (ADS)

Katariya, Santosh B.; Patil, Dinesh; Rhyman, Lydia; Alswaidan, Ibrahim A.; Ramasami, Ponnadurai; Sekar, Nagaiyan

2017-12-01

The static first and second hyperpolarizability and their related properties were calculated for triphenylamine-based "push-pull" dyes using the B3LYP, CAM-B3LYP and BHHLYP functionals in conjunction with the 6-311+G(d,p) basis set. The electronic coupling for the electron transfer reaction of the dyes were calculated with the generalized Mulliken-Hush method. The results obtained were correlated with the polarizability parameter αCT , first hyperpolarizability parameter βCT, and the solvatochromic descriptor of 〈 γ〉 SD obtained by the solvatochromic method. The dyes studied show a high total first order hyperpolarizability (70-238 times) and second order hyperpolarizability (412-778 times) compared to urea. Among the three functionals, the CAM-B3LYP and BHHLYP functionals show hyperpolarizability values closer to experimental values. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the time-dependent density functional theory. The theoretical examination on non-linear optical properties was performed on the key parameters of polarizability and hyperpolarizability. A remarkable increase in non-linear optical response is observed on insertion of benzothiazole unit compared to benzimidazole unit.

Optimization of sound absorbing performance for gradient multi-layer-assembled sintered fibrous absorbers

NASA Astrophysics Data System (ADS)

Zhang, Bo; Zhang, Weiyong; Zhu, Jian

2012-04-01

The transfer matrix method, based on plane wave theory, of multi-layer equivalent fluid is employed to evaluate the sound absorbing properties of two-layer-assembled and three-layer-assembled sintered fibrous sheets (generally regarded as a kind of compound absorber or structures). Two objective functions which are more suitable for the optimization of sound absorption properties of multi-layer absorbers within the wider frequency ranges are developed and the optimized results of using two objective functions are also compared with each other. It is found that using the two objective functions, especially the second one, may be more helpful to exert the sound absorbing properties of absorbers at lower frequencies to the best of their abilities. Then the calculation and optimization of sound absorption properties of multi-layer-assembled structures are performed by developing a simulated annealing genetic arithmetic program and using above-mentioned objective functions. Finally, based on the optimization in this work the thoughts of the gradient design over the acoustic parameters- the porosity, the tortuosity, the viscous and thermal characteristic lengths and the thickness of each samples- of porous metals are put forth and thereby some useful design criteria upon the acoustic parameters of each layer of porous fibrous metals are given while applying the multi-layer-assembled compound absorbers in noise control engineering.

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

Hybrid functional study of α-uranium

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

Kaur, Gurpreet, E-mail: gurpreet@igcar.gov.in; Chinnappan, Ravi; Panigrahi, B. K.

2016-05-23

We have used the hybrid density functionals to study the structural and electronic properties of alpha-U. The fraction of exact Hartree Folk exchange used is varied from 0.0 to 0.6. The equilibrium volume is found to be underestimated and bulk modulus overestimated with HSE as compared to both calculated by PBE and the experimental values. Electronic bands below the Fermi level are found to shift to lower energy with respect to PBE electronic bands which itself gives the bands shifted to lower energies as compared to UPS experiments.

A comparative density functional study on electrical properties of layered penta-graphene

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

Yu, Zhi Gen, E-mail: yuzg@ihpc.a-star.edu.sg; Zhang, Yong-Wei, E-mail: zhangyw@ihpc.a-star.edu.sg

We present a comparative study of the influence of the number of layers, the biaxial strain in the range of −3% to 3%, and the stacking misalignments on the electronic properties of a new 2D carbon allotrope, penta-graphene (PG), based on hybrid-functional method within the density functional theory (DFT). In comparison with local exchange-correlation approximation in the DFT, the hybrid-functional provides an accurate description on the degree of p{sub z} orbitals localization and bandgap. Importantly, the predicted bandgap of few-layer PG has a weak layer dependence. The bandgap of monolayer PG is 3.27 eV, approximately equal to those of GaN andmore » ZnO; and the bandgap of few-layer PG decreases slowly with the number of layers (N) and converge to 2.57 eV when N ≥ 4. Our calculations using HSE06 functional on few-layer PG reveal that bandgap engineering by stacking misalignment can further tune the bandgap down to 1.37 eV. Importantly, there is no direct-to-indirect bandgap transition in PG by varying strain, layer number, and stacking misalignment. Owing to its tunable, robustly direct, and wide bandgap characteristics, few-layer PG is promising for optoelectronic and photovoltaic applications.« less

Tapered Optical Fiber Functionalized with Palladium Nanoparticles by Drop Casting and Laser Radiation for H2 and Volatile Organic Compounds Sensing Purposes

PubMed Central

González-Sierra, Nancy Elizabeth; Gómez-Pavón, Luz del Carmen; Pérez-Sánchez, Gerardo Francisco; Luis-Ramos, Arnulfo; Zaca-Morán, Plácido; Chávez-Ramírez, Fernando

2017-01-01

A comparative study on the sensing properties of a tapered optical fiber pristine and functionalized with the palladium nanoparticles to hydrogen and volatile organic compounds (VOCs), is presented. The sensor response and, response/recovery times were extracted from the measurements of the transient response of the device. The tapered optical fiber sensor was fabricated using a single-mode optical fiber by the flame-brushing technique. Functionalization of the optical fiber was performed using an aqueous solution of palladium chloride by drop-casting technique assisted for laser radiation. The detection principle of the sensor is based on the changes in the optical properties of palladium nanoparticles when exposed to reducing gases, which causes a variation in the absorption of evanescent waves. A continuous wave laser diode operating at 1550 nm is used for the sensor characterization. The sensor functionalized with palladium nanoparticles by this technique is viable for the sensing of hydrogen and VOCs, since it shows an enhancement in sensor response and response time compared to the sensor based on the pristine optical microfiber. The results show that the fabricated sensor is competitive with other fiber optic sensors functionalized with palladium nanoparticles to the hydrogen. PMID:28878161

Tapered Optical Fiber Functionalized with Palladium Nanoparticles by Drop Casting and Laser Radiation for H₂ and Volatile Organic Compounds Sensing Purposes.

PubMed

González-Sierra, Nancy Elizabeth; Gómez-Pavón, Luz Del Carmen; Pérez-Sánchez, Gerardo Francisco; Luis-Ramos, Arnulfo; Zaca-Morán, Plácido; Muñoz-Pacheco, Jesús Manuel; Chávez-Ramírez, Francisco

2017-09-06

A comparative study on the sensing properties of a tapered optical fiber pristine and functionalized with the palladium nanoparticles to hydrogen and volatile organic compounds (VOCs), is presented. The sensor response and, response/recovery times were extracted from the measurements of the transient response of the device. The tapered optical fiber sensor was fabricated using a single-mode optical fiber by the flame-brushing technique. Functionalization of the optical fiber was performed using an aqueous solution of palladium chloride by drop-casting technique assisted for laser radiation. The detection principle of the sensor is based on the changes in the optical properties of palladium nanoparticles when exposed to reducing gases, which causes a variation in the absorption of evanescent waves. A continuous wave laser diode operating at 1550 nm is used for the sensor characterization. The sensor functionalized with palladium nanoparticles by this technique is viable for the sensing of hydrogen and VOCs, since it shows an enhancement in sensor response and response time compared to the sensor based on the pristine optical microfiber. The results show that the fabricated sensor is competitive with other fiber optic sensors functionalized with palladium nanoparticles to the hydrogen.

APTS and rGO co-functionalized pyrenated fluorescent nanonets for representative vapor phase nitroaromatic explosive detection

NASA Astrophysics Data System (ADS)

Guo, Linjuan; Zu, Baiyi; Yang, Zheng; Cao, Hongyu; Zheng, Xuefang; Dou, Xincun

2014-01-01

For the first time, flexible PVP/pyrene/APTS/rGO fluorescent nanonets were designed and synthesized via a one-step electrospinning method to detect representative subsaturated nitroaromatic explosive vapor. The functional fluorescent nanonets, which were highly stable in air, showed an 81% quenching efficiency towards TNT vapor (~10 ppb) with an exposure time of 540 s at room temperature. The nice performance of the nanonets was ascribed to the synergistic effects induced by the specific adsorption properties of APTS, the fast charge transfer properties and the effective π-π interaction with pyrene and TNT of rGO. Compared to the analogues of TNT, the PVP/pyrene/APTS/rGO nanonets showed notable selectivity towards TNT and DNT vapors. The explored functionalization method opens up brand new insight into sensitive and selective detection of vapor phase nitroaromatic explosives.For the first time, flexible PVP/pyrene/APTS/rGO fluorescent nanonets were designed and synthesized via a one-step electrospinning method to detect representative subsaturated nitroaromatic explosive vapor. The functional fluorescent nanonets, which were highly stable in air, showed an 81% quenching efficiency towards TNT vapor (~10 ppb) with an exposure time of 540 s at room temperature. The nice performance of the nanonets was ascribed to the synergistic effects induced by the specific adsorption properties of APTS, the fast charge transfer properties and the effective π-π interaction with pyrene and TNT of rGO. Compared to the analogues of TNT, the PVP/pyrene/APTS/rGO nanonets showed notable selectivity towards TNT and DNT vapors. The explored functionalization method opens up brand new insight into sensitive and selective detection of vapor phase nitroaromatic explosives. Electronic supplementary information (ESI) available: Vapor pressure of TNT and its analogues, fluorescence quenching kinetics, fluorescence quenching efficiencies and additional SEM images. See DOI: 10.1039/c3nr04960d

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

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

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

DOE PAGES

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.; ...

2018-01-01

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Dynamical analyses of the time series for three foreign exchange rates

NASA Astrophysics Data System (ADS)

Kim, Sehyun; Kim, Soo Yong; Jung, Jae-Won; Kim, Kyungsik

2012-05-01

In this study, we investigate the multifractal properties of three foreign exchange rates (USD-KRW, USD-JPY, and EUR-USD) that are quoted with different economic scales. We estimate and analyze both the generalized Hurst exponent and the autocorrelation function in three foreign exchange rates. The USD-KRW is shown to have the strongest of the Hurst exponents when compared with the other two foreign exchange rates. In particular, the autocorrelation function of the USD-KRW has the largest memory behavior among three foreign exchange rates. It also exhibits a long-memory property in the first quarter, more than those in the other quarters.

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

NASA Astrophysics Data System (ADS)

Miglio, A.; Waroquiers, D.; Antonius, G.; Giantomassi, M.; Stankovski, M.; Côté, M.; Gonze, X.; Rignanese, G.-M.

2012-09-01

The electronic properties of three different oxides (ZnO, SnO2 and SiO2) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.

Origin and evolution of the self-organizing cytoskeleton in the network of eukaryotic organelles.

PubMed

Jékely, Gáspár

2014-09-02

The eukaryotic cytoskeleton evolved from prokaryotic cytomotive filaments. Prokaryotic filament systems show bewildering structural and dynamic complexity and, in many aspects, prefigure the self-organizing properties of the eukaryotic cytoskeleton. Here, the dynamic properties of the prokaryotic and eukaryotic cytoskeleton are compared, and how these relate to function and evolution of organellar networks is discussed. The evolution of new aspects of filament dynamics in eukaryotes, including severing and branching, and the advent of molecular motors converted the eukaryotic cytoskeleton into a self-organizing "active gel," the dynamics of which can only be described with computational models. Advances in modeling and comparative genomics hold promise of a better understanding of the evolution of the self-organizing cytoskeleton in early eukaryotes, and its role in the evolution of novel eukaryotic functions, such as amoeboid motility, mitosis, and ciliary swimming. Copyright © 2014 Cold Spring Harbor Laboratory Press; all rights reserved.

Origin and Evolution of the Self-Organizing Cytoskeleton in the Network of Eukaryotic Organelles

PubMed Central

Jékely, Gáspár

2014-01-01

The eukaryotic cytoskeleton evolved from prokaryotic cytomotive filaments. Prokaryotic filament systems show bewildering structural and dynamic complexity and, in many aspects, prefigure the self-organizing properties of the eukaryotic cytoskeleton. Here, the dynamic properties of the prokaryotic and eukaryotic cytoskeleton are compared, and how these relate to function and evolution of organellar networks is discussed. The evolution of new aspects of filament dynamics in eukaryotes, including severing and branching, and the advent of molecular motors converted the eukaryotic cytoskeleton into a self-organizing “active gel,” the dynamics of which can only be described with computational models. Advances in modeling and comparative genomics hold promise of a better understanding of the evolution of the self-organizing cytoskeleton in early eukaryotes, and its role in the evolution of novel eukaryotic functions, such as amoeboid motility, mitosis, and ciliary swimming. PMID:25183829

Statistical spatial properties of speckle patterns generated by multiple laser beams

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

Le Cain, A.; Sajer, J. M.; Riazuelo, G.

2011-08-15

This paper investigates hot spot characteristics generated by the superposition of multiple laser beams. First, properties of speckle statistics are studied in the context of only one laser beam by computing the autocorrelation function. The case of multiple laser beams is then considered. In certain conditions, it is shown that speckles have an ellipsoidal shape. Analytical expressions of hot spot radii generated by multiple laser beams are derived and compared to numerical estimates made from the autocorrelation function. They are also compared to numerical simulations performed within the paraxial approximation. Excellent agreement is found for the speckle width as wellmore » as for the speckle length. Application to the speckle patterns generated in the Laser MegaJoule configuration in the zone where all the beams overlap is presented. Influence of polarization on the size of the speckles as well as on their abundance is studied.« less

Atomic force microscopy study of the structure function relationships of the biofilm-forming bacterium Streptococcus mutans

NASA Astrophysics Data System (ADS)

Cross, Sarah E.; Kreth, Jens; Zhu, Lin; Qi, Fengxia; Pelling, Andrew E.; Shi, Wenyuan; Gimzewski, James K.

2006-02-01

Atomic force microscopy (AFM) has garnered much interest in recent years for its ability to probe the structure, function and cellular nanomechanics inherent to specific biological cells. In particular, we have used AFM to probe the important structure-function relationships of the bacterium Streptococcus mutans. S. mutans is the primary aetiological agent in human dental caries (tooth decay), and is of medical importance due to the virulence properties of these cells in biofilm initiation and formation, leading to increased tolerance to antibiotics. We have used AFM to characterize the unique surface structures of distinct mutants of S. mutans. These mutations are located in specific genes that encode surface proteins, thus using AFM we have resolved characteristic surface features for mutant strains compared to the wild type. Ultimately, our characterization of surface morphology has shown distinct differences in the local properties displayed by various S. mutans strains on the nanoscale, which is imperative for understanding the collective properties of these cells in biofilm formation.

Comparison of different constitutive models to characterize the viscoelastic properties of human abdominal adipose tissue. A pilot study.

PubMed

Calvo-Gallego, Jose L; Domínguez, Jaime; Gómez Cía, Tomás; Gómez Ciriza, Gorka; Martínez-Reina, Javier

2018-04-01

Knowing the mechanical properties of human adipose tissue is key to simulate surgeries such as liposuction, mammoplasty and many plastic surgeries in which the subcutaneous fat is present. One of the most important surgeries, for its incidence, is the breast reconstruction surgery that follows a mastectomy. In this case, achieving a deformed shape similar to the healthy breast is crucial. The reconstruction is most commonly made using autologous tissue, taken from the patient's abdomen. The amount of autologous tissue and its mechanical properties have a strong influence on the shape of the reconstructed breast. In this work, the viscoelastic mechanical properties of the human adipose tissue have been studied. Uniaxial compression stress relaxation tests were performed in adipose tissue specimens extracted from the human abdomen. Two different viscoelastic models were used to fit to the experimental tests: a quasi-linear viscoelastic (QLV) model and an internal variables viscoelastic (IVV) model; each one with four different hyperelastic strain energy density functions to characterise the elastic response: a 5-terms polynomial function, a first order Ogden function, an isotropic Gasser-Ogden-Holzapfel function and a combination of a neoHookean and an exponential function. The IVV model with the Ogden function was the best combination to fit the experimental tests. The viscoelastic properties are not important in the simulation of the static deformed shape of the breast, but they are needed in a relaxation test performed under finite strain rate, particularly, to derive the long-term behaviour (as time tends to infinity), needed to estimate the static deformed shape of the breast. The so obtained stiffness was compared with previous results given in the literature for adipose tissue of different regions, which exhibited a wide dispersion. Copyright © 2018 Elsevier Ltd. All rights reserved.

Nitrile functionalized halloysite nanotubes/poly(arylene ether nitrile) nanocomposites: Interface control, characterization, and improved properties

NASA Astrophysics Data System (ADS)

Wan, Xinyi; Zhan, Yingqing; Zeng, Guangyong; He, Yi

2017-01-01

To develop high-performance halloysite nanotube (HNT)-based nanocomposites, the two key issues need to be considered: precise interface control and the dispersal of HNTs. This study presents an efficient way to functionalize halloysite nanotubes with 3-aminophenoxy-phthalonitrile, followed by compounding with poly(arylene ether nitrile) (PEN), to prepare functional nanocomposite films. The surface functionalization of HNTs was characterized and confirmed by Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). Compared with neat PEN, the tensile strength and modulus of the resulting PEN nanocomposites with 3 wt% functionalized HNTs were found to increase by 25.7% and 20.7%, respectively. The good dispersion and high capacitance of the dielectric layer resulted in PEN/HNTs nancomposites with enhanced dielectric permittivity and relatively low dielectric loss. Moreover, the addition of functional HNTs greatly improved the thermal stability of PEN, which could be further enhanced through the chemical cross-linking reaction between the functional HNTs and the PEN matrix. This work provides a new path toward obtaining advanced polymer-based nanocomposites with functional properties.

Anti-inflammatory treatment improves high-density lipoprotein function in rheumatoid arthritis

PubMed Central

O'Neill, Francis; Charakida, Marietta; Topham, Eric; McLoughlin, Eve; Patel, Neha; Sutill, Emma; Kay, Christopher W M; D'Aiuto, Francesco; Landmesser, Ulf; Taylor, Peter C; Deanfield, John

2017-01-01

Objective Patients with rheumatoid arthritis (RA) are at increased cardiovascular risk. Recent studies suggest that high-density lipoprotein (HDL) may lose its protective vascular phenotype in inflammatory conditions. However, the effects of common anti-inflammatory treatments on HDL function are not yet known. Methods We compared the function of HDL in 18 patients with RA and 18 matched healthy controls. Subsequently, patients were randomised to (methotrexate+infliximab (M+I) (5 mg/kg)) or methotrexate+placebo (M+P) infusions for 54 weeks. At week 54 and thereafter, all patients received infliximab therapy until completion of the trial (110 weeks), enabling assessment of the impact of 1 year of infliximab therapy in all patients. HDL functional properties were assessed at baseline, 54 weeks and 110 weeks by measuring the impact on endothelial nitric oxide (NO) bioavailability and superoxide production (SO), paraoxonase activity (PON-1) and cholesterol efflux. Results All HDL vascular assays were impaired in patients compared with controls. After 54 weeks, NO in response to HDL was significantly greater in patients who received M+I compared with those who received M+P. Endothelial SO in response to HDL was reduced in both groups, but PON-1 and cholesterol efflux remained unchanged. All vascular measures improved compared with baseline after ≥1 infliximab therapy in the analysis at 110 weeks. No significant trend was noted for cholesterol efflux. Conclusions HDL function can be improved with anti-inflammatory treatment in patients with RA. The M+I combination was superior to the M+P alone, suggesting that the tumour necrosis factor-α pathway may have a role in HDL vascular properties. PMID:27852695

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Impediments to predicting site response: Seismic property estimation and modeling simplifications

USGS Publications Warehouse

Thompson, E.M.; Baise, L.G.; Kayen, R.E.; Guzina, B.B.

2009-01-01

We compare estimates of the empirical transfer function (ETF) to the plane SH-wave theoretical transfer function (TTF) within a laterally constant medium for invasive and noninvasive estimates of the seismic shear-wave slownesses at 13 Kiban-Kyoshin network stations throughout Japan. The difference between the ETF and either of the TTFs is substantially larger than the difference between the two TTFs computed from different estimates of the seismic properties. We show that the plane SH-wave TTF through a laterally homogeneous medium at vertical incidence inadequately models observed amplifications at most sites for both slowness estimates, obtained via downhole measurements and the spectral analysis of surface waves. Strategies to improve the predictions can be separated into two broad categories: improving the measurement of soil properties and improving the theory that maps the 1D soil profile onto spectral amplification. Using an example site where the 1D plane SH-wave formulation poorly predicts the ETF, we find a more satisfactory fit to the ETF by modeling the full wavefield and incorporating spatially correlated variability of the seismic properties. We conclude that our ability to model the observed site response transfer function is limited largely by the assumptions of the theoretical formulation rather than the uncertainty of the soil property estimates.

KIDS Nuclear Energy Density Functional: 1st Application in Nuclei

NASA Astrophysics Data System (ADS)

Gil, Hana; Papakonstantinou, Panagiota; Hyun, Chang Ho; Oh, Yongseok

We apply the KIDS (Korea: IBS-Daegu-Sungkyunkwan) nuclear energy density functional model, which is based on the Fermi momentum expansion, to the study of properties of lj-closed nuclei. The parameters of the model are determined by the nuclear properties at the saturation density and theoretical calculations on pure neutron matter. For applying the model to the study of nuclei, we rely on the Skyrme force model, where the Skyrme force parameters are determined through the KIDS energy density functional. Solving Hartree-Fock equations, we obtain the energies per particle and charge radii of closed magic nuclei, namely, 16O, 28O, 40Ca, 48Ca, 60Ca, 90Zr, 132Sn, and 208Pb. The results are compared with the observed data and further improvement of the model is shortly mentioned.

Content and psychometric evaluations of questionnaires for assessing physical function in people with neck disorders: a systematic review of the literature.

PubMed

Wiitavaara, Birgitta; Heiden, Marina

2017-06-02

The purpose was to investigate how physical function is assessed in people with musculoskeletal disorders (MSD) in the neck. Specifically, we aimed to determine: (1) Which questionnaires are used to assess physical function in people with MSD in the neck? (2) What do those questionnaires measure? (3) What are the measurement properties of the questionnaires? A systematic review was performed to identify questionnaires and psychometric evaluations. The content of the questionnaires was categorized according to the International Classification of Function, Disability and Health, and the psychometric properties were quality-rated using the COnsensus-based Standards for the selection of health Measurement INstruments checklist. Ten questionnaires and 32 articles evaluating measurement properties were analyzed. Most questionnaires covered only the components body functions and activity and participation, more often activity participation than body function. Internal consistency was adequate in most questionnaires, whereas responsiveness was generally low. Neck Disability Index was most evaluated, but the evaluations of all questionnaires tended to cover most properties in the checklist. The questionnaires differed substantially in items and extent to which their psychometric properties had been evaluated. Focus of measurement was on activities in daily life rather than physical function as such. Implications for Rehabilitation To provide early diagnostics and effective treatment for patients with neck disorders, valid and reliable instruments that measure relevant aspects of the disorders are needed. This paper presents an overview of content and quality of questionnaires used to assess physical function in neck disorders, which may facilitate informed decisions about which measurement instruments to use when evaluating the course of neck disorders. Most of the questionnaires need more testing to judge the quality, however the NDI was the most frequently tested questionnaire. The COnsensus-based Standards for the selection of health Measurement INstruments checklist is a useful tool in relation to psychometric testing of questionnaires, but clear definitions of interpretation of the quality criteria in each study would enhance comparability of results.

A Study of Shared-Memory Mutual Exclusion Protocols Using CADP

NASA Astrophysics Data System (ADS)

Mateescu, Radu; Serwe, Wendelin

Mutual exclusion protocols are an essential building block of concurrent systems: indeed, such a protocol is required whenever a shared resource has to be protected against concurrent non-atomic accesses. Hence, many variants of mutual exclusion protocols exist in the shared-memory setting, such as Peterson's or Dekker's well-known protocols. Although the functional correctness of these protocols has been studied extensively, relatively little attention has been paid to their non-functional aspects, such as their performance in the long run. In this paper, we report on experiments with the performance evaluation of mutual exclusion protocols using Interactive Markov Chains. Steady-state analysis provides an additional criterion for comparing protocols, which complements the verification of their functional properties. We also carefully re-examined the functional properties, whose accurate formulation as temporal logic formulas in the action-based setting turns out to be quite involved.

Roles for Msx and Dlx homeoproteins in vertebrate development.

PubMed

Bendall, A J; Abate-Shen, C

2000-04-18

This review provides a comparative analysis of the expression patterns, functions, and biochemical properties of Msx and Dlx homeobox genes. These comprise multi-gene families that are closely related with respect to sequence features as well as expression patterns during vertebrate development. Thus, members of the Msx and Dlx families are expressed in overlapping, but distinct, patterns and display complementary or antagonistic functions, depending upon the context. A common theme shared among Msx and Dlx genes is that they are required during early, middle, and late phases of development where their differential expression mediates patterning, morphogenesis, and histogenesis of tissues in which they are expressed. With respect to their biochemical properties, Msx proteins function as transcriptional repressors, while Dlx proteins are transcriptional activators. Moreover, their ability to oppose each other's transcriptional actions implies a mechanism underlying their complementary or antagonistic functions during development.

Meta genome-wide network from functional linkages of genes in human gut microbial ecosystems.

PubMed

Ji, Yan; Shi, Yixiang; Wang, Chuan; Dai, Jianliang; Li, Yixue

2013-03-01

The human gut microbial ecosystem (HGME) exerts an important influence on the human health. In recent researches, meta-genomics provided deep insights into the HGME in terms of gene contents, metabolic processes and genome constitutions of meta-genome. Here we present a novel methodology to investigate the HGME on the basis of a set of functionally coupled genes regardless of their genome origins when considering the co-evolution properties of genes. By analyzing these coupled genes, we showed some basic properties of HGME significantly associated with each other, and further constructed a protein interaction map of human gut meta-genome to discover some functional modules that may relate with essential metabolic processes. Compared with other studies, our method provides a new idea to extract basic function elements from meta-genome systems and investigate complex microbial environment by associating its biological traits with co-evolutionary fingerprints encoded in it.

Modeling the microstructure of surface by applying BRDF function

NASA Astrophysics Data System (ADS)

Plachta, Kamil

2017-06-01

The paper presents the modeling of surface microstructure using a bidirectional reflectance distribution function. This function contains full information about the reflectance properties of the flat surfaces - it is possible to determine the share of the specular, directional and diffuse components in the reflected luminous stream. The software is based on the authorial algorithm that uses selected elements of this function models, which allows to determine the share of each component. Basing on obtained data, the surface microstructure of each material can be modeled, which allows to determine the properties of this materials. The concentrator directs the reflected solar radiation onto the photovoltaic surface, increasing, at the same time, the value of the incident luminous stream. The paper presents an analysis of selected materials that can be used to construct the solar concentrator system. The use of concentrator increases the power output of the photovoltaic system by up to 17% as compared to the standard solution.

Photoinitiator-Free Synthesis of Endothelial Cell Adhesive and Enzymatically Degradable Hydrogels

PubMed Central

Jones, Derek R.; Marchant, Roger E.; von Recum, Horst; Gupta, Anirban Sen; Kottke-Marchant, Kandice

2015-01-01

We report on a photoinitiator-free synthetic method of incorporating bioactivity into poly(ethylene glycol) (PEG) hydrogels in order to control physical properties, enzymatic biodegradability and cell-specific adhesiveness of the polymer network, while eliminating the need for UV-mediated photopolymerization. To accomplish this, hydrogel networks were polymerized using Michael addition with four-arm PEG acrylate (10 kDa), using a collagenase sensitive peptide (CSP) as a crosslinker, and introducing an endothelial cell adhesive peptide either terminally (RGD) or attached to the crosslinking peptide sequence (CSP-RGD). The efficiency of the Michael addition reactions were determined by NMR and Ellman’s assay. Successful decoupling of cell adhesivity and physical properties was demonstrated by quantifying and comparing the swelling ratios and Young’s Moduli of various hydrogel formulations. Degradation profiles were established by incubating functionalized hydrogels in collagenase solutions (0.0 – 1.0 µg/mL), demonstrating that functionalized hydrogels degraded at a rate dependent upon collagenase concentration. Moreover, it was shown that the degradation rate was independent of CSP-RGD concentration. Cell attachment and proliferation on functionalized hydrogels were compared for various RGD concentrations, providing evidence that cell attachment and proliferation were directly related to relative amounts of the CSP-RGD combination peptide. An increase in cell viability was achieved using Michael addition techniques when compared to UV-polymerization, and was assessed by a LIVE/DEAD fluorescence assay. This photoinitiator-free method shows promise in creating hydrogel-based tissue engineering scaffolds allow for decoupled cell adhesivity and physical properties and that render greater cell viability. PMID:25462848

Similar GABAergic inputs in dentate granule cells born during embryonic and adult neurogenesis.

PubMed

Laplagne, Diego A; Kamienkowski, Juan E; Espósito, M Soledad; Piatti, Verónica C; Zhao, Chunmei; Gage, Fred H; Schinder, Alejandro F

2007-05-01

Neurogenesis in the dentate gyrus of the hippocampus follows a unique temporal pattern that begins during embryonic development, peaks during the early postnatal stages and persists through adult life. We have recently shown that dentate granule cells born in early postnatal and adult mice acquire a remarkably similar afferent connectivity and firing behavior, suggesting that they constitute a homogeneous functional population [Laplagne et al. (2006)PLoS Biol., 4, e409]. Here we extend our previous study by comparing mature neurons born in the embryonic and adult hippocampus, with a focus on intrinsic membrane properties and gamma-aminobutyric acid (GABA)ergic synaptic inputs. For this purpose, dividing neuroblasts of the ventricular wall were retrovirally labeled with green fluorescent protein at embryonic day 15 (E15), and progenitor cells of the subgranular zone were labeled with red fluorescent protein in the same mice at postnatal day 42 (P42, adulthood). Electrophysiological properties of mature neurons born at either stage were then compared in the same brain slices. Evoked and spontaneous GABAergic postsynaptic responses of perisomatic and dendritic origin displayed similar characteristics in both neuronal populations. Miniature GABAergic inputs also showed similar functional properties and pharmacological profile. A comparative analysis of the present data with our previous observations rendered no significant differences among GABAergic inputs recorded from neurons born in the embryonic, early postnatal and adult mice. Yet, embryo-born neurons showed a reduced membrane excitability, suggesting a lower engagement in network activity. Our results demonstrate that granule cells of different age, location and degree of excitability receive GABAergic inputs of equivalent functional characteristics.

Preparation, characterization, and in vitro osteoblast functions of a nano-hydroxyapatite/polyetheretherketone biocomposite as orthopedic implant material

PubMed Central

Ma, Rui; Tang, Songchao; Tan, Honglue; Lin, Wentao; Wang, Yugang; Wei, Jie; Zhao, Liming; Tang, Tingting

2014-01-01

A bioactive composite was prepared by incorporating 40 wt% nano-hydroxyapatite (nHA) into polyetheretherketone (PEEK) through a process of compounding, injection, and molding. The mechanical and surface properties of the nHA/PEEK composite were characterized, and the in vitro osteoblast functions in the composite were investigated. The mechanical properties (elastic modulus and compressive strength) of the nHA/PEEK composite increased significantly, while the tensile strength decreased slightly as compared with PEEK. Further, the addition of nHA into PEEK increased the surface roughness and hydrophilicity of the nHA/PEEK composite. In cell tests, compared with PEEK and ultra-high-molecular-weight polyethylene, it was found that the nHA/PEEK composite could promote the functions of MC3T3-E1 cells, including cell attachment, spreading, proliferation, alkaline phosphatase activity, calcium nodule formation, and expression of osteogenic differentiation-related genes. Incorporation of nHA into PEEK greatly improved the bioperformance of PEEK. The nHA/PEEK composite might be a promising orthopedic implant material. PMID:25170265

Edentulation alters material properties of cortical bone in the human craniofacial skeleton: functional implications for craniofacial structure in primate evolution

PubMed Central

Dechow, Paul C.; Wang, Qian; Peterson, Jill

2011-01-01

Skeletal adaptations to reduced function are an important source of skeletal variation and may be indicative of environmental pressures that lead to evolutionary changes. Humans serve as a model animal to investigate the effects of loss of craniofacial function through edentulation. In the human maxilla, it is known that edentulation leads to significant changes in skeletal structure such as residual ridge resorption and loss of cortical thickness. However, little is known about changes in bone tissue structure and material properties, which are also important for understanding skeletal mechanics but are often ignored. The aims of this study were to determine cortical material properties in edentulous crania and to evaluate differences with dentate crania and thus examine the effects of loss of function on craniofacial structure. Cortical bone samples from fifteen edentulous human skulls were measured for thickness and density. Elastic properties and directions of maximum stiffness were determined by using ultrasonic techniques. These data were compared to those from dentate crania reported in a previous investigation. Cortical bone from all regions of the facial skeleton of edentulous individuals is thinner than in dentate skulls. Elastic and shear moduli, and density are similar or greater in the zygoma and cranial vault of edentulous individuals, while these properties are less in the maxilla. Most cortical bone, especially in edentulous maxillae, has reduced directional orientation. The loss of significant occlusal loads following edentulation may contribute to the change in material properties and the loss of orientation over time during the normal process of bone remodeling. These results suggest that area-specific cortical microstructural changes accompany bone resorption following edentulation. They also suggest that functional forces are important for maintaining bone mass throughout the craniofacial skeleton, even in areas such as the browridges, which have been thought to be little affected by function, because of low in vivo strains found there in several primate studies. PMID:20235319

The Thickness Effect of the Functional Film for the Fabrication of Photovoltaic Module.

PubMed

Shan, Bowen; Kim, Jung Hyun; Choi, Wonseok

2018-09-01

In this study, a functional coating technology to improve the anti-fouling properties of the photo-voltaic module is introduced. The coating was applied on the cover glass, which is the same material as the photovoltaic module. After coating the cover glass once, twice, and three times in the horizontal and vertical directions respectively, the anti-fouling properties was tested according to the coating times and the thickness of the coating film. To ensure the durability of the coating film, the annealing process was performed for 1 hour at 200 °C in a furnace after coating. Finally, the photovoltaic module will be coated with the best coating method. Compared to uncoated modules, the coated photovoltaic modules showed significantly improved anti-fouling properties and also good performance in hardness and adhesion.

A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca5(PO4)3F) and Lithium Disilicate (Li2Si2O5) Components Forming Dental Glass-Ceramics: First Principles Study

NASA Astrophysics Data System (ADS)

Biskri, Z. E.; Rached, H.; Bouchear, M.; Rached, D.; Aida, M. S.

2016-10-01

The aim of this paper is a comparative study of structural stability and mechanical and optical properties of fluorapatite (FA) (Ca5(PO4)3F) and lithium disilicate (LD) (Li2Si2O5), using the first principles pseudopotential method based on density functional theory (DFT) within the generalized gradient approximation (GGA). The stability of fluorapatite and lithium disilicate compounds has been evaluated on the basis of their formation enthalpies. The results show that fluorapatite is more energetically stable than lithium disilicate. The independent elastic constants and related mechanical properties, including bulk modulus ( B), shear modulus ( G), Young's modulus ( E) and Poisson's ratio ( ν) as well as the Vickers hardness ( H v), have been calculated for fluorapatite compound and compared with other theoretical and experimental results. The obtained values of the shear modulus, Young's modulus and Vickers hardness are smaller in comparison with those of lithium disilicate compound, implying that lithium disilicate is more rigid than fluorapatite. The brittle and ductile properties were also discussed using B/ G ratio and Poisson's ratio. Optical properties such as refractive index n( ω), extinction coefficient k( ω), absorption coefficient α( ω) and optical reflectivity R( ω) have been determined from the calculations of the complex dielectric function ɛ( ω), and interpreted on the basis of the electronic structures of both compounds. The calculated values of static dielectric constant ɛ 1(0) and static refractive index n(0) show that the Li2Si2O5 compound has larger values compared to those of the Ca5(PO4)3F compound. The results of the extinction coefficient show that Li2Si2O5 compound exhibits a much stronger ultraviolet absorption. According to the absorption and reflectivity spectra, we inferred that both compounds are theoretically the best visible and infrared transparent materials.

Characterization of maximally random jammed sphere packings. III. Transport and electromagnetic properties via correlation functions

NASA Astrophysics Data System (ADS)

Klatt, Michael A.; Torquato, Salvatore

2018-01-01

In the first two papers of this series, we characterized the structure of maximally random jammed (MRJ) sphere packings across length scales by computing a variety of different correlation functions, spectral functions, hole probabilities, and local density fluctuations. From the remarkable structural features of the MRJ packings, especially its disordered hyperuniformity, exceptional physical properties can be expected. Here we employ these structural descriptors to estimate effective transport and electromagnetic properties via rigorous bounds, exact expansions, and accurate analytical approximation formulas. These property formulas include interfacial bounds as well as universal scaling laws for the mean survival time and the fluid permeability. We also estimate the principal relaxation time associated with Brownian motion among perfectly absorbing traps. For the propagation of electromagnetic waves in the long-wavelength limit, we show that a dispersion of dielectric MRJ spheres within a matrix of another dielectric material forms, to a very good approximation, a dissipationless disordered and isotropic two-phase medium for any phase dielectric contrast ratio. We compare the effective properties of the MRJ sphere packings to those of overlapping spheres, equilibrium hard-sphere packings, and lattices of hard spheres. Moreover, we generalize results to micro- and macroscopically anisotropic packings of spheroids with tensorial effective properties. The analytic bounds predict the qualitative trend in the physical properties associated with these structures, which provides guidance to more time-consuming simulations and experiments. They especially provide impetus for experiments to design materials with unique bulk properties resulting from hyperuniformity, including structural-color and color-sensing applications.

Monte Carlo study of four dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2012-01-01

A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.

Single Honeybee Silk Protein Mimics Properties of Multi-Protein Silk

PubMed Central

Sutherland, Tara D.; Church, Jeffrey S.; Hu, Xiao; Huson, Mickey G.; Kaplan, David L.; Weisman, Sarah

2011-01-01

Honeybee silk is composed of four fibrous proteins that, unlike other silks, are readily synthesized at full-length and high yield. The four silk genes have been conserved for over 150 million years in all investigated bee, ant and hornet species, implying a distinct functional role for each protein. However, the amino acid composition and molecular architecture of the proteins are similar, suggesting functional redundancy. In this study we compare materials generated from a single honeybee silk protein to materials containing all four recombinant proteins or to natural honeybee silk. We analyse solution conformation by dynamic light scattering and circular dichroism, solid state structure by Fourier Transform Infrared spectroscopy and Raman spectroscopy, and fiber tensile properties by stress-strain analysis. The results demonstrate that fibers artificially generated from a single recombinant silk protein can reproduce the structural and mechanical properties of the natural silk. The importance of the four protein complex found in natural silk may lie in biological silk storage or hierarchical self-assembly. The finding that the functional properties of the mature material can be achieved with a single protein greatly simplifies the route to production for artificial honeybee silk. PMID:21311767

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

Antioxidative properties of functional polyphenols and their metabolites assessed by an ORAC assay.

PubMed

Ishimoto, Hidekazu; Tai, Akihiro; Yoshimura, Morio; Amakura, Yoshiaki; Yoshida, Takashi; Hatano, Tsutomu; Ito, Hideyuki

2012-01-01

We compared the antioxidative activities of polyphenol metabolites with those of intact functional polyphenols by an assay of the oxygen radical absorbance capacity (ORAC). The metabolites of ellagitannin geraniin, chlorogenic acid, and (-)-epigallocatechin gallate displayed more potent antioxidative activity than their respective original compounds. Our findings suggest that these metabolites may play important roles as biological antioxidants after their consumption.

Enhanced Medial Collateral Ligament Healing using Mesenchymal Stem Cells: Dosage Effects on Cellular Response and Cytokine Profile

PubMed Central

Saether, Erin E.; Chamberlain, Connie S.; Leiferman, Ellen M.; Kondratko-Mittnacht, Jaclyn R.; Li, Wan Ju; Brickson, Stacey L.; Vanderby, Ray

2013-01-01

Mesenchymal stem cells (MSCs) have potential therapeutic applications for musculoskeletal injuries due to their ability to differentiate into several tissue cell types and modulate immune and inflammatory responses. These immune-modulatory properties were examined in vivo during early stage rat medial collateral ligament healing. Two different cell doses (low dose 1×106 or high dose 4×106 MSCs) were administered at the time of injury and compared with normal ligament healing at days 5 and 14 post-injury. At both times, the high dose MSC group demonstrated a significant decrease in M2 macrophages compared to controls. At day 14, fewer M1 macrophages were detected in the low dose group compared to the high dose group. These results, along with significant changes in procollagen I, proliferating cells, and endothelialization suggest that MSCs can alter the cellular response during healing in a dose-dependent manner. The higher dose ligaments also had increased expression of several pro-inflammatory cytokines at day 5 (IL-1β, IFNγ, IL-2) and increased expression of IL-12 at day 14. Mechanical testing at day 14 revealed increased failure strength and stiffness in low dose ligaments compared to controls. Based on these improved mechanical properties, MSCs enhanced functional healing when applied at a lower dose. Different doses of MSCs uniquely affected the cellular response and cytokine expression in healing ligaments. Interestingly, the lower dose of cells proved to be most effective in improving functional properties. PMID:24174129

Favorable effects of concord grape juice on endothelial function and arterial stiffness in healthy smokers.

PubMed

Siasos, Gerasimos; Tousoulis, Dimitris; Kokkou, Eleni; Oikonomou, Evangelos; Kollia, Maria-Eleni; Verveniotis, Aleksis; Gouliopoulos, Nikolaos; Zisimos, Konstantinos; Plastiras, Aris; Maniatis, Konstantinos; Stefanadis, Christodoulos

2014-01-01

Smoking is associated with impaired vascular function. Concord grape juice (CGJ), a rich source of flavonoids, can modify cardiovascular risk factors. Endothelial function and arterial stiffness are surrogate markers of arterial health. We examined the impact of CGJ on arterial wall properties in healthy smokers. We studied the effect of a 2-week oral treatment with CGJ in 26 healthy smokers on 3 occasions (day 0 (baseline), day 7, and day 14) in a randomized, placebo-controlled, double-blind, crossover study. Measurements were taken before (pSm), immediately after (Sm0), and 20 minutes after (Sm20) cigarette smoking. Endothelial function was evaluated by flow-mediated dilation (FMD) of the brachial artery. Carotid-femoral pulse wave velocity (PWV) was measured as an index of aortic stiffness. Compared with placebo, treatment with CGJ resulted in a significant improvement in pSm values of FMD (P = 0.02) and PWV (P = 0.04). At baseline, smoking decreased FMD in both the CGJ group (P < 0.001) and the placebo group (P < 0.001). Compared with placebo, CGJ treatment prevented the acute smoking-induced decrease in FMD on day 7 (P = 0.02) and day 14 (P < 0.001). Moreover, at baseline, smoking induced a significant elevation in PWV in both the CGJ group (P = 0.02) and the placebo group (P = 0.04). Treatment with CGJ prevented the smoking-induced elevation in PWV on day 7 (P = 0.003) and day 14 (P < 0.001). CGJ consumption improved endothelial function and vascular elastic properties of the arterial tree in healthy smokers and attenuated acute smoking-induced impairment of arterial wall properties.

Pair-correlation function of a metastable helium Bose-Einstein condensate

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

Zin, Pawel; Trippenbach, Marek; Gajda, Mariusz

2004-02-01

The pair-correlation function is one of the basic quantities to characterize the coherence properties of a Bose-Einstein condensate. We calculate this function in the experimentally important case of a zero temperature Bose-Einstein condensate in a metastable triplet helium state using the variational method with a pair-excitation ansatz. We compare our result with a pair-correlation function obtained for the hard-sphere potential with the same scattering length. Both functions are practically indistinguishable for distances greater than the scattering length. At smaller distances, due to interatomic interactions, the helium condensate shows strong correlations.

Lectins of beneficial microbes: system organisation, functioning and functional superfamily.

PubMed

Lakhtin, M; Lakhtin, V; Alyoshkin, V; Afanasyev, S

2011-06-01

In this review our last results and proposals with respect to general aspects of lectin studies are summarised and compared. System presence, organisation and functioning of lectins are proposed, and accents on beneficial symbiotic microbial lectins studies are presented. The proposed general principles of lectin functioning allows for a comparison of lectins with other carbohydrate-recognition systems. A new structure-functional superfamily of symbiotic microbial lectins is proposed and its main properties are described. The proposed superfamily allows for extended searches of the biological activities of any microbial member. Prospects of lectins of beneficial symbiotic microorganisms are discussed.

Denervation and reinnervation of skeletal muscle

NASA Technical Reports Server (NTRS)

Mayer, R. F.; Max, S. R.

1983-01-01

A review is presented of the physiological and biochemical changes that occur in mammalian skeletal muscle after denervation and reinnervation. These changes are compared with those observed after altered motor function. Also considered is the nature of the trophic influence by which nerves control muscle properties. Topics examined include the membrane and contractile properties of denervated and reinnervated muscle; the cholinergic proteins, such as choline acetyltransferase, acetylcholinesterase, and the acetylcholine receptor; and glucose-6-phosphate dehydrogenase.

General Properties for an Agrawal Thermal Engine

NASA Astrophysics Data System (ADS)

Paéz-Hernández, Ricardo T.; Chimal-Eguía, Juan Carlos; Sánchez-Salas, Norma; Ladino-Luna, Delfino

2018-04-01

This paper presents a general property of endoreversible thermal engines known as the Semisum property previously studied in a finite-time thermodynamics context for a Curzon-Ahlborn (CA) engine but now extended to a simplified version of the CA engine studied by Agrawal in 2009 (A simplified version of the Curzon-Ahlborn engine, European Journal of Physics 30 (2009), 1173). By building the Ecological function, proposed by Angulo-Brown (An ecological optimization criterion for finite-time heat engines, Journal of Applied Physics 69 (1991), 7465-7469) in 1991, and considering two heat transfer laws an analytical expression is obtained for efficiency and power output which depends only on the heat reservoirs' temperature. When comparing the existing efficiency values of real power plants and the theoretical efficiencies obtained in this work, it is observed that the Semisum property is satisfied. Moreover, for the Newton and the Dulong-Petit heat transfer laws the existence of the g function is demonstrated and we confirm that in a Carnot-type thermal engine there is a general property independent of the heat transfer law used between the thermal reservoirs and the working substance.

First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola

The determination of spectral properties of the DNA and RNA nucleobases from first principles can provide theoretical interpretation for experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches such as density-functional theory. In this work, we show that Koopmans-compliant functionals, constructed to enforce piecewise linearity in energy functionals with respect to fractional occupation-i.e., with respect to charged excitations-can predict not only frontier ionization potentials and electron affinities of the nucleobases with accuracy comparable or superior with that of many-body perturbation theory and high-accuracy quantum chemistry methods, but also the molecular photoemission spectra are shown to be in excellent agreement with experimental ultraviolet photoemsision spectroscopy data. The results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential, which transform DFT into a novel dynamical formalism where electronic properties, and not only total energies, can be correctly accounted for.

Musculoskeletal Geometry, Muscle Architecture and Functional Specialisations of the Mouse Hindlimb (Open Access)

DTIC Science & Technology

2016-04-26

Cappellari1, Andrew J. Spence2,3, John R. Hutchinson2, Dominic J. Wells1* 1 Neuromuscular Diseases Group, Comparative Biomedical Sciences, Royal...Veterinary College, 4 Royal College Street, London, NW1 0TU, United Kingdom, 2 Structure and Motion Lab, Comparative Biomedical Sciences, Royal Veterinary...or comparing the rela- tive effects of architecture and fibre types on determining contractile properties [11], rather than their geometry or

Effect of micronization on the physicochemical properties of insoluble dietary fiber from citrus (Citrus junos Sieb. ex Tanaka) pomace.

PubMed

Ye, Fayin; Tao, Bingbing; Liu, Jia; Zou, Yan; Zhao, Guohua

2016-04-01

The aim of this work was to study the effect of micronization (mechanical and jet grindings) on the physicochemical properties of the insoluble dietary fiber from citrus pomace in comparison with ordinary grinding. The results showed that micronization treatment effectively pulverized the IDF-CP powders to micron scale and significantly increased the soluble dietary fiber content (p < 0.05). Compared with mechanical grinding, jet grinding was more effective in size reduction and resulted in IDF-CP powders with narrower particle size distributions. Micronized IDF-CP powders had smaller particle size, smoother surface, higher fluidity, cation-exchange capacity, and metal cation binding capacity values, but lower water holding capacity, oil holding capacity, and swelling capacity values. These functional properties were significantly dependent on surface area and particle size (D0.5). The present study suggested that micronization treatments could modify functional properties of IDF-CP powders, which promotes their use in food applications. © The Author(s) 2015.

Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide

NASA Astrophysics Data System (ADS)

Benzon, K. B.; Sheena, Mary Y.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Pradhan, Kiran; Nanda, Ashis Kumar; Van Alsenoy, C.

2017-02-01

In this work we have investigated in details the spectroscopic and reactive properties of newly synthesized imidazole derivative, namely the 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide (HHPDI). FT-IR and NMR spectra were measured and compared with theoretically obtained data provided by calculations of potential energy distribution and chemical shifts, respectively. Insight into the global reactivity properties has been obtained by analysis of frontier molecular orbitals, while local reactivity properties have been investigated by analysis of charge distribution, ionization energies and Fukui functions. NBO analysis was also employed to understand the stability of molecule, while hyperpolarizability has been calculated in order to assess the nonlinear optical properties of title molecule. Sensitivity towards autoxidation and hydrolysis mechanisms has been investigated by calculations of bond dissociation energies and radial distribution functions, respectively. Molecular docking study was also performed, in order to determine the pharmaceutical potential of the investigated molecule.

An EQT-cDFT approach to determine thermodynamic properties of confined fluids.

PubMed

Mashayak, S Y; Motevaselian, M H; Aluru, N R

2015-06-28

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

A Tomographic Method for the Reconstruction of Local Probability Density Functions

NASA Technical Reports Server (NTRS)

Sivathanu, Y. R.; Gore, J. P.

1993-01-01

A method of obtaining the probability density function (PDF) of local properties from path integrated measurements is described. The approach uses a discrete probability function (DPF) method to infer the PDF of the local extinction coefficient from measurements of the PDFs of the path integrated transmittance. The local PDFs obtained using the method are compared with those obtained from direct intrusive measurements in propylene/air and ethylene/air diffusion flames. The results of this comparison are good.

Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

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

Chelikowsky, James R.

2014-04-14

We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plusmore » Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.« less

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

DOE PAGES

Nazarian, Dalar; Ganesh, P.; Sholl, David S.

2015-09-30

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionalsmore » for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.« less

Comparative description of PFAA developmental toxicity: An update

EPA Science Inventory

The perfluoroalkyl acids (PFAAs) are a family of fluorocarbons consisting of a perfluorinated carbon tail (typically 4-12 carbons in length) and an acidic functional moiety, usually carboxylate or sulfonate. These compounds have excellent surface tension reducing properties and h...

Effects of thermally induced denaturation on technological-functional properties of whey protein isolate-based films.

PubMed

Schmid, M; Krimmel, B; Grupa, U; Noller, K

2014-09-01

This study examined how and to what extent the degree of denaturation affected the technological-functional properties of whey protein isolate (WPI)-based coatings. It was observed that denaturation affected the material properties of WPI-coated films significantly. Surface energy decreased by approximately 20% compared with native coatings. Because the surface energy of a coating should be lower than that of the substrate, this might result in enhanced wettability characteristics between WPI-based solution and substrate surface. Water vapor barrier properties increased by about 35% and oxygen barrier properties increased by approximately 33%. However, significant differences were mainly observed between coatings made of fully native WPI and ones with a degree of denaturation of 25%. Higher degrees of denaturation did not lead to further improvement of material properties. This observation offers cost-saving potential: a major share of denatured whey proteins may be replaced by fully native ones that are not exposed to energy-intensive heat treatment. Furthermore, native WPI solutions can be produced with higher dry matter content without gelatinizing. Hence, less moisture has to be removed through drying, resulting in reduced energy consumption. Copyright © 2014 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Characterising Wetland Properties in Relation to the Abundance of an Invasive Species

NASA Astrophysics Data System (ADS)

Yanosik, L. E.; McEnroe, N. A.

2008-12-01

Purple loosestrife (Lythrum salicaria) is a colorful but aggressive invasive species found at the Goodyear Swamp Sanctuary in Upstate New York. Flowering from June to September allows a large number of seeds to spread quickly throughout the growing season. This invasive species can alter can alter a wetland's functional properties by impacting the hydrology and soil properties. These modified properties are of concern to wetland scientists and wetland managers as the characterisation of wetland condition becomes more important. Control or eradication of purple loosestrife within the Goodyear Swamp has become regionally important and is carried out by a U.S. Department of Agriculture approved leaf-eating beetle Galerucella calmariensis. A study to investigate the environmental conditions in which purple loosestrife has propagated and changed the native flora of Goodyear Swamp was developed. The aim was to characterize the soil physiochemical properties and hydrological conditions under which the species occurs. These data are relevant to be able to highlight the wetland conditions under which purple loosestrife might invade and to be able to compare treated and untreated wetlands. We highlight key differences in wetland functional properties caused by the invasion of this species.

Non-equilibrium STLS approach to transport properties of single impurity Anderson model

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

Rezai, Raheleh, E-mail: R_Rezai@sbu.ac.ir; Ebrahimi, Farshad, E-mail: Ebrahimi@sbu.ac.ir

In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in themore » non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct exponential behavior of Kondo temperature.« less

Calculation of phonon dispersion relation using new correlation functional

NASA Astrophysics Data System (ADS)

Jitropas, Ukrit; Hsu, Chung-Hao

2017-06-01

To extend the use of Local Density Approximation (LDA), a new analytical correlation functional is introduced. Correlation energy is an essential ingredient within density functional theory and used to determine ground state energy and other properties including phonon dispersion relation. Except for high and low density limit, the general expression of correlation energy is unknown. The approximation approach is therefore required. The accuracy of the modelling system depends on the quality of correlation energy approximation. Typical correlation functionals used in LDA such as Vosko-Wilk-Nusair (VWN) and Perdew-Wang (PW) were obtained from parameterizing the near-exact quantum Monte Carlo data of Ceperley and Alder. These functionals are presented in complex form and inconvenient to implement. Alternatively, the latest published formula of Chachiyo correlation functional provides a comparable result for those much more complicated functionals. In addition, it provides more predictive power based on the first principle approach, not fitting functionals. Nevertheless, the performance of Chachiyo formula for calculating phonon dispersion relation (a key to the thermal properties of materials) has not been tested yet. Here, the implementation of new correlation functional to calculate phonon dispersion relation is initiated. The accuracy and its validity will be explored.

The Dutch-Flemish PROMIS Physical Function item bank exhibited strong psychometric properties in patients with chronic pain.

PubMed

Crins, Martine H P; Terwee, Caroline B; Klausch, Thomas; Smits, Niels; de Vet, Henrica C W; Westhovens, Rene; Cella, David; Cook, Karon F; Revicki, Dennis A; van Leeuwen, Jaap; Boers, Maarten; Dekker, Joost; Roorda, Leo D

2017-07-01

The objective of this study was to assess the psychometric properties of the Dutch-Flemish Patient-Reported Outcomes Measurement Information System (PROMIS) Physical Function item bank in Dutch patients with chronic pain. A bank of 121 items was administered to 1,247 Dutch patients with chronic pain. Unidimensionality was assessed by fitting a one-factor confirmatory factor analysis and evaluating resulting fit statistics. Items were calibrated with the graded response model and its fit was evaluated. Cross-cultural validity was assessed by testing items for differential item functioning (DIF) based on language (Dutch vs. English). Construct validity was evaluated by calculation correlations between scores on the Dutch-Flemish PROMIS Physical Function measure and scores on generic and disease-specific measures. Results supported the Dutch-Flemish PROMIS Physical Function item bank's unidimensionality (Comparative Fit Index = 0.976, Tucker Lewis Index = 0.976) and model fit. Item thresholds targeted a wide range of physical function construct (threshold-parameters range: -4.2 to 5.6). Cross-cultural validity was good as four items only showed DIF for language and their impact on item scores was minimal. Physical Function scores were strongly associated with scores on all other measures (all correlations ≤ -0.60 as expected). The Dutch-Flemish PROMIS Physical Function item bank exhibited good psychometric properties. Development of a computer adaptive test based on the large bank is warranted. Copyright © 2017 Elsevier Inc. All rights reserved.

Composition-function relations of cartilaginous tissues engineered from chondrocytes and mesenchymal stem cells isolated from bone marrow and infrapatellar fat pad.

PubMed

Vinardell, T; Buckley, C T; Thorpe, S D; Kelly, D J

2011-10-01

The objective of this study was to determine the functional properties of cartilaginous tissues generated by porcine MSCs isolated from different tissue sources, and to compare these properties to those derived from chondrocytes (CCs). MSCs were isolated from bone marrow (BM) and infrapatellar fat pad (FP), while CCs were harvested from the articular surface of the femoro-patellar joint. Culture-expanded CCs and MSCs were encapsulated in agarose hydrogels and cultured in the presence of TGFβ3. Samples were analysed biomechanically, biochemically and histologically at days 0, 21 and 42. After 42 days in free swelling culture, mean GAG content was 1.50% w/w in CC-seeded constructs, compared to 0.95% w/w in FP- and 0.43% w/w in BM-seeded constructs. Total collagen accumulation was highest in FP constructs. DNA content increased with time for all the groups. The mechanical functionality of cartilaginous tissues engineered using CCs was superior to that generated from either source of MSCs. Differences were also observed in the spatial distribution of matrix components in tissues engineered using CCs and MSCs, which appears to have a strong influence on the apparent mechanical properties of the constructs. Therefore, while functional cartilaginous tissues can be engineered using MSCs isolated from different sources, the spatial composition of these tissues is unlike that generated using chondrocytes, suggesting that MSCs and chondrocytes respond differently to the regulatory factors present within developing cartilaginous constructs. Copyright © 2010 John Wiley & Sons, Ltd.

FADTTS: functional analysis of diffusion tensor tract statistics.

PubMed

Zhu, Hongtu; Kong, Linglong; Li, Runze; Styner, Martin; Gerig, Guido; Lin, Weili; Gilmore, John H

2011-06-01

The aim of this paper is to present a functional analysis of a diffusion tensor tract statistics (FADTTS) pipeline for delineating the association between multiple diffusion properties along major white matter fiber bundles with a set of covariates of interest, such as age, diagnostic status and gender, and the structure of the variability of these white matter tract properties in various diffusion tensor imaging studies. The FADTTS integrates five statistical tools: (i) a multivariate varying coefficient model for allowing the varying coefficient functions in terms of arc length to characterize the varying associations between fiber bundle diffusion properties and a set of covariates, (ii) a weighted least squares estimation of the varying coefficient functions, (iii) a functional principal component analysis to delineate the structure of the variability in fiber bundle diffusion properties, (iv) a global test statistic to test hypotheses of interest, and (v) a simultaneous confidence band to quantify the uncertainty in the estimated coefficient functions. Simulated data are used to evaluate the finite sample performance of FADTTS. We apply FADTTS to investigate the development of white matter diffusivities along the splenium of the corpus callosum tract and the right internal capsule tract in a clinical study of neurodevelopment. FADTTS can be used to facilitate the understanding of normal brain development, the neural bases of neuropsychiatric disorders, and the joint effects of environmental and genetic factors on white matter fiber bundles. The advantages of FADTTS compared with the other existing approaches are that they are capable of modeling the structured inter-subject variability, testing the joint effects, and constructing their simultaneous confidence bands. However, FADTTS is not crucial for estimation and reduces to the functional analysis method for the single measure. Copyright © 2011 Elsevier Inc. All rights reserved.

Electronic structure and optical properties of metal doped tetraphenylporphyrins

NASA Astrophysics Data System (ADS)

Shah, Esha V.; Roy, Debesh R.

2018-05-01

A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

Density function theory study of the adsorption and dissociation of carbon monoxide on tungsten nanoparticles.

PubMed

Weng, Meng-Hsiung; Ju, Shin-Pon; Chen, Hsin-Tsung; Chen, Hui-Lung; Lu, Jian-Ming; Lin, Ken-Huang; Lin, Jenn-Sen; Hsieh, Jin-Yuan; Yang, Hsi-Wen

2013-02-01

The adsorption and dissociation properties of carbon monoxide (CO) molecule on tungsten W(n) (n = 10-15) nanoparticles have been investigated by density-functional theory (DFT) calculations. The lowest-energy structures for W(n) (n = 10-15) nanoparticles are found by the basin-hopping method and big-bang method with the modified tight-binding many-body potential. We calculated the corresponding adsorption energies, C-O bond lengths and dissociation barriers for adsorption of CO on nanoparticles. The electronic properties of CO on nanoparticles are studied by the analysis of density of state and charge density. The characteristic of CO on W(n) nanoparticles are also compared with that of W bulk.

Scaling characteristics of one-dimensional fractional diffusion processes in the presence of power-law distributed random noise

NASA Astrophysics Data System (ADS)

Nezhadhaghighi, Mohsen Ghasemi

2017-08-01

Here, we present results of numerical simulations and the scaling characteristics of one-dimensional random fluctuations with heavy-tailed probability distribution functions. Assuming that the distribution function of the random fluctuations obeys Lévy statistics with a power-law scaling exponent, we investigate the fractional diffusion equation in the presence of μ -stable Lévy noise. We study the scaling properties of the global width and two-point correlation functions and then compare the analytical and numerical results for the growth exponent β and the roughness exponent α . We also investigate the fractional Fokker-Planck equation for heavy-tailed random fluctuations. We show that the fractional diffusion processes in the presence of μ -stable Lévy noise display special scaling properties in the probability distribution function (PDF). Finally, we numerically study the scaling properties of the heavy-tailed random fluctuations by using the diffusion entropy analysis. This method is based on the evaluation of the Shannon entropy of the PDF generated by the random fluctuations, rather than on the measurement of the global width of the process. We apply the diffusion entropy analysis to extract the growth exponent β and to confirm the validity of our numerical analysis.

Intrinsic random functions for mitigation of atmospheric effects in terrestrial radar interferometry

NASA Astrophysics Data System (ADS)

Butt, Jemil; Wieser, Andreas; Conzett, Stefan

2017-06-01

The benefits of terrestrial radar interferometry (TRI) for deformation monitoring are restricted by the influence of changing meteorological conditions contaminating the potentially highly precise measurements with spurious deformations. This is especially the case when the measurement setup includes long distances between instrument and objects of interest and the topography affecting atmospheric refraction is complex. These situations are typically encountered with geo-monitoring in mountainous regions, e.g. with glaciers, landslides or volcanoes. We propose and explain an approach for the mitigation of atmospheric influences based on the theory of intrinsic random functions of order k (IRF-k) generalizing existing approaches based on ordinary least squares estimation of trend functions. This class of random functions retains convenient computational properties allowing for rigorous statistical inference while still permitting to model stochastic spatial phenomena which are non-stationary in mean and variance. We explore the correspondence between the properties of the IRF-k and the properties of the measurement process. In an exemplary case study, we find that our method reduces the time needed to obtain reliable estimates of glacial movements from 12 h down to 0.5 h compared to simple temporal averaging procedures.

Flavonoid content in ethanolic extracts of selected raw and traditionally processed indigenous foods consumed by vulnerable groups of Kenya: antioxidant and type II diabetes-related functional properties.

PubMed

Kunyanga, Catherine N; Imungi, Jasper K; Okoth, Michael W; Biesalski, Hans K; Vadivel, Vellingiri

2011-08-01

The present study evaluated the flavonoid content, antioxidant as well as type II diabetes-related enzyme inhibition activities of ethanolic extract of certain raw and traditionally processed indigenous food ingredients including cereals, legumes, oil seeds, tubers, vegetables and leafy vegetables, which are commonly consumed by vulnerable groups in Kenya. The vegetables exhibited higher flavonoid content (50-703 mg/100 g) when compared with the grains (47-343 mg/100 g). The ethanolic extract of presently studied food ingredients revealed 33-93% DPPH radical scavenging capacity, 486-6,389 mmol Fe(II)/g reducing power, 19-43% α-amylase inhibition activity and 14-68% α-glucosidase inhibition activity. Among the different food-stuffs, the drumstick and amaranth leaves exhibited significantly higher flavonoid content with excellent functional properties. Roasting of grains and cooking of vegetables were found to be suitable processing methods in preserving the functional properties. Hence, such viable processing techniques for respective food samples will be considered in the formulation of functional supplementary foods for vulnerable groups in Kenya.

Formation and functional properties of protein-polysaccharide electrostatic hydrogels in comparison to protein or polysaccharide hydrogels.

PubMed

Le, Xuan T; Rioux, Laurie-Eve; Turgeon, Sylvie L

2017-01-01

Protein and polysaccharide mixed systems have been actively studied for at least 50years as they can be assembled into functional particles or gels. This article reviews the properties of electrostatic gels, a recently discovered particular case of associative protein-polysaccharide mixtures formed through associative electrostatic interaction under appropriate solution conditions (coupled gel). This review highlights the factors influencing gel formation such as protein-polysaccharide ratio, biopolymer structural characteristics, final pH, ionic strength and total solid concentration. For the first time, the functional properties of protein-polysaccharide coupled gels are presented and discussed in relationship to individual protein and polysaccharide hydrogels. One of their outstanding characteristics is their gel water retention. Up to 600g of water per g of biopolymer may be retained in the electrostatic gel network compared to a protein gel (3-9g of water per g of protein). Potential applications of the gels are proposed to enable the food and non-food industries to develop new functional products with desirable attributes or new interesting materials to incorporate bioactive molecules. Copyright © 2016 Elsevier B.V. All rights reserved.

Scaling characteristics of one-dimensional fractional diffusion processes in the presence of power-law distributed random noise.

PubMed

Nezhadhaghighi, Mohsen Ghasemi

2017-08-01

Here, we present results of numerical simulations and the scaling characteristics of one-dimensional random fluctuations with heavy-tailed probability distribution functions. Assuming that the distribution function of the random fluctuations obeys Lévy statistics with a power-law scaling exponent, we investigate the fractional diffusion equation in the presence of μ-stable Lévy noise. We study the scaling properties of the global width and two-point correlation functions and then compare the analytical and numerical results for the growth exponent β and the roughness exponent α. We also investigate the fractional Fokker-Planck equation for heavy-tailed random fluctuations. We show that the fractional diffusion processes in the presence of μ-stable Lévy noise display special scaling properties in the probability distribution function (PDF). Finally, we numerically study the scaling properties of the heavy-tailed random fluctuations by using the diffusion entropy analysis. This method is based on the evaluation of the Shannon entropy of the PDF generated by the random fluctuations, rather than on the measurement of the global width of the process. We apply the diffusion entropy analysis to extract the growth exponent β and to confirm the validity of our numerical analysis.

Detectors based on Pd-doped and PdO-functionalized ZnO nanostructures

NASA Astrophysics Data System (ADS)

Postica, V.; Lupan, O.; Ababii, N.; Hoppe, M.; Adelung, R.; Chow, L.; Sontea, V.; Aschehoug, P.; Viana, V.; Pauporté, Th.

2018-02-01

In this work, zinc oxide (ZnO) nanostructured films were grown using a simple synthesis from chemical solutions (SCS) approach from aqueous baths at relatively low temperatures (< 95 °C). The samples were doped with Pd (0.17 at% Pd) and functionalized with PdO nanoparticles (NPs) using the PdCl2 aqueous solution and subsequent thermal annealing at 650 °C for 30 min. The morphological, micro-Raman and optical properties of Pd modified samples were investigated in detail and were demonstrated to have high crystallinity. Gas sensing studies unveiled that compared to pure ZnO films, the Pd-doped ZnO (ZnO:Pd) nanostructured films showed a decrease in ethanol vapor response and slight increase in H2 response with low selectivity. However, the PdO-functionalized samples showed excellent H2 gas sensing properties with possibility to detect H2 gas even at room temperature (gas response of 2). Up to 200 °C operating temperature the samples are highly selective to H2 gas, with highest response of 12 at 150 °C. This study demonstrates that surface functionalization of n-ZnO nanostructured films with p-type oxides is very important for improvement of gas sensing properties.

Synthesis, Characterization, and Cross-Linking Strategy of a Quercetin-Based Epoxidized Monomer as a Naturally-Derived Replacement for BPA in Epoxy Resins.

PubMed

Kristufek, Samantha L; Yang, Guozhen; Link, Lauren A; Rohde, Brian J; Robertson, Megan L; Wooley, Karen L

2016-08-23

The natural polyphenolic compound quercetin was functionalized and cross-linked to afford a robust epoxy network. Quercetin was selectively methylated and functionalized with glycidyl ether moieties using a microwave-assisted reaction on a gram scale to afford the desired monomer (Q). This quercetin-derived monomer was treated with nadic methyl anhydride (NMA) to obtain a cross-linked network (Q-NMA). The thermal and mechanical properties of this naturally derived network were compared to those of a conventional diglycidyl ether bisphenol A-derived counterpart (DGEBA-NMA). Q-NMA had similar thermal properties [i.e., glass transition (Tg ) and decomposition (Td ) temperatures] and comparable mechanical properties (i.e., Young's Modulus, storage modulus) to that of DGEBA-NMA. However, it had a lower tensile strength and higher flexural modulus at elevated temperatures. The application of naturally derived, sustainable compounds for the replacement of commercially available petrochemical-based epoxies is of great interest to reduce the environmental impact of these materials. Q-NMA is an attractive candidate for the replacement of bisphenol A-based epoxies in various specialty engineering applications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A comparative assessment of the biological properties of soils in the cultural and native cenoses of the Central Caucasus (using the example of the Terskii variant of altitudinal zonality in Kabardino-Balkaria)

NASA Astrophysics Data System (ADS)

Gorobtsova, O. N.; Gedgafova, F. V.; Uligova, T. S.; Tembotov, R. Kh.

2016-01-01

The biological properties of the most widespread automorphic and hydromorphic soils of cultural and native cenoses in the Terskii variant of the altitudinal zonality (Kabardino-Balkaria) are compared. The data on the humus reserves in the 0- to 20-cm soil layer and those on the carbon content in the microbial biomass calculated on the basis of the results of substrate-induced respiration measurements are presented. The share of carbon in the microbial biomass of the total organic carbon in the soils was determined. Long-term (more than 70 years) farming on the studied soils significantly changed their biological properties. The humus content and its reserves became lower by 25-40%. The physiological activity of the microbial biomass in the cultural soils decreased by more than 60%. Presently, the soils of the cultural cenoses function as an entire natural system, but at a lower level of fertility; the loss of more than 30% of the bioorganic potential (the critical threshold of soil system stability) indicates the disturbance of soil ecological functions, their stability, and the capability of self-restoration.

Multiple image x-radiography for functional lung imaging

NASA Astrophysics Data System (ADS)

Aulakh, G. K.; Mann, A.; Belev, G.; Wiebe, S.; Kuebler, W. M.; Singh, B.; Chapman, D.

2018-01-01

Detection and visualization of lung tissue structures is impaired by predominance of air. However, by using synchrotron x-rays, refraction of x-rays at the interface of tissue and air can be utilized to generate contrast which may in turn enable quantification of lung optical properties. We utilized multiple image radiography, a variant of diffraction enhanced imaging, at the Canadian light source to quantify changes in unique x-ray optical properties of lungs, namely attenuation, refraction and ultra small-angle scatter (USAXS or width) contrast ratios as a function of lung orientation in free-breathing or respiratory-gated mice before and after intra-nasal bacterial endotoxin (lipopolysaccharide) instillation. The lung ultra small-angle scatter and attenuation contrast ratios were significantly higher 9 h post lipopolysaccharide instillation compared to saline treatment whereas the refraction contrast decreased in magnitude. In ventilated mice, end-expiratory pressures result in an increase in ultra small-angle scatter contrast ratio when compared to end-inspiratory pressures. There were no detectable changes in lung attenuation or refraction contrast ratio with change in lung pressure alone. In effect, multiple image radiography can be applied towards following optical properties of lung air-tissue barrier over time during pathologies such as acute lung injury.

Comparing contribution of flexural and planar modes to thermodynamic properties

NASA Astrophysics Data System (ADS)

Mann, Sarita; Rani, Pooja; Jindal, V. K.

2017-05-01

Graphene, the most studied and explored 2D structure has unusual thermal properties such as negative thermal expansion, high thermal conductivity etc. We have already studied the thermal expansion behavior and various thermodynamic properties of pure graphene like heat capacity, entropy and free energy. The results of thermal expansion and various thermodynamic properties match well with available theoretical studies. For a deeper understanding of these properties, we analyzed the contribution of each phonon branch towards the total value of the individual property. To compute these properties, the dynamical matrix was calculated using VASP code where the density functional perturbation theory (DFPT) is employed under quasi-harmonic approximation in interface with phonopy code. It is noticed that transverse mode has major contribution to negative thermal expansion and all branches have almost same contribution towards the various thermodynamic properties with the contribution of ZA mode being the highest.

Radioprotection provides functional mechanics but delays healing of irradiated tendon allografts after ACL reconstruction in sheep.

PubMed

Seto, Aaron U; Culp, Brian M; Gatt, Charles J; Dunn, Michael

2013-12-01

Successful protection of tissue properties against ionizing radiation effects could allow its use for terminal sterilization of musculoskeletal allografts. In this study we functionally evaluate Achilles tendon allografts processed with a previously developed radioprotective treatment based on (1-ethyl-3-(3-dimethylaminopropyl)carbodiimide) crosslinking and free radical scavenging using ascorbate and riboflavin, for ovine anterior cruciate ligament reconstruction. Arthroscopic anterior cruciate ligament (ACL) reconstruction was performed using double looped allografts, while comparing radioprotected irradiated and fresh frozen allografts after 12 and 24 weeks post-implantation, and to control irradiated grafts after 12 weeks. Radioprotection was successful at preserving early subfailure mechanical properties comparable to fresh frozen allografts. Twelve week graft stiffness and anterior-tibial (A-T) translation for radioprotected and fresh frozen allografts were comparable at 30 % of native stiffness, and 4.6 and 5 times native A-T translation, respectively. Fresh frozen allograft possessed the greatest 24 week peak load at 840 N and stiffness at 177 N/mm. Histological evidence suggested a delay in tendon to bone healing for radioprotected allografts, which was reflected in mechanical properties. There was no evidence that radioprotective treatment inhibited intra-articular graft healing. This specific radioprotective method cannot be recommended for ACL reconstruction allografts, and data suggest that future efforts to improve allograft sterilization procedures should focus on modifying or eliminating the pre-crosslinking procedure.

Functional and physiological effects of treadmill training induced by buspirone, carbidopa, and L-DOPA in clenbuterol-treated paraplegic mice.

PubMed

Ung, Roth-Visal; Rouleau, Pascal; Guertin, Pierre A

2012-05-01

Chronic spinal cord injury may be complicated by weight loss, muscle atrophy, and bone loss. The authors identified a combination pharmacotherapy using buspirone, carbidopa, and L-DOPA (BCD) that elicits bouts of locomotor-like movements in spinal cord-transected (Tx) mice. They then evaluated the effects of 8 weeks of treadmill training in Tx mice that received BCD or BCD + clenbuterol, a monoaminergic agent with anabolic properties, on locomotor function, muscle atrophy, adipose tissue loss, and bone density measures. Induced locomotor movement, adipose tissue, skeletal muscle, and femoral bone properties were compared in unoperated control mice, operated controls (untreated, untrained Tx mice), and 2 groups of treated, trained Tx mice (Tx + BCD, Tx + BCD + clenbuterol) that also received training. BCD- and BCD + clenbuterol-treated mice showed comparable levels of locomotor movements that significantly improved over time. Soleus muscle mass and soleus and extensor digitorum longus cross-sectional area significantly increased in both groups of BCD-treated mice, with greater effects in BCD + clenbuterol-treated animals. Fiber type conversion, adipose tissues, bone mineral density, and content were reduced in all Tx groups compared with unoperated control mice. These findings suggest that locomotor movement and muscle properties can be restored to near-normal levels after several weeks of BCD treatment, regular training, and clenbuterol in completely paraplegic animals.

Role of naturally occurring CD4+ CD25+ regulatory T cells in experimental atherosclerosis.

PubMed

Mor, Adi; Planer, David; Luboshits, Galia; Afek, Arnon; Metzger, Shula; Chajek-Shaul, Tova; Keren, Gad; George, Jacob

2007-04-01

Naturally occurring CD4+ CD25+ regulatory T cells (Tregs) exert suppressive effects on effector CD4 cells and downregulate experimental autoimmune disorders. We investigated the importance and potential role of Tregs in murine atherogenesis. Tregs were investigated comparatively between aged and young apolipoprotein E-knockout (ApoE-KO) mice and age-matched C57BL/6 littermates. The effect of oxidized LDL (oxLDL) was tested on the functional suppressive properties of Tregs from ApoE-KO and C57BL/6 mice. Tregs, CD4+ CD25- cells, and saline were infused into ApoE-KO mice to study their effects on atherogenesis. Treg numbers were reduced in atherosclerotic compared with nonatherosclerotic ApoE-KO mice. The functional suppressive properties of Tregs from ApoE-KO mice were compromised in comparison with those from their C57BL/6 littermates. Thus, oxLDL attenuated the suppressive properties of Tregs from C57BL/6 mice and more so in ApoE-KO mice. Transfer of Tregs from age-matched ApoE-KO mice resulted in significant attenuation of atherosclerosis compared with that after delivery of CD4+ CD25+/- T cells or phosphate-buffered saline. CD4+ CD25+ Tregs may play a protective role in the progression of atherosclerosis and could be considered a therapeutic tool if results from human studies can solidify observations in murine models.

Thermodynamic DFT analysis of natural gas.

PubMed

Neto, Abel F G; Huda, Muhammad N; Marques, Francisco C; Borges, Rosivaldo S; Neto, Antonio M J C

2017-08-01

Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels. Graphical abstract Investigation of the thermodynamic properties of natural gas through the canonical ensemble model and the density functional theory.

Evaluation of nutritional value, characteristics, functional properties of Cymodocea nodosa and its benefits on health diseases.

PubMed

Kolsi, Rihab Ben Abdallah; Salah, Hichem Ben; Saidi, Saber Abdelkader; Allouche, Noureddine; Belghith, Hafedh; Belghith, Karima

2017-12-08

Nutritional fact study has prime importance to make the species edible and commercially viable to the food consumers. This is the first report that indicates the chemical characterization, functional, antioxidant and antihypertensive properties of Cymodocea nodosa to evaluate its nutritional status. Physico-chemical determination was determined by colorimetric and spectroscopic analysis. The functional and texture properties were evaluated since a desirable texture should be retained. Bioactive substances were determined by liquid chromatography-high resolution electrospray ionization mass spectrometry HPLC-DAD-ESI/MS2 analysis. Health benefit of this plant was highlighting by the antioxidant and antihypertensive potentials. Results showed that the seagrass powder was characterized by a high content of fibers (56.4%), the fatty acids profile was dominated by the oleic acid, which represents about 62.0% of the total fatty acids and the functional properties proved important values of swelling capacity (6.71 ± 0.2) and water holding capacity (12.26 ± 0.25), that were comparable to those of some foodstuffs. Finally, the physico-chemical analysis shows the wealth in phenolic compounds, that could be explained by the high antioxidant and antihypertensive ability which was concentration dependent. The results from this study suggested that this marine plant could be utilized as a healthy food item for human consumption.

Effects of rutin on the physicochemical properties of skin fibroblasts membrane disruption following UV radiation.

PubMed

Dobrzyńska, Izabela; Gęgotek, Agnieszka; Gajko, Ewelina; Skrzydlewska, Elżbieta; Figaszewski, Zbigniew A

2018-02-25

Human skin provides the body's first line of defense against physical and environmental assaults. This study sought to determine how rutin affects the membrane electrical properties, sialic acid content, and lipid peroxidation levels of fibroblast membranes after disruption by ultraviolet (UV) radiation. Changes in cell function may affect the basal electrical surface properties of cell membranes, and changes can be detected by electrokinetic measurements. The charge density of the fibroblast membrane surface was measured as a function of pH. A four-component equilibrium model was used to describe the interaction between ions in solution and ions on the membrane surface. Agreement was found between experimental and theoretical charge variation curves of fibroblast cells between pH 2.5 and 8. Sialic acid content was determined by Svennerholm's resorcinol method, and lipid peroxidation was estimated by measuring the malondialdehyde level. Compared to untreated cells, ultraviolet A (UVA)- or ultraviolet B (UVB)-treated skin cell membranes exhibited higher concentrations of acidic functional groups and higher average association constants with hydroxyl ions, but lower average association constants with hydrogen ions. Moreover, our results showed that UVA and UVB radiation is associated with increased levels of sialic acid and lipid peroxidation products in fibroblasts. Rutin protected cells from some deleterious UV-associated membrane changes, including changes in electrical properties, oxidative state, and biological functions. Copyright © 2018 Elsevier B.V. All rights reserved.

Ab initio study of gold-doped zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Srivastava, Pankaj; Dhar, Subhra; Jaiswal, Neeraj K.

2014-12-01

The electronic transport properties of zigzag graphene nanoribbons (ZGNRs) through covalent functionalization of gold (Au) atoms is investigated by using non-equilibrium Green's function combined with density functional theory. It is revealed that the electronic properties of Au-doped ZGNRs vary significantly due to spin and its non-inclusion. We find that the DOS profiles of Au-adsorbed ZGNR due to spin reveal very less number of states available for conduction, whereas non-inclusion of spin results in higher DOS across the Fermi level. Edge Au-doped ribbons exhibit stable structure and are energetically more favorable than the center Au-doped ZGNRs. Though the chemical interaction at the ZGNR-Au interface modifies the Fermi level, Au-adsorbed ZGNR reveals semimetallic properties. A prominent qualitative change of the I-V curve from linear to nonlinear is observed as the Au atom shifts from center toward the edges of the ribbon. Number of peaks present near the Fermi level ensures conductance channels available for charge transport in case of Au-center-substituted ZGNR. We predict semimetallic nature of the Au-adsorbed ZGNR with a high DOS peak distributed over a narrow energy region at the Fermi level and fewer conductance channels. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. The outcomes are compared with the experimental and theoretical results available for other materials.

Effect of drying methods on the structure, thermo and functional properties of fenugreek (Trigonella foenum graecum) protein isolate.

PubMed

Feyzi, Samira; Varidi, Mehdi; Zare, Fatemeh; Varidi, Mohammad Javad

2018-03-01

Different drying methods due to protein denaturation could alter the functional properties of proteins, as well as their structure. So, this study focused on the effect of different drying methods on amino acid content, thermo and functional properties, and protein structure of fenugreek protein isolate. Freeze and spray drying methods resulted in comparable protein solubility, dynamic surface and interfacial tensions, foaming and emulsifying properties except for emulsion stability. Vacuum oven drying promoted emulsion stability, surface hydrophobicity and viscosity of fenugreek protein isolate at the expanse of its protein solubility. Vacuum oven process caused a higher level of Maillard reaction followed by the spray drying process, which was confirmed by the lower amount of lysine content and less lightness, also more browning intensity. ΔH of fenugreek protein isolates was higher than soy protein isolate, which confirmed the presence of more ordered structures. Also, the bands which are attributed to the α-helix structures in the FTIR spectrum were in the shorter wave number region for freeze and spray dried fenugreek protein isolates that show more possibility of such structures. This research suggests that any drying method must be conducted in its gentle state in order to sustain native structure of proteins and promote their functionalities. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Microwave properties of n-type InSb in a magnetic field between 4 and 300 K.

NASA Technical Reports Server (NTRS)

Eldumiati, I. I.; Haddad, G. I.

1973-01-01

A two-band conduction model is used to determine the properties of shallow-type impurity semiconductors in the presence of microwave and dc magnetic fields as a function of temperature. Measurements using cavity perturbation techniques are employed to determine the properties of n-type InSb and theoretical and experimental results between 4 and 300 K are compared. The hot-electron effect was found to be insignificant between 77 and 300 K, and the scattering mechanisms are dominated by acoustic and polar modes over the same temperature range.-

Synthesis, properties and biomedical applications of carbon-based quantum dots: An updated review.

PubMed

Namdari, Pooria; Negahdari, Babak; Eatemadi, Ali

2017-03-01

Carbon-based quantum dots (CQDs) are a newly developed class of carbon nano-materials that have attracted much interest and attention as promising competitors to already available semiconductor quantum dots owing to their un-comparable and unique properties. In addition, controllability of CQDs unique physiochemical properties is as a result of their surface passivation and functionalization. This is an update article (between 2013 and 2016) on the recent progress, characteristics and synthesis methods of CQDs and different advantages in varieties of applications. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Physical properties of the planet Mercury

NASA Technical Reports Server (NTRS)

Clark, Pamela E.

1988-01-01

The global physical properties of Mercury are summarized with attention given to its figure and orbital parameters. The combination of properties suggests that Mercury has an extensive iron-rich core, possibly with a still-functioning dynamo, which is 42 percent of the interior by volume. Mercury's three major axes are comparable in size, indicating that the planet is a triaxial ellipsoid rather than an oblate spheroid. In terms of the domination of its surface by an intermediate plains terrane, it is more Venus- or Mars-like; however, due to the presence of a large metallic magnetic core, its interior may be more earth-like.

Heterodiazocines: Synthesis and Photochromic Properties, Trans to Cis Switching within the Bio-optical Window.

PubMed

Hammerich, Melanie; Schütt, Christian; Stähler, Cosima; Lentes, Pascal; Röhricht, Fynn; Höppner, Ronja; Herges, Rainer

2016-10-04

Diazocines, bridged azobenzenes, exhibit superior photophysical properties compared to parent azobenzenes such as high switching efficiencies, quantum yields, and particularly switching wavelengths in the visible range. Synthesis, however, proceeds with low yields, and derivatives are difficult to prepare. We now present two heterodiazocines which are easier to synthesize, and the general procedures should also provide facile access to derivatives. Moreover, both compounds can be switched with light in the far-red (650 nm). Accessibility and photophysical properties make them ideal candidates for applications such as photoswitchable drugs and functional materials.

Improvement of the functional properties of nanostructured Ti-Ni shape memory alloys by means of thermomechanical processing

NASA Astrophysics Data System (ADS)

Kreitcberg, Alena

Severe plastic deformation (SPD) is commonly used for nanostructure formation in Ti-Ni shape memory alloys (SMAs), but it increases the risk of damage during processing and, consequently, negatively affects functional fatigue resistance of these materials. The principal objective of this project is, therefore, to study the interrelations between the processing conditions, damageability during processing, microstructure and the functional properties of Ti-Ni SMAs with the aim of improving long-term functional performances of these materials by optimizing their processing conditions. First, microstructure and fatigue properties of Ti-Ni SMAs were studied after thermomechanical treatment (TMT) with different combinations of severe cold and warm rolling (CR and WR), as well as intermediate and post-deformation annealing (IA and PDA) technological steps. It was shown that either when WR and IA were introduced into the TMT schedule, or CR intensity was decreased, the fatigue life was improved as a consequence of less processing-induced damage and higher density of the favorable B2-austenite texture. This improvement was reached, however, at a price of a lower multi-cycle functional stability of these materials, the latter being a direct consequence of the microstructure coarsening after higher-temperature lower-intensity processing. At the end of this study, however, it was not possible to distinguish between contributions to the functional performances of Ti-Ni SMAs from different processing-related features: a) grain/subgrain size; b) texture; and c) level of rolling-induced defects. To be capable of separating contributions to the functional properties of Ti-Ni alloys from grain/subgrain size and from texture, the theoretical crystallographic resource of recovery strain after different TMTs and, therefore, different textures, were calculated and compared with the experiment. The comparative analysis showed that the structural factors (grain/subgrain size) strongly dominate the texture contributions, and therefore, there is no real alternative to having nanocrystalline Ti-Ni alloys, if one needs to maximize the Ti-Ni alloys functional properties. Since the creation of such a microstructure requires the use of severe cold deformation techniques and neither of these techniques can be completely exempt from defects, it was deemed necessary to compare the damage tolerance of nanocrystalline Ti-Ni alloys to that of their nanosubgrained and mixed nanocrystalline/nanosubgrained counterparts. With this objective in mind, a detailed analysis of interrelations between the level of the CR/WR-induced damage (edge microcrack size and concentration) and the fatigue life of Ti- Ni SMAs was carried out. It was shown that nanocrystalline structure provides higher tolerance to small-crack propagation than nanosubgrained or mixed nanocrystalline/ nanosubgrained structures, and that low-temperature deformability of these alloys has to be improved to benefit from the property-enhancement potential of nanocrystalline structure. To broaden our knowledge in the field of Ti-Ni alloy deformability, the strain-rate sensitivity of these alloys was studied. Different microstructures, varying from the coarse- to ultrafinegrained, were created by means of equal-channel angular pressing (ECAP) and subjected to strain-rate sensitivity testing. As a result, the material with ultrafine-grained microstructure demonstrated an improved deformability as compared to the coarse-grained structure, at any deformation temperature. Moreover, it was determined that the smaller the grain size, the lower the temperature and the higher the strain-rate at which superplasticity occurs. Based on the results obtained, combined thermomechanical processing (ECAP at elevated temperatures followed by CR) was proposed and validated in terms of structural refinement with reduced level of processing-induced defects. Scientific contributions. This thesis contributes to the advancement of knowledge in the field of Ti-Ni SMAs' processing-structure-properties interactions, and the main conclusions of this study can be summed-up as follows: • Nanocrystalline Ti-Ni alloys significantly outperform nanosubgrain Ti-Ni alloys in terms of the absolute values and stability of their single- and multiple-cycle functional properties (superelasticity and shape memory characteristics). The main factor limiting the number of cycles to failure of the nanocrystalline alloys is the processingrelated damage. • The structure of Ti-Ni alloys plays significantly higher role in the realization of their functional potential that does their texture. • In terms of fatigue life, the nanocrystalline structure has lower small-crack sensitivity than does the nanosubgrained structure. • Grain refinement makes it possible to improve deformability of Ti-Ni alloys at any temperature. • To produce nanocrystalline Ti-Ni SMAs free of processing-induced-defects, a novel three-step processing is proposed (ECAP+CR+PDA): grain-refining severe plastic deformation at elevated temperatures (ECAP), followed-up by amorphizing SPD at low temperatures (CR), and ended-up by nanocrystallizing post-deformation heat treatment (PDA).

Self-cleaning cotton functionalized with TiO2/SiO2: focus on the role of silica.

PubMed

Pakdel, Esfandiar; Daoud, Walid A

2013-07-01

This manuscript aims to investigate the functionalization of cotton fabrics with TiO2/SiO2. In this study, the sol-gel method was employed to prepare titania and silica sols and the functionalization was carried out using the dip-pad-dry-cure process. Titanium tetra isopropoxide (TTIP) and tetra ethyl orthosilicate (TEOS) were utilized as precursors of TiO2 and SiO2, respectively. TiO2/SiO2 composite sols were prepared in three different Ti:Si molar ratios of 1:0.43, 1:1, and 1:2.33. The self-cleaning property of cotton samples functionalized with TiO2/SiO2 was assessed based on the coffee stain removal capability and the decomposition rate of methylene blue under UV irradiation. FTIR study of the TiO2/SiO2 photocatalyst confirmed the existence of Si-O-Si and Ti-O-Si bonds. Scanning electron microscopy was employed to investigate the morphology of the functionalized cotton samples. The samples coated with TiO2/SiO2 showed greater ability of coffee stain removal and methylene blue degradation compared with samples functionalized with TiO2 demonstrating improved self-cleaning properties. The role of SiO2 in improving these properties is also discussed. Copyright © 2013 Elsevier Inc. All rights reserved.

Homological scaffolds of brain functional networks

PubMed Central

Petri, G.; Expert, P.; Turkheimer, F.; Carhart-Harris, R.; Nutt, D.; Hellyer, P. J.; Vaccarino, F.

2014-01-01

Networks, as efficient representations of complex systems, have appealed to scientists for a long time and now permeate many areas of science, including neuroimaging (Bullmore and Sporns 2009 Nat. Rev. Neurosci. 10, 186–198. (doi:10.1038/nrn2618)). Traditionally, the structure of complex networks has been studied through their statistical properties and metrics concerned with node and link properties, e.g. degree-distribution, node centrality and modularity. Here, we study the characteristics of functional brain networks at the mesoscopic level from a novel perspective that highlights the role of inhomogeneities in the fabric of functional connections. This can be done by focusing on the features of a set of topological objects—homological cycles—associated with the weighted functional network. We leverage the detected topological information to define the homological scaffolds, a new set of objects designed to represent compactly the homological features of the correlation network and simultaneously make their homological properties amenable to networks theoretical methods. As a proof of principle, we apply these tools to compare resting-state functional brain activity in 15 healthy volunteers after intravenous infusion of placebo and psilocybin—the main psychoactive component of magic mushrooms. The results show that the homological structure of the brain's functional patterns undergoes a dramatic change post-psilocybin, characterized by the appearance of many transient structures of low stability and of a small number of persistent ones that are not observed in the case of placebo. PMID:25401177

Analysis of terahertz dielectric properties of pork tissue

NASA Astrophysics Data System (ADS)

Huang, Yuqing; Xie, Qiaoling; Sun, Ping

2017-10-01

Seeing that about 70% component of fresh biological tissues is water, many scientists try to use water models to describe the dielectric properties of biological tissues. The classical water dielectric models are Debye model, Double Debye model and Cole-Cole model. This work aims to determine a suitable model by comparing three models above with experimental data. These models are applied to fresh pork tissue. By means of least square method, the parameters of different models are fitted with the experimental data. Comparing different models on both dielectric function, the Cole-Cole model is verified the best to describe the experiments of pork tissue. The correction factor α of the Cole-Cole model is an important modification for biological tissues. So Cole-Cole model is supposed to be a priority selection to describe the dielectric properties for biological tissues in the terahertz range.

Experimental Study of Thermophysical Properties of Peat Fuel

NASA Astrophysics Data System (ADS)

Mikhailov, A. S.; Piralishvili, Sh. A.; Stepanov, E. G.; Spesivtseva, N. S.

2017-03-01

A study has been made of thermophysical properties of peat pellets of higher-than-average reactivity due to the pretreatment of the raw material. A synchronous differential analysis of the produced pellets was performed to determine the gaseous products of their decomposition by the mass-spectroscopy method. The parameters of the mass loss rate, the heat-release function, the activation energy, the rate constant of the combustion reaction, and the volatile yield were compared to the properties of pellets compressed by the traditional method on a matrix pelletizer. It has been determined that as a result of the peat pretreatment, the yield of volatile components increases and the activation energy of the combustion reaction decreases by 17 and 30% respectively compared with the raw fuel. This determines its prospects for burning in an atomized state at coal-fired thermal electric power plants.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

Microstructures and Mechanical Properties of Two-Phase Alloys Based on NbCr(2)

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

Cady, C.M.; Chen, K.C.; Kotula, P.G.

A two-phase, Nb-Cr-Ti alloy (bee+ C15 Laves phase) has been developed using several alloy design methodologies. In effort to understand processing-microstructure-property relationships, diffment processing routes were employed. The resulting microstructure and mechanical properties are discussed and compared. Plasma arc-melted samples served to establish baseline, . . . as-cast properties. In addition, a novel processing technique, involving decomposition of a supersaturated and metastable precursor phase during hot isostatic pressing (HIP), was used to produce a refined, equilibrium two-phase microstructure. Quasi-static compression tests as a ~ function of temperature were performed on both alloy types. Different deformation mechanisms were encountered based uponmore » temperature and microstructure.« less

Properties of PZT-Based Piezoelectric Ceramics Between -150 and 250 C

NASA Technical Reports Server (NTRS)

Hooker, Matthew W.

1998-01-01

The properties of three PZT-based piezoelectric ceramics and one PLZT electrostrictive ceramic were measured as a function of temperature. In this work, the dielectric, ferroelectric polarization versus electric field, and piezoelectric properties of PZT-4, PZT-5A, PZT-5H, and PLZT-9/65/35 were measured over a temperature range of -150 to 250 C. In addition to these measurements, the relative thermal expansion of each composition was measured from 25 to 600 C and the modulus of rupture of each material was measured at room temperature. This report describes the experimental results and compares and contrasts the properties of these materials with respect to their applicability to intelligent aerospace systems.

Immune-enhancing activities of low molecular weight β-glucan depolymerized by gamma irradiation

NASA Astrophysics Data System (ADS)

Sung, Nak-Yun; Byun, Eui-Hong; Kwon, Sun-Kyu; Song, Beom-Seok; Choi, Jong-il; Kim, Jae-Hun; Byun, Myung-Woo; Yoo, Young-Choon; Kim, Mee-Ree; Lee, Ju-Woon

2009-07-01

β-glucans are structural cell wall polymers of many microorganisms and cereals which possess immunomodulatory properties and have been used in the food, cosmetic and medical industry. In our previous study, β-glucan was depolymerized by gamma irradiation and leads to improve the solubility and viscosity. This study was carried out to evaluate the functional properties, mainly immune-enhancing activities of low molecular weight β-glucan fragmented by gamma irradiation. The results showed that RAW 264.7 macrophage cell stimulation activities of irradiated β-glucan were higher than that of non-irradiated β-glucan. In addition, the oral administration of gamma-irradiated β-glucan significantly increased the proliferation and cytokine (IFN-γ and IL-2) release of spleen and Peyer's patch cells compared with non-irradiated β-glucan. In conclusion, gamma irradiation could be used as an effective method for the production of depolymerized β-glucan improved functional property such as immunomodulatory activity.

First-Principle Study of the Optical Properties of Dilute-P GaN1-xPx Alloys.

PubMed

Borovac, Damir; Tan, Chee-Keong; Tansu, Nelson

2018-04-16

An investigation on the optical properties of dilute-P GaN 1-x P x alloys by First-Principle Density Functional Theory (DFT) methods is presented, for phosphorus (P) content varying from 0% up to 12.5%. Findings on the imaginary and real part of the dielectric function are analyzed and the results are compared with previously reported theoretical works on GaN. The complex refractive index, normal-incidence reflectivity and birefringence are presented and a difference in the refractive index in the visible regime between GaN and GaNP alloys of ~0.3 can be engineered by adding minute amounts of phosphorus, indicating strong potential for refractive index tunability. The optical properties of the GaN 1-x P x alloys indicate their strong potential for implementation in various III-nitride-based photonic waveguide applications and Distributed Bragg Reflectors (DBR).

Structural stability and electronic structure of transition metal compound: HfN

NASA Astrophysics Data System (ADS)

Sarwan, Madhu; Shukoor, V. Abdul; Singh, Sadhna

2018-05-01

The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.

Elastic properties of external cortical bone in the craniofacial skeleton of the rhesus monkey.

PubMed

Wang, Qian; Dechow, Paul C

2006-11-01

Knowledge of elastic properties and of their variation in the cortical bone of the craniofacial skeleton is indispensable for creating accurate finite-element models to explore the biomechanics and adaptation of the skull in primates. In this study, we measured elastic properties of the external cortex of the rhesus monkey craniofacial skeleton, using an ultrasonic technique. Twenty-eight cylindrical cortical specimens were removed from each of six craniofacial skeletons of adult Macaca mulatta. Thickness, density, and a set of longitudinal and transverse ultrasonic velocities were measured on each specimen to allow calculation of the elastic properties in three dimensions, according to equations derived from Newton's second law and Hooke's law. The axes of maximum stiffness were determined by fitting longitudinal velocities measured along the perimeter of each cortical specimen to a sinusoidal function. Results showed significant differences in elastic properties between different functional areas of the rhesus cranium, and that many sites have a consistent orientation of maximum stiffness among specimens. Overall, the cortical bones of the rhesus monkey skull can be modeled as orthotropic in many regions, and as transversely isotropic in some regions, e.g., the supraorbital region. There are differences from human crania, suggesting that structural differences in skeletal form relate to differences in cortical material properties across species. These differences also suggest that we require more comparative data on elastic properties in primate craniofacial skeletons to explore effectively the functional significance of these differences, especially when these differences are elucidated through modeling approaches, such as finite-element modeling. (c) 2006 Wiley-Liss, Inc.

Comparing landscape scale vegetation dynamics following recent disturbance in climatically similar sites in California and the Mediterranean basin

Treesearch

Yohay Carmel; Curtis H. Flather

2004-01-01

A long line of inquiry on the notion of ecological convergence has compared ecosystem structure and function between areas that are evolutionarily unrelated but under the same climate regime. Much of this literature has focused on quantifying the degree to which animal morphology or plant physiognomy is alike between disjunct areas. An important property of ecosystems...

Validity and Reliability of the Italian Version of the Functioning Assessment Short Test (FAST) in Bipolar Disorder

PubMed Central

Moro, Maria Francesca; Colom, Francesc; Floris, Francesca; Pintus, Elisa; Pintus, Mirra; Contini, Francesca; Carta, Mauro Giovanni

2012-01-01

Background: Functioning Assessment Short Test (FAST) is a brief instrument designed to assess the main functioning problems experienced by psychiatric patients, specifically bipolar patients. It includes 24 items assessing impairment or disability in six domains of functioning: autonomy, occupational functioning, cognitive functioning, financial issues, interpersonal relationships and leisure time. The aim of this study is to measure the validity and reliability of the Italian version of this instrument. Methods: Twenty-four patients with DSM-IV TR bipolar disorder and 20 healthy controls were recruited and evaluated in three private clinics in Cagliari (Sardinia, Italy). The psychometric properties of FAST (feasibility, internal consistency, concurrent validity, discriminant validity (patients vs controls and eutimic patients vs manic and depressed), and test-retest reliability were analyzed. Results: The internal consistency obtained was very high with a Cronbach's alpha of 0.955. A highly significant negative correlation with GAF was obtained (r = -0.9; p < 0.001) pointing to a reasonable degree of concurrent validity. FAST show a good test-retest reliability between two independent evaluation differing of one week (mean K =0.73). The total FAST scores were lower in controls as compared with Bipolar Patients and in Euthimic patients compared with Depressed or Manic. Conclusion: The Italian version of the FAST showed similar psychometrics properties as far as regard internal consistency and discriminant validity of the original version and show a good test retest reliability measure by means of K statistics. PMID:22905035

Electronic and Optical Properties of Two-Dimensional GaN from First-Principles.

PubMed

Sanders, Nocona; Bayerl, Dylan; Shi, Guangsha; Mengle, Kelsey A; Kioupakis, Emmanouil

2017-12-13

Gallium nitride (GaN) is an important commercial semiconductor for solid-state lighting applications. Atomically thin GaN, a recently synthesized two-dimensional material, is of particular interest because the extreme quantum confinement enables additional control of its light-emitting properties. We performed first-principles calculations based on density functional and many-body perturbation theory to investigate the electronic, optical, and excitonic properties of monolayer and bilayer two-dimensional (2D) GaN as a function of strain. Our results demonstrate that light emission from monolayer 2D GaN is blueshifted into the deep ultraviolet range, which is promising for sterilization and water-purification applications. Light emission from bilayer 2D GaN occurs at a similar wavelength to its bulk counterpart due to the cancellation of the effect of quantum confinement on the optical gap by the quantum-confined Stark shift. Polarized light emission at room temperature is possible via uniaxial in-plane strain, which is desirable for energy-efficient display applications. We compare the electronic and optical properties of freestanding two-dimensional GaN to atomically thin GaN wells embedded within AlN barriers in order to understand how the functional properties are influenced by the presence of barriers. Our results provide microscopic understanding of the electronic and optical characteristics of GaN at the few-layer regime.

Cell-assembly coding in several memory processes.

PubMed

Sakurai, Y

1998-01-01

The present paper discusses why the cell assembly, i.e., an ensemble population of neurons with flexible functional connections, is a tenable view of the basic code for information processes in the brain. The main properties indicating the reality of cell-assembly coding are neurons overlaps among different assemblies and connection dynamics within and among the assemblies. The former can be detected as multiple functions of individual neurons in processing different kinds of information. Individual neurons appear to be involved in multiple information processes. The latter can be detected as changes of functional synaptic connections in processing different kinds of information. Correlations of activity among some of the recorded neurons appear to change in multiple information processes. Recent experiments have compared several different memory processes (tasks) and detected these two main properties, indicating cell-assembly coding of memory in the working brain. The first experiment compared different types of processing of identical stimuli, i.e., working memory and reference memory of auditory stimuli. The second experiment compared identical processes of different types of stimuli, i.e., discriminations of simple auditory, simple visual, and configural auditory-visual stimuli. The third experiment compared identical processes of different types of stimuli with or without temporal processing of stimuli, i.e., discriminations of elemental auditory, configural auditory-visual, and sequential auditory-visual stimuli. Some possible features of the cell-assembly coding, especially "dual coding" by individual neurons and cell assemblies, are discussed for future experimental approaches. Copyright 1998 Academic Press.

Spatial prediction of near surface soil water retention functions using hydrogeophysics and empirical orthogonal functions

NASA Astrophysics Data System (ADS)

Gibson, Justin; Franz, Trenton E.

2018-06-01

The hydrological community often turns to widely available spatial datasets such as the NRCS Soil Survey Geographic database (SSURGO) to characterize the spatial variability of soil properties. When used to spatially characterize and parameterize watershed models, this has served as a reasonable first approximation when lacking localized or incomplete soil data. Within agriculture, soil data has been left relatively coarse when compared to numerous other data sources measured. This is because localized soil sampling is both expensive and time intense, thus a need exists in better connecting spatial datasets with ground observations. Given that hydrogeophysics is data-dense, rapid, non-invasive, and relatively easy to adopt, it is a promising technique to help dovetail localized soil sampling with spatially exhaustive datasets. In this work, we utilize two common near surface geophysical methods, cosmic-ray neutron probe and electromagnetic induction, to identify temporally stable spatial patterns of measured geophysical properties in three 65 ha agricultural fields in western Nebraska. This is achieved by repeat geophysical observations of the same study area across a range of wet to dry field conditions in order to evaluate with an empirical orthogonal function. Shallow cores were then extracted within each identified zone and water retention functions were generated in the laboratory. Using EOF patterns as a covariate, we quantify the predictive skill of estimating soil hydraulic properties in areas without measurement using a bootstrap validation analysis. Results indicate that sampling locations informed via repeat hydrogeophysical surveys, required only five cores to reduce the cross-validation root mean squared error by an average of 64% as compared to soil parameters predicted by a commonly used benchmark, SSURGO and ROSETTA. The reduction to five strategically located samples within the 65 ha fields reduces sampling efforts by up to ∼90% as compared to the common practice of soil grid sampling every 1 ha.

Enrichment of rice-based extrudates with Cactus Opuntia dillenii seed powder: a novel source of fiber and antioxidants.

PubMed

Rayan, Ahmed M; Morsy, Noha E; Youssef, Khaled M

2018-02-01

The present study investigated the effects of adding the powder of cactus Opuntia dillenii ( O. dillenii ) seeds on the functional properties, fiber, antioxidants and acceptability of rice-based extrudates. The control blend consisting basically of rice flour was replaced with O. dillenii seed powder at 2, 4, 6, 8, 10, 15 and 20% then extruded at the optimum processing conditions. The extruded products were evaluated for their chemical composition, functional properties, color attributes, antioxidant activity and sensory characteristics. The results revealed that adding O. dillenii seeds powder enhanced the fiber, phenolics, flavonoid contents and antioxidant activity of extrudates. Expansion, bulk density and breaking strength were significantly decreased, while water absorption index, water solubility index and oil absorption index were significantly increased compared to the control. Furthermore, the mean scores of sensory evaluation indicated clear improvements in all tested sensory attributes, which significantly increased by increasing the level of O. dillenii seed powder up to 15%. The results confirmed that O. dillenii seed powder could be incorporated in rice to develop snack products of acceptable functional, nutritional and sensory properties.

Study of Cs/NF3 adsorption on GaN (0 0 1) surface

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Kong, Yike

2017-03-01

To investigate the optoelectronics properties of Cs/NF3 adsorption on GaN (0 0 1) photocathode surface, different adsorption models of Cs-only, Cs/O, Cs/NF3 adsorption on GaN clean surface were established, respectively. Atomic structures, work function, adsorption energy, E-Mulliken charge distribution, density of states and optical properties of all these adsorption systems were calculated using first principles. Compared with Cs/O co-adsorption, Cs/NF3 co-adsorption show better stability and more decline of work function, which is more beneficial for photoemission efficiency. Besides, surface band structures of Cs/NF3 co-adsorption system exhibit metal properties, implying good conductivity. Meanwhile, near valence band minimum of Cs/NF3 co-adsorption system, more acceptor levels emerges to form a p-type emission surface, which is conductive to the escape of photoelectrons. In addition, imaginary part of dielectric function curve and absorption curve of Cs/NF3 co-adsorption system both move towards lower energy side. This work can direct the optimization of activation process of NEA GaN photocathode.

Engineering responsive supramolecular biomaterials: Toward smart therapeutics.

PubMed

Webber, Matthew J

2016-09-01

Engineering materials using supramolecular principles enables generalizable and modular platforms that have tunable chemical, mechanical, and biological properties. Applying this bottom-up, molecular engineering-based approach to therapeutic design affords unmatched control of emergent properties and functionalities. In preparing responsive materials for biomedical applications, the dynamic character of typical supramolecular interactions facilitates systems that can more rapidly sense and respond to specific stimuli through a fundamental change in material properties or characteristics, as compared to cases where covalent bonds must be overcome. Several supramolecular motifs have been evaluated toward the preparation of "smart" materials capable of sensing and responding to stimuli. Triggers of interest in designing materials for therapeutic use include applied external fields, environmental changes, biological actuators, applied mechanical loading, and modulation of relative binding affinities. In addition, multistimuli-responsive routes can be realized that capture combinations of triggers for increased functionality. In sum, supramolecular engineering offers a highly functional strategy to prepare responsive materials. Future development and refinement of these approaches will improve precision in material formation and responsiveness, seek dynamic reciprocity in interactions with living biological systems, and improve spatiotemporal sensing of disease for better therapeutic deployment.

Functional and rheological properties of proteins in frozen turkey breast meat with different ultimate pH.

PubMed

Chan, J T Y; Omana, D A; Betti, M

2011-05-01

Functional and rheological properties of proteins from frozen turkey breast meat with different ultimate pH at 24 h postmortem (pH(24)) have been studied. Sixteen breast fillets from Hybrid Tom turkeys were initially selected based on lightness (L*) values for each color group (pale, normal, and dark), with a total of 48 breast fillets. Further selection of 8 breast samples was made within each class of meat according to the pH(24). The average L* and pH values of the samples were within the following range: pale (L* >52; pH ≤5.7), normal (46 < L* < 52; 5.9 < pH <6.1), and dark (L* <46; pH ≥6.3), referred to as low, normal, and high pH meat, respectively. Ultimate pH did not cause major changes in the emulsifying and foaming properties of the extracted sarcoplasmic and myofibrillar proteins. An SDS-PAGE profile of proteins from low and normal pH meat was similar, which revealed that the extent of protein denaturation was the same. Low pH meat had the lowest water-holding capacity compared with normal and high pH meat as shown by the increase in cooking loss, which can be explained by factors other than protein denaturation. Gel strength analysis and folding test revealed that gel-forming ability was better for high pH meat compared with low and normal pH meat.Dynamic viscoelastic behavior showed that myosin denaturation temperature was independent of pH(24). Normal and high pH meat had similar hardness, springiness, and chewiness values as revealed by texture profile analysis. The results from this study indicate that high pH meat had similar or better functional properties than normal pH meat. Therefore, high pH meat is suitable for further processed products, whereas low pH meat may need additional treatment or ingredient formulations to improve its functionality.

Development of procedures for calculating stiffness and damping properties of elastomers. Part 3: The effects of temperature, dissipation level and geometry

NASA Technical Reports Server (NTRS)

Smalley, A. J.; Tessarzik, J. M.

1975-01-01

Effects of temperature, dissipation level and geometry on the dynamic behavior of elastomer elements were investigated. Force displacement relationships in elastomer elements and the effects of frequency, geometry and temperature upon these relationships are reviewed. Based on this review, methods of reducing stiffness and damping data for shear and compression test elements to material properties (storage and loss moduli) and empirical geometric factors are developed and tested using previously generated experimental data. A prediction method which accounts for large amplitudes of deformation is developed on the assumption that their effect is to increase temperature through the elastomers, thereby modifying the local material properties. Various simple methods of predicting the radial stiffness of ring cartridge elements are developed and compared. Material properties were determined from the shear specimen tests as a function of frequency and temperature. Using these material properties, numerical predictions of stiffness and damping for cartridge and compression specimens were made and compared with corresponding measurements at different temperatures, with encouraging results.

Ketamine changes the local resting-state functional properties of anesthetized-monkey brain.

PubMed

Rao, Jia-Sheng; Liu, Zuxiang; Zhao, Can; Wei, Rui-Han; Zhao, Wen; Tian, Peng-Yu; Zhou, Xia; Yang, Zhao-Yang; Li, Xiao-Guang

2017-11-01

Ketamine is a well-known anesthetic. 'Recreational' use of ketamine common induces psychosis-like symptoms and cognitive impairments. The acute and chronic effects of ketamine on relevant brain circuits have been studied, but the effects of single-dose ketamine administration on the local resting-state functional properties of the brain remain unknown. In this study, we aimed to assess the effects of single-dose ketamine administration on the brain local intrinsic properties. We used resting-state functional magnetic resonance imaging (rs-fMRI) to explore the ketamine-induced alterations of brain intrinsic properties. Seven adult rhesus monkeys were imaged with rs-fMRI to examine the fractional amplitude of low-frequency fluctuation (fALFF) and regional homogeneity (ReHo) in the brain before and after ketamine injection. Paired comparisons were used to detect the significantly altered regions. Results showed that the fALFF of the prefrontal cortex (p=0.046), caudate nucleus (left side, p=0.018; right side, p=0.025), and putamen (p=0.020) in post-injection stage significantly increased compared with those in pre-injection period. The ReHo of nucleus accumbens (p=0.049), caudate nucleus (p=0.037), and hippocampus (p=0.025) increased after ketamine injection, but that of prefrontal cortex decreased (p<0.05). These findings demonstrated that single-dose ketamine administration can change the regional intensity and synchronism of brain activity, thereby providing evidence of ketamine-induced abnormal resting-state functional properties in primates. This evidence may help further elucidate the effects of ketamine on the cerebral resting status. Copyright © 2017. Published by Elsevier Inc.

Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

PubMed

Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

2016-05-11

A large variety of conceptual three- and fourfold tetraazaporphyrin- and subtetraazaporphyrin-based functional 3D nanocage and nanobarrel structures have been proposed on the basis of in silico design. The designed structures differ in their sizes, topology, porosity, and conjugation properties. The stability of nanocages of Oh symmetry and nanobarrels of D4h symmetry was revealed on the basis of DFT and MD calculations, whereas their optical properties were assessed using a TDDFT approach and a long-range corrected LC-wPBE exchange-correlation functional. It was shown that the electronic structures and vertical excitation energies of the functional nanocage and nanobarrel structures could be easily tuned via their size, topology, and the presence of bridging sp(3) carbon atoms. TDDFT calculations suggest significantly lower excitation energies in fully conjugated nanocages and nanobarrels compared with systems with bridging sp(3) carbon fragments. Based on DFT and TDDFT calculations, the optical properties of the new materials can rival those of known quantum dots and are superior to those of monomeric phthalocyanines and their analogues. The methane gas adsorption properties of the new nanostructures and nanotubes generated by conversion from nanobarrels were studied using an MD simulation approach. The ability to store large quantities of methane (106-216 cm(3) (STP) cm(-3)) was observed in all cases with several compounds being close to or exceeding the DOE target of 180 cm(3) (STP) cm(-3) for material-based methane storage at a pressure of 3.5 MPa and room temperature.

Magnetic, electronic and optical properties of different graphene, BN and BC2N nanoribbons

NASA Astrophysics Data System (ADS)

Guerra, T.; Leite, L.; Azevedo, S.; de Lima Bernardo, B.

2017-04-01

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, form, arrangement of atoms and width of nanoribbons drastically change their properties. However, magnetic, electronic and optical properties of armchair, chevron and sawtooth of graphene, BN and BC2N nanoribbons are not fully understood so far. Here, we make use of first-principles calculations based on the density functional theory (DFT) to investigate the structural, magnetic, electronic and optical properties of nanoribbons of graphene, boron nitride and BC2N with armchair edge, chevron-type and sawtooth forms. The lowest formation energies were found for the armchair and chevron nanoribbons of graphene and boron nitride. We have shown that the imbalance of carbon atoms between different sublattices generates a net magnetic moment. Chevron-type nanoribbons of BC2N and graphene showed a band gap comparable with silicon, and a high light absorption in the visible spectrum when compared to the other configurations.

Impact of geometrical properties on permeability and fluid phase distribution in porous media

NASA Astrophysics Data System (ADS)

Lehmann, P.; Berchtold, M.; Ahrenholz, B.; Tölke, J.; Kaestner, A.; Krafczyk, M.; Flühler, H.; Künsch, H. R.

2008-09-01

To predict fluid phase distribution in porous media, the effect of geometric properties on flow processes must be understood. In this study, we analyze the effect of volume, surface, curvature and connectivity (the four Minkowski functionals) on the hydraulic conductivity and the water retention curve. For that purpose, we generated 12 artificial structures with 800 3 voxels (the units of a 3D image) and compared them with a scanned sand sample of the same size. The structures were generated with a Boolean model based on a random distribution of overlapping ellipsoids whose size and shape were chosen to fulfill the criteria of the measured functionals. The pore structure of sand material was mapped with X-rays from synchrotrons. To analyze the effect of geometry on water flow and fluid distribution we carried out three types of analysis: Firstly, we computed geometrical properties like chord length, distance from the solids, pore size distribution and the Minkowski functionals as a function of pore size. Secondly, the fluid phase distribution as a function of the applied pressure was calculated with a morphological pore network model. Thirdly, the permeability was determined using a state-of-the-art lattice-Boltzmann method. For the simulated structure with the true Minkowski functionals the pores were larger and the computed air-entry value of the artificial medium was reduced to 85% of the value obtained from the scanned sample. The computed permeability for the geometry with the four fitted Minkowski functionals was equal to the permeability of the scanned image. The permeability was much more sensitive to the volume and surface than to curvature and connectivity of the medium. We conclude that the Minkowski functionals are not sufficient to characterize the geometrical properties of a porous structure that are relevant for the distribution of two fluid phases. Depending on the procedure to generate artificial structures with predefined Minkowski functionals, structures differing in pore size distribution can be obtained.

Psychometric Properties of the Quantitative Myasthenia Gravis Score and the Myasthenia Gravis Composite Scale.

PubMed

Barnett, Carolina; Merkies, Ingemar S J; Katzberg, Hans; Bril, Vera

2015-09-02

The Quantitative Myasthenia Gravis Score and the Myasthenia Gravis Composite are two commonly used outcome measures in Myasthenia Gravis. So far, their measurement properties have not been compared, so we aimed to study their psychometric properties using the Rasch model. 251 patients with stable myasthenia gravis were assessed with both scales, and 211 patients returned for a second assessment. We studied fit to the Rasch model at the first visit, and compared item fit, thresholds, differential item functioning, local dependence, person separation index, and tests for unidimensionality. We also assessed test-retest reliability and estimated the Minimal Detectable Change. Neither scale fit the Rasch model (X2p <  0.05). The Myasthenia Gravis Composite had lower discrimination properties than the Quantitative Myasthenia Gravis Scale (Person Separation Index: 0.14 and 0.7). There was local dependence in both scales, as well as differential item functioning for ocular and generalized disease. Disordered thresholds were found in 6(60%) items of the Myasthenia Gravis Composite and in 4(31%) of the Quantitative Myasthenia Gravis Score. Both tools had adequate test-retest reliability (ICCs >0.8). The minimally detectable change was 4.9 points for the Myasthenia Gravis Composite and 4.3 points for the Quantitative Myasthenia Gravis Score. Neither scale fulfilled Rasch model expectations. The Quantitative Myasthenia Gravis Score has higher discrimination than the Myasthenia Gravis Composite. Both tools have items with disordered thresholds, differential item functioning and local dependency. There was evidence of multidimensionality in the QMGS. The minimal detectable change values are higher than previous studies on the minimal significant change. These findings might inform future modifications of these tools.

Study on furundu, a traditional Sudanese fermented roselle (Hibiscus sabdariffa L.) seed: effect on in vitro protein digestibility, chemical composition, and functional properties of the total proteins.

PubMed

Yagoub, Abu El-Gasim A; Mohamed, Babiker E; Ahmed, Abdel Halim R; El Tinay, Abdullahi H

2004-10-06

Furundu, a meat substitute, is traditionally prepared by cooking the karkade (Hibiscus sabdariffa L.) seed and then fermenting it for 9 days. Physicochemical and functional properties of raw and cooked seed and of furundu ferments were analyzed. Furundu preparation resulted in significant changes in karkade seed major nutrients. Total polyphenols and phytic acid were also reduced. The increase in total acidity and fat acidity coupled with a decrease in pH indicates microbial hydrolysis of the major nutrients; proteins, carbohydrates, and fats. In vitro digestibility of the seed proteins reached the maximum value (82.7%) at the sixth day of fermentation, but thereafter it significantly decreased. The effect of furundu preparation on N solubility profiles and functional properties, such as emulsification and foaming properties and other related parameters, is investigated in water and in 1 M NaCl extracts from defatted flour samples. The results show that cooking followed by fermentation affects proteins solubility in water and 1 M NaCl. The foaming capacity (FC) from the flour of raw seed decreased as a result of cooking. Fermentation for 9 days significantly increased the FC of the cooked seed, restoring the inherent value. Foam from fermented samples collapsed more rapidly during a period of 120 min as compared to the foam from raw and cooked karkade seeds; stability in 1 M NaCl was lower as compared to those in water. In water, the emulsion stability (ES) from the fermented samples was significantly higher than that of the raw seed flour. Addition of 1 M NaCl significantly decreased the ES of the fermented samples.

Effect of Target Composition and Sputtering Deposition Parameters on the Functional Properties of Nitrogenized Ag-Permalloy Flexible Thin Films Deposited on Polymer Substrates

PubMed Central

Wang, Qun; Jin, Xin

2018-01-01

We report the first results of functional properties of nitrogenized silver-permalloy thin films deposited on polyethylene terephthalic ester {PETE (C10H8O4)n} flexible substrates by magnetron sputtering. These new soft magnetic thin films have magnetization that is comparable to pure Ni81Fe19 permalloy films. Two target compositions (Ni76Fe19Ag5 and Ni72Fe18Ag10) were used to study the effect of compositional variation and sputtering parameters, including nitrogen flow rate on the phase evolution and surface properties. Aggregate flow rate and total pressure of Ar+N2 mixture was 60 sccm and 0.55 Pa, respectively. The distance between target and the substrate was kept at 100 mm, while using sputtering power from 100–130 W. Average film deposition rate was confirmed at around 2.05 nm/min for argon atmosphere and was reduced to 1.8 nm/min in reactive nitrogen atmosphere. X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, vibrating sample magnetometer, and contact angle measurements were used to characterize the functional properties. Nano sized character of films was confirmed by XRD and SEM. It is found that the grain size was reduced by the formation of nitride phase, which in turns enhanced the magnetization and lowers the coercivity. Magnetic field coupling efficiency limit was determined from 1.6–2 GHz frequency limit. The results of comparable magnetic performance, lowest magnetic loss, and highest surface free energy, confirming that 15 sccm nitrogen flow rate at 115 W is optimal for producing Ag-doped permalloy flexible thin films having excellent magnetic field coupling efficiency. PMID:29562603

Improved dielectric functions in metallic films obtained via template stripping

NASA Astrophysics Data System (ADS)

Hyuk Park, Jong; Nagpal, Prashant; Oh, Sang-Hyun; Norris, David J.

2012-02-01

We compare the dielectric functions of silver interfaces obtained via thermal evaporation with those obtained with template stripping. Ellipsometry measurements show that the smoother template-stripped surfaces exhibit effective dielectric functions with a more negative real component and a smaller imaginary component, implying higher conductivity and less energy loss, respectively. These results agree with the relation between dielectric function and surface roughness derived from combining the effective-medium model and the Drude-Lorentz model. The improvement in the effective dielectric properties shows that metallic films prepared via template stripping can be favorable for applications in electronics, nanophotonics, and plasmonics.

Effect of thermal processing practices on the properties of superplastic Al-Li alloys

NASA Technical Reports Server (NTRS)

Hales, Stephen J.; Lippard, Henry E.

1993-01-01

The effect of thermal processing on the mechanical properties of superplastically formed structural components fabricated from three aluminum-lithium alloys was evaluated. The starting materials consisted of 8090, 2090, and X2095 (Weldalite(TM) 049), in the form of commercial-grade superplastic sheet. The experimental test matrix was designed to assess the impact on mechanical properties of eliminating solution heat treatment and/or cold water quenching from post-forming thermal processing. The extensive hardness and tensile property data compiled are presented as a function of aging temperature, superplastic strain and temper/quench rate for each alloy. The tensile properties of the materials following superplastic forming in two T5-type tempers are compared with the baseline T6 temper. The implications for simplifying thermal processing without degradation in properties are discussed on the basis of the results.

A quantitative index of soil development from field descriptions: Examples from a chronosequence in central California

USGS Publications Warehouse

Harden, J.W.

1982-01-01

A soil development index has been developed in order to quantitatively measure the degree of soil profile development. This index, which combines eight soil field properties with soil thickness, is designed from field descriptions of the Merced River chronosequence in central California. These eight properties are: clay films, texture plus wet consistence, rubification (color hue and chroma), structure, dry consistence, moist consistence, color value, and pH. Other properties described in the field can be added when more soils are studied. Most of the properties change systematically within the 3 m.y. age span of the Merced River chronosequence. The absence of properties on occasion does not significantly affect the index. Individual quantified field properties, as well as the integrated index, are examined and compared as functions of soil depth and age. ?? 1982.

Temperature Dependence of Smectic Liquid Crystals Mixed With Magnetic Nanoparticles

NASA Astrophysics Data System (ADS)

Taylor, Jefferson W.; Kurihara, Lynn K.; Martinez-Miranda, Luz J.

2012-02-01

We investigate the properties of bulk liquid crystal mixed with a magnetic nanoparticle (CoFe) as a function of temperature. We compare our results to those of a heat capacity measurement of Cordoyiannis et al.ootnotetextGeorge Cordoyiannis, Lynn K. Kurihara, Luz J. Martinez-Miranda, Christ Glorieux, and Jan Thoen, Phys. Rev. E 79, 011702 (2009) and compare the way the smectic as a function of temperature the way the nematic behaves. We study how the liquid crystal reorganizes in the presence of the functionalized nanoparticles as a function of temperature and compare it to how it behaves at room temperature.ootnotetextL. J. Mart'inez-Miranda, and Lynn Kurihara, J. Appl. Phys, 105, p. 084305 (2009). The X-rays give rise to three or four peaks whose evolution in temperature varies depending on their origin. In particular the second peak does not seem to vary much with temperature, and can be associated with the first several molecular layers attached to the nanoparticles.

Production of functional pita bread using date seed powder.

PubMed

Platat, Carine; Habib, Hosam M; Hashim, Isameldin Bashir; Kamal, Hina; AlMaqbali, Fatima; Souka, Usama; Ibrahim, Wissam H

2015-10-01

Functional foods represent a novel approach to prevent diet-related diseases. Due to its excellent nutritional and antioxidant properties, date seed was used to develop functional pita bread. Flour was replaced by 5, 10, 15 and 20 % date seed powder. Regular and whole wheat pita breads were the references. Results clearly showed that date seed powder containing bread contained comparable dietary fibers levels as in whole wheat bread and higher levels of flavonoids and phenolics. Date seed powder containing breads were particularly rich in flavan-3-ols whereas reference breads did not contain any of them and only a limited amount of other phenolic compounds. They also exhibited a much higher antioxidant capacity. Additionally, compared to regular bread, acrylamide level was significantly lower in 5 % date seed powder containing bread, and lower in all date seed powder containing breads compared to whole wheat bread. Date seed powder supplemented bread appears as a promising functional ingredient to prevent chronic diseases.

Reference hypernetted chain theory for ferrofluid bilayer: Distribution functions compared with Monte Carlo

NASA Astrophysics Data System (ADS)

Polyakov, Evgeny A.; Vorontsov-Velyaminov, Pavel N.

2014-08-01

Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.

Examining the Screen for Child Anxiety-Related Emotional Disorder-71 as an assessment tool for anxiety in children with high-functioning autism spectrum disorders.

PubMed

van Steensel, Francisca J A; Deutschman, Amber A C G; Bögels, Susan M

2013-11-01

The psychometric properties of a questionnaire developed to assess symptoms of anxiety disorders (SCARED-71) were compared between two groups of children: children with high-functioning autism spectrum disorder and comorbid anxiety disorders (ASD-group; n = 115), and children with anxiety disorders (AD-group; n = 122). Anxiety disorders were established with a semi-structured interview (ADIS-C/P), using child- as well as parent-report. Internal consistency, construct validity, sensitivity, specificity, and discriminant validity of the SCARED-71 was investigated. Results revealed that the psychometric properties of the SCARED-71 for the ASD-group were quite comparable to the AD-group, however, the discriminant validity of the SCARED-71 child-report was less in the ASD-group. Raising the parental cutoffs of the SCARED-71 resulted in higher specificity rates, which suggests that research should focus more on establishing alternative cutoffs for the ASD-population.

Comparative assessment of fluorescent transgene methods for quantitative imaging in human cells.

PubMed

Mahen, Robert; Koch, Birgit; Wachsmuth, Malte; Politi, Antonio Z; Perez-Gonzalez, Alexis; Mergenthaler, Julia; Cai, Yin; Ellenberg, Jan

2014-11-05

Fluorescence tagging of proteins is a widely used tool to study protein function and dynamics in live cells. However, the extent to which different mammalian transgene methods faithfully report on the properties of endogenous proteins has not been studied comparatively. Here we use quantitative live-cell imaging and single-molecule spectroscopy to analyze how different transgene systems affect imaging of the functional properties of the mitotic kinase Aurora B. We show that the transgene method fundamentally influences level and variability of expression and can severely compromise the ability to report on endogenous binding and localization parameters, providing a guide for quantitative imaging studies in mammalian cells. © 2014 Mahen et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

Static properties of ferromagnetic quantum chains: Numerical results and experimental data on two S=1/2 systems (invited)

NASA Astrophysics Data System (ADS)

Kopinga, K.; Delica, T.; Leschke, H.

1990-05-01

New results of a variant of the numerically exact quantum transfer matrix method have been compared with experimental data on the static properties of [C6H11NH3]CuBr3(CHAB), a ferromagnetic system with about 5% easy-plane anisotropy. Above T=3.5 K, the available data on the zero-field heat capacity, the excess heat capacity ΔC=C(B)-C(B=0), and the magnetization are described with an accuracy comparable to the experimental error. Calculations of the spin-spin correlation functions reveal that the good description of the experimental correlation length in CHAB by a classical spin model is largely accidental. The zero-field susceptibility, which can be deduced from these correlation functions, is in fair agreement with the reported experimental data between 4 and 100 K. The method also seems to yield accurate results for the chlorine isomorph, CHAC, a system with about 2% uniaxial anisotropy.

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

Influence of excess diamine on properties of PMR polyimide resins and composites

NASA Technical Reports Server (NTRS)

Hurwitz, F. I.

1980-01-01

By varying the stoichiometry of the reactants in the preparation of PMR polyimide resin, changes occur in molecular weight distribution which influence the rheological properties and thus the processability of the resin, as well as the mechanical properties of the composite. The influence of 1-10 percent molar excess MDA on the molecular weight distribution and rheological properties of an imidized PMR system were exposed. Molecular weight distribution is characterized by gel permeation chromatography of the imidized molding compound; shear viscosity is related to changes in average molecular weight. The thermo-oxidative stability at 600 F, glass transition temperature, flexural and interlaminar shear properties of PMR polyimide/Celion 6000 graphite fiber composites are compared as a function of the percent excess MDA in the monomer reactant mixture.

Electrons on a spherical surface: Physical properties and hollow spherical clusters

NASA Astrophysics Data System (ADS)

Cricchio, Dario; Fiordilino, Emilio; Persico, Franco

2012-07-01

We discuss the physical properties of a noninteracting electron gas constrained to a spherical surface. In particular we consider its chemical potentials, its ionization potential, and its electric static polarizability. All these properties are discussed analytically as functions of the number N of electrons. The trends obtained with increasing N are compared with those of the corresponding properties experimentally measured or theoretically evaluated for quasispherical hollow atomic and molecular clusters. Most of the properties investigated display similar trends, characterized by a prominence of shell effects. This leads to the definition of a scale-invariant distribution of magic numbers which follows a power law with critical exponent -0.5. We conclude that our completely mechanistic and analytically tractable model can be useful for the analysis of self-assembling complex systems.

A low-complexity 2-point step size gradient projection method with selective function evaluations for smoothed total variation based CBCT reconstructions

NASA Astrophysics Data System (ADS)

Song, Bongyong; Park, Justin C.; Song, William Y.

2014-11-01

The Barzilai-Borwein (BB) 2-point step size gradient method is receiving attention for accelerating Total Variation (TV) based CBCT reconstructions. In order to become truly viable for clinical applications, however, its convergence property needs to be properly addressed. We propose a novel fast converging gradient projection BB method that requires ‘at most one function evaluation’ in each iterative step. This Selective Function Evaluation method, referred to as GPBB-SFE in this paper, exhibits the desired convergence property when it is combined with a ‘smoothed TV’ or any other differentiable prior. This way, the proposed GPBB-SFE algorithm offers fast and guaranteed convergence to the desired 3DCBCT image with minimal computational complexity. We first applied this algorithm to a Shepp-Logan numerical phantom. We then applied to a CatPhan 600 physical phantom (The Phantom Laboratory, Salem, NY) and a clinically-treated head-and-neck patient, both acquired from the TrueBeam™ system (Varian Medical Systems, Palo Alto, CA). Furthermore, we accelerated the reconstruction by implementing the algorithm on NVIDIA GTX 480 GPU card. We first compared GPBB-SFE with three recently proposed BB-based CBCT reconstruction methods available in the literature using Shepp-Logan numerical phantom with 40 projections. It is found that GPBB-SFE shows either faster convergence speed/time or superior convergence property compared to existing BB-based algorithms. With the CatPhan 600 physical phantom, the GPBB-SFE algorithm requires only 3 function evaluations in 30 iterations and reconstructs the standard, 364-projection FDK reconstruction quality image using only 60 projections. We then applied the algorithm to a clinically-treated head-and-neck patient. It was observed that the GPBB-SFE algorithm requires only 18 function evaluations in 30 iterations. Compared with the FDK algorithm with 364 projections, the GPBB-SFE algorithm produces visibly equivalent quality CBCT image for the head-and-neck patient with only 180 projections, in 131.7 s, further supporting its clinical applicability.

A low-complexity 2-point step size gradient projection method with selective function evaluations for smoothed total variation based CBCT reconstructions.

PubMed

Song, Bongyong; Park, Justin C; Song, William Y

2014-11-07

The Barzilai-Borwein (BB) 2-point step size gradient method is receiving attention for accelerating Total Variation (TV) based CBCT reconstructions. In order to become truly viable for clinical applications, however, its convergence property needs to be properly addressed. We propose a novel fast converging gradient projection BB method that requires 'at most one function evaluation' in each iterative step. This Selective Function Evaluation method, referred to as GPBB-SFE in this paper, exhibits the desired convergence property when it is combined with a 'smoothed TV' or any other differentiable prior. This way, the proposed GPBB-SFE algorithm offers fast and guaranteed convergence to the desired 3DCBCT image with minimal computational complexity. We first applied this algorithm to a Shepp-Logan numerical phantom. We then applied to a CatPhan 600 physical phantom (The Phantom Laboratory, Salem, NY) and a clinically-treated head-and-neck patient, both acquired from the TrueBeam™ system (Varian Medical Systems, Palo Alto, CA). Furthermore, we accelerated the reconstruction by implementing the algorithm on NVIDIA GTX 480 GPU card. We first compared GPBB-SFE with three recently proposed BB-based CBCT reconstruction methods available in the literature using Shepp-Logan numerical phantom with 40 projections. It is found that GPBB-SFE shows either faster convergence speed/time or superior convergence property compared to existing BB-based algorithms. With the CatPhan 600 physical phantom, the GPBB-SFE algorithm requires only 3 function evaluations in 30 iterations and reconstructs the standard, 364-projection FDK reconstruction quality image using only 60 projections. We then applied the algorithm to a clinically-treated head-and-neck patient. It was observed that the GPBB-SFE algorithm requires only 18 function evaluations in 30 iterations. Compared with the FDK algorithm with 364 projections, the GPBB-SFE algorithm produces visibly equivalent quality CBCT image for the head-and-neck patient with only 180 projections, in 131.7 s, further supporting its clinical applicability.

Chitosan-functionalized silk fibroin 3D scaffold for keratocyte culture.

PubMed

Guan, Linan; Tian, Pei; Ge, Hongyan; Tang, Xianling; Zhang, Hong; Du, Lingling; Liu, Ping

2013-10-01

The goal of this study was to evaluate the potential suitability of an artificial membrane composed of silk fibroin (SF) functionalized by different ratios of chitosan (CS) as a substrate for the stroma of the cornea. Keratocytes were cultured on translucent membranes made of SF and CS with different ratios. The biophysical properties of the silk fibroin and chitosan (SF/CS) membrane were examined. The SF/CS showed tensile strengths that increased as the CS concentration increased, but the physical and mechanical properties of chitosan-functionalized silk fibroin scaffolds weakened significantly compared with those of native corneas. The resulting cell scaffolds were evaluated using western blot in addition to light and electron microscopy. The cell attachment and proliferation on the scaffold were similar to those on a plastic plate. Keratocytes cultured in serum on SF/CS exhibited stellate morphology along with a marked increase in the expression of keratocan compared with identical cultures on tissue culture plastics. The biocompatibility was tested by transplanting the acellular membrane into rabbit corneal stromal pockets. There was no inflammatory complication detected at any time point on the macroscopic level. Taken together, these results indicate that SF/CS holds promise as a substrate for corneal reconstruction.

Development of Acid Functional Groups and Lactones During the Thermal Degradation of Wood and Wood Components

USGS Publications Warehouse

Rutherford, David W.; Wershaw, Robert L.; Reeves, James B.

2008-01-01

Black carbon (pyrogenic materials including chars) in soils has been recognized as a substantial portion of soil organic matter, and has been shown to play a vital role in nutrient cycling; however, little is known concerning the properties of this material. Previous studies have largely been concerned with the creation of high-surface-area materials for use as sorbents. These materials have been manufactured at high temperature and have often been activated. Chars occurring in the environment can be formed over a wide range of temperature. Because it is extremely difficult to isolate black carbon once it has been incorporated in soils, chars produced in the laboratory under controlled conditions can be used to investigate the range of properties possible for natural chars. This report shows that charring conditions (temperature and time) have substantial impact on the acid functional group and lactone content of chars. Low temperatures (250?C) and long charring times (greater than 72 hours) produce chars with the highest acid functional group and lactone content. The charring of cellulose appears to be responsible for the creation of the acid functional group and lactones. The significance of this study is that low-temperature chars can have acid functional group contents comparable to humic materials (as high as 8.8 milliequivalents per gram). Acid functional group and lactone content decreases as charring temperature increases. The variation in formation conditions expected under natural fire conditions will result in a wide range of sorption properties for natural chars which are an important component of soil organic matter. By controlling the temperature and duration of charring, it is possible to tailor the sorption properties of chars, which may be used as soil amendments.

Bandwagon effects and error bars in particle physics

NASA Astrophysics Data System (ADS)

Jeng, Monwhea

2007-02-01

We study historical records of experiments on particle masses, lifetimes, and widths, both for signs of expectation bias, and to compare actual errors with reported error bars. We show that significant numbers of particle properties exhibit "bandwagon effects": reported values show trends and clustering as a function of the year of publication, rather than random scatter about the mean. While the total amount of clustering is significant, it is also fairly small; most individual particle properties do not display obvious clustering. When differences between experiments are compared with the reported error bars, the deviations do not follow a normal distribution, but instead follow an exponential distribution for up to ten standard deviations.

Theoretical study of turbulent channel flow - Bulk properties, pressure fluctuations, and propagation of electromagnetic waves

NASA Technical Reports Server (NTRS)

Canuto, V. M.; Hartke, G. J.; Battaglia, A.; Chasnov, J.; Albrecht, G. F.

1990-01-01

In this paper, we apply two theoretical turbulence models, DIA and the recent GISS model, to study properties of a turbulent channel flow. Both models provide a turbulent kinetic energy spectral function E(k) as the solution of a non-linear equation; the two models employ the same source function but different closures. The source function is characterized by a rate n sub s (k) which is derived from the complex eigenvalues of the Orr-Sommerfeld (OS) equation in which the basic flow is taken to be of a Poiseuille type. The O-S equation is solved for a variety of Reynolds numbers corresponding to available experimental data. A physical argument is presented whereby the central line velocity characterizing the basic flow, U0 sup L, is not to be identified with the U0 appearing in the experimental Reynolds number. The theoretical results are compared with two types of experimental data: (1) turbulence bulk properties, and (2) properties that depend strongly on the structure of the turbulence spectrum at low wave numbers. The only existing analytical expression for Pi (k) cannot be used in the present case because it applies to the case of a flat plate, not a finite channel.

Comparison on graphite, graphene oxide and reduced graphene oxide: Synthesis and characterization

NASA Astrophysics Data System (ADS)

Hidayah, N. M. S.; Liu, Wei-Wen; Lai, Chin-Wei; Noriman, N. Z.; Khe, Cheng-Seong; Hashim, U.; Lee, H. Cheun

2017-10-01

Graphene oxide (GO) and reduced graphene oxide (RGO) are known to have superior properties for various applications. This work compares the properties of GO and RGO with graphite. GO was prepared by using Improved Hummer's method whereas the produced GO was subjected to chemical reduction with the use of hydrazine hydrate. Graphite, GO and RGO had different morphologies, quality, functionalized groups, UV-Vis absorption peaks and crystallinity. With the removal of oxygen-containing functional group during reduction for RGO, the quality of samples was decreased due to higher intensity of D band than G band was seen in Raman results. In addition, platelet-like surface can be observed on the surface of graphite as compared to GO and RGO where wrinkled and layered flakes, and crumpled thin sheets were observed on GO and RGO surface respectively. Fourier Transform Infra-Red (FTIR) analysis showed the presence of abundant oxygen-containing functional groups in GO as compared to RGO and graphite. The characteristic peaks at 26.62°, 9.03° and 24.10° for graphite, GO and RGO, respectively, can be detected from X-Ray diffraction (XRD). Furthermore, the reduction also caused red shift at 279nm from 238nm, as obtained from ultraviolet visible (UV-Vis) analysis. The results proved that GO was successfully oxidized from graphite whereas RGO was effectively reduced from GO.

Microencapsulation of islets within alginate/poly(ethylene glycol) gels cross-linked via Staudinger ligation

PubMed Central

Hall, Kristina K.; Gattás-Asfura, Kerim M.; Stabler, Cherie L.

2010-01-01

Functionalized alginate and PEG polymers were used to generate covalently linked alginate-PEG (XAlgPEG) microbeads of high stability. The cell-compatible Staudinger ligation scheme was used to chemoselectively cross-link phosphine-terminated poly(ethylene glycol) (PEG) to azide-functionalized alginate, resulting in XAlgPEG hydrogels. XAlgPEG microbeads were formed by co-incubation of the two polymers, followed by ionic cross-linking of the alginate using barium ions. The enhanced stability and gel properties of the resulting XAlgPEG microbeads, as well as the compatibility of these polymers for the encapsulation of islets and beta cells lines, were investigated. Our data show that XAlgPEG microbeads exhibit superior resistance to osmotic swelling compared to traditional barium cross-linked alginate (Ba-Alg) beads, with a 5-fold reduction in observed swelling, as well as resistance to dissolution via chelation solution. Diffusion and porosity studies found XAlgPEG beads to exhibit properties comparable to standard Ba-Alg. Our data found XAlgPEG microbeads to be highly cell compatible with insulinoma cell lines, as well as rat and human pancreatic islets, where the viability and functional assessment of cells within XAlgPEG were comparable to Ba-Alg controls. The remarkable improved stability, as well as demonstrated cellular compatibility, of XAlgPEG hydrogels makes them an appealing option for a wide variety of tissue engineering applications. PMID:20654745

Linear response and correlation of a self-propelled particle in the presence of external fields

NASA Astrophysics Data System (ADS)

Caprini, Lorenzo; Marini Bettolo Marconi, Umberto; Vulpiani, Angelo

2018-03-01

We study the non-equilibrium properties of non interacting active Ornstein-Uhlenbeck particles (AOUP) subject to an external nonuniform field using a Fokker-Planck approach with a focus on the linear response and time-correlation functions. In particular, we compare different methods to compute these functions including the unified colored noise approximation (UCNA). The AOUP model, described by the position of the particle and the active force acting on it, is usually mapped into a Markovian process, describing the motion of a fictitious passive particle in terms of its position and velocity, where the effect of the activity is transferred into a position-dependent friction. We show that the form of the response function of the AOUP depends on whether we put the perturbation on the position and keep unperturbed the active force in the original variables or perturb the position and maintain unperturbed the velocity in the transformed variables. Indeed, as a result of the change of variables the perturbation on the position becomes a perturbation both on the position and on the fictitious velocity. We test these predictions by considering the response for three types of convex potentials: quadratic, quartic and double-well potential. Moreover, by comparing the response of the AOUP model with the corresponding response of the UCNA model we conclude that although the stationary properties are fairly well approximated by the UCNA, the non equilibrium properties are not, an effect which is not negligible when the persistence time is large.

Influence of putrescine and carnauba wax on functional and sensory quality of pomegranate (Punica granatum L.) fruits during storage.

PubMed

Barman, Kalyan; Asrey, Ram; Pal, R K; Kaur, Charanjit; Jha, S K

2014-01-01

Functional properties (anthocyanins, antioxidant, ascorbic acid and tannin) and sensory score were determined in pomegranate fruits at two storage temperatures (3 and 5 °C) after treatment with 2 mM putrescine and 1 : 10 carnauba wax (carnauba wax : water). The treatments (putrescine and carnauba wax) were given by immersion method followed by storage up to 60 days. Both treatments retained significantly higher anthocyanins, antioxidant, ascorbic acid, tannin and sensory qualities as compared with control fruits under both the storage conditions. Combined application of putrescine + carnauba wax showed better response in retaining functional properties than putrescine treated or nontreated fruits. The impacts of putrescine and carnauba wax treatments were found more pronounced after 30 days at 3-5 °C storage temperature in retaining functional and sensory qualities. After 60 days of storage, putrescine + carnauba wax retained about 25% higher antioxidant activity both at 3 and 5 °C storage temperatures.

Increased NIH 3T3 fibroblast functions on cell culture dishes which mimic the nanometer fibers of natural tissues.

PubMed

Bhardwaj, Garima; Webster, Thomas J

2015-01-01

Traditional flat tissue cell culture dishes have consisted of polystyrene treated with plasma gases for growing, subculturing, and studying cell behavior in vitro. However, increasingly it has been observed that mimicking natural tissue properties (such as chemistry, three-dimensional structure, mechanical properties, etc) in vitro can lead to a better correlation of in vitro to in vivo cellular functions. The following studies compared traditional NIH 3T3 fibroblasts' functions on XanoMatrix scaffolds to standard tissue culture polystyrene. Results found significantly greater fibroblast adhesion and proliferation on XanoMatrix cell culture dishes which mimic the nanoscale geometry of natural tissue fibers with true, tortuous fiber beds creating a robust, consistent, and versatile growth platform. In this manner, this study supports that cell culture dishes which mimic features of natural tissues should be continually studied for a wide range of applications in which mimicking natural cellular functions are important.

Effect of Pentacene-dielectric Affinity on Pentacene Thin Film Growth Morphology in Organic Field-effect Transistors

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

S Kim; M Jang; H Yang

2011-12-31

Organic field-effect transistors (OFETs) are fabricated by depositing a thin film of semiconductor on the functionalized surface of a SiO{sub 2} dielectric. The chemical and morphological structures of the interface between the semiconductor and the functionalized dielectric are critical for OFET performance. We have characterized the effect of the affinity between semiconductor and functionalized dielectric on the properties of the semiconductor-dielectric interface. The crystalline microstructure/nanostructure of the pentacene semiconductor layers, grown on a dielectric substrate that had been functionalized with either poly(4-vinyl pyridine) or polystyrene (to control hydrophobicity), and grown under a series of substrate temperatures and deposition rates, weremore » characterized by X-ray diffraction, photoemission spectroscopy, and atomic force microscopy. By comparing the morphological features of the semiconductor thin films with the device characteristics (field-effect mobility, threshold voltage, and hysteresis) of the OFET devices, the effect of affinity-driven properties on charge modulation, charge trapping, and charge carrier transport could be described.« less

Regional TEC dynamic modeling based on Slepian functions

NASA Astrophysics Data System (ADS)

Sharifi, Mohammad Ali; Farzaneh, Saeed

2015-09-01

In this work, the three-dimensional state of the ionosphere has been estimated by integrating the spherical Slepian harmonic function and Kalman filter. The spherical Slepian harmonic functions have been used to establish the observation equations because of their properties in local modeling. Spherical harmonics are poor choices to represent or analyze geophysical processes without perfect global coverage but the Slepian functions afford spatial and spectral selectivity. The Kalman filter has been utilized to perform the parameter estimation due to its suitable properties in processing the GPS measurements in the real-time mode. The proposed model has been applied to the real data obtained from the ground-based GPS observations across some portion of the IGS network in Europe. Results have been compared with the estimated TECs by the CODE, ESA, IGS centers and IRI-2012 model. The results indicated that the proposed model which takes advantage of the Slepian basis and Kalman filter is efficient and allows for the generation of the near-real-time regional TEC map.

Network analysis of mesoscale optical recordings to assess regional, functional connectivity.

PubMed

Lim, Diana H; LeDue, Jeffrey M; Murphy, Timothy H

2015-10-01

With modern optical imaging methods, it is possible to map structural and functional connectivity. Optical imaging studies that aim to describe large-scale neural connectivity often need to handle large and complex datasets. In order to interpret these datasets, new methods for analyzing structural and functional connectivity are being developed. Recently, network analysis, based on graph theory, has been used to describe and quantify brain connectivity in both experimental and clinical studies. We outline how to apply regional, functional network analysis to mesoscale optical imaging using voltage-sensitive-dye imaging and channelrhodopsin-2 stimulation in a mouse model. We include links to sample datasets and an analysis script. The analyses we employ can be applied to other types of fluorescence wide-field imaging, including genetically encoded calcium indicators, to assess network properties. We discuss the benefits and limitations of using network analysis for interpreting optical imaging data and define network properties that may be used to compare across preparations or other manipulations such as animal models of disease.

First-principles calculations on the four phases of BaTiO3.

PubMed

Evarestov, Robert A; Bandura, Andrei V

2012-04-30

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO(3) crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO(3). A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. Copyright © 2012 Wiley Periodicals, Inc.

Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane; Grosdidier, Benoît; Makradi, Ahmed; Belouettar, Salim

2012-03-01

Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret and discuss the ionic structure. The interactions between ions are described by a new accurate pair potential built within the pseudopotential formalism and the linear response theory. The calculated structure factor that reflects the main information on the local atomic order in liquids is compared to diffraction measurements. Having some confidence in the ability of this pair potential to give a good representation of the atomic structure, we then focused our attention on the investigation of the atomic transport properties through the MD computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula (for the first time to our knowledge for liquid tin) we determine the macroscopic transport properties from the corresponding microscopic time autocorrelation functions. The selfdiffusion coefficient and the shear viscosity as functions of temperature are found to be in good agreement with the experimental data.

Quantum critical singularities in two-dimensional metallic XY ferromagnets

NASA Astrophysics Data System (ADS)

Varma, Chandra M.; Gannon, W. J.; Aronson, M. C.; Rodriguez-Rivera, J. A.; Qiu, Y.

2018-02-01

An important problem in contemporary physics concerns quantum-critical fluctuations in metals. A scaling function for the momentum, frequency, temperature, and magnetic field dependence of the correlation function near a 2D-ferromagnetic quantum-critical point (QCP) is constructed, and its singularities are determined by comparing to the recent calculations of the correlation functions of the dissipative quantum XY model (DQXY). The calculations are motivated by the measured properties of the metallic compound YFe2Al10 , which is a realization of the DQXY model in 2D. The frequency, temperature, and magnetic field dependence of the scaling function as well as the singularities measured in the experiments are given by the theory without adjustable exponents. The same model is applicable to the superconductor-insulator transitions, classes of metallic AFM-QCPs, and as fluctuations of the loop-current ordered state in hole-doped cuprates. The results presented here lend credence to the solution found for the 2D-DQXY model and its applications in understanding quantum-critical properties of diverse systems.

Koopmans-Compliant Spectral Functionals for Extended Systems

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Colonna, Nicola; Ferretti, Andrea; Marzari, Nicola

2018-04-01

Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imposed on each charged excitation, i.e., on changing the occupation of any orbital in the system, while accounting for screening and relaxation from all other electrons. In this work, we discuss the theoretical formulation and the practical implementation of this formalism to the case of extended systems, where a third condition, the localization of Koopmans's orbitals, proves crucial to reach seamlessly the thermodynamic limit. We illustrate the formalism by first studying one-dimensional molecular systems of increasing length. Then, we consider the band gaps of 30 paradigmatic solid-state test cases, for which accurate experimental and computational results are available. The results are found to be comparable with the state of the art in many-body perturbation theory, notably using just a functional formulation for spectral properties and the generalized-gradient approximation for the exchange and correlation functional.

Collagen/heparin sulfate scaffolds fabricated by a 3D bioprinter improved mechanical properties and neurological function after spinal cord injury in rats.

PubMed

Chen, Chong; Zhao, Ming-Liang; Zhang, Ren-Kun; Lu, Gang; Zhao, Chang-Yu; Fu, Feng; Sun, Hong-Tao; Zhang, Sai; Tu, Yue; Li, Xiao-Hong

2017-05-01

Effective treatments promoting axonal regeneration and functional recovery for spinal cord injury (SCI) are still in the early stages of development. Most approaches have been focused on providing supportive substrates for guiding neurons and overcoming the physical and chemical barriers to healing that arise after SCI. Although collagen has become a promising natural substrate with good compatibility, its low mechanical properties restrict its potential applications. The mechanical properties mainly rely on the composition and pore structure of scaffolds. For the composition of a scaffold, we used heparin sulfate to react with collagen by crosslinking. For the structure, we adopted a three-dimensional (3D) printing technology to fabricate a scaffold with a uniform pore distributions. We observed that the internal structure of the scaffold printed with a 3D bioprinter was regular and porous. We also found that both the compression modulus and strengths of the scaffold were significantly enhanced by the collagen/heparin sulfate composition compared to a collagen scaffold. Meanwhile, the collagen/heparin sulfate scaffold presented good biocompatibility when it was co-cultured with neural stem cells in vitro. We also demonstrated that heparin sulfate modification significantly improved bFGF immobilization and absorption to the collagen by examining the release kinetics of bFGF from scaffolds. Two months after implantating the scaffold into transection lesions in T10 of the spinal cord in rats, the collagen/heparin sulfate group demonstrated significant recovery of locomotor function and according to electrophysiological examinations. Parallel to functional recovery, collagen/heparin sulfate treatment further ameliorated the pathological process and markedly increased the number of neurofilament (NF) positive cells compared to collagen treatment alone. These data suggested that a collagen/heparin sulfate scaffold fabricated by a 3D bioprinter could enhance the mechanical properties of collagen and provide continuous guidance channels for axons, which would improve the neurological function after SCI. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1324-1332, 2017. © 2017 Wiley Periodicals, Inc.

Evaluation of Electrospun Nanofiber-Anchored Silicone for the Degenerative Intervertebral Disc

PubMed Central

Riahanizad, S.

2017-01-01

The nucleus pulposus (NP) substitution by polymeric gel is one of the promising techniques for the repair of the degenerative intervertebral disc (IVD). Silicone gel is one of the potential candidates for a NP replacement material. Electrospun fiber anchorage to silicone disc, referred as ENAS disc, may not only improve the biomechanical performances of the gel but it can also improve restoration capability of the gel, which is unknown. This study successfully produced a novel process to anchor any size and shape of NP gel with electrospun fiber mesh. Viscoelastic properties of silicone and ENAS disc were measured using standard experimental techniques and compared with the native tissue properties. Ex vivo mechanical tests were conducted on ENAS disc-implanted rabbit tails to the compare the mechanical stability between intact and ENAS implanted spines. This study found that viscoelastic properties of ENAS disc are higher than silicone disc and comparable to the viscoelastic properties of human NP. The ex vivo studies found that the ENAS disc restore the mechanical functionality of rabbit tail spine, after discectomy of native NP and replacing the NP by ENAS disc. Therefore, the PCL ENF mesh anchoring technique to a NP implant can have clinical potential. PMID:29181144

The pyroelectric properties of TGS for application in infrared detection

NASA Technical Reports Server (NTRS)

Kroes, R. L.; Reiss, D.

1981-01-01

The pyroelectric property of triglycine sulfate and its application in the detection of infrared radiation are described. The detectivities of pyroelectric detectors and other types of infrared detectors are compared. The thermal response of a pyroelectric detector element and the resulting electrical response are derived in terms of the material parameters. The noise sources which limit the sensitivity of pyroelectric detectors are described, and the noise equivalent power for each noise source is given as a function of frequency and detector area.

The Location-Specific Role of Proteoglycans in the Flexor Carpi Ulnaris Tendon

PubMed Central

Buckley, Mark R.; Huffman, George R.; Iozzo, Renato V.; Birk, David E.; Soslowsky, Louis J.

2015-01-01

Tendons like the flexor carpi ulnaris (FCU) that contain region-specific distributions of proteoglycans (PGs) as a result of the heterogeneous, multi-axial loads they are subjected to in vivo provide valuable models for understanding structure-function relationships in connective tissues. However, the contributions of specific PGs to FCU tendon mechanical properties are unknown. Therefore, the objective of this study was to determine how the location-dependent, viscoelastic mechanical properties of the FCU tendon are impacted individually by PG-associated glycosaminoglycans (GAGs) and by two small leucine-rich proteoglycans (SLRPs), biglycan and decorin. Full length FCU tendons from biglycan- and decorin-null mice were compared to wild type mice to evaluate the effects of specific SLRPs, while chondroitinase ABC digestion of isolated specimens removed from the tendon midsubstance was used to determine how chontroitin/dermatan sulfate (CS/DS) GAGs impact mechanics in mature FCU tendons. A novel combined genetic knockout/ digestion technique also was employed to compare SLRP-null and wild-type tendons in the absence of CS/DS GAGs that may impact properties in the mature state. In all genotypes, mechanical properties in the FCU tendon midsubstance were not affected by GAG digestion. Full-length tendons exhibited complex, multi-axial deformation under tension that may be associated with their in vivo loading environment. Mechanical properties were adversely affected by the absence of biglycan, and a decreased modulus localized in the center of the tendon was measured. These results help elucidate the role that local alterations in proteoglycan levels may play in processes that adversely impact tendon functionality including injury and pathology. PMID:23941206

Application of information theory to the design of line-scan imaging systems

NASA Technical Reports Server (NTRS)

Huck, F. O.; Park, S. K.; Halyo, N.; Stallman, S.

1981-01-01

Information theory is used to formulate a single figure of merit for assessing the performance of line scan imaging systems as a function of their spatial response (point spread function or modulation transfer function), sensitivity, sampling and quantization intervals, and the statistical properties of a random radiance field. Computational results for the information density and efficiency (i.e., the ratio of information density to data density) are intuitively satisfying and compare well with experimental and theoretical results obtained by earlier investigators concerned with the performance of TV systems.

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

Megala, M.; Rajkumar, Beulah J. M., E-mail: beulah-rajkumar@yahoo.co.in

The electronic and optical transfer properties of Benzene, Benzoic Acid (BA), Nitrobenzene (NB) and Para Nitro Benzoic Acid (PNBA) at ground and first excited state has been investigated by the Density functional theory (DFT)and Time Dependent Density Functional Theory (TDDFT) using SVWN functional/3-21G basis set respectively. Possible intra-molecular charge transfer and n to π* transitions in the ground and the first excitation states have been predicted by the molecular orbitals and the Natural Bond Orbital (NBO) analysis. The simulated absorption spectra have been generated and the result compared with existing experimental results.

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

Fredrickson, James K.

In synthetic ecology, a nascent offshoot of synthetic biology, scientists aim to design and construct microbial communities with desirable properties. Such mixed populations of microorganisms can simultaneously perform otherwise incompatible functions. Compared with individual organisms, they can also better resist losses in function as a result of environmental perturbation or invasion by other species. Synthetic ecology may thus be a promising approach for developing robust, stable biotechnological processes, such as the conversion of cellulosic biomass to biofuels. However, achieving this will require detailed knowledge of the principles that guide the structure and function of microbial communities.

Biointerfacial Property of Plasma-Treated Single-Walled Carbon Nanotube Film Electrodes for Electrochemical Biosensors

NASA Astrophysics Data System (ADS)

Kim, Joon Hyub; Lee, Jun-Yong; Jin, Joon-Hyung; Park, Eun Jin; Min, Nam Ki

2013-01-01

The single-walled carbon nanotube (SWCNT)-based thin film was spray-coated on the Pt support and functionalized using O2 plasma. The effects of plasma treatment on the biointerfacial properties of the SWCNT films were analyzed by cyclic voltammogram (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV). The plasma-functionalized (pf) SWCNT electrodes modified with Legionella pneumophila-specific probe DNA strands showed a much higher peak current and a smaller peak separation in differential pulse voltammetry and a lower charge transfer resistance, compared to the untreated samples. These results suggest that the pf-SWCNT films have a better electrocatalytic character and an electron transfer capability faster than the untreated SWCNTs, due to the fact that the oxygen-containing functional groups promote direct electron transfer in the biointerfacial region of the electrocatalytic activity of redox-active biomolecules.

Architecture, Assembly, and Emerging Applications of Branched Functional Polyelectrolytes and Poly(ionic liquid)s.

PubMed

Xu, Weinan; Ledin, Petr A; Shevchenko, Valery V; Tsukruk, Vladimir V

2015-06-17

Branched polyelectrolytes with cylindrical brush, dendritic, hyperbranched, grafted, and star architectures bearing ionizable functional groups possess complex and unique assembly behavior in solution at surfaces and interfaces as compared to their linear counterparts. This review summarizes the recent developments in the introduction of various architectures and understanding of the assembly behavior of branched polyelectrolytes with a focus on functional polyelectrolytes and poly(ionic liquid)s with responsive properties. The branched polyelectrolytes and poly(ionic liquid)s interact electrostatically with small molecules, linear polyelectrolytes, or other branched polyelectrolytes to form assemblies of hybrid nanoparticles, multilayer thin films, responsive microcapsules, and ion-conductive membranes. The branched structures lead to unconventional assemblies and complex hierarchical structures with responsive properties as summarized in this review. Finally, we discuss prospectives for emerging applications of branched polyelectrolytes and poly(ionic liquid)s for energy harvesting and storage, controlled delivery, chemical microreactors, adaptive surfaces, and ion-exchange membranes.

Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion

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

Yükçü, Niyazi

Gaussian type orbitals (GTOs), which are one of the types of exponential type orbitals (ETOs), are used usually as basis functions in the multi-center atomic and molecular integrals to better understand physical and chemical properties of matter. In the Fourier transform method (FTM), basis functions have not simplicity to make mathematical operations, but their Fourier transforms are easier to use. In this work, with the help of FTM, Rayleigh expansion and some properties of unnormalized GTOs, we present new mathematical results for the Fourier transform of GTOs in terms of Laguerre polynomials, hypergeometric and Whittaker functions. Physical and analytical propertiesmore » of GTOs are discussed and some numerical results have been given in a table. Finally, we compare our mathematical results with the other known literature results by using a computer program and details of evaluation are presented.« less

APTS and rGO co-functionalized pyrenated fluorescent nanonets for representative vapor phase nitroaromatic explosive detection.

PubMed

Guo, Linjuan; Zu, Baiyi; Yang, Zheng; Cao, Hongyu; Zheng, Xuefang; Dou, Xincun

2014-01-01

For the first time, flexible PVP/pyrene/APTS/rGO fluorescent nanonets were designed and synthesized via a one-step electrospinning method to detect representative subsaturated nitroaromatic explosive vapor. The functional fluorescent nanonets, which were highly stable in air, showed an 81% quenching efficiency towards TNT vapor (∼10 ppb) with an exposure time of 540 s at room temperature. The nice performance of the nanonets was ascribed to the synergistic effects induced by the specific adsorption properties of APTS, the fast charge transfer properties and the effective π-π interaction with pyrene and TNT of rGO. Compared to the analogues of TNT, the PVP/pyrene/APTS/rGO nanonets showed notable selectivity towards TNT and DNT vapors. The explored functionalization method opens up brand new insight into sensitive and selective detection of vapor phase nitroaromatic explosives.

Photopolarimetry of scattering surfaces and their interpretation by computer model

NASA Technical Reports Server (NTRS)

Wolff, M.

1979-01-01

Wolff's computer model of a rough planetary surface was simplified and revised. Close adherence to the actual geometry of a pitted surface and the inclusion of a function for diffuse light resulted in a quantitative model comparable to observations by planetary satellites and asteroids. A function is also derived to describe diffuse light emitted from a particulate surface. The function is in terms of the indices of refraction of the surface material, particle size, and viewing angles. Computer-generated plots describe the observable and theoretical light components for the Moon, Mercury, Mars and a spectrum of asteroids. Other plots describe the effects of changing surface material properties. Mathematical results are generated to relate the parameters of the negative polarization branch to the properties of surface pitting. An explanation is offered for the polarization of the rings of Saturn, and the average diameter of ring objects is found to be 30 to 40 centimeters.

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

A three-prong strategy to develop functional food using protein isolates recovered from chicken processing by-products with isoelectric solubilization/precipitation.

PubMed

Tahergorabi, Reza; Sivanandan, Litha; Beamer, Sarah K; Matak, Kristen E; Jaczynski, Jacek

2012-09-01

Skin-on bone-in chicken drumsticks were processed with isoelectric solubilization/precipitation to recover muscle proteins. The drumsticks were used as a model for dark chicken meat processing by-products. The main objective of this study was conversion of dark chicken meat processing by-products to restructured functional food product. An attempt was made to develop functional food product that would resemble respective product made from boneless skinless chicken breast meat. A three-prong strategy to address diet-driven cardiovascular disease (CVD)with a functional food was used in this study. The strategy included addition of three ingredients with well-documented cardiovascular benefits: (i) ω-3 polyunsaturated fatty acid-rich oil (flaxseed-algae, 9:1); (ii) soluble fiber; and (iii) salt substitute. Titanium dioxide, potato starch, polyphosphate, and transglutaminase were also added. The batters were formulated and cooked resulting in heat-set gels. Color (L*a*b*), texture (torsion test, Kramer shear test, and texture profile analysis), thermal denaturation (differential scanning calorimetry), and gelation (dynamic rheology) of chicken drumstick gels and chicken breast gels were determined and compared. Chicken drumstick gels generally had comparable color and texture properties to the gels made from chicken breast meat. The endothermic transition (thermal denaturation) of myosin was more pronounced and gelation properties were better for the drumstick gels. This study demonstrated a feasibility to develop functional food made of muscle proteins recovered with isoelectric solubilization/precipitation from low-value dark chicken meat processing by-products. The functional food developed in this study was enriched with CVD-beneficial nutrients and had comparable instrumental quality attributes to respective products made of chicken breast meat. Although the results of this study point towards the potential for a novel, marketable functional food product, sensory tests and storage stability study are recommended. Copyright © 2012 Society of Chemical Industry.

Test-retest reliability of fMRI-based graph theoretical properties during working memory, emotion processing, and resting state.

PubMed

Cao, Hengyi; Plichta, Michael M; Schäfer, Axel; Haddad, Leila; Grimm, Oliver; Schneider, Michael; Esslinger, Christine; Kirsch, Peter; Meyer-Lindenberg, Andreas; Tost, Heike

2014-01-01

The investigation of the brain connectome with functional magnetic resonance imaging (fMRI) and graph theory analyses has recently gained much popularity, but little is known about the robustness of these properties, in particular those derived from active fMRI tasks. Here, we studied the test-retest reliability of brain graphs calculated from 26 healthy participants with three established fMRI experiments (n-back working memory, emotional face-matching, resting state) and two parcellation schemes for node definition (AAL atlas, functional atlas proposed by Power et al.). We compared the intra-class correlation coefficients (ICCs) of five different data processing strategies and demonstrated a superior reliability of task-regression methods with condition-specific regressors. The between-task comparison revealed significantly higher ICCs for resting state relative to the active tasks, and a superiority of the n-back task relative to the face-matching task for global and local network properties. While the mean ICCs were typically lower for the active tasks, overall fair to good reliabilities were detected for global and local connectivity properties, and for the n-back task with both atlases, smallworldness. For all three tasks and atlases, low mean ICCs were seen for the local network properties. However, node-specific good reliabilities were detected for node degree in regions known to be critical for the challenged functions (resting-state: default-mode network nodes, n-back: fronto-parietal nodes, face-matching: limbic nodes). Between-atlas comparison demonstrated significantly higher reliabilities for the functional parcellations for global and local network properties. Our findings can inform the choice of processing strategies, brain atlases and outcome properties for fMRI studies using active tasks, graph theory methods, and within-subject designs, in particular future pharmaco-fMRI studies. © 2013 Elsevier Inc. All rights reserved.

An exact collisionless equilibrium for the Force-Free Harris Sheet with low plasma beta

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

Allanson, O., E-mail: oliver.allanson@st-andrews.ac.uk; Neukirch, T., E-mail: tn3@st-andrews.ac.uk; Wilson, F., E-mail: fw237@st-andrews.ac.uk

We present a first discussion and analysis of the physical properties of a new exact collisionless equilibrium for a one-dimensional nonlinear force-free magnetic field, namely, the force-free Harris sheet. The solution allows any value of the plasma beta, and crucially below unity, which previous nonlinear force-free collisionless equilibria could not. The distribution function involves infinite series of Hermite polynomials in the canonical momenta, of which the important mathematical properties of convergence and non-negativity have recently been proven. Plots of the distribution function are presented for the plasma beta modestly below unity, and we compare the shape of the distribution functionmore » in two of the velocity directions to a Maxwellian distribution.« less

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

2008-09-01

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

Sensitive skin at menopause; dew point and electrometric properties of the stratum corneum.

PubMed

Paquet, F; Piérard-Franchimont, C; Fumal, I; Goffin, V; Paye, M; Piérard, G E

1998-01-12

A number of menopausal women experience skin sensitive to various environmental threats. Two panels of 15 menopausal women on or without HRT were compared. We studied the response of their stratum corneum to variations in environmental humidity, either in air or in response to an emollient. Environment dew point and electrometric measurements on the skin were recorded to search for correlations. Data show that the baseline stratum corneum hydration is influenced by the dew point. HRT improves the barrier function of the skin. The use of emollient further extends the improvement in the functional properties of skin in menopausal women. Both HRT and an emollient can counteract in part some of the deleterious effects of cold and dry weather.

Effect of polyoxyethylene sorbitan esters and sodium caseinate on physicochemical properties of palm-based functional lipid nanodispersions.

PubMed

Cheong, Jean Ne; Mirhosseini, Hamed; Tan, Chin Ping

2010-06-01

The main objective of the present study was to investigate the effect of polyoxyethylene sorbitan esters and sodium caseinate on physicochemical properties of palm-based functional lipid nanodispersions prepared by the emulsification-evaporation technique. The results indicated that the average droplet size increased significantly (P < 0.05) by increasing the chain length of fatty acids and also by increasing the hydrophile-lipophile balance value. Among the prepared nanodispersions, the nanoemulsion containing Polysorbate 20 showed the smallest average droplet size (202 nm) and narrowest size distribution for tocopherol-tocotrienol nanodispersions, while sodium caseinate-stabilized nanodispersions containing carotenoids had the largest average droplet size (386 nm), thus indicating a greater emulsifying role for Polysorbate 20 compared with sodium caseinate.

Structure factor and radial distribution function of some liquid lanthanides using charged hard sphere

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2017-05-01

The structure factor S(q) and radial distribution function g(r) play vital role to study the various structural properties like electronic, dynamic, magnetic etc. The present paper deals with the structural studies of foresaid properties using our newly constructed parameter free model potential with the Charged Hard Sphere (CHS) approximation. The local field correction due to Sarkar et al. is used to incorporate exchange and correlation among the conduction electrons in dielectric screening. Here we report the S(q) and g(r) for some liquid lanthanides viz: La, Ce, Pr, Nd and Eu. Present computed results are compared with the available experimental data. Lastly we found that our parameter free model potential successfully explains the structural propertiesof4fliquidlanthanides.

Characterizing the macro and micro mechanical properties of scaffolds for rotator cuff repair.

PubMed

Smith, Richard D J; Zargar, Nasim; Brown, Cameron P; Nagra, Navraj S; Dakin, Stephanie G; Snelling, Sarah J B; Hakimi, Osnat; Carr, Andrew

2017-11-01

Retearing after rotator cuff surgery is a major clinical problem. Numerous scaffolds are being used to try to reduce retear rates. However, few have demonstrated clinical efficacy. We hypothesize that this lack of efficacy is due to insufficient mechanical properties. Therefore, we compared the macro and nano/micro mechanical properties of 7 commercially available scaffolds to those of the human supraspinatus tendons, whose function they seek to restore. The clinically approved scaffolds tested were X-Repair, LARS ligament, Poly-Tape, BioFiber, GraftJacket, Permacol, and Conexa. Fresh frozen cadaveric human supraspinatus tendon samples were used. Macro mechanical properties were determined through tensile testing and rheometry. Scanning probe microscopy and scanning electron microscopy were performed to assess properties of materials at the nano/microscale (morphology, Young modulus, loss tangent). None of the scaffolds tested adequately approximated both the macro and micro mechanical properties of human supraspinatus tendon. Macroscale mechanical properties were insufficient to restore load-bearing function. The best-performing scaffolds on the macroscale (X-Repair, LARS ligament) had poor nano/microscale properties. Scaffolds approximating tendon properties on the nano/microscale (BioFiber, biologic scaffolds) had poor macroscale properties. Existing scaffolds failed to adequately approximate the mechanical properties of human supraspinatus tendons. Combining the macroscopic mechanical properties of a synthetic scaffold with the micro mechanical properties of biologic scaffold could better achieve this goal. Future work should focus on advancing techniques to create new scaffolds with more desirable mechanical properties. This may help improve outcomes for rotator cuff surgery patients. Copyright © 2017 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

Calculation of the dielectric properties of semiconductors

NASA Astrophysics Data System (ADS)

Engel, G. E.; Farid, Behnam

1992-12-01

We report on numerical calculations of the dynamical dielectric function in silicon, using a continued-fraction expansion of the polarizability and a recently proposed representation of the inverse dielectric function in terms of plasmonlike excitations. A number of important technical refinements to further improve the computational efficiency of the method are introduced, making the ab initio calculation of the full energy dependence of the dielectric function comparable in cost to calculation of its static value. Physical results include the observation of previously unresolved features in the random-phase approximated dielectric function and its inverse within the framework of density-functional theory in the local-density approximation, which may be accessible to experiment. We discuss the dispersion of plasmon energies in silicon along the Λ and Δ directions and find improved agreement with experiment compared to earlier calculations. We also present quantitative evidence indicating the degree of violation of the Johnson f-sum rule for the dielectric function due to the nonlocality of the one-electron potential used in the underlying band-structure calculations.

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms.

PubMed

Choudhary, Kamal; Zhang, Qin; Reid, Andrew C E; Chowdhury, Sugata; Van Nguyen, Nhan; Trautt, Zachary; Newrock, Marcus W; Congo, Faical Yannick; Tavazza, Francesca

2018-05-08

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly through JARVIS-DFT database. We used this data to evaluate the differences between these two formalisms and quantify their accuracy, comparing to experimental data whenever applicable. At present, we have 17,805 OPT and 7,358 MBJ bandgaps and dielectric functions. MBJ is found to predict better bandgaps and dielectric functions than OPT, so it can be used to improve the well-known bandgap problem of DFT in a relatively inexpensive way. The peak positions in dielectric functions obtained with OPT and MBJ are in comparable agreement with experiments. The data is available on our websites http://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov.

Changes in Brain Structural Networks and Cognitive Functions in Testicular Cancer Patients Receiving Cisplatin-Based Chemotherapy.

PubMed

Amidi, Ali; Hosseini, S M Hadi; Leemans, Alexander; Kesler, Shelli R; Agerbæk, Mads; Wu, Lisa M; Zachariae, Robert

2017-12-01

Cisplatin-based chemotherapy may have neurotoxic effects within the central nervous system. The aims of this study were 1) to longitudinally investigate the impact of cisplatin-based chemotherapy on whole-brain networks in testicular cancer patients undergoing treatment and 2) to explore whether possible changes are related to decline in cognitive functioning. Sixty-four newly orchiectomized TC patients underwent structural magnetic resonance imaging (T1-weighted and diffusion-weighted imaging) and cognitive testing at baseline prior to further treatment and again at a six-month follow-up. At follow-up, 22 participants had received cisplatin-based chemotherapy (CT) while 42 were in active surveillance (S). Brain structural networks were constructed for each participant, and network properties were investigated using graph theory and longitudinally compared across groups. Cognitive functioning was evaluated using standardized neuropsychological tests. All statistical tests were two-sided. Compared with the S group, the CT group demonstrated altered global and local brain network properties from baseline to follow-up as evidenced by decreases in important brain network properties such as small-worldness (P = .04), network clustering (P = .04), and local efficiency (P = .02). In the CT group, poorer overall cognitive performance was associated with decreased small-worldness (r = -0.46, P = .04) and local efficiency (r = -0.51, P = .02), and verbal fluency was associated with decreased local efficiency (r = -0.55, P = .008). Brain structural networks may be disrupted following treatment with cisplatin-based chemotherapy. Impaired brain networks may underlie poorer performance over time on both specific and nonspecific cognitive functions in patients undergoing chemotherapy. To the best of our knowledge, this is the first study to longitudinally investigate changes in structural brain networks in a cancer population, providing novel insights regarding the neurobiological mechanisms of cancer-related cognitive impairment.

Psychometric Properties of Performance-based Measurements of Functional Capacity: Test-Retest Reliability, Practice Effects, and Potential Sensitivity to Change

PubMed Central

Leifker, Feea R.; Patterson, Thomas L.; Bowie, Christopher R.; Mausbach, Brent T.; Harvey, Philip D.

2010-01-01

Performance-based measures of the ability to perform social and everyday living skills are being more widely used to assess functional capacity in people with serious mental illnesses such as schizophrenia and bipolar disorder. Since they are also being used as outcome measures in pharmacological and cognitive remediation studies aimed at cognitive impairments in schizophrenia, understanding their measurement properties and potential sensitivity to change is important. In this study, the test-retest reliability, practice effects, and reliable change indices of two different performance-based functional capacity measures, the UCSD Performance-based skills assessment (UPSA) and Social skills performance assessment (SSPA) were examined over several different retest intervals in two different samples of people with schizophrenia (n’s=238 and 116) and a healthy comparison sample (n=109). These psychometric properties were compared to those of a neuropsychological assessment battery. Test-retest reliabilities of the long form of the UPSA ranged from r=.63 to r=.80 over follow-up periods up to 36 months in people with schizophrenia, while brief UPSA reliabilities ranged from r=.66 to r=.81. Test-retest reliability of the NP performance scores ranged from r=.77 to r=.79. Test-retest reliabilities of the UPSA were lower in healthy controls, while NP performance was slightly more reliable. SSPA test-retest reliability was lower. Practice effect sizes ranged from .05 to .16 for the UPSA and .07 to .19 for the NP assessment in patients, with HC having more practice effects. Reliable change intervals were consistent across NP and both FC measures, indicating equal potential for detection of change. These performance-based measures of functional capacity appear to have similar potential to be sensitive to change compared to NP performance in people with schizophrenia. PMID:20399613

Octa-ammonium POSS-conjugated single-walled carbon nanotubes as vehicles for targeted delivery of paclitaxel

PubMed Central

Naderi, Naghmeh; Madani, Seyed Y.; Mosahebi, Afshin; Seifalian, Alexander M.

2015-01-01

Background Carbon nanotubes (CNTs) have unique physical and chemical properties. Furthermore, novel properties can be developed by attachment or encapsulation of functional groups. These unique properties facilitate the use of CNTs in drug delivery. We developed a new nanomedicine consisting of a nanocarrier, cell-targeting molecule, and chemotherapeutic drug and assessed its efficacy in vitro. Methods The efficacy of a single-walled carbon nanotubes (SWCNTs)-based nanoconjugate system is assessed in the targeted delivery of paclitaxel (PTX) to cancer cells. SWCNTs were oxidized and reacted with octa-ammonium polyhedral oligomeric silsesquioxanes (octa-ammonium POSS) to render them biocompatible and water dispersable. The functionalized SWCNTs were loaded with PTX, a chemotherapeutic agent toxic to cancer cells, and Tn218 antibodies for cancer cell targeting. The nanohybrid composites were characterized with transmission electron microscopy (TEM), Fourier transform infrared (FTIR), and ultraviolet–visible–near-infrared (UV–Vis–NIR). Additionally, their cytotoxic effects on Colon cancer cell (HT-29) and Breast cancer cell (MCF-7) lines were assessed in vitro. Results TEM, FTIR, and UV–Vis–NIR studies confirmed side-wall functionalization of SWCNT with COOH-groups, PTX, POSS, and antibodies. Increased cell death was observed with PTX–POSS–SWCNT, PTX–POSS–Ab–SWCNT, and free PTX compared to functionalized-SWCNT (f-SWCNT), POSS–SWCNT, and cell-only controls at 48 and 72 h time intervals in both cell lines. At all time intervals, there was no significant cell death in the POSS–SWCNT samples compared to cell-only controls. Conclusion The PTX-based nanocomposites were shown to be as cytotoxic as free PTX. This important finding indicates successful release of PTX from the nanocomposites and further reiterates the potential of SWCNTs to deliver drugs directly to targeted cells and tissues. PMID:26356347

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

NASA Astrophysics Data System (ADS)

Cardia, R.; Malloci, G.; Rignanese, G.-M.; Blase, X.; Molteni, E.; Cappellini, G.

2016-06-01

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene (PNT) obtained by symmetric substitution of the six central H atoms with S atoms, are investigated for its gas and solid phases. For the molecular structure, all-electron calculations are performed using a Gaussian localized orbital basis set in conjunction with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional. Electron affinities, ionization energies, quasiparticle energy gaps, optical absorption spectra, and exciton binding energies are calculated and compared with the corresponding results for PNT, as well as with the available experimental data. The DFT and TDDFT results are also validated by performing many-body perturbation theory calculations within the G W and Bethe-Salpeter equation formalisms. The functionalization with S atoms induces an increase of both ionization energies and electron affinities, a sizable reduction of the fundamental electronic gap, and a redshift of the optical absorption onset. Notably, the intensity of the first absorption peak of HTP falling in the visible region is found to be nearly tripled with respect to the pure PNT molecule. For the crystal structures, pseudopotential calculations are adopted using a plane-wave basis set together with the Perdew-Burke-Ernzerhof exchange-correlation functional empirically corrected in order to take dispersive interactions into account. The electronic excitations are also obtained within a perturbative B3LYP scheme. A comparative analysis is carried out between the ground-state and excited-state properties of crystalline HTP and PNT linking to the findings obtained for the isolated molecules.

The adsorption properties of CHx species on metal modified graphene

NASA Astrophysics Data System (ADS)

Tang, Yanan; Shen, Zigang; Chen, Weiguang; Zhu, Dalei; Chai, Huadou; Zhao, Mingyu

2018-05-01

The adsorption geometries of CHx species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M-graphene) substrates and the change in electronic structure and magnetic property of systems are analyzed using the first-principles calculations. The calculated results show that the doped metal atoms can provide transferred electrons to neighboring carbon atoms at defective site and thus exhibit positive charges, as well as turning the adsorption sensing of M-graphene for detecting CHx species. Compared with the adsorbed CH3, the adsorption of C, CH and CH2 species exhibit more stability ( >3.0 eV) on M-graphene. Besides, more stable C atom on M-graphene can effectively turn the magnetic property of systems as compared with other species. This result provides a useful reference for fabricating the functional metal-graphene complex as gas sensors and catalytic materials.

Effect of germination on the physicochemical and antioxidant characteristics of rice flour from three rice varieties from Nigeria.

PubMed

Chinma, Chiemela Enyinnaya; Anuonye, Julian Chukwuemeka; Simon, Omotade Comfort; Ohiare, Raliat Ozavize; Danbaba, Nahemiah

2015-10-15

This study determined the effect of germination (48 h) on the physicochemical and antioxidant characteristics of rice flour from three rice varieties from Nigeria. Local rice varieties (Jamila, Jeep and Kwandala) were evaluated and compared to an improved variety (MR 219). Physicochemical and antioxidant properties of flours were determined using standard methods. Protein, magnesium, phosphorus, potassium and antioxidant properties of rice flours increased after germination while phytic acid and total starch contents decreased. Foaming capacity and stability of rice flours increased after germination. Germination resulted to changes in pasting and thermal characteristics of rice flours. Germinated rice flours had better physicochemical and antioxidant properties with reduced phytic acid and starch contents compared to MR 219, which can be utilized as functional ingredients in the preparation of rice-based products. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

PubMed

De Mitri, N; Prampolini, G; Monti, S; Barone, V

2014-08-21

The properties of a low molecular weight organic dye, namely 4-naphthyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine, covalently bound to an apolar polyolefin were investigated by means of a multi-level approach, combining classical molecular dynamics simulations, based on purposely parameterized force fields, and quantum mechanical calculations based on density functional theory (DFT) and its time-dependent extension (TD-DFT). The structure and dynamics of the dye in its embedding medium were analyzed and discussed taking the entangling effect of the surrounding polymer into account, and also by comparing the results to those obtained for a different environment, i.e. toluene solution. Finally, the influence was investigated of long lived cages found in the polymeric embedding on photophysical properties, in terms of the slow and fast dye's internal dynamics, by comparing computed IR and UV spectra with their experimental counterparts.

The Effect of Lengthening Cation Ether Tails on Ionic Liquid Properties

DOE PAGES

Lall-Ramnarine, S.; Rodriguez, C.; Fernandez, R.; ...

2016-08-30

In order to explore the effect of multiple ether functionalities on ionic liquid properties, a series of ten pyrrolidinium ionic liquids and ten imidazolium ionic liquids bearing ether and alkyl side chains of varying lengths (4 to 10 atoms in length) were prepared for this study. Their physical properties, such as viscosity, conductivity and thermal profile were measured and compared. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidinium ILs increases there is hardly any increase inmore » the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. These results provide significant insight on the choice of starting materials for researchers designing ILs for specific applications.« less

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Metal- and Polymer-Matrix Composites: Functional Lightweight Materials for High-Performance Structures

NASA Astrophysics Data System (ADS)

Gupta, Nikhil; Paramsothy, Muralidharan

2014-06-01

The special topic "Metal- and Polymer-Matrix Composites" is intended to capture the state of the art in the research and practice of functional composites. The current set of articles related to metal-matrix composites includes reviews on functionalities such as self-healing, self-lubricating, and self-cleaning capabilities; research results on a variety of aluminum-matrix composites; and investigations on advanced composites manufacturing methods. In addition, the processing and properties of carbon nanotube-reinforced polymer-matrix composites and adhesive bonding of laminated composites are discussed. The literature on functional metal-matrix composites is relatively scarce compared to functional polymer-matrix composites. The demand for lightweight composites in the transportation sector is fueling the rapid development in this field, which is captured in the current set of articles. The possibility of simultaneously tailoring several desired properties is attractive but very challenging, and it requires significant advancements in the science and technology of composite materials. The progress captured in the current set of articles shows promise for developing materials that seem capable of moving this field from laboratory-scale prototypes to actual industrial applications.

Facile characterization of aptamer kinetic and equilibrium binding properties using surface plasmon resonance

PubMed Central

Chang, Andrew L.; McKeague, Maureen; Smolke, Christina D.

2015-01-01

Nucleic acid aptamers find widespread use as targeting and sensing agents in nature and biotechnology. Their ability to bind an extensive range of molecular targets, including small molecules, proteins, and ions, with high affinity and specificity enables their use in diverse diagnostic, therapeutic, imaging, and gene-regulatory applications. Here, we describe methods for characterizing aptamer kinetic and equilibrium binding properties using a surface plasmon resonance-based platform. This aptamer characterization platform is broadly useful for studying aptamer–ligand interactions, comparing aptamer properties, screening functional aptamers during in vitro selection processes, and prototyping aptamers for integration into nucleic acid devices. PMID:25432760

Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study

PubMed Central

Urbic, Tomaz

2016-01-01

Structural and thermodynamic properties of a planar heterogeneous soft dumbbell fluid are examined using Monte Carlo simulations and integral equation theory. Lennard-Jones particles of different sizes are the building blocks of the dimers. The site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions and the thermodynamic properties. Obtained results are compared to Monte Carlo simulation data. The critical parameters for selected types of dimers were also estimated and the influence of the Lennard-Jones parameters was studied. We have also tested the correctness of the site-site integral equation theory using different closures. PMID:27875894

Design of Particulate-Reinforced Composite Materials

PubMed Central

Muc, Aleksander; Barski, Marek

2018-01-01

A microstructure-based model is developed to study the effective anisotropic properties (magnetic, dielectric or thermal) of two-phase particle-filled composites. The Green’s function technique and the effective field method are used to theoretically derive the homogenized (averaged) properties for a representative volume element containing isolated inclusion and infinite, chain-structured particles. Those results are compared with the finite element approximations conducted for the assumed representative volume element. In addition, the Maxwell–Garnett model is retrieved as a special case when particle interactions are not considered. We also give some information on the optimal design of the effective anisotropic properties taking into account the shape of magnetic particles. PMID:29401678

Properties of plate-like carbonyl iron particle for magnetorheological fluid

NASA Astrophysics Data System (ADS)

Shilan, S. T.; Mazlan, S. A.; Khairi, M. H. A.; Ubaidillah

2016-11-01

This work experimentally discussed the characterization, magnetic, and rheological properties of plate-like carbonyl iron particle (CIP) in comparison with conventional spherical CIP. Plate-like CIP was produced by using ball milling method. The effect of plate-like shape on the magnetic behavior of CIP was firstly investigated by vibrating sample magnetometer (VSM). The results indicated that the plate-like CIP obtained higher saturation magnetization (about 8%) than that of the spherical particles. In addition, the field-dependent rheological properties such as yield stress were investigated and the results are compared between two particles as a function of the magnetic field intensity.

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

NASA Astrophysics Data System (ADS)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

Thermal and mechanical analysis of PVA / sulfonated carbon nanotubes composite

NASA Astrophysics Data System (ADS)

Yadav, Vikrant; Sharma, Prem P.; Rajput, Abhishek; Kulshrestha, Vaibhav

2018-04-01

Nanocomposites of polyvinyl alcohol (PVA) and sulfonated carbon nanotubes (s-CNT) with enhanced properties were synthesized successfully. Effect of different amount of sulfonated nanotubes on thermal and mechanical properties of resultant nanocomposites derived from s-CNT and PVA were studied. Structural analysis for functionalization of CNT was done by using FTIR spectra. Thermal and mechanical analysis were done by using TGA, DSC and UTM. Nanocomposite containing s-CNT shows higher elastic moduli, higher melting temperature in consort with lower weight loss at same temperature, compared with pristine PVA. The novelty of this work is to use PVA/s-CNT based composites with improved thermomechanical properties in different nanotechnologies.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

PubMed

Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

2017-04-11

All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells.

PubMed

López-Chávez, Ernesto; Peña-Castañeda, Yésica A; de la Portilla-Maldonado, L César; Guzmán-Pantoja, Javier; Martínez-Magadán, José Manuel; Oviedo-Roa, Raúl; de Landa Castillo-Alvarado, Fray; Cruz-Torres, Armando

2014-07-01

The design of polymer electrolyte membranes for fuel cells must satisfy two equally important fundamental principles: optimization of the reactivity and the selectivity in order to improve the ion transport properties of the membrane as well as its long-term stability in the hydrated state at high temperature (above 100 °C). A study utilizing density functional theory (DFT) to elucidate the effect of the degree of sulfonation on the chemical stability, reactivity, and selectivity of poly(ether imide) (PEI), which allows the ionic transport properties of the membrane to be predicted, is reported here. Sulfonated poly(ether imide) (SPEI) structures with (-SO3H) n (n = 1-6) groups were built and optimized in order to calculate the above properties as functions of the number of sulfonyl groups. A comparative study demonstrated that the SPEI with four sulfonyl groups in its backbone is the polymer with the properties best suited for use in fuel cells.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

NASA Astrophysics Data System (ADS)

de Carvalho, E. F. V.; Lopez-Castillo, A.; Roberto-Neto, O.

2018-01-01

Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structures and electronic properties of the graphene fragments phenalenyl, triangulene, 6-oxophenalenoxyl, and X3TOT (X = H, F, Cl) are computed. Validation of the methodologies are carried out using the density functionals B3LYP, M06-2X, B2PLYP-D, and the MP2 theory, giving equilibrium geometries of benzene, naphthalene, and anthracene with mean unsigned error (MUE) of only 0.003, 0.007, 0.004, and 0.007 Å, respectively in relation to experiment.

Properties of Turbulence in the Reconnection Exhaust: Numerical Simulations Compared with Observations

NASA Astrophysics Data System (ADS)

Pucci, F.; Servidio, S.; Sorriso-Valvo, L.; Olshevsky, V.; Matthaeus, W. H.; Malara, F.; Goldman, M. V.; Newman, D. L.; Lapenta, G.

2017-05-01

The properties of the turbulence that develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with reported observations of reconnection events in the magnetotail, investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show the development of a turbulent cascade consistent with spacecraft observations, statistics of the dissipation mechanisms in the turbulent outflows similar to the ones observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

Properties of turbulence in the reconnection exhaust: numerical simulations compared with observations

NASA Astrophysics Data System (ADS)

Pucci, Francesco; Servidio, Sergio; Sorriso-Valvo, Luca; Olshevsky, Vyacheslav; Matthaeus, William; Malara, Francesco; Goldman, Martin; Newman, David; Lapenta, Giovanni

2017-04-01

The properties of the turbulence which develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with observations of reconnection event in the magnetotail investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show: the development of a turbulent cascade consistent with spacecraft observations, statistics of the the dissipation mechanisms in the turbulent outflows similar to the one observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

Functional properties and dietary fiber characterization of mango processing by-products (Mangifera indica L., cv Ataulfo and Tommy Atkins).

PubMed

García-Magaña, María de Lourdes; García, Hugo S; Bello-Pérez, Luis A; Sáyago-Ayerdi, Sonia G; de Oca, Miguel Mata-Montes

2013-09-01

Several reports have focused on utilization of post-harvest residues of crops, while neglecting those residues produced by mango processing. These residues represent a waste of nutrients and a source of environmental contaminants. Such by-products could be valuable sources of dietary fiber (DF), antioxidant compounds, and single carbohydrates. The aim of this study was to evaluate some functional properties (FP), and the content of DF and polyphenols (PP) of the peel and coarse material obtained from residues during the industrial processing of Ataulfo and Tommy Atkins mangoes. The total dietary fiber (TDF) content was about 225 mg/g and 387 mg/g (dry weight) for the coarse material and the peel, respectively, from which soluble dietary fiber represented 23 and 42%, respectively. The main neutral sugar identified was rhamnose, especially in peels; the klason lignin (KL) content was 92 mg/g, which highlights the Ataulfo peel (Ataulfo-P) and the Tommy Atkins peel (Tommy Atkins-P). The extractable PP content in Ataulfo-P was higher than in Tommy-Atkins-P, and interesting data for non-extractable PP were obtained in the residues. FP as swelling, water holding, oil holding, and glucose absorption in the residues was studied, obtaining better functional properties when compared to cellulose fiber. The results show that mango industrial by-products, mainly from the Ataulfo-P variety, could be used as ingredients in food products because of their functional properties as well as their DF and PP content.

Functionalized PLA polymers to control loading and/or release properties of drug-loaded nanoparticles.

PubMed

Thauvin, Cédric; Schwarz, Bettina; Delie, Florence; Allémann, Eric

2017-11-15

Advantages associated with the use of polylactic acid (PLA) nano- or microparticles as drug delivery systems have been widely proven in the field of pharmaceutical sciences. These biodegradable and biocompatible carriers have demonstrated different loading and release properties depending on interactions with the cargo, preparation methods, particles size or molecular weight of PLA. In this study, we sought to show the possibility of influencing these properties by modifying the structure of the constituting polymer. Seven non-functionalized or functionalized PLA polymers were specifically designed and synthesized by microwave-assisted ring-opening polymerization of d,l-lactide. They presented short hydrophobic and/or hydrophilic groups thanks to the use of C20 aliphatic chain, mPEG1000, sorbitan esters (Spans ® ) or polysorbates (Tweens ® ), their PEGylated analogues, as initiators. Then, seven types of drug-loaded nanoparticles (NP) were prepared from these polymers and compared in terms of physico-chemical characteristics, drug loading and release profiles. Although the loading properties were not improved with any of the functionalized PLA NP, different release profiles were observed in an aqueous medium at 37 °C and over a period of five days. The presence of PEG moieties in the core of PLA-polysorbates NP induced a faster release while the addition of a single aliphatic chain induced a slower release due to better interactions with the active molecule. Copyright © 2017 Elsevier B.V. All rights reserved.

Comparative study on the physicochemical and functional properties of the mucilage in the carpel of Nymphaea odorata using ultrasonic and classical heating extractions.

PubMed

Wu, WeiZhi; Tu, ChinWei; Yang, WenJen; Wang, HengLong; Chang, ChaoLin; Chung, JengDer; Lu, MeiKuang; Liao, WeiTung

2018-02-21

The cooked carpel of Nymphaea odorata has a large amount of transparent mucilage; however, the basic characteristics of this mucilage have not yet been reported. This study compared the physicochemical and functional properties of this mucilage obtained using conventional hot water extraction (HWM) and ultrasonic-assisted extraction (UAM). Neither HWM nor UAM affected the viability of mouse skin fibroblasts (NIH/3T3) below 100 μg/mL. UAM had a higher yield production, phenol concentration, and in vitro antioxidant activity, but lower viscosity and water-holding capacity than for HWM. The Fourier transform infrared spectra revealed that the dialyzed HWM and UAM, named HWMD and UAMD, respectively, appeared major spectral differences at 1730 cm -1 and 1605 cm -1 , implying that the degree of methylation was different between HWMD and UAMD. Compared to HWMD, UAMD in low-molecular weight polysaccharides increased. Evidently, the basic characteristics of native mucilage in the carpel of N. odorata were greatly changed by various extractions. Nevertheless, sugar analysis indicated that glucuronic acid was the mainly composition of HWMD and UAMD. Copyright © 2017. Published by Elsevier B.V.

Tungsten Disulfide Nanotubes Reinforced Biodegradable Polymers for Bone Tissue Engineering

PubMed Central

Lalwani, Gaurav; Henslee, Allan M.; Farshid, Behzad; Parmar, Priyanka; Lin, Liangjun; Qin, Yi-Xian; Kasper, F. Kurtis; Mikos, Antonios G.; Sitharaman, Balaji

2013-01-01

In this study, we have investigated the efficacy of inorganic nanotubes as reinforcing agents to improve the mechanical properties of poly(propylene fumarate) (PPF) composites as a function of nanomaterial loading concentration (0.01-0.2 wt%). Tungsten disulfide nanotubes (WSNTs) were used as reinforcing agents in the experimental groups. Single- and multi- walled carbon nanotubes (SWCNTs and MWCNTs) were used as positive controls, and crosslinked PPF composites were used as baseline control. Mechanical testing (compression and three-point bending) shows a significant enhancement (up to 28-190%) in the mechanical properties (compressive modulus, compressive yield strength, flexural modulus, and flexural yield strength) of WSNT reinforced PPF nanocomposites compared to the baseline control. In comparison to positive controls, at various concentrations, significant improvements in the mechanical properties of WSNT nanocomposites were also observed. In general, the inorganic nanotubes (WSNTs) showed a better (up to 127%) or equivalent mechanical reinforcement compared to carbon nanotubes (SWCNTs and MWCNTs). Sol fraction analysis showed significant increases in the crosslinking density of PPF in the presence of WSNTs (0.01-0.2 wt%). Transmission electron microscopy (TEM) analysis on thin sections of crosslinked nanocomposites showed the presence of WSNTs as individual nanotubes in the PPF matrix, whereas SWCNTs and MWCNTs existed as micron sized aggregates. The trend in the surface area of nanostructures obtained by BET surface area analysis was SWCNTs > MWCNTs > WSNTs. The BET surface area analysis, TEM analysis, and sol fraction analysis results taken together suggest that chemical composition (inorganic vs. carbon nanomaterials), presence of functional groups (such as sulfide and oxysulfide), and individual dispersion of the nanomaterials in the polymer matrix (absence of aggregation of the reinforcing agent) are the key parameters affecting the mechanical properties of nanostructure-reinforced PPF composites, and the reason for the observed increases in the mechanical properties compared to the baseline and positive controls. PMID:23727293

Engineered particles demonstrate improved flow properties at elevated drug loadings for direct compression manufacturing.

PubMed

Trementozzi, Andrea N; Leung, Cheuk-Yui; Osei-Yeboah, Frederick; Irdam, Erwin; Lin, Yiqing; MacPhee, J Michael; Boulas, Pierre; Karki, Shyam B; Zawaneh, Peter N

2017-05-15

Optimizing powder flow and compaction properties are critical for ensuring a robust tablet manufacturing process. The impact of flow and compaction properties of the active pharmaceutical ingredient (API) becomes progressively significant for higher drug load formulations, and for scaling up manufacturing processes. This study demonstrated that flow properties of a powder blend can be improved through API particle engineering, without critically impacting blend tabletability at elevated drug loadings. In studying a jet milled API (D 50 =24μm) and particle engineered wet milled API (D 50 =70μm and 90μm), flow functions of all API lots were similarly poor despite the vast difference in average particle size (ff c <4). This finding strays from the common notion that powder flow properties are directly correlated to particle size distribution. Upon adding excipients, however, clear trends in flow functions based on API particle size were observed. Wet milled API blends had a much improved flow function (ff c >10) compared with the jet milled API blends. Investigation of the compaction properties of both wet and jet milled powder blends also revealed that both jet and wet milled material produced robust tablets at the drug loadings used. The ability to practically demonstrate this uncommon observation that similarly poor flowing APIs can lead to a marked difference upon blending is important for pharmaceutical development. It is especially important in early phase development during API selection, and is advantageous particularly when material-sparing techniques are utilized. Copyright © 2017 Elsevier B.V. All rights reserved.

Lattice-patterned LC-polymer composites containing various nanoparticles as additives

PubMed Central

2012-01-01

In this study, we show the effect of various nanoparticle additives on phase separation behavior of a lattice-patterned liquid crystal [LC]-polymer composite system and on interfacial properties between the LC and polymer. Lattice-patterned LC-polymer composites were fabricated by exposing to UV light a mixture of a prepolymer, an LC, and SiO2 nanoparticles positioned under a patterned photomask. This resulted in the formation of an LC and prepolymer region through phase separation. We found that the incorporation of SiO2 nanoparticles significantly affected the electro-optical properties of the lattice-patterned LC-polymer composites. This effect is a fundamental characteristic of flexible displays. The electro-optical properties depend on the size and surface functional groups of the SiO2 nanoparticles. Compared with untreated pristine SiO2 nanoparticles, which adversely affect the performance of LC molecules surrounded by polymer walls, SiO2 nanoparticles with surface functional groups were found to improve the electro-optical properties of the lattice-patterned LC-polymer composites by increasing the quantity of SiO2 nanoparticles. The surface functional groups of the SiO2 nanoparticles were closely related to the distribution of SiO2 nanoparticles in the LC-polymer composites, and they influenced the electro-optical properties of the LC molecules. It is clear from our work that the introduction of nanoparticles into a lattice-patterned LC-polymer composite provides a method for controlling and improving the composite's electro-optical properties. This technique can be used to produce flexible substrates for various flexible electronic devices. PMID:22222011

Comparative Biochemical and Functional Studies on a Branded Human Recombinant Factor VIIa and a Biosimilar Equivalent Product.

PubMed

Sadeghi, Nasiredin; Kahn, Daniel; Syed, Daneyal; Iqbal, Omer; Abro, Schuharazad; Eshraghi, Reza; Hoppensteadt, Debra; Fareed, Jawed

2014-09-01

Recombinant factor VIIa (rFVIIa; NovoSeven, Novo Nordisk, Copenhagen, Denmark) is used to control bleeding in patients with hemophilia. A generic version of FVIIa was developed by AryoGen (Tehran, Iran). This study compared the composition and functional activities of AryoSeven and NovoSeven. Each product was compared at equigravimetric (1 mg/mL) stock solution for protein content. The proteomic profile was obtained using surface-enhanced laser desorption ionization mass spectrometry. Sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) analysis was carried out to determine the protein profile and Western blotting was performed using a polyclonal rabbit antihuman FVIIa antibody. The FVIIa-related antigen was also measured using a commercially available enzyme-linked immunosorbent assay method. Functional assay included the prothrombin time correction in FVII-deficient plasma. The protein content was comparable in 2 products and the mass spectra analysis showed a single peak at 50 kDa in all products. The SDS-PAGE and immunoblotting studies were comparable. Both products exhibited similar coagulant properties in different assays. © The Author(s) 2014.

A computational study on the electronic and field emission properties of Mg and Si doped AlN nanocones

NASA Astrophysics Data System (ADS)

Saedi, Leila; Soleymanabadi, Hamed; Panahyab, Ataollah

2018-05-01

Following an experimental work, we explored the effect of replacing an Al atom of an AlN nanocone by Si or Mg atom on its electronic and field emission properties using density functional theory calculations. We found that both Si-doping and Mg-doping increase the electrical conductivity of AlN nanocone, but their influences on the filed emission properties are significantly different. The Si-doping increases the electron concentration of AlN nanocone and results in a large electron mobility and a low work function, whereas Mg-doping leads to a high hole concentration below the conduction level and increases the work function in agreement with the experimental results. It is predicted that Si-doped AlN nanocones show excellent filed emission performance with higher emitted electron current density compared to the pristine AlN nanocone. But the Mg-doping meaningfully decreases the emitted electron current density from the surface of AlN nanocone. The Mg-doping can increase the work function about 41.9% and the Si-doping can decrease it about 6.3%. The Mg-doping and Si-doping convert the AlN nanocone to a p-type and n-type semiconductors, respectively. Our results explain in a molecular level what observed in the experiment.

Multifunctional carbon nano-paper composite

NASA Astrophysics Data System (ADS)

Zhang, Zhichun; Chu, Hetao; Wang, Kuiwen; Liu, Yanjv; Leng, Jinsong

2013-08-01

Carbon Nanotube (CNT), for its excellent mechanical, electrical properties and nano size, large special surface physical property, become the most promising material. But carbon nanotube can still fabricated in micro dimension, and can't be made into macro size, so to the carbon nanotube filled composite can't explore the properties of the CNT. Carbon nano-paper is made of pure CNT, with micro pore, and it turn micro sized CNT into macro shaped membrane. Based on the piezo-resistivity and electrical conductivity of the carbon nano-paper, we used the carbon nano-paper as functional layers fabricate functional composite, and studies its strain sensing, composite material deicing and shape memory polymer (SMP) material electric actuation performance. The results shown that the resin can pregnant the nano paper, and there was good bond for nano paper and composite. The functional composite can monitoring the strain with high sensitivity comparing to foil strain gauge. The functional composite can be heated via the carbon nano paper with low power supply and high heating rate. The composite has good deicing and heat actuation performance to composite material. For the good strain sensing, electric conductivity and self-heating character of the carbon nano-paper composite, it can be used for self sensing, anti lightning strike and deicing of composite materials in aircrafts and wind turbine blades.

Homologous structure-function relationships between native fibrocartilage and tissue engineered from MSC-seeded nanofibrous scaffolds.

PubMed

Nerurkar, Nandan L; Han, Woojin; Mauck, Robert L; Elliott, Dawn M

2011-01-01

Understanding the interplay of composition, organization and mechanical function in load-bearing tissues is a prerequisite in the successful engineering of tissues to replace diseased ones. Mesenchymal stem cells (MSCs) seeded on electrospun scaffolds have been successfully used to generate organized tissues that mimic fibrocartilages such as the knee meniscus and the annulus fibrosus of the intervertebral disc. While matrix deposition has been observed in parallel with improved mechanical properties, how composition, organization, and mechanical function are related is not known. Moreover, how this relationship compares to that of native fibrocartilage is unclear. Therefore, in the present work, functional fibrocartilage constructs were formed from MSC-seeded nanofibrous scaffolds, and the roles of collagen and glycosaminoglycan (GAG) in compressive and tensile properties were determined. MSCs deposited abundant collagen and GAG over 120 days of culture, and these extracellular molecules were organized in such a way that they performed similar mechanical functions to their native roles: collagen dominated the tensile response while GAG was important for compressive properties. GAG removal resulted in significant stiffening in tension. A similar stiffening response was observed when GAG was removed from native inner annulus fibrosus, suggesting an interaction between collagen fibers and their surrounding extrafibrillar matrix that is shared by both engineered and native fibrocartilages. These findings strongly support the use of electrospun scaffolds and MSCs for fibrocartilage tissue engineering, and provide insight on the structure-function relations of both engineered and native biomaterials. Copyright © 2010 Elsevier Ltd. All rights reserved.

Markov models for fMRI correlation structure: Is brain functional connectivity small world, or decomposable into networks?

PubMed

Varoquaux, G; Gramfort, A; Poline, J B; Thirion, B

2012-01-01

Correlations in the signal observed via functional Magnetic Resonance Imaging (fMRI), are expected to reveal the interactions in the underlying neural populations through hemodynamic response. In particular, they highlight distributed set of mutually correlated regions that correspond to brain networks related to different cognitive functions. Yet graph-theoretical studies of neural connections give a different picture: that of a highly integrated system with small-world properties: local clustering but with short pathways across the complete structure. We examine the conditional independence properties of the fMRI signal, i.e. its Markov structure, to find realistic assumptions on the connectivity structure that are required to explain the observed functional connectivity. In particular we seek a decomposition of the Markov structure into segregated functional networks using decomposable graphs: a set of strongly-connected and partially overlapping cliques. We introduce a new method to efficiently extract such cliques on a large, strongly-connected graph. We compare methods learning different graph structures from functional connectivity by testing the goodness of fit of the model they learn on new data. We find that summarizing the structure as strongly-connected networks can give a good description only for very large and overlapping networks. These results highlight that Markov models are good tools to identify the structure of brain connectivity from fMRI signals, but for this purpose they must reflect the small-world properties of the underlying neural systems. Copyright © 2012 Elsevier Ltd. All rights reserved.

HOMOLOGOUS STRUCTURE-FUNCTION RELATIONSHIPS BETWEEN NATIVE FIBROCARTILAGE AND TISSUE ENGINEERED FROM MSC-SEEDED NANOFIBROUS SCAFFOLDS

PubMed Central

Nerurkar, Nandan L.; Han, Woojin; Mauck, Robert L.; Elliott, Dawn M.

2010-01-01

Understanding the interplay of composition, organization and mechanical function in load-bearing tissues is a prerequisite in the successful engineering of replacement tissues for diseased ones. Mesenchymal stem cells (MSCs) seeded on electrospun scaffolds have been successfully used to generate organized tissues that mimic fibrocartilages such as the knee meniscus and the annulus fibrosus of the intervertebral disc. While matrix deposition has been observed in parallel with improved mechanical properties, how composition, organization, and mechanical function are related is not known. Moreover, how this relationship compares to that of native fibrocartilage is unclear. Therefore, in the present work, functional fibrocartilage constructs were formed from MSC-seeded nanofibrous scaffolds, and the roles of collagen and glycosaminoglycan (GAG) in compressive and tensile properties were determined. MSCs deposited abundant collagen and GAG over 120 days of culture, and these extracellular molecules were organized in such a way that they performed similar mechanical functions to their native roles: collagen dominated the tensile response while GAG was important for compressive properties. GAG removal resulted in significant stiffening in tension. A similar stiffening response was observed when GAG was removed from native inner annulus fibrosus, suggesting an interaction between collagen fibers and their surrounding extrafibrillar matrix that is shared by both engineered and native fibrocartilages. These findings strongly support the use of electrospun scaffolds and MSCs for fibrocartilage tissue engineering, and provide insight on the structure-function relations of both engineered and native biomaterials. PMID:20880577

Feasibility on Ultrasonic Velocity using Contact and Non-Contact Nondestructive Techniques for Carbon/Carbon Composites

NASA Astrophysics Data System (ADS)

Im, K. H.; Chang, M.; Hsu, D. K.; Song, S. J.; Cho, H.; Park, J. W.; Kweon, Y. S.; Sim, J. K.; Yang, I. Y.

2007-03-01

Advanced materials are to be required to have specific functions associated with extremely environments. One of them is carbon/carbon(C/C) composite material, which has obvious advantages over conventional materials. The C/Cs have become to be utilized as parts of aerospace applications and its low density, high thermal conductivity and excellent mechanical properties at elevated temperatures make it an ideal material for aircraft brake disks. Because of permeation of coupling medium such as water, it is desirable to perform contact-less nondestructive evaluation to assess material properties and part homogeneity. In this work, a C/C composite material was characterized with non-contact and contact ultrasonic methods using a scanner with automatic-data acquisition function. Also through transmission mode was performed because of the main limitation for air-coupled transducers, which is the acoustic impedance mismatch between most materials and air. Especially ultrasonic images and velocities for C/C composite disk brake were compared and found to be consistent to some degree with the non-contact and contact ultrasonic measurement methods. Low frequency through-transmission scans based on both amplitude of the ultrasonic pulse was used for mapping out the material property inhomogeneity. Measured results were compared with those obtained by the dry-coupling ultrasonic UT system and through transmission method in immersion. Finally, feasibility has been found to measure and compare ultrasonic velocities of C/C composites with using the contact/noncontact peak-delay measurement method based on the pulse overlap method.

Validity and measurement precision of the PROMIS physical function item bank and a content validity-driven 20-item short form in rheumatoid arthritis compared with traditional measures.

PubMed

Oude Voshaar, Martijn A H; Ten Klooster, Peter M; Glas, Cees A W; Vonkeman, Harald E; Taal, Erik; Krishnan, Eswar; Bernelot Moens, Hein J; Boers, Maarten; Terwee, Caroline B; van Riel, Piet L C M; van de Laar, Mart A F J

2015-12-01

To evaluate the content validity and measurement properties of the Patient-Reported Outcome Measurement Information System (PROMIS) physical function item bank and a 20-item short form in patients with RA in comparison with the HAQ disability index (HAQ-DI) and 36-item Short Form Health Survey (SF-36) physical functioning scale (PF-10). The content validity of the instruments was evaluated by linking their items to the International Classification of Functioning, Disability and Health (ICF) core set for RA. The measures were administered to 690 RA patients enrolled in the Dutch Rheumatoid Arthritis Monitoring registry. Measurement precision was evaluated using item response theory methods and construct validity was evaluated by correlating physical function scores with other clinical and patient-reported outcome measures. All 207 health concepts identified in the physical function measures referred to activities that are featured in the ICF. Twenty-three of 26 ICF RA core set domains are featured in the full PROMIS physical function item bank compared with 13 and 8 for the HAQ-DI and PF-10, respectively. As hypothesized, all three physical function instruments were highly intercorrelated (r 0.74-0.84), moderately correlated with disease activity measures (r 0.44-0.63) and weakly correlated with age (rs 0.07-0.14). Item response theory-based analysis revealed that a 20-item PROMIS physical function short form covered a wider range of physical function levels than the HAQ-DI or PF-10. The PROMIS physical function item bank demonstrated excellent measurement properties in RA. A content-driven 20-item short form may be a useful tool for assessing physical function in RA. © The Author 2015. Published by Oxford University Press on behalf of the British Society for Rheumatology. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Biomechanical implications of cortical elastic properties of the macaque mandible.

PubMed

Dechow, Paul C; Panagiotopoulou, Olga; Gharpure, Poorva

2017-10-01

Knowledge of the variation in the elastic properties of mandibular cortical bone is essential for modeling bone function. Our aim was to characterize the elastic properties of rhesus macaque mandibular cortical bone and compare these to the elastic properties from mandibles of dentate humans and baboons. Thirty cylindrical samples were harvested from each of six adult female rhesus monkey mandibles. Assuming orthotropy, axes of maximum stiffness in the plane of the cortical plate were derived from ultrasound velocity measurements. Further velocity measurements with longitudinal and transverse ultrasonic transducers along with measurements of bone density were used to compute three-dimensional cortical elastic properties using equations based on Hooke's law. Results showed regional variations in the elastic properties of macaque mandibular cortical bone that have both similarities and differences with that of humans and baboons. So far, the biological and structural basis of these differences is poorly understood. Copyright © 2017 Elsevier GmbH. All rights reserved.

The large-scale gravitational bias from the quasi-linear regime.

NASA Astrophysics Data System (ADS)

Bernardeau, F.

1996-08-01

It is known that in gravitational instability scenarios the nonlinear dynamics induces non-Gaussian features in cosmological density fields that can be investigated with perturbation theory. Here, I derive the expression of the joint moments of cosmological density fields taken at two different locations. The results are valid when the density fields are filtered with a top-hat filter window function, and when the distance between the two cells is large compared to the smoothing length. In particular I show that it is possible to get the generating function of the coefficients C_p,q_ defined by <δ^p^({vec}(x)_1_)δ^q^({vec}(x)_2_)>_c_=C_p,q_ <δ^2^({vec}(x))>^p+q-2^ <δ({vec}(x)_1_)δ({vec}(x)_2_)> where δ({vec}(x)) is the local smoothed density field. It is then possible to reconstruct the joint density probability distribution function (PDF), generalizing for two points what has been obtained previously for the one-point density PDF. I discuss the validity of the large separation approximation in an explicit numerical Monte Carlo integration of the C_2,1_ parameter as a function of |{vec}(x)_1_-{vec}(x)_2_|. A straightforward application is the calculation of the large-scale ``bias'' properties of the over-dense (or under-dense) regions. The properties and the shape of the bias function are presented in details and successfully compared with numerical results obtained in an N-body simulation with CDM initial conditions.

Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation.

PubMed

Ahmed, Alauddin; Sandler, Stanley I

2016-03-07

A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria. Amino acid side chain analogs play vital role in the functionalities of protein and peptides and as such are important in drug discovery. We demonstrate here that the predictions of solvation free energies in water, in 1-octanol, and self-solvation free energies computed using force field-based expanded ensemble molecular dynamics simulation provide good accuracy compared to existing empirical and semi-empirical methods. These solvation free energies are then, as shown here, used for the prediction of a wide range of physicochemical properties important in the assessment of bioavailability and partitioning of compounds. In particular, we consider here the vapor pressure, the solubility in both water and 1-octanol, and the air-water, air-octanol, and octanol-water partition coefficients of amino acid side chain analogs computed from the solvation free energies. The calculated solvation free energies using different force fields are compared against each other and with available experimental data. The protocol here can also be used for a newly designed drug and other molecules where force field parameters and charges are obtained from density functional theory.

RNA editing of the GABAA receptor α3 subunit alters the functional properties of recombinant receptors

PubMed Central

Nimmich, Mitchell L.; Heidelberg, Laura S.; Fisher, Janet L.

2009-01-01

RNA editing provides a post-transcriptional mechanism to increase structural heterogeneity of gene products. Recently, the α3 subunit of the GABAA receptors has been shown to undergo RNA editing. As a result, a highly conserved isoleucine residue in the third transmembrane domain is replaced with a methionine. To determine the effect of this structural change on receptor function, we compared the GABA sensitivity, pharmacological properties and macroscopic kinetics of recombinant receptors containing either the edited or unedited forms of the α3 subunit along with β3 and γ2L. Editing substantially altered the GABA sensitivity and deactivation rate of the receptors, with the unedited form showing a lower GABA EC50 and slower decay. Comparable effects were observed with a mutation at the homologous location in the α1 subunit, suggesting a common role for this site in regulation of channel gating. Except for the response to GABA, the pharmacological properties of the receptor were unaffected by editing, with similar enhancement by a variety of modulators. Since RNA editing of the α3 subunit increases through development, our findings suggest that GABAergic neurotransmission may be more effective early in development, with greater GABA sensitivity and slower decay rates conferred by the unedited α3 subunit. PMID:19367790

An improved analytic function for predicting light fluence rate in circular fields on a semi-infinite geometry

NASA Astrophysics Data System (ADS)

Zhu, Timothy C.; Lu, Amy; Ong, Yi-Hong

2016-03-01

Accurate determination of in-vivo light fluence rate is critical for preclinical and clinical studies involving photodynamic therapy (PDT). This study compares the longitudinal light fluence distribution inside biological tissue in the central axis of a 1 cm diameter circular uniform light field for a range of in-vivo tissue optical properties (absorption coefficients (μa) between 0.01 and 1 cm-1 and reduced scattering coefficients (μs') between 2 and 40 cm-1). This was done using Monte-Carlo simulations for a semi-infinite turbid medium in an air-tissue interface. The end goal is to develop an analytical expression that would fit the results from the Monte Carlo simulation for both the 1 cm diameter circular beam and the broad beam. Each of these parameters is expressed as a function of tissue optical properties. These results can then be compared against the existing expressions in the literature for broad beam for analysis in both accuracy and applicable range. Using the 6-parameter model, the range and accuracy for light transport through biological tissue is improved and may be used in the future as a guide in PDT for light fluence distribution for known tissue optical properties.

Pore channel surface modification for enhancing anti-fouling membrane distillation

NASA Astrophysics Data System (ADS)

Qiu, Haoran; Peng, Yuelian; Ge, Lei; Villacorta Hernandez, Byron; Zhu, Zhonghua

2018-06-01

Membrane surface modification by forming a functional layer is an effective way to improve the anti-fouling properties of membranes; however, the additional layer and the potential blockage of bulk pores may increase the mass transfer resistance and reduce the permeability. In this study, we applied a novel method of preparing anti-fouling membranes for membrane distillation by dispersing graphene oxide (GO) on the channel surface of polyvinylidene fluoride membranes. The surface morphology and properties were characterized by scanning electron microscopy, atomic force microscope, and Fourier transform infrared spectrometry. Compared to the membrane surface modification by nanoparticles (e.g. SiO2), GO was mainly located on the pore surface of the membrane bulk, rather than being formed as an individual layer onto the membrane surface. The performance was evaluated via a direct-contact membrane distillation process with anionic and cationic surfactants as the foulants, separately. Compared to the pristine PVDF membrane, the anti-fouling behavior and distillate flux of the GO-modified membranes were improved, especially when using the anionic surfactant as the foulant. The enhanced anti-fouling performance can be attributed to the oxygen containing functional groups in GO and the healing of the membrane pore defects. This method may provide an effective route to manipulate membrane pore surface properties for anti-fouling separation without increasing mass transfer resistance.

A Simple Secure Hash Function Scheme Using Multiple Chaotic Maps

NASA Astrophysics Data System (ADS)

Ahmad, Musheer; Khurana, Shruti; Singh, Sushmita; AlSharari, Hamed D.

2017-06-01

The chaotic maps posses high parameter sensitivity, random-like behavior and one-way computations, which favor the construction of cryptographic hash functions. In this paper, we propose to present a novel hash function scheme which uses multiple chaotic maps to generate efficient variable-sized hash functions. The message is divided into four parts, each part is processed by a different 1D chaotic map unit yielding intermediate hash code. The four codes are concatenated to two blocks, then each block is processed through 2D chaotic map unit separately. The final hash value is generated by combining the two partial hash codes. The simulation analyses such as distribution of hashes, statistical properties of confusion and diffusion, message and key sensitivity, collision resistance and flexibility are performed. The results reveal that the proposed anticipated hash scheme is simple, efficient and holds comparable capabilities when compared with some recent chaos-based hash algorithms.

Harvest Influences on Floodwater Properties in a Forested Floodplain

Treesearch

R.G. Clawson; B.G Lockaby; R.B. Rummer

1999-01-01

Abstract: Floodplain forests directly influence water quality by serving as sinks, sources, or transformers of nutrients. Increases in the demand for timber raise the question of how silvicultural disturbance may affect this function. The objective of this research was to compare biogeochemical relationships between undisturbed vs. disturbed...

Likelihood-Ratio DIF Testing: Effects of Nonnormality

ERIC Educational Resources Information Center

Woods, Carol M.

2008-01-01

Differential item functioning (DIF) occurs when an item has different measurement properties for members of one group versus another. Likelihood-ratio (LR) tests for DIF based on item response theory (IRT) involve statistically comparing IRT models that vary with respect to their constraints. A simulation study evaluated how violation of the…

An Examination of Controlled School Corporations.

ERIC Educational Resources Information Center

Wood, R. Craig; Dawson, Brian K.

This comparative study examines the functioning of Indiana school districts that are placed under control of the state school property tax review board for the purpose of emergency relief. The study sought to determine the fiscal status on selected criteria of seven such "controlled school corporations" (CSCs) for the 1985 budget year by…

Effect of fertiliser on functional properties of flour from four rice varieties grown in Sri Lanka.

PubMed

Gunaratne, Anil; Sirisena, Nihal; Ratnayaka, Upul Kumari; Ratnayaka, Jennet; Kong, Xiangli; Vidhana Arachchi, Lal Peruma; Corke, Harold

2011-05-01

Fertiliser is an essential agro-chemical input in modern rice farming. Fertiliser affects the grain quality and yield of rice. Although much research has been carried out to investigate the influence of fertiliser (recommended NPK addition) on yield and quality of rice grain, little is known about the effect of fertiliser on thermal, pasting, gelling and retrogradation properties of rice flour. The aim of this study was to investigate the influence of recommended fertilisation on functional properties of rice flour from four popular high yielding rice varieties grown in Sri Lanka. Fertiliser (recommended NPK addition) increased the protein content but reduced the apparent amylose content in rice flour except in BG 357. Swelling power and amylose leaching were decreased by fertilizer. [corrected] Pasting onset temperature, cold paste viscosity and setback were increased but peak viscosity and granular breakdown decreased. In response to the fertiliser application, gelatinisation peak temperature was reduced in all varieties except BG 300. However, compared to pasting properties, gelatinisation parameters were not much affected by fertilisation. The extent of amylopectin retrogradation was decreased by fertiliser in BG 305 and BG 352 but unchanged in the other two varieties. Except in BG 305, fertiliser reduced the gel hardness of rice flour but increased the gel cohesiveness. It is apparent that the increased protein and reduced amylose content caused by fertiliser affect the functional properties of rice flour. Copyright © 2011 Society of Chemical Industry.

Optical properties of functional composite silver nanoparticles and their potential use in reproductive medicine

NASA Astrophysics Data System (ADS)

Syrvatka, Vasyl J.; Slyvchuk, Yurij I.; Rozgoni, Ivan I.; Gevkan, Ivan I.; Bilyy, Oleksandr I.

2013-06-01

Silver nanoparticles are promising product of nanotechnology with attractive physicochemical and biological properties. The main aim of the study was to investigate optical properties of functional silver nanoparticles with different composite agents: polyvinylpyrrolidone, bovine serum albumin, hyaluronan and to explore their potential using in reproductive medicine. The date obtained in the study showed that surface modification of nanoparticles leads to change of their optical, physicochemical and biological properties. The optical properties of silver nanoparticles display, that AgNPs with PVP and BSA is most stable in PBS than AgNPs with HA. However the absorption curves after 120 hours of storage show, that AgNPs-HA were the most stable in ethanol. Results show, that silver nanoparticles did not effect on sperm viability and motility, but cause a changes of some biochemical parameters of conditioned medium, particular increase the concentration of triglycerides, activity of alkaline phosphatase, lactate dehydrogenase and decrease the activity of aspartate aminotransferase and alanine aminotransferase after 3 h of in vitro cultivation at 37°C. According to our latest data AgNPs with HA have a less toxic effect on biological processes in rabbits sperm compared with AgNPs with PVP and BSA. Nevertheless all functional composites of silver nanoparticles at the concentration of 0.1 μg/mL have no toxic effect on spermatozoa and can be successfully applied in reproductive medicine at low concentrations as signal enhancers, optical sensors, and biomarkers.

The pronociceptive dorsal reticular nucleus contains mostly tonic neurons and shows a high prevalence of spontaneous activity in block preparation.

PubMed

Sousa, Mafalda; Szucs, Peter; Lima, Deolinda; Aguiar, Paulo

2014-04-01

Despite the importance and significant clinical impact of understanding information processing in the nociceptive system, the functional properties of neurons in many parts of this system are still unknown. In this work we performed whole cell patch-clamp recording in rat brain stem blocks to characterize the electrophysiological properties of neurons in the dorsal reticular nucleus (DRt), a region known to be involved in pronociceptive modulation. We also compared properties of DRt neurons with those in the adjacent parvicellular reticular nucleus and in neighboring regions outside the reticular formation. We found that neurons in the DRt and parvicellular reticular nucleus had similar electrophysiological properties and exhibited mostly toniclike firing patterns, whereas neurons outside the reticular formation showed a larger diversity of firing patterns. Interestingly, more than one-half of the neurons also showed spontaneous activity. While the general view of the reticular formation, being a loosely associated mesh of groups of neurons with diverse function, and earlier reports suggests more electrophysiological heterogeneity, we showed that this is indeed not the case. Our results indicate that functional difference of neurons in the reticular formation may mostly be determined by their connectivity profiles and not by their intrinsic electrophysiological properties. The dominance of tonic neurons in the DRt supports previous conclusions that these neurons encode stimulus intensity through their firing frequency, while the high prevalence of spontaneous activity most likely shapes nociceptive modulation by this brain stem region.

The dopant type and amount governs the electrochemical performance of graphene platforms for the antioxidant activity quantification

NASA Astrophysics Data System (ADS)

Hui, Kai Hwee; Ambrosi, Adriano; Sofer, Zdeněk; Pumera, Martin; Bonanni, Alessandra

2015-05-01

Graphene doped with heteroatoms can show new or improved properties as compared to the original undoped material. It has been reported that the type of heteroatoms and the doping conditions can have a strong influence on the electronic and electrochemical properties of the resulting material. Here, we wish to compare the electrochemical behavior of two n-type and two p-type doped graphenes, namely boron-doped graphenes and nitrogen-doped graphenes containing different amounts of heteroatoms. We show that the boron-doped graphene containing a higher amount of dopants provides the best electroanalytical performance in terms of calibration sensitivity, selectivity and linearity of response for the detection of gallic acid normally used as the standard probe for the quantification of antioxidant activity of food and beverages. Our findings demonstrate that the type and amount of heteroatoms used for the doping have a profound influence on the electrochemical detection of gallic acid rather than the structural properties of the materials such as amounts of defects, oxygen functionalities and surface area. This finding has a profound influence on the application of doped graphenes in the field of analytical chemistry.Graphene doped with heteroatoms can show new or improved properties as compared to the original undoped material. It has been reported that the type of heteroatoms and the doping conditions can have a strong influence on the electronic and electrochemical properties of the resulting material. Here, we wish to compare the electrochemical behavior of two n-type and two p-type doped graphenes, namely boron-doped graphenes and nitrogen-doped graphenes containing different amounts of heteroatoms. We show that the boron-doped graphene containing a higher amount of dopants provides the best electroanalytical performance in terms of calibration sensitivity, selectivity and linearity of response for the detection of gallic acid normally used as the standard probe for the quantification of antioxidant activity of food and beverages. Our findings demonstrate that the type and amount of heteroatoms used for the doping have a profound influence on the electrochemical detection of gallic acid rather than the structural properties of the materials such as amounts of defects, oxygen functionalities and surface area. This finding has a profound influence on the application of doped graphenes in the field of analytical chemistry. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01045d

Study by molecular dynamics of the influence of temperature and pressure on the optical properties of undoped 3C-SiC structures

NASA Astrophysics Data System (ADS)

Domingues, Gilberto; Monthe, Aubin Mekeze; Guévelou, Simon; Rousseau, Benoit

2018-01-01

Silicon carbide (SiC)-based open-cell foams appear to be promising porous materials for designing high-temperature energy conversion systems such as volumetric solar receivers. In these media, heat transfers and fluid flows occur simultaneously. The numerical models developed for computing the thermal efficiencies of SiC foams must take into account the energy contribution of thermal radiation. In particular, the thermal radiative properties of these foams must be accurately known. This explains why knowledge of the pressure and temperature dependences of the optical properties of the crystalline parts, which compose the foams, is of primary concern for computing the latter properties correctly. However, the data available in the literature provide the evolution laws of the dielectric functions, needed to calculate the optical properties, as dependent on one thermodynamic parameter at a time. To deal with this issue, a study of the temperature/pressure influence on the dielectric functions of a silicon carbide structure by simulation with molecular dynamics (MD) is presented in this paper. The Vashishta interaction potential, based on the sum of two- and three-body terms, is used in this study. The simulations are carried out on undoped 3C-SiC at pressures ranging from 0.2 to 20 GPa and temperatures ranging from 300 K to 1500 K. The dielectric functions are obtained by applying the linear response theory and comparing them with values provided in the literature, using a Lorentz model. The simulated results, in good agreement with the experimental ones, make it possible to establish the evolution laws of the dielectric functions with both parameters, temperature and pressure, applicable to any field requiring the use of undoped silicon carbide.

Validation of the Behaviour Rating Inventory of Executive Function - Adult Version (BRIEF-A) in the obese with and without binge eating disorder.

PubMed

Rouel, Melissa; Raman, Jayanthi; Hay, Phillipa; Smith, Evelyn

2016-12-01

Obesity and binge eating disorder (BED) are both associated with deficiencies in executive function. The Behaviour Rating Inventory of Executive Function - Adult Version (BRIEF-A) is a self-report measure that assesses executive function. This study aimed to examine the psychometric properties of the BRIEF-A in an obese population, with and without BED, and to explore the differences on the BRIEF-A in the obese, with and without BED, compared to normative sample. 98 obese participants (70 BED) completed the BRIEF-A, DASS-21 and several performance-based measures of executive function. 30 participants completed a repeat assessment two months later. There was evidence of good internal consistency and test-retest reliability, however evidence for construct and convergent validity was mixed. Additionally, it was found that obese individuals report significantly more executive function difficulties on the BRIEF-A than the normative sample. Further, obese with BED report more executive function difficulties than those without. This study shows some evidence of sound psychometric properties of the BRIEF-A in an obese sample, however more research is required to understand the nature of executive function being measured. Copyright © 2016 Elsevier Ltd. All rights reserved.

Efficient sampling of reversible cross-linking polymers: Self-assembly of single-chain polymeric nanoparticles

NASA Astrophysics Data System (ADS)

Oyarzún, Bernardo; Mognetti, Bortolo Matteo

2018-03-01

We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by the systems lacking selective interactions. The scales at which the functional properties of these materials emerge are difficult to model, especially in the reversible regime where such properties result from many binding/unbinding events. This difficulty is related to large entropic barriers associated with the formation of intra-molecular loops. In this work, we present a simulation scheme that sidesteps configurational costs by dedicated Monte Carlo moves capable of binding/unbinding reactive sites in a single step. Cross-linking reactions are implemented by trial moves that reconstruct chain sections attempting, at the same time, a dimerization reaction between pairs of reactive sites. The model is parametrized by the reaction equilibrium constant of the reactive species free in solution. This quantity can be obtained by means of experiments or atomistic/quantum simulations. We use the proposed methodology to study the self-assembly of single-chain polymeric nanoparticles, starting from flexible precursors carrying regularly or randomly distributed reactive sites. We focus on understanding differences in the morphology of chain nanoparticles when linkages are reversible as compared to the well-studied case of irreversible reactions. Intriguingly, we find that the size of regularly functionalized chains, in good solvent conditions, is non-monotonous as a function of the degree of functionalization. We clarify how this result follows from excluded volume interactions and is peculiar of reversible linkages and regular functionalizations.

Distinct taxonomic and functional composition of soil microbiomes along the gradient forest-restinga-mangrove in southeastern Brazil.

PubMed

Mendes, Lucas William; Tsai, Siu Mui

2018-01-01

Soil microorganisms play crucial roles in ecosystem functioning, and the central goal in microbial ecology studies is to elucidate which factors shape community structure. A better understanding of the relationship between microbial diversity, functions and environmental parameters would increase our ability to set conservation priorities. Here, the bacterial and archaeal community structure in Atlantic Forest, restinga and mangrove soils was described and compared based on shotgun metagenomics. We hypothesized that each distinct site would harbor a distinct taxonomic and functional soil community, which is influenced by environmental parameters. Our data showed that the microbiome is shaped by soil properties, with pH, base saturation, boron and iron content significantly correlated to overall community structure. When data of specific phyla were correlated to specific soil properties, we demonstrated that parameters such as boron, copper, sulfur, potassium and aluminum presented significant correlation with the most number of bacterial groups. Mangrove soil was the most distinct site and presented the highest taxonomic and functional diversity in comparison with forest and restinga soils. From the total 34 microbial phyla identified, 14 were overrepresented in mangrove soils, including several archaeal groups. Mangrove soils hosted a high abundance of sequences related to replication, survival and adaptation; forest soils included high numbers of sequences related to the metabolism of nutrients and other composts; while restinga soils included abundant genes related to the metabolism of carbohydrates. Overall, our finds show that the microbial community structure and functional potential were clearly different across the environmental gradient, followed by functional adaptation and both were related to the soil properties.

Iridescence from photonic crystals and its suppression in butterfly scales

PubMed Central

Poladian, Leon; Wickham, Shelley; Lee, Kwan; Large, Maryanne C.J.

2008-01-01

Regular three-dimensional periodic structures have been observed in the scales of over half a dozen butterfly species. We compare several of these structures: we calculate their photonic bandgap properties; measure the angular variation of the reflection spectra; and relate the observed iridescence (or its suppression) to the structures. We compare the mechanisms for iridescence suppression in different species and conclude with some speculations about form, function, development and evolution. PMID:18980932

Increasing fish taxonomic and functional richness affects ecosystem properties of small headwater prairie streams

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

Martin, Erika C.; Gido, Keith B.; Bello, Nora

Stream fish can regulate their environment through direct and indirect pathways, and the relative influence of communities with different taxonomic and functional richness on ecosystem properties likely depends on habitat structure. Given this complexity, it is not surprising that observational studies of how stream fish communities influence ecosystems have shown mixed results. In this study, we evaluated the effect of an observed gradient of taxonomic (zero, one, two or three species) and functional (zero, one or two groups) richness of fishes on several key ecosystem properties in experimental stream mesocosms. Our study simulated small (less than two metres wide) headwatermore » prairie streams with a succession of three pool-riffle structures (upstream, middle and downstream) per mesocosm. Additionally, ecosystem responses included chlorophyll a from floating algal mats and benthic algae, benthic organic matter, macroinvertebrates (all as mass per unit area), algal filament length and stream metabolism (photosynthesis and respiration rate). Ecosystem responses were analysed individually using general linear mixed models. Significant treatment (taxonomic and functional richness) by habitat (pools and riffles) interactions were found for all but one ecosystem response variable. After accounting for location (upstream, middle and downstream) effects, the presence of one or two grazers resulted in shorter mean algal filament lengths in pools compared to no-fish controls. These observations suggest grazers can maintain short algal filaments in pools, which may inhibit long filaments from reaching the surface. Accordingly, floating algal mats decreased in mid- and downstream locations in grazer treatment relative to no-fish controls. At the scale of the entire reach, gross primary productivity and respiration were greater in treatments with two grazer species compared to mixed grazer/insectivore or control treatments. Lastly, the distribution of stream resources across habitat types and locations within a reach can therefore be influenced by the taxonomic and functional composition of fishes in small prairie streams. Thus, disturbances that alter diversity of these systems might have unexpected ecosystem-level consequences.« less

Investigating the sources of variability in the dynamic response of built-up structures through a linear analytical model

NASA Astrophysics Data System (ADS)

Abolfathi, Ali; O'Boy, Dan J.; Walsh, Stephen J.; Fisher, Stephen A.

2017-01-01

It is well established that the dynamic response of a number of nominally identical built-up structures are often different and the variability increases with increasing complexity of the structure. Furthermore, the effects of the different parameters, for example the variation in joint locations or the range of the Young's modulus, on the dynamic response of the system are not the same. In this paper, the effects of different material and geometric parameters on the variability of a vibration transfer function are compared using an analytical model of a simple linear built-up structure that consist of two plates connected by a single mount. Similar results can be obtained if multiple mounts are used. The scope of this paper is limited to a low and medium frequency range where usually deterministic models are used for vibrational analysis. The effect of the mount position and also the global variation in the properties of the plate, such as modulus of elasticity or thickness, is higher on the variability of vibration transfer function than the effect of the mount properties. It is shown that the vibration transfer function between the plates is independent of the mount property if a stiff enough mount with a small mass is implemented. For a soft mount, there is a direct relationship between the mount impedance and the variation in the vibration transfer function. Furthermore, there are a range of mount stiffnesses between these two extreme cases at which the vibration transfer function is more sensitive to changes in the stiffness of the mount than when compared to a soft mount. It is found that the effect of variation in the mount damping and the mount mass on the variability is negligible. Similarly, the effect of the plate damping on the variability is not significant.

Increasing fish taxonomic and functional richness affects ecosystem properties of small headwater prairie streams

DOE PAGES

Martin, Erika C.; Gido, Keith B.; Bello, Nora; ...

2016-04-06

Stream fish can regulate their environment through direct and indirect pathways, and the relative influence of communities with different taxonomic and functional richness on ecosystem properties likely depends on habitat structure. Given this complexity, it is not surprising that observational studies of how stream fish communities influence ecosystems have shown mixed results. In this study, we evaluated the effect of an observed gradient of taxonomic (zero, one, two or three species) and functional (zero, one or two groups) richness of fishes on several key ecosystem properties in experimental stream mesocosms. Our study simulated small (less than two metres wide) headwatermore » prairie streams with a succession of three pool-riffle structures (upstream, middle and downstream) per mesocosm. Additionally, ecosystem responses included chlorophyll a from floating algal mats and benthic algae, benthic organic matter, macroinvertebrates (all as mass per unit area), algal filament length and stream metabolism (photosynthesis and respiration rate). Ecosystem responses were analysed individually using general linear mixed models. Significant treatment (taxonomic and functional richness) by habitat (pools and riffles) interactions were found for all but one ecosystem response variable. After accounting for location (upstream, middle and downstream) effects, the presence of one or two grazers resulted in shorter mean algal filament lengths in pools compared to no-fish controls. These observations suggest grazers can maintain short algal filaments in pools, which may inhibit long filaments from reaching the surface. Accordingly, floating algal mats decreased in mid- and downstream locations in grazer treatment relative to no-fish controls. At the scale of the entire reach, gross primary productivity and respiration were greater in treatments with two grazer species compared to mixed grazer/insectivore or control treatments. Lastly, the distribution of stream resources across habitat types and locations within a reach can therefore be influenced by the taxonomic and functional composition of fishes in small prairie streams. Thus, disturbances that alter diversity of these systems might have unexpected ecosystem-level consequences.« less

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations.

PubMed

Deng, Lu; Du, Jincheng

2018-01-14

Borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Q n distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3 B and 4 B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests are needed in simulations of the borosilicate glasses depending on the targeted properties. The results also shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.

Functional gradients in the pericarp of the green coconut inspire asymmetric fibre-composites with improved impact strength, and preserved flexural and tensile properties.

PubMed

Graupner, Nina; Labonte, David; Humburg, Heide; Buzkan, Tayfun; Dörgens, Anna; Kelterer, Wiebke; Müssig, Jörg

2017-02-28

Here we investigate the mechanical properties and structural design of the pericarp of the green coconut (Cocos nucifera L.). The pericarp showed excellent impact characteristics, and mechanical tests of its individual components revealed gradients in stiffness, strength and elongation at break from the outer to the inner layer of the pericarp. In order to understand more about the potential effect of such gradients on 'bulk' material properties, we designed simple, graded, cellulose fibre-reinforced polylactide (PLA) composites by stacking layers reinforced with fibres of different mechanical properties. Tensile properties of the graded composites were largely determined by the 'weakest' fibre, irrespective of the fibre distribution. However, a graded design led to pronounced asymmetric bending and impact properties. Bio-inspired, asymmetrically graded composites showed a flexural strength and modulus comparable to that of the strongest reference samples, but the elongation at maximum load was dependent on the specimen orientation. The impact strength of the graded composites showed a similar orientation-dependence, and peak values exceeded the impact strength of a non-graded reference composite containing identical fibre fractions by up to a factor of three. In combination, our results show that an asymmetric, systematic variation of fibre properties can successfully combine desirable properties of different fibre types, suggesting new routes for the development of high-performance composites, and improving our understanding of the structure-function relationship of the coconut pericarp.

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Deng, Lu; Du, Jincheng

2018-01-01

Borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Qn distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3B and 4B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests are needed in simulations of the borosilicate glasses depending on the targeted properties. The results also shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.

New strategy for surface functionalization of periodic mesoporous silica based on meso-HSiO1.5.

PubMed

Xie, Zhuoying; Bai, Ling; Huang, Suwen; Zhu, Cun; Zhao, Yuanjin; Gu, Zhong-Ze

2014-01-29

Organic functionalization of periodic mesoporous silicas (PMSs) offers a way to improve their excellent properties and wide applications owing to their structural superiority. In this study, a new strategy for organic functionalization of PMSs is demonstrated by hydrosilylation of the recently discovered "impossible" periodic mesoporous hydridosilica, meso-HSiO1.5. This method overcomes the disadvantages of present pathways for organic functionalization of PMSs with organosilica. Moreover, compared to the traditional functionalization on the surface of porous silicon by hydrosilylation, the template-synthesized meso-HSiO1.5 is more flexible to access functional-groups-loaded PMSs with adjustable microstructures. The new method and materials will have wider applications based on both the structure and surface superiorities.

Menthol enhances nicotine-induced locomotor sensitization and in vivo functional connectivity in adolescence.

PubMed

Thompson, Matthew F; Poirier, Guillaume L; Dávila-García, Martha I; Huang, Wei; Tam, Kelly; Robidoux, Maxwell; Dubuke, Michelle L; Shaffer, Scott A; Colon-Perez, Luis; Febo, Marcelo; DiFranza, Joseph R; King, Jean A

2018-03-01

Mentholated cigarettes capture a quarter of the US market, and are disproportionately smoked by adolescents. Menthol allosterically modulates nicotinic acetylcholine receptor function, but its effects on the brain and nicotine addiction are unclear. To determine if menthol is psychoactive, we assessed locomotor sensitization and brain functional connectivity. Adolescent male Sprague Dawley rats were administered nicotine (0.4 mg/kg) daily with or without menthol (0.05 mg/kg or 5.38 mg/kg) for nine days. Following each injection, distance traveled in an open field was recorded. One day after the sensitization experiment, functional connectivity was assessed in awake animals before and after drug administration using magnetic resonance imaging. Menthol (5.38 mg/kg) augmented nicotine-induced locomotor sensitization. Functional connectivity was compared in animals that had received nicotine with or without the 5.38 mg/kg dosage of menthol. Twenty-four hours into withdrawal after the last drug administration, increased functional connectivity was observed for ventral tegmental area and retrosplenial cortex with nicotine+menthol compared to nicotine-only exposure. Upon drug re-administration, the nicotine-only, but not the menthol groups, exhibited altered functional connectivity of the dorsal striatum with the amygdala. Menthol, when administered with nicotine, showed evidence of psychoactive properties by affecting brain activity and behavior compared to nicotine administration alone.

Whey Proteins Are More Efficient than Casein in the Recovery of Muscle Functional Properties following a Casting Induced Muscle Atrophy

PubMed Central

Martin, Vincent; Ratel, Sébastien; Siracusa, Julien; Le Ruyet, Pascale; Savary-Auzeloux, Isabelle; Combaret, Lydie; Guillet, Christelle; Dardevet, Dominique

2013-01-01

The purpose of this study was to investigate the effect of whey supplementation, as compared to the standard casein diet, on the recovery of muscle functional properties after a casting-induced immobilization period. After an initial (I0) evaluation of the contractile properties of the plantarflexors (isometric torque-frequency relationship, concentric power-velocity relationship and a fatigability test), the ankle of 20 male adult rats was immobilized by casting for 8 days. During this period, rats were fed a standard diet with 13% of casein (CAS). After cast removal, rats received either the same diet or a diet with 13% of whey proteins (WHEY). A control group (n = 10), non-immobilized but pair-fed to the two other experimental groups, was also studied and fed with the CAS diet. During the recovery period, contractile properties were evaluated 7 (R7), 21 (R21) and 42 days (R42) after cast removal. The immobilization procedure induced a homogeneous depression of average isometric force at R7 (CAS: − 19.0±8.2%; WHEY: − 21.7±8.4%; P<0.001) and concentric power (CAS: − 26.8±16.4%, P<0.001; WHEY: − 13.5±21.8%, P<0.05) as compared to I0. Conversely, no significant alteration of fatigability was observed. At R21, isometric force had fully recovered in WHEY, especially for frequencies above 50 Hz, whereas it was still significantly depressed in CAS, where complete recovery occurred only at R42. Similarly, recovery of concentric power was faster at R21 in the 500−700°/s range in the WHEY group. These results suggest that recovery kinetics varied between diets, the diet with the whey proteins promoting a faster recovery of isometric force and concentric power output as compared to the casein diet. These effects were more specifically observed at force level and movement velocities that are relevant for functional abilities, and thus natural locomotion. PMID:24069411

The importance of the external potential on group electronegativity.

PubMed

Leyssens, Tom; Geerlings, Paul; Peeters, Daniel

2005-11-03

The electronegativity of groups placed in a molecular environment is obtained using CCSD calculations of the electron affinity and ionization energy. A point charge model is used as an approximation of the molecular environment. The electronegativity values obtained in the presence of a point charge model are compared to the isolated group property to estimate the importance of the external potential on the group's electronegativity. The validity of the "group in molecule" electronegativities is verified by comparing EEM (electronegativity equalization method) charge transfer values to the explicitly calculated natural population analysis (NPA) ones, as well as by comparing the variation in electronegativity between the isolated functional group and the functional group in the presence of a modeled environment with the variation based on a perturbation expansion of the chemical potential.

Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Hodille, E. A.; Ferro, Y.; Nordlund, K.

2018-04-01

An analytical interatomic bond order potential for the Be-O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involving oxygen or oxide layers on beryllium, as well as simulations of BeO nanotubes and nanosheets. We apply the potential in a study of oxygen irradiation of Be surfaces, and observe the early stages of an oxide layer forming on the Be surface. Predicted thermal and elastic properties of BeO nanotubes and nanosheets are simulated and compared with published ab initio data.

Effect of carbon nanotube functionalization on mechanical and thermal properties of cross-linked epoxy-carbon nanotube nanocomposites: role of strengthening the interfacial interactions.

PubMed

Khare, Ketan S; Khabaz, Fardin; Khare, Rajesh

2014-05-14

We have used amido-amine functionalized carbon nanotubes (CNTs) that form covalent bonds with cross-linked epoxy matrices to elucidate the role of the matrix-filler interphase in the enhancement of mechanical and thermal properties in these nanocomposites. For the base case of nanocomposites of cross-linked epoxy and pristine single-walled CNTs, our previous work (Khare, K. S.; Khare, R. J. Phys. Chem. B 2013, 117, 7444-7454) has shown that weak matrix-filler interactions cause the interphase region in the nanocomposite to be more compressible. Furthermore, because of the weak matrix-filler interactions, the nanocomposite containing dispersed pristine CNTs has a glass transition temperature (Tg) that is ∼66 K lower than the neat polymer. In this work, we demonstrate that in spite of the presence of stiff CNTs in the nanocomposite, the Young's modulus of the nanocomposite containing dispersed pristine CNTs is virtually unchanged compared to the neat cross-linked epoxy. This observation suggests that the compressibility of the matrix-filler interphase interferes with the ability of the CNTs to reinforce the matrix. Furthermore, when the compressibility of the interphase is reduced by the use of amido-amine functionalized CNTs, the mechanical reinforcement due to the filler is more effective, resulting in a ∼50% increase in the Young's modulus compared to the neat cross-linked epoxy. Correspondingly, the functionalization of the CNTs also led to a recovery in the Tg making it effectively the same as the neat polymer and also resulted in a ∼12% increase in the thermal conductivity of the nanocomposite containing functionalized CNTs compared to that containing pristine CNTs. These results demonstrate that the functionalization of the CNTs facilitates the transfer of both mechanical load and thermal energy across the matrix-filler interface.

Comparing current definitions of return to work: a measurement approach.

PubMed

Steenstra, I A; Lee, H; de Vroome, E M M; Busse, J W; Hogg-Johnson, S J

2012-09-01

Return-to-work (RTW) status is an often used outcome in work and health research. In low back pain, work is regarded as a normal activity a worker should return to in order to fully recover. Comparing outcomes across studies and even jurisdictions using different definitions of RTW can be challenging for readers in general and when performing a systematic review in particular. In this study, the measurement properties of previously defined RTW outcomes were examined with data from two studies from two countries. Data on RTW in low back pain (LBP) from the Canadian Early Claimant Cohort (ECC); a workers' compensation based study, and the Dutch Amsterdam Sherbrooke Evaluation (ASE) study were analyzed. Correlations between outcomes, differences in predictive validity when using different outcomes and construct validity when comparing outcomes to a functional status outcome were analyzed. In the ECC all definitions were highly correlated and performed similarly in predictive validity. When compared to functional status, RTW definitions in the ECC study performed fair to good on all time points. In the ASE study all definitions were highly correlated and performed similarly in predictive validity. The RTW definitions, however, failed to compare or compared poorly with functional status. Only one definition compared fairly on one time point. Differently defined outcomes are highly correlated, give similar results in prediction, but seem to differ in construct validity when compared to functional status depending on societal context or possibly birth cohort. Comparison of studies using different RTW definitions appears valid as long as RTW status is not considered as a measure of functional status.

Effects of gamma irradiation on the protein characteristics and functional properties of sesame (Sesamum indicum L.) seeds

NASA Astrophysics Data System (ADS)

Hassan, Amro B.; Mahmoud, Nagat S.; Elmamoun, Khalid; Adiamo, Oladipupo Q.; Mohamed Ahmed, Isam A.

2018-03-01

This study was aimed at investigating the effect of gamma irradiation at various doses (0.5, 1.0, 1.5 and 2.0 kGy) on protein characteristics and functional properties of sesame seeds. Gamma radiation at high doses (>1.0 kGy) significantly (P ≤ 0.05) increased globulin and albumin fractions of sesame protein. Concomitant (P ≤ 0.05) increase of in-vitro protein digestibility was noticed in irradiated sesame flour compared to non-radiated sample. Maximum protein solubility was observed in sesame flour irradiated at 1.0 kGy. SDS-PAGE electrophoretic patterns of total sesame protein were not affected by irradiation process. Significant enhancement (P ≤ 0.05) in emulsification capacity (EC) and emulsion stability (ES) was recorded after irradiation at a dose level of 1.0 and 1.5-2.0 kGy, respectively. Foaming capacity reached a significantly maximum value in sesame flour irradiated at 1.0 kGy while foaming stability was not significantly affected by gamma irradiation. It can be concluded that gamma radiation enhances the protein and functional properties of sesame flour and thus can be employed as an effective method of preserving sesame flour and its products.

Scheming of microwave shielding effectiveness for X band considering functionalized MWNTs/epoxy composites

NASA Astrophysics Data System (ADS)

Bal, S.; Saha, S.

2016-02-01

Present typescript encompasses anextraordinary electrical and mechanical behaviors of carboxylic (-COOH) functionalized multiwall carbon nanotube (MWNTs)/epoxy composites at low wt.% (0,5, 0,75, 1wt.%). Functionalization on the surface of the nanotube assists MWNTs in dispersing it into epoxy polymer in a respectable manner, Fabricated composites are exposed to different characterization techniques in order to examine the overall physical properties, Microwave shielding effectiveness (SE) for X band (8-12 GHz) and the flexural properties have been premeditated to predict the electrical and mechanical performances. It was found that the total SE of the nanocomposites was increased with the positive gradient of MWNT contents, The best result was recorded for 1 wt.% MWNT loading (SE of about 51,72 dB).In addition, incorporation of nanofillers enhanced the flexural modulus, flexural strength and micro-hardness of the resulting composites while comparing with neat epoxy, Nanocomposites with 0,75 wt,% MWNT loading demonstrated an incrementof 101% in modulus than that of neat epoxy, Theincrement in mechanical properties was due to achievement of good dispersion quality, effective bonding between MWNTs and epoxy polymer analyzed by micrographs of fracture surfaces

Covalent functionalization of reduced graphene oxide with porphyrin by means of diazonium chemistry for nonlinear optical performance

NASA Astrophysics Data System (ADS)

Wang, Aijian; Yu, Wang; Huang, Zhipeng; Zhou, Feng; Song, Jingbao; Song, Yinglin; Long, Lingliang; Cifuentes, Marie P.; Humphrey, Mark G.; Zhang, Long; Shao, Jianda; Zhang, Chi

2016-03-01

Reduced graphene oxide (RGO)-porphyrin (TPP) nanohybrids (RGO-TPP 1 and RGO-TPP 2) were prepared by two synthetic routes that involve functionalization of the RGO using diazonium salts. The microscopic structures, morphology, photophysical properties and nonlinear optical performance of the resultant RGO-TPP nanohybrids were investigated. The covalent bonding of the porphyrin-functionalized-RGO nanohybrid materials was confirmed by Fourier transform infrared spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, and thermogravimetric analysis. Attachment of the porphyrin units to the surface of the RGO by diazotization significantly improves the solubility and ease of processing of these RGO-based nanohybrid materials. Ultraviolet/visible absorption and steady-state fluorescence studies indicate considerable π-π interactions and effective photo-induced electron and/or energy transfer between the porphyrin moieties and the extended π-system of RGO. The nonlinear optical properties of RGO-TPP 1 and RGO-TPP 2 were investigated by open-aperture Z-scan measurements at 532 nm with both 4 ns and 21 ps laser pulses, the results showing that the chemical nanohybrids exhibit improved nonlinear optical properties compared to those of the benchmark material C60, and the constituent RGO or porphyrins.

Toward Semistructural Cellulose Nanocomposites: The Need for Scalable Processing and Interface Tailoring.

PubMed

Ansari, Farhan; Berglund, Lars A

2018-04-11

Cellulose nanocomposites can be considered for semistructural load-bearing applications where modulus and strength requirements exceed 10 GPa and 100 MPa, respectively. Such properties are higher than for most neat polymers but typical for molded short glass fiber composites. The research challenge for polymer matrix biocomposites is to develop processing concepts that allow high cellulose nanofibril (CNF) content, nanostructural control in the form of well-dispersed CNF, the use of suitable polymer matrices, as well as molecular scale interface tailoring to address moisture effects. From a practical point of view, the processing concept needs to be scalable so that large-scale industrial processing is feasible. The vast majority of cellulose nanocomposite studies elaborate on materials with low nanocellulose content. An important reason is the challenge to prevent CNF agglomeration at high CNF content. Research activities are therefore needed on concepts with the potential for rapid processing with controlled nanostructure, including well-dispersed fibrils at high CNF content so that favorable properties are obtained. This perspective discusses processing strategies, agglomeration problems, opportunities, and effects from interface tailoring. Specifically, preformed CNF mats can be used to design nanostructured biocomposites with high CNF content. Because very few composite materials combine functional and structural properties, CNF materials are an exception in this sense. The suggested processing concept could include functional components (inorganic clays, carbon nanotubes, magnetic nanoparticles, among others). In functional three-phase systems, CNF networks are combined with functional components (nanoparticles or fibril coatings) together with a ductile polymer matrix. Such materials can have functional properties (optical, magnetic, electric, etc.) in combination with mechanical performance, and the comparably low cost of nanocellulose may facilitate the use of large nanocomposite structures in industrial applications.

Modulating optical properties of graphene oxide: role of prominent functional groups.

PubMed

Johari, Priya; Shenoy, Vivek B

2011-09-27

To modulate the electronic and optical properties of graphene oxide via controlled deoxidation, a proper understanding of the role of the individual functional group in determining these properties is required. We, therefore, have performed ab initio density functional theory based calculations to study the electronic and optical properties of model structures of graphene oxide with different coverages and compositions. In particular, we considered various concentrations of major functional groups like epoxides, hydroxyls, and carbonyls, which mainly consititute the graphene oxide and the reduced graphene oxide. Our calculated electron energy loss spectra (EELS) demonstrate the π plasmon peak to be less sensitive, while π + σ plasmon is found to have a significant blue shift of about 1.0-3.0 eV, when the concentration of epoxy and hydroxyl functional groups in graphene oxide vary from 25% to 75%. However, the increase in carbonyl groups in the center of the graphene sheet creates holes, which lead to the red shift of the EELS. In the case of 37.5% of oxygen-to-carbon ratio, we find the π plasmon peak to be shifted by roughly 1.0 eV as compared to that of the pristine graphene. Our results agree well with the experimental findings which suggest a blue shift in the EELS of graphene oxide and an absorption feature due to a π electron transition of the carbonyl groups at a lower energy than that of epoxy and hydroxyl groups. We also show that the increase in the width of the hole created by the carbonyl groups significantly decreases the optical gap and opens the band gap, and thus, we argue that reduced graphene oxide with mostly carbonyl groups could be a useful material for developing tunable opto-electronic nanodevices. © 2011 American Chemical Society

Vortex pinning properties in Fe-chalcogenides

NASA Astrophysics Data System (ADS)

Leo, A.; Grimaldi, G.; Guarino, A.; Avitabile, F.; Nigro, A.; Galluzzi, A.; Mancusi, D.; Polichetti, M.; Pace, S.; Buchkov, K.; Nazarova, E.; Kawale, S.; Bellingeri, E.; Ferdeghini, C.

2015-12-01

Among the families of iron-based superconductors, the 11-family is one of the most attractive for high field applications at low temperatures. Optimization of the fabrication processes for bulk, crystalline and/or thin film samples is the first step in producing wires and/or tapes for practical high power conductors. Here we present the results of a comparative study of pinning properties in iron-chalcogenides, investigating the flux pinning mechanisms in optimized Fe(Se{}1-xTe x ) and FeSe samples by current-voltage characterization, magneto-resistance and magnetization measurements. In particular, from Arrhenius plots in magnetic fields up to 9 T, the activation energy is derived as a function of the magnetic field, {U}0(H), whereas the activation energy as a function of temperature, U(T), is derived from relaxation magnetization curves. The high pinning energies, high upper critical field versus temperature slopes near critical temperatures, and highly isotropic pinning properties make iron-chalcogenide superconductors a technological material which could be a real competitor to cuprate high temperature superconductors for high field applications.

A Single Molecular Diels-Alder Crosslinker for Achieving Recyclable Cross-Linked Polymers.

PubMed

Chen, Shengli; Wang, Fenfen; Peng, Yongjin; Chen, Tiehong; Wu, Qiang; Sun, Pingchuan

2015-09-01

A triol-functional crosslinker combining the thermoreversible properties of Diels-Alder (DA) adducts in one molecule is designed, synthesized, and used as an ideal substitute of a traditional crosslinker to prepare thermal recyclable cross-linked polyurethanes with excellent mechanical properties and recyclability in a very simple and efficient way. The recycle property of these materials achieved by the DA/retro-DA reaction at a suitable temperature is verified by differential scanning calorimetry and in situ variable temperature solid-state NMR experiments during the cyclic heating and cooling processes. The thermal recyclability and remending ability of the bulk polyurethanes is demonstrated by three polymer processing methods, including hot-press molding, injection molding, and solution casting. It is notable that all the recycled cross-linked polymers display nearly invariable elongation/stress at break compared to the as-synthesized samples. Further end-group functionalization of this single molecular DA crosslinker provides the potential in preparing a wide range of recyclable cross-linked polymers. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quasi- and pseudo-maximum likelihood estimators for discretely observed continuous-time Markov branching processes

PubMed Central

Chen, Rui; Hyrien, Ollivier

2011-01-01

This article deals with quasi- and pseudo-likelihood estimation in a class of continuous-time multi-type Markov branching processes observed at discrete points in time. “Conventional” and conditional estimation are discussed for both approaches. We compare their properties and identify situations where they lead to asymptotically equivalent estimators. Both approaches possess robustness properties, and coincide with maximum likelihood estimation in some cases. Quasi-likelihood functions involving only linear combinations of the data may be unable to estimate all model parameters. Remedial measures exist, including the resort either to non-linear functions of the data or to conditioning the moments on appropriate sigma-algebras. The method of pseudo-likelihood may also resolve this issue. We investigate the properties of these approaches in three examples: the pure birth process, the linear birth-and-death process, and a two-type process that generalizes the previous two examples. Simulations studies are conducted to evaluate performance in finite samples. PMID:21552356

Optimum gradient material for a functionally graded dental implant using metaheuristic algorithms.

PubMed

Sadollah, Ali; Bahreininejad, Ardeshir

2011-10-01

Despite dental implantation being a great success, one of the key issues facing it is a mismatch of mechanical properties between engineered and native biomaterials, which makes osseointegration and bone remodeling problematical. Functionally graded material (FGM) has been proposed as a potential upgrade to some conventional implant materials such as titanium for selection in prosthetic dentistry. The idea of an FGM dental implant is that the property would vary in a certain pattern to match the biomechanical characteristics required at different regions in the hosting bone. However, matching the properties does not necessarily guarantee the best osseointegration and bone remodeling. Little existing research has been reported on developing an optimal design of an FGM dental implant for promoting long-term success. Based upon remodeling results, metaheuristic algorithms such as the genetic algorithms (GAs) and simulated annealing (SA) have been adopted to develop a multi-objective optimal design for FGM implantation design. The results are compared with those in literature. Copyright © 2011 Elsevier Ltd. All rights reserved.

Synthesis and Fabrication of Nanocomposite Fibers of Collagen-Cellulose Nanocrystals by Coelectrocompaction.

PubMed

Cudjoe, Elvis; Younesi, Mousa; Cudjoe, Edward; Akkus, Ozan; Rowan, Stuart J

2017-04-10

An electrochemical process has been used to compact cellulose nanocrystals (CNC) and access aligned micron-sized CNC fibers. Placing a current across aqueous solutions of carboxylic acid functionalized CNCs (t-CNC-COOH) or carboxylic acid/primary amine functionalized CNCs (t-CNC-COOH-NH 2 ) creates a pH gradient between the electrodes, which results in the migration and concentration of the CNC fibers at their isoelectric point. By matching the carboxylic acid/amine ratio of CNCs and collagen (ca. 30:70 carboxylic acid:amine ratio), it is possible to coelectrocompact both nanofibers and access aligned nanocomposite fibers. t-CNC-COOH-NH 2 /collagen fibers showed a maximum increase in mechanical properties at 5 wt % of t-CNC-COOH-NH 2 . Compared to collagen/CNC films which have no alignment in the plane of the films, the tensile properties of the aligned fibers show a significant enhancement in the wet mechanical properties (40 MPa vs 230 MPa) for the 5 wt % of t-CNC-COOH-NH 2 /collagen films and fiber, respectively.

Enhanced functional connectivity properties of human brains during in-situ nature experience

PubMed Central

2016-01-01

In this study, we investigated the impacts of in-situ nature and urban exposure on human brain activities and their dynamics. We randomly assigned 32 healthy right-handed college students (mean age = 20.6 years, SD = 1.6; 16 males) to a 20 min in-situ sitting exposure in either a nature (n = 16) or urban environment (n = 16) and measured their Electroencephalography (EEG) signals. Analyses revealed that a brief in-situ restorative nature experience may induce more efficient and stronger brain connectivity with enhanced small-world properties compared with a stressful urban experience. The enhanced small-world properties were found to be correlated with “coherent” experience measured by Perceived Restorativeness Scale (PRS). Exposure to nature also induces stronger long-term correlated activity across different brain regions with a right lateralization. These findings may advance our understanding of the functional activities during in-situ environmental exposures and imply that a nature or nature-like environment may potentially benefit cognitive processes and mental well-being. PMID:27547533

What is biodiversity? Stepping forward from barcoding to understanding biological differences.

PubMed

Nikinmaa, Mikko

2014-10-01

This opinion paper gives personal views of the direction that cataloguing biodiversity should be going in. Although molecular taxonomy enables rapid and high throughput identification of species, it needs to be anchored to traditional taxonomy, because without information of actual biological properties of species, DNA barcoding just reports differences in selected DNA sequences, which need not have anything to do with the biological properties of the organisms, and the reasons for the development of the species. Since functional differences are the most common reason behind species differences, the future of cataloguing biodiversity and biodiversity research is, in my opinion, in trying to integrate genomic research to comparative physiology in order to be able to evaluate which functional properties have likely been important in generating biodiversity. This task is overwhelming, and requires forgetting the traditional disciplines. Further, major problems associated with the present-day treatment of genomic data are presented from my viewpoint. Copyright © 2014 Elsevier B.V. All rights reserved.

Investigating the Intersession Reliability of Dynamic Brain-State Properties.

PubMed

Smith, Derek M; Zhao, Yrian; Keilholz, Shella D; Schumacher, Eric H

2018-06-01

Dynamic functional connectivity metrics have much to offer to the neuroscience of individual differences of cognition. Yet, despite the recent expansion in dynamic connectivity research, limited resources have been devoted to the study of the reliability of these connectivity measures. To address this, resting-state functional magnetic resonance imaging data from 100 Human Connectome Project subjects were compared across 2 scan days. Brain states (i.e., patterns of coactivity across regions) were identified by classifying each time frame using k means clustering. This was done with and without global signal regression (GSR). Multiple gauges of reliability indicated consistency in the brain-state properties across days and GSR attenuated the reliability of the brain states. Changes in the brain-state properties across the course of the scan were investigated as well. The results demonstrate that summary metrics describing the clustering of individual time frames have adequate test/retest reliability, and thus, these patterns of brain activation may hold promise for individual-difference research.

Computed versus measured ion velocity distribution functions in a Hall effect thruster

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

Garrigues, L.; CNRS, LAPLACE, F-31062 Toulouse; Mazouffre, S.

2012-06-01

We compare time-averaged and time-varying measured and computed ion velocity distribution functions in a Hall effect thruster for typical operating conditions. The ion properties are measured by means of laser induced fluorescence spectroscopy. Simulations of the plasma properties are performed with a two-dimensional hybrid model. In the electron fluid description of the hybrid model, the anomalous transport responsible for the electron diffusion across the magnetic field barrier is deduced from the experimental profile of the time-averaged electric field. The use of a steady state anomalous mobility profile allows the hybrid model to capture some properties like the time-averaged ion meanmore » velocity. Yet, the model fails at reproducing the time evolution of the ion velocity. This fact reveals a complex underlying physics that necessitates to account for the electron dynamics over a short time-scale. This study also shows the necessity for electron temperature measurements. Moreover, the strength of the self-magnetic field due to the rotating Hall current is found negligible.« less

Biological Properties of Tocotrienols: Evidence in Human Studies.

PubMed

Meganathan, Puvaneswari; Fu, Ju-Yen

2016-10-26

Vitamin E has been recognized as an essential vitamin since their discovery in 1922. Although the functions of tocopherols are well established, tocotrienols have been the unsung heroes of vitamin E. Due to their structural differences, tocotrienols were reported to exert distinctive properties compared to tocopherols. While most vegetable oils contain higher amount of tocopherols, tocotrienols were found abundantly in palm oil. Nature has made palm vitamin E to contain up to 70% of total tocotrienols, among which alpha-, gamma- and delta-tocotrienols are the major constituents. Recent advancements have shown their biological properties in conferring protection against cancer, cardiovascular diseases, neurodegeneration, oxidative stress and immune regulation. Preclinical results of these physiological functions were translated into clinical trials gaining global attention. This review will discuss in detail the evidence in human studies to date in terms of efficacy, population, disease state and bioavailability. The review will serve as a platform to pave the future direction for tocotrienols in clinical settings.

Biological Properties of Tocotrienols: Evidence in Human Studies

PubMed Central

Meganathan, Puvaneswari; Fu, Ju-Yen

2016-01-01

Vitamin E has been recognized as an essential vitamin since their discovery in 1922. Although the functions of tocopherols are well established, tocotrienols have been the unsung heroes of vitamin E. Due to their structural differences, tocotrienols were reported to exert distinctive properties compared to tocopherols. While most vegetable oils contain higher amount of tocopherols, tocotrienols were found abundantly in palm oil. Nature has made palm vitamin E to contain up to 70% of total tocotrienols, among which alpha-, gamma- and delta-tocotrienols are the major constituents. Recent advancements have shown their biological properties in conferring protection against cancer, cardiovascular diseases, neurodegeneration, oxidative stress and immune regulation. Preclinical results of these physiological functions were translated into clinical trials gaining global attention. This review will discuss in detail the evidence in human studies to date in terms of efficacy, population, disease state and bioavailability. The review will serve as a platform to pave the future direction for tocotrienols in clinical settings. PMID:27792171

Imaginary-frequency polarizability and van der Waals force constants of two-electron atoms, with rigorous bounds

NASA Technical Reports Server (NTRS)

Glover, R. M.; Weinhold, F.

1977-01-01

Variational functionals of Braunn and Rebane (1972) for the imagery-frequency polarizability (IFP) have been generalized by the method of Gramian inequalities to give rigorous upper and lower bounds, valid even when the true (but unknown) unperturbed wavefunction must be represented by a variational approximation. Using these formulas in conjunction with flexible variational trial functions, tight error bounds are computed for the IFP and the associated two- and three-body van der Waals interaction constants of the ground 1(1S) and metastable 2(1,3S) states of He and Li(+). These bounds generally establish the ground-state properties to within a fraction of a per cent and metastable properties to within a few per cent, permitting a comparative assessment of competing theoretical methods at this level of accuracy. Unlike previous 'error bounds' for these properties, the present results have a completely a priori theoretical character, with no empirical input data.

Theoretical study of phonon dispersion, elastic, mechanical and thermodynamic properties of barium chalcogenides

NASA Astrophysics Data System (ADS)

Musari, A. A.; Orukombo, S. A.

2018-03-01

Barium chalcogenides are known for their high-technological importance and great scientific interest. Detailed studies of their elastic, mechanical, dynamical and thermodynamic properties were carried out using density functional theory and plane-wave pseudo potential method within the generalized gradient approximation. The optimized lattice constants were in good agreement when compared with experimental data. The independent elastic constants, calculated from a linear fit of the computed stress-strain function, were used to determine the Young’s modulus (E), bulk modulus (B), shear modulus (G), Poisson’s ratio (σ) and Zener’s anisotropy factor (A). Also, the Debye temperature and sound velocities for barium chalcogenides were estimated from the three independent elastic constants. The calculations of phonon dispersion showed that there are no negative frequencies throughout the Brillouin zone. Hence barium chalcogenides have dynamically stable NaCl-type crystal structure. Finally, their thermodynamic properties were calculated in the temperature range of 0-1000 K and their constant-volume specific heat capacities at room-temperature were reported.

Investigation of thermodynamic and mechanical properties of AlyIn1-yP alloys by statistical moment method

NASA Astrophysics Data System (ADS)

Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Tuyen, Nguyen Viet; Hai, Tran Thi; Hieu, Ho Khac

2018-03-01

The thermodynamic and mechanical properties of III-V zinc-blende AlP, InP semiconductors and their alloys have been studied in detail from statistical moment method taking into account the anharmonicity effects of the lattice vibrations. The nearest neighbor distance, thermal expansion coefficient, bulk moduli, specific heats at the constant volume and constant pressure of the zincblende AlP, InP and AlyIn1-yP alloys are calculated as functions of the temperature. The statistical moment method calculations are performed by using the many-body Stillinger-Weber potential. The concentration dependences of the thermodynamic quantities of zinc-blende AlyIn1-yP crystals have also been discussed and compared with those of the experimental results. Our results are reasonable agreement with earlier density functional theory calculations and can provide useful qualitative information for future experiments. The moment method then can be developed extensively for studying the atomistic structure and thermodynamic properties of nanoscale materials as well.

Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.

PubMed

Wu, Zhongqing; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya

2011-05-28

Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus and equilibrium volume. The vdW correction improves the bulk modulus and volume, but worsens the thermal expansion coefficient and heat capacity. In contrast, LDA describes all thermodynamic properties with reasonable accuracy, and overall is a good exchange-correlation functional for β-HMX molecular crystal. The results also demonstrate significant contributions of phonons to the equation of state. The static calculation of equilibrium volume for β-HMX differs from the room-temperature value incorporating lattice vibrations by over 5%. Therefore, for molecular crystals, it is essential to include phonon contributions when calculated equation of state is compared with experimental data at ambient condition. © 2011 American Institute of Physics

23 CFR 710.509 - Functional replacement of real property in public ownership.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 23 Highways 1 2010-04-01 2010-04-01 false Functional replacement of real property in public... Functional replacement of real property in public ownership. (a) General. When publicly owned real property...) Federal participation. Federal-aid funds may participate in functional replacement costs only if: (1...

Continuous Shear Wave Elastography: a New Method to Measure in-vivo Viscoelastic Properties of Tendons

PubMed Central

Cortes, Daniel H.; Suydam, Stephen M.; Silbernagel, Karin Grävare; Buchanan, Thomas S.; Elliott, Dawn M.

2015-01-01

Viscoelastic mechanical properties are frequently altered after tendon injuries and during recovery. Therefore, non-invasive measurements of shear viscoelastic properties may help evaluate tendon recovery and compare the effectiveness of different therapies. The objectives of this study are to present an elastography method to measure localized viscoelastic properties of tendon and to present initial results in healthy and injured human Achilles and semitendinosus tendons. The technique used an external actuator to generate the shear waves in the tendon at different frequencies and plane wave imaging to measure shear wave displacements. For each of the excitation frequencies, maps of direction specific wave speeds were calculated using Local Frequency Estimation. Maps of viscoelastic properties were obtained using a pixel wise curve-fit of wave speed and frequency. The method was validated by comparing measurements of wave speed in agarose gels to those obtained using magnetic resonance elastography. Measurements in human healthy Achilles tendons revealed a pronounced increase in wave speed as function of frequency that highlights the importance of tendon viscoelasticity. Additionally, the viscoelastic properties of the Achilles tendon were larger than those reported for other tissues. Measurements in a tendinopathic Achilles tendon showed that it is feasible to quantify local viscoeasltic properties. Similarly, measurement in the semitendinosus tendon showed a substantial differences in viscoelastic properties between the healthy and contralateral tendons. Consequently, this technique has the potential of evaluating localized changes in tendon viscoelastic properties due to injury and during recovery in a clinical setting. PMID:25796414

Potential energy function for CH3+CH3 ⇆ C2H6: Attributes of the minimum energy path

NASA Astrophysics Data System (ADS)

Robertson, S. H.; Wardlaw, D. M.; Hirst, D. M.

1993-11-01

The region of the potential energy surface for the title reaction in the vicinity of its minimum energy path has been predicted from the analysis of ab initio electronic energy calculations. The ab initio procedure employs a 6-31G** basis set and a configuration interaction calculation which uses the orbitals obtained in a generalized valence bond calculation. Calculated equilibrium properties of ethane and of isolated methyl radical are compared to existing theoretical and experimental results. The reaction coordinate is represented by the carbon-carbon interatomic distance. The following attributes are reported as a function of this distance and fit to functional forms which smoothly interpolate between reactant and product values of each attribute: the minimum energy path potential, the minimum energy path geometry, normal mode frequencies for vibrational motion orthogonal to the reaction coordinate, a torsional potential, and a fundamental anharmonic frequency for local mode, out-of-plane CH3 bending (umbrella motion). The best representation is provided by a three-parameter modified Morse function for the minimum energy path potential and a two-parameter hyperbolic tangent switching function for all other attributes. A poorer but simpler representation, which may be satisfactory for selected applications, is provided by a standard Morse function and a one-parameter exponential switching function. Previous applications of the exponential switching function to estimate the reaction coordinate dependence of the frequencies and geometry of this system have assumed the same value of the range parameter α for each property and have taken α to be less than or equal to the ``standard'' value of 1.0 Å-1. Based on the present analysis this is incorrect: The α values depend on the property and range from ˜1.2 to ˜1.8 Å-1.

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-10-01

By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger inter-tube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

Cytocompatibility of polyethylene grafted with triethylenetetramine functionalized carbon nanoparticles

NASA Astrophysics Data System (ADS)

Žáková, Pavlína; Slepičková Kasálková, Nikola; Slepička, Petr; Kolská, Zdeňka; Karpíšková, Jana; Stibor, Ivan; Švorčík, Václav

2017-11-01

Various carbon nanostructures are widely researched as scaffolds for tissue engineering. We evaluated the surface properties and cell-substrate interactions of carbon nanoparticles functionalized with triethylenetetramine (CNPs) grafted polymer film. Two forms of polyethylene (HDPE, LDPE) were treated in an inert argon plasma discharge and, subsequently, grafted with CNPs. The surface properties were studied using multiple methods, including Raman spectroscopy, goniometry, atomic force microscopy, X-ray photoelectron spectroscopy and electrokinetic analysis. Cell-substrate interactions were determined in vitro by studying adhesion, proliferation and viability of vascular smooth muscle cells (VSMCs) from the aorta of a rat. Cell-substrate interactions on pristine and modified substrates were compared to standard tissue culture polystyrene. Our results show that CNPs affect surface morphology and wettability and therefore adhesion, proliferation and viability of cultured muscle cells.

Synthesis of asymmetric zinc(II) phthalocyanines with two different functional groups & spectroscopic properties and photodynamic activity for photodynamic therapy.

PubMed

Göksel, Meltem

2016-09-15

Zinc(II) phthalocyanine containing [2-(tert-butoxycarbonyl)amino]ethoxy and iodine groups (A and B), as well as their deprotected mono-amino and tri-iodine zinc(II) phthalocyanine (2) were obtained. This structure surrounds by substituents with functional groups. From this perspective it can be used a starting material for many reactions and applications, such as sonogashira coupling, carbodiimide coupling. An example of a first diversification reaction of this compound was obtained with conjugation of a biotin. Asymmetrically biotin conjugated and heavy atom bearing zinc(II) phthalocyanine (3) were synthesized characterized for the first time and photophysical, photochemical and photobiological properties of these phthalocyanines were compared in this study. Copyright © 2016 Elsevier Ltd. All rights reserved.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Thermoelectric properties of n and p-type cubic and tetragonal XTiO3 (X = Ba,Pb): A density functional theory study

NASA Astrophysics Data System (ADS)

Rahman, Gul; Rahman, Altaf Ur

2017-12-01

Thermoelectric properties of cubic (C) and tetragonal (T) BaTiO3 (BTO) and PbTiO3 (PTO) are investigated using density functional theory together with semiclassical Boltzmann's transport theory. Both electron and hole doped BTO and PTO are considered in 300-500 K temperature range. We observed that C-BTO has larger power factor(PF) when doped with holes, whereas n-type carrier concentration in C-PTO has larger PF. Comparing both BTO and PTO, C-PTO has larger figure of merit ZT. Tetragonal distortion reduces the Seebeck coefficient S in n-doped PTO, and the electronic structures revealed that such reduction in S is mainly caused by the increase in the optical band gaps (Γ - Γ and Γ-X).

First principles study of pressure induced polymorphic phase transition in KNO3

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Vaitheeswaran, G.

2015-06-01

We report the structural, elastic, electronic, and vibrational properties of polymorphic phases II and III of KNO3 based on density functional theory (DFT). Using semi-empirical dispersion correction (DFT-D2) method, we predicted the correct thermodynamic ground state of KNO3 and the obtained ground state properties of the polymorphs are in good agreement with the experiments. We further used this method to calculate the elastic constants, IR and Raman spectra, vibrational frequencies and their assignment of these polymorphs. The calculated Tran Blaha-modified Becke Johnson (TB-mBJ) electronic structure shows that both the polymorphic phases are direct band gap insulators with mixed ionic and covalent bonding. Also the TB-mBJ band gaps are improved over standard DFT functionals which are comparable with the available experiments.

Application of Ti6Al7Nb Alloy for the Manufacture of Biomechanical Functional Structures (BFS) for Custom-Made Bone Implants.

PubMed

Szymczyk, Patrycja; Ziółkowski, Grzegorz; Junka, Adam; Chlebus, Edward

2018-06-08

Unlike conventional manufacturing techniques, additive manufacturing (AM) can form objects of complex shape and geometry in an almost unrestricted manner. AM’s advantages include higher control of local process parameters and a possibility to use two or more various materials during manufacture. In this work, we applied one of AM technologies, selective laser melting, using Ti6Al7Nb alloy to produce biomedical functional structures (BFS) in the form of bone implants. Five types of BFS structures (A1, A2, A3, B, C) were manufactured for the research. The aim of this study was to investigate such technological aspects as architecture, manufacturing methods, process parameters, surface modification, and to compare them with such functional properties such as accuracy, mechanical, and biological in manufactured implants. Initial in vitro studies were performed using osteoblast cell line hFOB 1.19 (ATCC CRL-11372) (American Type Culture Collection). The results of the presented study confirm high applicative potential of AM to produce bone implants of high accuracy and geometric complexity, displaying desired mechanical properties. The experimental tests, as well as geometrical accuracy analysis, showed that the square shaped (A3) BFS structures were characterized by the lowest deviation range and smallestanisotropy of mechanical properties. Moreover, cell culture experiments performed in this study proved that the designed and obtained implant’s internal porosity (A3) enhances the growth of bone cells (osteoblasts) and can obtain predesigned biomechanical characteristics comparable to those of the bone tissue.

Effect of ante-mortem hypoxia on the physicochemical and functional properties of white shrimp (Litopenaeus vannamei) muscle stored on ice.

PubMed

García-Sifuentes, Celia Olivia; Pacheco-Aguilar, Ramón; Scheuren-Acevedo, Susana María; Carvallo-Ruiz, Gisela; Garcia-Sanchez, Guillermina; Gollas-Galván, Teresa; Hernández-López, Jorge

2013-06-01

The effect of ante-mortem hypoxia on the physicochemical and functional properties of raw and cooked white shrimp was studied. Hue angle was greater (p ≤ 0.05) for stressed raw shrimp compared to control (greener color); whereas a lower angle was detected for cooked stressed shrimp (redder/orange coloration). In addition, hue angle increased (p ≤ 0.05) over the ice storage period for control and stressed shrimp (raw and/or cooked). Muscle hardness and shear force showed no differences when comparing control and stressed shrimp (raw and/or cooked). However, during ice storage, shear force increased (p ≤ 0.05) by 22% and 9% for control and stressed raw shrimp, respectively; in contrast, shear force and muscle hardness decreased for cooked shrimp (p ≤ 0.05). Control showed more (p ≤ 0.05) elasticity than stressed cooked shrimp. Stressed raw shrimp showed a water holding capacity 10.8% lower (p ≤ 0.05) than control. However, during the storage, water holding capacity increased (p ≤ 0.05) reaching similar values to control after day 4. Muscle protein solubility of stressed shrimp was 31% lower than control; however, no differences (p > 0.05) were observed after the second day. The thermal stability of myosin (T max) showed differences (p ≤ 0.05) among control and stressed shrimp, whereas no differences for ΔH were observed. Results showed the influence of ante-mortem hypoxia on the physicochemical and functional properties of white shrimp muscle.

Hint2, the mitochondrial nucleoside 5'-phosphoramidate hydrolase; properties of the homogeneous protein from sheep (Ovis aries) liver.

PubMed

Bretes, Ewa; Wojdyła-Mamoń, Anna M; Kowalska, Joanna; Jemielity, Jacek; Kaczmarek, Renata; Baraniak, Janina; Guranowski, Andrzej

2013-01-01

Adenosine 5'-phosphoramidate (NH2-pA) is a rare natural nucleotide and its biochemistry and biological functions are poorly recognized. All organisms have proteins that may be involved in the catabolism of NH2-pA. They are members of the HIT protein family and catalyze hydrolytic splitting of NH2-pA to 5'-AMP and ammonia. At least five HIT proteins have been identified in mammals; however, the enzymatic and molecular properties of only Fhit and Hint1 have been comprehensively studied. Our study focuses on the Hint2 protein purified by a simple procedure to homogeneity from sheep liver mitochondrial fraction (OaHint2). Hint1 protein was also prepared from sheep liver (OaHint1) and the molecular and kinetic properties of the two proteins compared. Both function as homodimers and behave as nucleoside 5'-phosphoramidate hydrolases. The molecular mass of the OaHint2 monomer is 16 kDa and that of the OaHint1 monomer 14.9 kDa. Among potential substrates studied, NH2-pA appeared to be the best; the Km and kcat values estimated for this compound are 6.6 μM and 68.3 s⁻¹, and 1.5 μM and 11.0 s⁻¹ per natively functioning dimer of OaHint2 and OaHint1, respectively. Studies of the rates of hydrolysis of different NH2-pA derivatives show that Hint2 is more specific towards compounds with a P-N bond than Hint1. The thermostability of these two proteins is also compared.

Comparative transcriptional analysis of three human ligaments with distinct biomechanical properties

PubMed Central

Lorda-Diez, Carlos I; Canga-Villegas, Ana; Cerezal, Luis; Plaza, Santiago; Hurlé, Juan M; García-Porrero, Juan A; Montero, Juan A

2013-01-01

One major aim of regenerative medicine targeting the musculoskeletal system is to provide complementary and/or alternative therapeutic approaches to current surgical therapies, often involving the removal and prosthetic substitution of damaged tissues such as ligaments. For these approaches to be successful, detailed information regarding the cellular and molecular composition of different musculoskeletal tissues is required. Ligaments have often been considered homogeneous tissues with common biomechanical properties. However, advances in tissue engineering research have highlighted the functional relevance of the organisational and compositional differences between ligament types, especially in those with higher risks of injury. The aim of this study was to provide information concerning the relative expression levels of a subset of key genes (including extracellular matrix components, transcription factors and growth factors) that confer functional identity to ligaments. We compared the transcriptomes of three representative human ligaments subjected to different biomechanical demands: the anterior cruciate ligament (ACL); the ligamentum teres of the hip (LT); and the iliofemoral ligament (IL). We revealed significant differences in the expression of type I collagen, elastin, fibromodulin, biglycan, transforming growth factor β1, transforming growth interacting factor 1, hypoxia-inducible factor 1-alpha and transforming growth factor β-induced gene between the IL and the other two ligaments. Thus, considerable molecular heterogeneity can exist between anatomically distinct ligaments with differing biomechanical demands. However, the LT and ACL were found to show remarkable molecular homology, suggesting common functional properties. This finding provides experimental support for the proposed role of the LT as a hip joint stabiliser in humans. PMID:24128114

A comparative study of the properties of five-layered Aurivillius oxides A2Bi4Ti5O18 (A = Ba, Pb, and Sr) synthesized by different wet chemical routes

NASA Astrophysics Data System (ADS)

Dubey, Shivangi; Subohi, Oroosa; Kurchania, Rajnish

2018-07-01

This paper reports the detailed study of the effect of different wet chemical synthesis routes (solution combustion, co-precipitation, and sol-gel route) on the microstructure, phase formation, dielectric, electrical, and ferroelectric properties of five-layered Aurivillius oxides: A2Bi4Ti5O18 (A = Ba, Pb, and Sr). Different synthesis parameters like the precursors used, synthesis temperature, and reaction time affects the morphology of the ceramics. Microstructure in turn influences the dielectric and ferroelectric properties. It was observed that the sol-gel-synthesized ceramics possess higher dielectric constant and remanent polarization, low dielectric loss due to lower conductivity in these samples as a result of higher density in these compounds as compared to those synthesized by other wet chemical synthesis routes such as solution combustion route and co-precipitation technique. The XRD data are used for phase analysis and surface morphology is studied using SEM images. Dielectric and electrical properties are investigated as a function of frequency and temperature.

Testing and Validation of the Dynamic Inertia Measurement Method

NASA Technical Reports Server (NTRS)

Chin, Alexander W.; Herrera, Claudia Y.; Spivey, Natalie D.; Fladung, William A.; Cloutier, David

2015-01-01

The Dynamic Inertia Measurement (DIM) method uses a ground vibration test setup to determine the mass properties of an object using information from frequency response functions. Most conventional mass properties testing involves using spin tables or pendulum-based swing tests, which for large aerospace vehicles becomes increasingly difficult and time-consuming, and therefore expensive, to perform. The DIM method has been validated on small test articles but has not been successfully proven on large aerospace vehicles. In response, the National Aeronautics and Space Administration Armstrong Flight Research Center (Edwards, California) conducted mass properties testing on an "iron bird" test article that is comparable in mass and scale to a fighter-type aircraft. The simple two-I-beam design of the "iron bird" was selected to ensure accurate analytical mass properties. Traditional swing testing was also performed to compare the level of effort, amount of resources, and quality of data with the DIM method. The DIM test showed favorable results for the center of gravity and moments of inertia; however, the products of inertia showed disagreement with analytical predictions.

Phase imaging of mechanical properties of live cells (Conference Presentation)

NASA Astrophysics Data System (ADS)

Wax, Adam

2017-02-01

The mechanisms by which cells respond to mechanical stimuli are essential for cell function yet not well understood. Many rheological tools have been developed to characterize cellular viscoelastic properties but these typically require direct mechanical contact, limiting their throughput. We have developed a new approach for characterizing the organization of subcellular structures using a label free, noncontact, single-shot phase imaging method that correlates to measured cellular mechanical stiffness. The new analysis approach measures refractive index variance and relates it to disorder strength. These measurements are compared to cellular stiffness, measured using the same imaging tool to visualize nanoscale responses to flow shear stimulus. The utility of the technique is shown by comparing shear stiffness and phase disorder strength across five cellular populations with varying mechanical properties. An inverse relationship between disorder strength and shear stiffness is shown, suggesting that cell mechanical properties can be assessed in a format amenable to high throughput studies using this novel, non-contact technique. Further studies will be presented which include examination of mechanical stiffness in early carcinogenic events and investigation of the role of specific cellular structural proteins in mechanotransduction.

Binding Affinity prediction with Property Encoded Shape Distribution signatures

PubMed Central

Das, Sourav; Krein, Michael P.

2010-01-01

We report the use of the molecular signatures known as “Property-Encoded Shape Distributions” (PESD) together with standard Support Vector Machine (SVM) techniques to produce validated models that can predict the binding affinity of a large number of protein ligand complexes. This “PESD-SVM” method uses PESD signatures that encode molecular shapes and property distributions on protein and ligand surfaces as features to build SVM models that require no subjective feature selection. A simple protocol was employed for tuning the SVM models during their development, and the results were compared to SFCscore – a regression-based method that was previously shown to perform better than 14 other scoring functions. Although the PESD-SVM method is based on only two surface property maps, the overall results were comparable. For most complexes with a dominant enthalpic contribution to binding (ΔH/-TΔS > 3), a good correlation between true and predicted affinities was observed. Entropy and solvent were not considered in the present approach and further improvement in accuracy would require accounting for these components rigorously. PMID:20095526

Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

NASA Astrophysics Data System (ADS)

Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

2016-02-01

In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

Balanced multiwavelets with interpolatory property.

PubMed

Li, Baobin; Peng, Lizhong

2011-05-01

Balanced multiwavelets with interpolatory property are discussed in this paper. This kind of multiwavelets can have a sampling property like Shannon's sampling theorem. It has been shown that the corresponding matrix-valued refinable mask has special structure, and an orthogonal multifilter bank {H(z),G(z)} can be reduced to a scalar valued conjugate quadrature filter (CQF) a(z) . But it does not mean that any scalar CQF can form a "good" multifilter bank which can generate a vector-valued refinable function with some degree of smoothness. In the context of balanced multiwavelets, we give the definition of transferring balance order, which a scalar CQF a(z) satisfies, to guarantee that the multiwavelet Ψ generated is balanced. On the basis of the parametrization of a scalar CQF with any length and conditions of transferring balance order, parametrization of multifilter banks which can generate interpolatory multiwavelet and interpolatory scaling function, is gotten. Moreover, some balanced interpolatory multiwavelets have been constructed. Interpolatory analysis-ready multiwavelets (armlets) are also discussed in this paper. It is known that conditions of armlets are easy to validate, compared with balanced multiwavelets. But it will be present that if the corresponding scaling function Φ is interpolatory, the multiwavelet Ψ is balanced of order n if and only if it is an armlet of order n. Finally, the application of balanced multiwavelets with interpolatory property in image processing is also discussed.

Differential Properties of Venom Peptides and Proteins in Solitary vs. Social Hunting Wasps

PubMed Central

Lee, Si Hyeock; Baek, Ji Hyeong; Yoon, Kyungjae Andrew

2016-01-01

The primary functions of venoms from solitary and social wasps are different. Whereas most solitary wasps sting their prey to paralyze and preserve it, without killing, as the provisions for their progeny, social wasps usually sting to defend their colonies from vertebrate predators. Such distinctive venom properties of solitary and social wasps suggest that the main venom components are likely to be different depending on the wasps’ sociality. The present paper reviews venom components and properties of the Aculeata hunting wasps, with a particular emphasis on the comparative aspects of venom compositions and properties between solitary and social wasps. Common components in both solitary and social wasp venoms include hyaluronidase, phospholipase A2, metalloendopeptidase, etc. Although it has been expected that more diverse bioactive components with the functions of prey inactivation and physiology manipulation are present in solitary wasps, available studies on venom compositions of solitary wasps are simply too scarce to generalize this notion. Nevertheless, some neurotoxic peptides (e.g., pompilidotoxin and dendrotoxin-like peptide) and proteins (e.g., insulin-like peptide binding protein) appear to be specific to solitary wasp venom. In contrast, several proteins, such as venom allergen 5 protein, venom acid phosphatase, and various phospholipases, appear to be relatively more specific to social wasp venom. Finally, putative functions of main venom components and their application are also discussed. PMID:26805885

Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study.

PubMed

Chen, X P; Liang, Q H; Jiang, J K; Wong, Cell K Y; Leung, Stanley Y Y; Ye, H Y; Yang, D G; Ren, T L

2016-02-09

In this paper, we present a first-principles and molecular dynamics study to delineate the functionalization-induced changes in the local structure and the physical properties of amorphous polyaniline. The results of radial distribution function (RDF) demonstrate that introducing -SO3(-)Na(+) groups at phenyl rings leads to the structural changes in both the intrachain and interchain ordering of polyaniline at shorter distances (≤5 Å). An unique RDF feature in 1.8-2.1 Å regions is usually observed in both the interchain and intrachain RDF profiles of the -SO3(-)Na(+) substituted polymer (i.e. Na-SPANI). Comparative studies of the atom-atom pairs, bond structures, torsion angles and three-dimensional structures show that EB-PANI has much better intrachain ordering than that of Na-SPANI. In addition, investigation of the band gap, density of states (DOS), and absorption spectra indicates that the derivatization at ring do not substantially alter the inherent electronic properties but greatly change the optical properties of polyaniline. Furthermore, the computed diffusion coefficient of water in Na-SPANI is smaller than that of EB-PANI. On the other hand, the Na-SPANI shows a larger density than that of EB-PANI. The computed RDF profiles, band gaps, absorption spectra, and diffusion coefficients are in quantitative agreement with the experimental data.

Physical study of minced fish muscle with a white-grape by-product added as an ingredient.

PubMed

Sánchez-Alonso, I; Solas, M T; Borderías, A J

2007-03-01

Functional properties of a white grape dietary fiber concentrate (WGDF) obtained from wine industry residues were determined with a view to their use as potential functional ingredient in seafood products. The main features of interest of WGDF are that it is a natural product containing high concentrations of dietary fiber (DF) with a high-soluble DF (sDF)/insoluble DF (iDF) ratio and associated bioactive compounds; as such it is considered potentially suitable for use as dietary fiber in the enrichment of foods. WGDF was therefore added to minced fish muscle (MFM) of horse mackerel (Trachurus trachurus) to take advantage of its technological properties, and also to enrich a food product that is a functional product in itself but does not contain dietary fiber. WGDF was added (2% and 4%) to MFM, which was stored for 6 mo at -20 degrees C, and a further lot was vacuum packed. Physical and mechanical properties, sensory and color analyses, microscopy, and electrophoretic profiles were all done in samples every month. The results indicate that WGDF had good functional properties, high water and oil retention capacity, and considerable swelling properties, which would make it useful as a natural ingredient in foods. The addition of WGDF to MFM augmented aggregation of myofibrillar proteins in the course of frozen storage, although electrophoretic profiles were very similar in samples with and without WGDF. The addition of WGDF to MFM made samples softer and less springy and cohesive. SEM showed good dispersion of WGDF in MFM but the matrix was more discontinuous than in the control. Water retention was significantly enhanced when WGDF was added, and the cooking yield improved. In sensory evaluation, samples containing 2% of WGDF scored highest in overall acceptance as compared with the control. Vacuum packing did not significantly affect the properties considered during frozen storage.

Physicochemical, pasting, and functional properties of amaranth seed flours: effects of lipids removal.

PubMed

Shevkani, Khetan; Singh, Narpinder; Kaur, Amritpal; Rana, Jai Chand

2014-07-01

The present work was carried out to evaluate physicochemical (composition, hunter color, and sodium dodecyl sulfate-polyacrylamide gel electrophoresis [SDS-PAGE]), pasting, and functional properties (foaming, emulsification, water, and fat absorption capacity) of amaranth full-fat flours from 6 lines/cultivars (AFs), and to see the effects of lipid removal/defatting on these properties. Protein, ash, and lipid content of AFs ranged between 12.5% to 15.2%, 3.0% to 3.5%, and 7.1% to 8.0%, respectively. The flours showed a number of bands between 97 and 7 kDa, with main subunits of approximately 58, 37, 33, 31, 23, and 16 kDa in the SDS-PAGE profiles. The protein content and L* value increased, while b* values decreased following defatting for most of the lines/cultivars. The defatted flours (DAFs) had higher final viscosity and stability (lower breakdown viscosity) as compared to counterpart AFs. The protein profiling of the flours was not affected with the lipid removal/defatting. However, water absorption capacity and foam stability of the flours improved upon defatting. Principal component analysis revealed that pasting temperature was positively related to lipid content, while breakdown viscosity was negatively related to protein content. Foaming properties (capacity and stability) showed negative relationship with lipid content, and positive with protein content, ash content, water, and fat absorption capacity. Amaranth grains are known to have higher amount of proteins and lipids than cereals. Amaranth lipids are rich in unsaturated fatty acids, which are prone to oxidative rancidity. Removal of lipids or defatting of flours may be carried out to enhance product shelf life by preventing undesirable oxidative chain reactions. Therefore, this research was undertaken to see the effects of defatting on the functional properties of amaranth flours. The defatting was a value addition process as it improved the functional properties of the flours. © 2014 Institute of Food Technologists®

Electromagnetic scaling functions within the Green's function Monte Carlo approach

DOE PAGES

Rocco, N.; Alvarez-Ruso, L.; Lovato, A.; ...

2017-07-24

We have studied the scaling properties of the electromagnetic response functions of 4He and 12C nuclei computed by the Green's function Monte Carlo approach, retaining only the one-body current contribution. Longitudinal and transverse scaling functions have been obtained in the relativistic and nonrelativistic cases and compared to experiment for various kinematics. The characteristic asymmetric shape of the scaling function exhibited by data emerges in the calculations in spite of the nonrelativistic nature of the model. The results are mostly consistent with scaling of zeroth, first, and second kinds. Our analysis reveals a direct correspondence between the scaling and the nucleon-densitymore » response functions. In conclusion, the scaling function obtained from the proton-density response displays scaling of the first kind, even more evidently than the longitudinal and transverse scaling functions« less

Electromagnetic scaling functions within the Green's function Monte Carlo approach

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

Rocco, N.; Alvarez-Ruso, L.; Lovato, A.

We have studied the scaling properties of the electromagnetic response functions of 4He and 12C nuclei computed by the Green's function Monte Carlo approach, retaining only the one-body current contribution. Longitudinal and transverse scaling functions have been obtained in the relativistic and nonrelativistic cases and compared to experiment for various kinematics. The characteristic asymmetric shape of the scaling function exhibited by data emerges in the calculations in spite of the nonrelativistic nature of the model. The results are mostly consistent with scaling of zeroth, first, and second kinds. Our analysis reveals a direct correspondence between the scaling and the nucleon-densitymore » response functions. In conclusion, the scaling function obtained from the proton-density response displays scaling of the first kind, even more evidently than the longitudinal and transverse scaling functions« less

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Comparative studies of structural, thermal, optical, and electrochemical properties of azines with different end groups with their azomethine analogues toward application in (opto)electronics.

PubMed

Sek, Danuta; Siwy, Mariola; Bijak, Katarzyna; Grucela-Zajac, Marzena; Malecki, Grzegorz; Smolarek, Karolina; Bujak, Lukasz; Mackowski, Sebastian; Schab-Balcerzak, Ewa

2013-10-10

Two series of azines and their azomethine analogues were prepared via condensation reaction of benzaldehyde, 2-hydroxybenzaldehyde, 4-pyridinecarboxaldehyde, 2-thiophenecarboxaldehyde, and 4-(diphenylamino)benzaldehyde with hydrazine monohydrate and 1,4-phenylenediamine, respectively. The structures of given compounds were characterized by FTIR, (1)H NMR, and (13)C NMR spectroscopy as well as elemental analysis. Optical, electrochemical, and thermal properties of all compounds were investigated by means of differential scanning calorimetry (DSC), UV-vis spectroscopy, stationary and time-resolved photoluminescence spectroscopy, and cycling voltammetry (CV). Additionally, the electronic properties, that is, orbital energies and resulting energy gap were calculated theoretically by density functional theory (DFT). Influence of chemical structure of the compounds on their properties was analyzed.

Spatially localized structure-function relations in the elastic properties of sheared articular cartilage

NASA Astrophysics Data System (ADS)

Silverberg, Jesse; Bonassar, Lawrence; Cohen, Itai

2013-03-01

Contemporary developments in therapeutic tissue engineering have been enabled by basic research efforts in the field of biomechanics. Further integration of technology in medicine requires a deeper understanding of the mechanical properties of soft biological materials and the structural origins of their response under extreme stresses and strains. Drawing on the science generated by the ``Extreme Mechanics'' community, we present experimental results on the mechanical properties of articular cartilage, a hierarchically structured soft biomaterial found in the joints of mammalian long bones. Measurements of the spatially localized structure and mechanical properties will be compared with theoretical descriptions based on networks of deformed rods, poro-visco-elasticity, and standard continuum models. Discrepancies between experiment and theory will be highlighted, and suggestions for how models can be improved will be given.

Properties of Turbulence in the Reconnection Exhaust: Numerical Simulations Compared with Observations

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

Pucci, F.; Olshevsky, V.; Lapenta, G.

2017-05-20

The properties of the turbulence that develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with reported observations of reconnection events in the magnetotail, investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show the development of a turbulent cascade consistent with spacecraft observations, statistics of the dissipation mechanisms in the turbulent outflows similar to the ones observed in reconnection jets inmore » the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.« less

Electrical properties of alkali-activated slag composite with combined graphite/CNT filler

NASA Astrophysics Data System (ADS)

Rovnaník, P.; Míková, M.; Kusák, I.

2017-10-01

Alkali-activated industrial by-products such as blast furnace slag are known to possess properties which are comparable to or even better than those observed for ordinary Portland cement. The combination of alkali-activated slag matrix with conductive filler introduces new functionalities which are commonly known for self-sensing or self-heating concrete. The present paper discusses the effect of the mixture of two different conductive fillers, graphite powder and carbon nanotubes (CNTs), on the electrical properties of alkali-activated slag mortars. Prepared samples were also tested for their mechanical properties and microstructure was investigated by means of mercury intrusion porosimetry and scanning electron microscopy. The percolation threshold for the resistance was reached for the mixture containing 0.1% CNTs and 8% graphite powder.

Improvement of the mechanical properties of reinforced aluminum foam samples

NASA Astrophysics Data System (ADS)

Formisano, A.; Barone, A.; Carrino, L.; De Fazio, D.; Langella, A.; Viscusi, A.; Durante, M.

2018-05-01

Closed-cell aluminum foam has attracted increasing attention due to its very interesting properties, thanks to which it is expected to be used as both structural and functional material. A research challenge is the improvement of the mechanical properties of foam-based structures adopting a reinforced approach that does not compromise their lightness. Consequently, the aim of this research is the fabrication of enhanced aluminum foam samples without significantly increasing their original weight. In this regard, cylindrical samples with a core of closed-cell aluminum foam and a skin of fabrics and grids of different materials were fabricated in a one step process and were mechanically characterized, in order to investigate their behaviour and to compare their mechanical properties to the ones of the traditional foam.

Electronic and optical properties of Si and Ge nanocrystals: An ab initio study

NASA Astrophysics Data System (ADS)

Pulci, Olivia; Degoli, Elena; Iori, Federico; Marsili, Margherita; Palummo, Maurizia; Del Sole, Rodolfo; Ossicini, Stefano

2010-01-01

First-principles calculations within density functional theory and many-body perturbation theory have been carried out in order to investigate the structural, electronic and optical properties of undoped and doped silicon nanostructures. We consider Si nanoclusters co-doped with B and P. We find that the electronic band gap is reduced with respect to that of the undoped crystals, suggesting the possibility of impurity based engineering of electronic and optical properties of Si nanocrystals. Finally, motivated by recent suggestions concerning the chance of exploiting Ge dots for photovoltaic nanodevices, we present calculations of the electronic and optical properties of a Ge 35H 36 nanocrystal, and compare the results with those for the corresponding Si 35H 36 nanocrystals and the co-doped Si 33BPH 36.