Manipulating localized molecular orbitals by single-atom contacts.

Science.gov (United States)

Wang, Weihua; Shi, Xingqiang; Lin, Chensheng; Zhang, Rui Qin; Minot, Christian; Van Hove, Michel A; Hong, Yuning; Tang, Ben Zhong; Lin, Nian

2010-09-17

We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

Variable contact gap single-molecule conductance determination for a series of conjugated molecular bridges

DEFF Research Database (Denmark)

Haiss, W.; Wang, Christian; Jitchati, R.

2008-01-01

It is now becoming clear that the characteristics of the whole junction are important in determining the conductance of single molecules bound between two metal contacts. This paper shows through measurements on a series of seven conjugated molecular bridges that contact separation is an importan...... that conductance increases rather dramatically at higher tilt angle away from the normal for conformationally rigid molecular wires and that this increase in conductance arises from increased electronic coupling between the molecular bridge and the gold contacts.......It is now becoming clear that the characteristics of the whole junction are important in determining the conductance of single molecules bound between two metal contacts. This paper shows through measurements on a series of seven conjugated molecular bridges that contact separation is an important......-distance curves and knowledge of the terminal to terminal length of the molecular wire. The contact gap separation dependence is interpreted as arising from tilting of these molecules in the junction and this model is underpinned by ab initio transport computations. In this respect we make the general observation...

Moving contact lines: linking molecular dynamics and continuum-scale modelling.

Science.gov (United States)

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-04

Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

Science.gov (United States)

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

Measurement of inter-strand contact resistance in epoxy impregnated Nb3Sn Rutherford cables

International Nuclear Information System (INIS)

Giorgio Ambrosio

2003-01-01

An apparatus for the measurement, under transverse pressure, of the inter-strand contact resistance in epoxy-impregnated Nb 3 Sn Rutherford cables has been recently assembled at Fermilab. Procedures have been developed to instrument and measure samples extracted from Nb 3 Sn coils. Samples were extracted from coils fabricated with the Wind-and-React and the React-and-Wind technology, both presently under development at Fermilab. A ceramic binder is used to improve the insulation and to simplify the fabrication of coils using the Wind-and-React technology. Synthetic oil is used to prevent sintering during the heat treatment of coils to be wound after reaction. In order to evaluate the effects of the ceramic binder and of the synthetic oil on the inter-strand resistance, measurements of samples extracted from coils were compared with measurements of cable stacks with varying characteristics. In this paper we describe the apparatus, the sample preparation, the measurement procedure, and the results of the first series of tests

Multi-scale strategies for dealing with moving contact lines

Science.gov (United States)

Smith, Edward R.; Theodorakis, Panagiotis; Craster, Richard V.; Matar, Omar K.

2017-11-01

Molecular dynamics (MD) has great potential to elucidate the dynamics of the moving contact line. As a more fundamental model, it can provide a priori results for fluid-liquid interfaces, surface tension, viscosity, phase change, and near wall stick-slip behaviour which typically show very good agreement to experimental results. However, modelling contact line motion combines all this complexity in a single problem. In this talk, MD simulations of the contact line are compared to the experimental results obtained from studying the dynamics of a sheared liquid bridge. The static contact angles are correctly matched to the experimental data for a range of different electro-wetting results. The moving contact line results are then compared for each of these electro-wetting values. Despite qualitative agreement, there are notable differences between the simulation and experiments. Many MD simulation have studied contact lines, and the sheared liquid bridge, so it is of interest to review the limitations of this setup in light of this discrepancy. A number of factors are discussed, including the inter-molecular interaction model, molecular-scale surface roughness, model of electro-wetting and, perhaps most importantly, the limited system sizes possible using MD simulation. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM).

Increasing the number of inter-arch contacts improves mastication in adults with Down syndrome: a prospective controlled trial.

Science.gov (United States)

Hennequin, Martine; Mazille, Marie-Noëlle; Cousson, Pierre-Yves; Nicolas, Emmanuel

2015-06-01

Feeding difficulties due to their condition have been widely described for babies, children and adults with Down syndrome (DS). A previous study demonstrated that, compared with wearing a placebo appliance, wearing an occlusal appliance increased inter-arch dental contacts, improved the oral health status of adults with DS and normalised their mandibular rest position. This longitudinal prospective controlled trial aimed to evaluate whether increasing inter-arch contacts in adults with DS would lead to improved masticatory efficiency. Fourteen subjects with DS (mean age±SD: 28.5±9.3years) and twelve controls without DS (24.6±1.0years) were video recorded while chewing samples of carrot and peanuts with and without an oral appliance that was designed to equalise the number of posterior functional units (PFUs) in both groups. Three parameters were collected during mastication for 15cycles and until swallowing: food refusals, food bolus granulometry (D50) and kinematic parameters of the chewing process (number of cycles, chewing duration and cycle frequency within the chewing sequence). In the DS group, increasing the number of PFUs led to a decrease in bolus particle size, to fewer masticatory cycles needed to produce a bolus ready for swallowing and to a decrease in the occurrence of food refusal, while mean chewing frequency did not vary. In the control group, bolus granulometry and chewing time increased with appliance wear while mean chewing frequency decreased. These changes clearly indicate a functional improvement in subjects with DS. This study also demonstrated a causal relationship between the number of functional pairs of posterior teeth and improved mastication. Any evaluation of feeding behaviour in persons with DS should consider inter-arch dental contacts as an explicative variable for feeding problems and their nutritional and respiratory consequences. Copyright © 2015 Elsevier Inc. All rights reserved.

Surface tension and contact angles: Molecular origins and associated microstructure

Science.gov (United States)

Davis, H. T.

1982-01-01

Gradient theory converts the molecular theory of inhomogeneous fluid into nonlinear boundary value problems for density and stress distributions in fluid interfaces, contact line regions, nuclei and microdroplets, and other fluid microstructures. The relationship between the basic patterns of fluid phase behavior and the occurrence and stability of fluid microstructures was clearly established by the theory. All the inputs of the theory have molecular expressions which are computable from simple models. On another level, the theory becomes a phenomenological framework in which the equation of state of homogeneous fluid and sets of influence parameters of inhomogeneous fluids are the inputs and the structures, stress tensions and contact angles of menisci are the outputs. These outputs, which find applications in the science and technology of drops and bubbles, are discussed.

Improving Single-Carbon-Nanotube-Electrode Contacts Using Molecular Electronics.

Science.gov (United States)

Krittayavathananon, Atiweena; Ngamchuea, Kamonwad; Li, Xiuting; Batchelor-McAuley, Christopher; Kätelhön, Enno; Chaisiwamongkhol, Korbua; Sawangphruk, Montree; Compton, Richard G

2017-08-17

We report the use of an electroactive species, acetaminophen, to modify the electrical connection between a carbon nanotube (CNT) and an electrode. By applying a potential across two electrodes, some of the CNTs in solution occasionally contact the electrified interface and bridge between two electrodes. By observing a single CNT contact between two microbands of an interdigitated Au electrode in the presence and absence of acetaminophen, the role of the molecular species at the electronic junction is revealed. As compared with the pure CNT, the current magnitude of the acetaminophen-modified CNTs significantly increases with the applied potentials, indicating that the molecule species improves the junction properties probably via redox shuttling.

Inter-chromosomal Contact Properties in Live-Cell Imaging and in Hi-C.

Science.gov (United States)

Maass, Philipp G; Barutcu, A Rasim; Weiner, Catherine L; Rinn, John L

2018-03-15

Imaging (fluorescence in situ hybridization [FISH]) and genome-wide chromosome conformation capture (Hi-C) are two major approaches to the study of higher-order genome organization in the nucleus. Intra-chromosomal and inter-chromosomal interactions (referred to as non-homologous chromosomal contacts [NHCCs]) have been observed by several FISH-based studies, but locus-specific NHCCs have not been detected by Hi-C. Due to crosslinking, neither of these approaches assesses spatiotemporal properties. Toward resolving the discrepancies between imaging and Hi-C, we sought to understand the spatiotemporal properties of NHCCs in living cells by CRISPR/Cas9 live-cell imaging (CLING). In mammalian cells, we find that NHCCs are stable and occur as frequently as intra-chromosomal interactions, but NHCCs occur at farther spatial distance that could explain their lack of detection in Hi-C. By revealing the spatiotemporal properties in living cells, our study provides fundamental insights into the biology of NHCCs. Copyright © 2018 Elsevier Inc. All rights reserved.

Ultrathin reduced graphene oxide films as transparent top-contacts for light switchable solid-state molecular junctions

DEFF Research Database (Denmark)

Li, Tao; Jevric, Martyn; Hauptmann, Jonas Rahlf

2013-01-01

A new type of solid-state molecular junction is introduced, which employs reduced graphene oxide as a transparent top contact that permits a self-assembled molecular monolayer to be photoswitched in situ, while simultaneously enabling charge-transport measurements across the molecules. The electr......A new type of solid-state molecular junction is introduced, which employs reduced graphene oxide as a transparent top contact that permits a self-assembled molecular monolayer to be photoswitched in situ, while simultaneously enabling charge-transport measurements across the molecules...

Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Ni, Y; Chalopin, Y; Volz, S

2012-01-01

Inter-plane thermal resistance in 5-layer graphene is calculated from equilibrium molecular dynamics (EMD) by calculating the autocorrelation function of temperature difference. Our simulated inter-plane resistance for 5-layer graphene is 4.83 × 10 −9 m 2 K/W. This data is in the same order of magnitude with the reported values from NEMD simulations and Debye model calculations, and the possible reasons for the slight differences are discussed in details. The inter-plane resistance is not dependent on temperature, according to the results of the EMD simulation. Phonon density of states (DOSs) were plotted to better understand the mechanism behind the obtained values. These results provide a better insight in the heat transfer across a few layer graphene and yield useful information on the design of graphene based thermal materials.

The Unique Molecular Signatures of Contact Dermatitis and Implications for Treatment.

Science.gov (United States)

Leonard, Alexandra; Guttman-Yassky, Emma

2018-05-12

Irritant contact dermatitis (ICD) and allergic contact dermatitis (ACD) are common skin disorders that are characterized by inflammation, oozing, crusting, and pruritus. Atopic dermatitis (AD) is an inflammatory skin disease characterized by immune and barrier abnormalities and is additionally a risk factor for acquiring ICD and ACD. New work on allergic sensitization to common allergens (e.g., nickel and fragrance) in human skin has shown that different allergens have distinct molecular fingerprinting. For example, nickel promotes strong Th1/Th17 polarization, whereas fragrance allergy causes Th2/Th22 skewing, which is similar to the phenotype of AD. While ACD has previously been considered to be constant across all allergens, largely based on mouse models involving strong sensitizers, these new data suggest that ACD differs mechanistically according to allergen. Further, ACD in the setting of concurrent AD shows a different and attenuated phenotype as compared to healthy individuals with ACD, which influences the way AD patients respond to vaccination and other treatment modalities. As in contact sensitization, skin challenged by food patch testing shows that common food allergens (e.g., peanut and barley) also cause distinct immune polarizations in the skin. Additionally, house dust mite reactions in human skin have been profiled to show unique Th2, Th9, and Th17/22 activation as compared to controls, which are similar to the phenotype of psoriasis and contact responses to nickel. Given this information, ACD patients should be treated based on their unique allergen polarity. Refined understanding of the molecular behavior of contact dermatitis and related diseases translates to improved methods of inducing tolerance in sensitized allergic patients, such as with targeted drug therapy and epicutaneous immunotherapy.

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

KAUST Repository

Abdel-Azeim, Safwat

2014-05-06

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

The role of nano-contacts in electrical transport through a molecular wire

International Nuclear Information System (INIS)

Shokri, Ali A.; Mardaani, M.

2006-01-01

Theoretical studies on electrical transport in a nano-device which consisting of two semi-infinite cubic leads with finite cross-sections separated by a typical molecular wire (MW) are carried out by including the effect of single and multiple contacts. The calculations are based on the tight-binding model and Green's function method in the coherent regime. In order to calculate the effect of contact coupling on molecular wire transport, we derive a theoretical formula based on the nearest and next nearest neighbor coupling strengths between the MW and the surface atoms in the simple cubic leads. This approach can be generalized to other leads with different lattice structure. The results show small changes in the transport properties with changing next nearest neighbor coupling strength. Some asymmetry is noted in the strong multiple contact limit. Also, we observe that with enlarging the cross-section size of leads, the current density increases and then leads to the quantum unit of conductance. Hence, our derived formalism can be used for devices attached to macroscopic surfaces. The theoretical results obtained, can be a base for developments in designing nano-electronic devices

Investigation of aluminium ohmic contacts to n-type GaN grown by molecular beam epitaxy

Science.gov (United States)

Kribes, Y.; Harrison, I.; Tuck, B.; Kim, K. S.; Cheng, T. S.; Foxon, C. T.

1997-11-01

Using epi-layers of different doping concentrations, we have investigated aluminium contacts on n-type gallium nitride grown by plasma source molecular beam epitaxy. To achieve repeatable and reliable results it was found that the semiconductor needed to be etched in aqua-regia before the deposition of the contact metallization. Scanning electron micrographs of the semiconductor surface show a deterioration of the semiconductor surface on etching. The specific contact resistivity of the etched samples were, however, superior. Annealing the contacts at 0268-1242/12/11/030/img9 produced contacts with the lowest specific contact resistance of 0268-1242/12/11/030/img10. The long-term aging of these contacts was also investigated. The contacts and the sheet resistance were both found to deteriorate over a three-month period.

Density functional theory study of inter-layer coupling in bulk tin selenide

Science.gov (United States)

Song, Hong-Yue; Lü, Jing-Tao

2018-03-01

We study the inter-layer coupling in bulk tin selenide (SnSe) through density functional theory based calculations. Different approximations for the exchange-correlation functionals and the van der Waals interaction are employed. By performing comparison with graphite, MoS2 and black phosphorus, we analyze the inter-layer coupling from different points of view, including the binding energy, the low frequency inter-layer optical phonons, and the inter-layer charge transfer. We find that, there is a strong charge transfer between layers of SnSe, resulting in the strongest inter-layer coupling. Moreover, the charge transfer renders the inter-layer coupling in SnSe not of van der Waals type. Mechanical exfoliation has been used to fabricate mono- or few-layer graphene, MoS2 and black phosphorus. But, our results show that it may be difficult to apply similar technique to SnSe.

Calculation of the inter-nuclei separation of HD+

International Nuclear Information System (INIS)

Zhu Zhousen; Shi Miangong; Tang Ayou; Yang Baifang; Miao Jingwei

1993-01-01

With the Ritz variational principle, the authors calculate the inter nuclei separation of the HD + molecular ion, and introduces a method to calculate the inter nuclei separations of other simple non-symmetry two-atom molecular ions. One way to work out the trial wave function is provided

Molecular Dynamics Analyses on Microscopic Contact Angle - Effect of Wall Atom Configuration

International Nuclear Information System (INIS)

Takahiro Ito; Yosuke Hirata; Yutaka Kukita

2006-01-01

Boiling or condensing phenomena of liquid on the solid surface is greatly affected by the wetting condition of the liquid to the solid. Although the contact angle is one of the most important parameter to represent the wetting condition, the behavior of the contact angle is not understood well, especially in the dynamic condition. In this study we made molecular dynamics simulations to investigate the microscopic contact angle behavior under several conditions on the numerical density of the wall atoms. In the analyses, when the number density of the wall is lower, the changing rate of the dynamics contact angles for the variation of ΔV was higher than those for the case where the wall density is higher. This is mainly due to the crystallization of the fluid near the wall and subsequent decrease in the slip between the fluid and the wall. The analyses also show that the static contact angle decreases with increase in the number density of the wall. This was mainly induced by the increase in the number density of the wall itself. (authors)

Contact Angle and Adhesion Dynamics and Hysteresis on Molecularly Smooth Chemically Homogeneous Surfaces.

Science.gov (United States)

Chen, Szu-Ying; Kaufman, Yair; Schrader, Alex M; Seo, Dongjin; Lee, Dong Woog; Page, Steven H; Koenig, Peter H; Isaacs, Sandra; Gizaw, Yonas; Israelachvili, Jacob N

2017-09-26

Measuring truly equilibrium adhesion energies or contact angles to obtain the thermodynamic values is experimentally difficult because it requires loading/unloading or advancing/receding boundaries to be measured at rates that can be slower than 1 nm/s. We have measured advancing-receding contact angles and loading-unloading adhesion energies for various systems and geometries involving molecularly smooth and chemically homogeneous surfaces moving at different but steady velocities in both directions, ±V, focusing on the thermodynamic limit of ±V → 0. We have used the Bell Theory (1978) to derive expressions for the dynamic (velocity-dependent) adhesion energies and contact angles suitable for both (i) dynamic adhesion measurements using the classic Johnson-Kendall-Roberts (JKR, 1971) theory of "contact mechanics" and (ii) dynamic contact angle hysteresis measurements of both rolling droplets and syringe-controlled (sessile) droplets on various surfaces. We present our results for systems that exhibited both steady and varying velocities from V ≈ 10 mm/s to 1 nm/s, where in all cases but one, the advancing (V > 0) and receding (V contact angles converged toward the same theoretical (thermodynamic) values as V → 0. Our equations for the dynamic contact angles are similar to the classic equations of Blake & Haynes (1969) and fitted the experimental adhesion data equally well over the range of velocities studied, although with somewhat different fitting parameters for the characteristic molecular length/dimension or area and characteristic bond formation/rupture lifetime or velocity. Our theoretical and experimental methods and results unify previous kinetic theories of adhesion and contact angle hysteresis and offer new experimental methods for testing kinetic models in the thermodynamic, quasi-static, limit. Our analyses are limited to kinetic effects only, and we conclude that hydrodynamic, i.e., viscous, and inertial effects do not play a role at the

Modeling and simulations for molecular scale hydrodynamics of the moving contact line in immiscible two-phase flows

KAUST Repository

Qian, Tiezheng

2009-10-29

This paper starts with an introduction to the Onsager principle of minimum energy dissipation which governs the optimal paths of deviation and restoration to equilibrium. Then there is a review of the variational approach to moving contact line hydrodynamics. To demonstrate the validity of our continuum hydrodynamic model, numerical results from model calculations and molecular dynamics simulations are presented for immiscible Couette and Poiseuille flows past homogeneous solid surfaces, with remarkable overall agreement. Our continuum model is also used to study the contact line motion on surfaces patterned with stripes of different contact angles (i.e. surfaces of varying wettability). Continuum calculations predict the stick-slip motion for contact lines moving along these patterned surfaces, in quantitative agreement with molecular dynamics simulation results. This periodic motion is tunable through pattern period (geometry) and contrast in wetting property (chemistry). The consequence of stick-slip contact line motion on energy dissipation is discussed. © 2009 IOP Publishing Ltd.

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation.

Science.gov (United States)

Summers, Andrew Z; Iacovella, Christopher R; Cummings, Peter T; McCabe, Clare

2017-10-24

Chemisorbed monolayer films are known to possess favorable characteristics for nanoscale lubrication of micro- and nanoelectromechanical systems (MEMS/NEMS). Prior studies have shown that the friction observed for monolayer-coated surfaces features a strong dependence on the geometry of contact. Specifically, tip-like geometries have been shown to penetrate into monolayer films, inducing defects in the monolayer chains and leading to plowing mechanisms during shear, which result in higher coefficients of friction (COF) than those observed for planar geometries. In this work, we use molecular dynamics simulations to examine the tribology of model silica single-asperity contacts under shear with monolayer-coated substrates featuring various film densities. It is observed that lower monolayer densities lead to reduced COFs, in contrast to results for planar systems where COF is found to be nearly independent of monolayer density. This is attributed to a liquid-like response to shear, whereby fewer defects are imparted in monolayer chains from the asperity, and chains are easily displaced by the tip as a result of the higher free volume. This transition in the mechanism of molecular plowing suggests that liquid-like films should provide favorable lubrication at single-asperity contacts.

Contact mechanics: contact area and interfacial separation from small contact to full contact

International Nuclear Information System (INIS)

Yang, C; Persson, B N J

2008-01-01

We present a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. The numerical calculations mainly focus on the contact area and the interfacial separation from small contact (low load) to full contact (high load). For a small load the contact area varies linearly with the load and the interfacial separation depends logarithmically on the load. For a high load the contact area approaches the nominal contact area (i.e. complete contact), and the interfacial separation approaches zero. The numerical results have been compared with analytical theory and experimental results. They are in good agreement with each other. The present findings may be very important for soft solids, e.g. rubber, or for very smooth surfaces, where complete contact can be reached at moderately high loads without plastic deformation of the solids

Study of inter species diversity and population structure by molecular genetic method in Iranian Artemia

OpenAIRE

Hajirostamloo, Mahbobeh

2005-01-01

Artemia is a small crustacean that adapted to live in brine water and has been seen in different brine water sources in Iran. Considering the importance of genetic studies manifest inter population differences in species, to estimate genetic structure, detect difference at molecular level and separate different Artemia populations of Iran, also study of phylogenic relationships among them, samples of Artemia were collected from nine region: Urmia lake in West Azerbaijan, Sh...

Estimating single molecule conductance from spontaneous evolution of a molecular contact

Science.gov (United States)

Gil, M.; Malinowski, T.; Iazykov, M.; Klein, H. R.

2018-03-01

We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction operated at room temperature in the liquid. We record the conductance through the metal/molecules/metal nanocontact while keeping the metallic electrodes at a fixed distance. Taking advantage of thermal diffusion and electromigration, we let the contact naturally explore the more stable configurations around a chosen conductance value. The conductance of a single molecule is estimated from a statistical analysis of raw conductance and conductance standard deviation data for molecular contacts containing up to 14 molecules. The single molecule conductance values are interpreted as time-averaged conductance of an ensemble of conformers at thermal equilibrium.

Vibrational Spectra of β″-Type BEDT-TTF Salts: Relationship between Conducting Property, Time-Averaged Site Charge and Inter-Molecular Distance

Directory of Open Access Journals (Sweden)

Takashi Yamamoto

2012-07-01

Full Text Available The relationship between the conducting behavior and the degree of charge fluctuation in the β″-type BEDT-TTF salts is reviewed from the standpoints of vibrational spectroscopy and crystal structure. A group of β″-type ET salts demonstrates the best model compounds for achieving the above relationship because the two-dimensional structure is simple and great diversity in conducting behavior is realized under ambient pressure. After describing the requirement for the model compound, the methodology for analyzing the results of the vibrational spectra is presented. Vibrational spectroscopy provides the time-averaged molecular charge, the charge distribution in the two-dimensional layer, and the inter-molecular interactions, etc. The experimental results applied to 2/3-filled and 3/4-filled β″-type ET salts are reported. These experimental results suggest that the conducting property, the difference in the time-averaged molecular charges between the ionic and neutral-like sites, the alternation in the inter-molecular distances and the energy levels in the charge distributions are relevant to one another. The difference in the time-averaged molecular charges, ∆ρ, is a useful criterion for indicating conducting behavior. All superconductors presented in this review are characterized as small but finite ∆ρ.

Acanthamoeba Species Keratitis in a Soft Contact Lens Wearer Molecularly Linked to Well Water

Directory of Open Access Journals (Sweden)

Samira Mubareka

2006-01-01

Full Text Available Acanthamoeba species keratitis has been associated with soft contact lens wear. In the present report, an epidemiological link was established between the patient's isolate and well water from the home using molecular methods. To the authors' knowledge, this is the first case in Canada where such a link has been established. Primary care practitioners and specialists, including ophthalmologists and infectious diseases specialists, must maintain a high degree of clinical suspicion in soft contact lens wearers with keratitis unresponsive to conventional topical and systemic treatment.

Molecular dynamics of contact behavior of self-assembled monolayers on gold using nanoindentation

Energy Technology Data Exchange (ETDEWEB)

Fang, Te-Hua [Institute of Mechanical and Electromechanical Engineering National Formosa University, Yunlin 632, Taiwan (China); Chang, Win-Jin, E-mail: changwj@mail.ksu.edu.tw [Department of Mechanical Engineering Kun Shan University, Tainan 710, Taiwan (China); Fan, Yu-Cheng [Institute of Mechanical and Electromechanical Engineering National Formosa University, Yunlin 632, Taiwan (China); Weng, Cheng-I [Department of Mechanical Engineering National Cheng Kung University, Tainan, 710, Taiwan (China)

2009-08-15

Molecular dynamics simulation is used to study nanoindentation of the self-assembled monolayers (SAMs) on an Au surface. The interaction of SAM atoms is described by a general universal force field (UFF), the tight-binding second-moment approximation (TB-SMA) is used for Au substrate, and the Lennard-Jones potential function is employed to describe interaction among the indenter, the SAMs, and the Au substrate atoms. The model consists of a planar Au substrate with n-hexadecanethiol SAM chemisorbed to the substrate. The simulation results show that the contact pressure increases as the SAMs temperature increases. In addition, the contact pressure also increases as the depth and velocity of indentation increase.

Molecular dynamics of contact behavior of self-assembled monolayers on gold using nanoindentation

International Nuclear Information System (INIS)

Fang, Te-Hua; Chang, Win-Jin; Fan, Yu-Cheng; Weng, Cheng-I

2009-01-01

Molecular dynamics simulation is used to study nanoindentation of the self-assembled monolayers (SAMs) on an Au surface. The interaction of SAM atoms is described by a general universal force field (UFF), the tight-binding second-moment approximation (TB-SMA) is used for Au substrate, and the Lennard-Jones potential function is employed to describe interaction among the indenter, the SAMs, and the Au substrate atoms. The model consists of a planar Au substrate with n-hexadecanethiol SAM chemisorbed to the substrate. The simulation results show that the contact pressure increases as the SAMs temperature increases. In addition, the contact pressure also increases as the depth and velocity of indentation increase.

Tuning spin transport properties and molecular magnetoresistance through contact geometry

Science.gov (United States)

Ulman, Kanchan; Narasimhan, Shobhana; Delin, Anna

2014-01-01

Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its "closed" and "open" conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ˜5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ˜400%.

Tuning spin transport properties and molecular magnetoresistance through contact geometry

International Nuclear Information System (INIS)

Ulman, Kanchan; Narasimhan, Shobhana; Delin, Anna

2014-01-01

Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its “closed” and “open” conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ∼5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ∼400%

Tuning spin transport properties and molecular magnetoresistance through contact geometry.

Science.gov (United States)

Ulman, Kanchan; Narasimhan, Shobhana; Delin, Anna

2014-01-28

Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its "closed" and "open" conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ∼5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ∼400%.

Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations.

Science.gov (United States)

Sappidi, Praveenkumar; Natarajan, Upendra

2017-08-01

Self-association (i.e. interchain aggregation) behavior of atactic poly(ethacrylic acid) PEA in dilute aqueous solution as function of degree-of-neutralization by Na + counter-ions (i.e. charge fraction f) was investigated by molecular dynamics simulations. Aggregation is found to occur in the range 0≤f≤0.7 in agreement with experimental results compared at specified polymer concentration C p =0.36mol/l in dilute solution. The macromolecular solution was characterized and analysed for radius-of-gyration, torsion angle distribution, inter and intra-molecular hydrogen bonds, radial distribution functions of intermolecular and inter-atomic pairs, inter-chain contacts and solvation enthalpy. The PEA chains form aggregate through attractive inter-chain interaction via hydrogen bonding, in the range fenthalpy. The PEA solvation enthalpy becomes increasingly favorable with increase in f. The transition enthalpy change, in going from uncharged (acid) state to fully charged state (f=1) is unfavorable towards aggregate formation. Copyright © 2017 Elsevier Inc. All rights reserved.

Using a consensus approach based on the conservation of inter-residue contacts to rank CAPRI models

KAUST Repository

Vangone, Anna

2013-10-17

Herein we propose the use of a consensus approach, CONSRANK, for ranking CAPRI models. CONSRANK relies on the conservation of inter-residue contacts in the analyzed decoys ensemble. Models are ranked according to their ability to match the most frequently observed contacts. We applied CONSRANK to 19 CAPRI protein-protein targets, covering a wide range of prediction difficulty and involved in a variety of biological functions. CONSRANK results are consistently good, both in terms of native-like (NL) solutions ranked in the top positions and of values of the Area Under the receiver operating characteristic Curve (AUC). For targets having a percentage of NL solutions above 3%, an excellent performance is found, with AUC values approaching 1. For the difficult target T46, having only 3.4% NL solutions, the number of NL solutions in the top 5 and 10 ranked positions is enriched by a factor 30, and the AUC value is as high as 0.997. AUC values below 0.8 are only found for targets featuring a percentage of NL solutions within 1.1%. Remarkably, a false consensus emerges only in one case, T42, which happens to be an artificial protein, whose assembly details remain uncertain, based on controversial experimental data. We also show that CONSRANK still performs very well on a limited number of models, provided that more than 1 NL solution is included in the ensemble, thus extending its applicability to cases where few dozens of models are available.© 2013 Wiley Periodicals, Inc.

Charge loss between contacts of CdZnTe pixel detectors

International Nuclear Information System (INIS)

Bolotnikov, A.E.; Cook, W.R.; Harrison, F.A.; Wong, A.-S.; Schindler, S.M.; Eichelberger, A.C.

1999-01-01

The surface of Cd 1-x Zn x Te (CZT) material has high resistivity but is not a perfect dielectric. Even a small surface conductivity can affect the electric field distribution, and therefore, the charge collection efficiency of a CZT pixel detector. The paper describes studies of this phenomenon for several contact configurations made on a single CZT detector. We have determined the maximum inter-contact separation at which the surface inter-pixel charge loss can be neglected. (author)

Inter-proximal enamel reduction in contemporary orthodontics.

Science.gov (United States)

Pindoria, J; Fleming, P S; Sharma, P K

2016-12-16

Inter-proximal enamel reduction has gained increasing prominence in recent years being advocated to provide space for orthodontic alignment, to refine contact points and to potentially improve long-term stability. An array of techniques and products are available ranging from hand-held abrasive strips to handpiece mounted burs and discs. The indications for inter-proximal enamel reduction and the importance of formal space analysis, together with the various techniques and armamentarium which may be used to perform it safely in both the labial and buccal segments are outlined.

Charge loss between contacts of CdZnTe pixel detectors

CERN Document Server

Bolotnikov, A E; Harrison, F A; Wong, A S; Schindler, S M; Eichelberger, A C

1999-01-01

The surface of Cd sub 1 sub - sub x Zn sub x Te (CZT) material has high resistivity but is not a perfect dielectric. Even a small surface conductivity can affect the electric field distribution, and therefore, the charge collection efficiency of a CZT pixel detector. The paper describes studies of this phenomenon for several contact configurations made on a single CZT detector. We have determined the maximum inter-contact separation at which the surface inter-pixel charge loss can be neglected. (author)

Reconciling patterns of inter-ocean molecular variance from four classes of molecular markers in blue marlin (Makaira nigricans).

Science.gov (United States)

Buonaccorsi, V P; McDowell, J R; Graves, J E

2001-05-01

Different classes of molecular markers occasionally yield discordant views of population structure within a species. Here, we examine the distribution of molecular variance from 14 polymorphic loci comprising four classes of molecular markers within approximately 400 blue marlin individuals (Makaira nigricans). Samples were collected from the Atlantic and Pacific Oceans over 5 years. Data from five hypervariable tetranucleotide microsatellite loci and restriction fragment length polymorphism (RFLP) analysis of whole molecule mitochondrial DNA (mtDNA) were reported and compared with previous analyses of allozyme and single-copy nuclear DNA (scnDNA) loci. Temporal variance in allele frequencies was nonsignificant in nearly all cases. Mitochondrial and microsatellite loci revealed striking phylogeographic partitioning among Atlantic and Pacific Ocean samples. A large cluster of alleles was present almost exclusively in Atlantic individuals at one microsatellite locus and for mtDNA, suggesting that, if gene flow occurs, it is likely to be unidirectional from Pacific to Atlantic oceans. Mitochondrial DNA inter-ocean divergence (FST) was almost four times greater than microsatellite or combined nuclear divergences including allozyme and scnDNA markers. Estimates of Neu varied by five orders of magnitude among marker classes. Using mathematical and computer simulation approaches, we show that substantially different distributions of FST are expected from marker classes that differ in mode of inheritance and rate of mutation, without influence of natural selection or sex-biased dispersal. Furthermore, divergent FST values can be reconciled by quantifying the balance between genetic drift, mutation and migration. These results illustrate the usefulness of a mitochondrial analysis of population history, and relative precision of nuclear estimates of gene flow based on a mean of several loci.

Stay tuned: Inter-individual neural synchronization during mutual gaze and joint attention

Directory of Open Access Journals (Sweden)

Daisuke N Saito

2010-11-01

Full Text Available Eye contact provides a communicative link between humans, prompting joint attention. As spontaneous brain activity may have an important role in coordination of neuronal processing within the brain, their inter-subject synchronization may occur during eye contact. To test this, we conducted simultaneous functional MRI in pairs of adults. Eye contact was maintained at baseline while the subjects engaged in real-time gaze exchange in a joint attention task. Averted gaze activated the bilateral occipital pole extending to the right posterior superior temporal sulcus, the dorso-medial prefrontal cortex, and bilateral inferior frontal gyrus. Following a partner’s gaze towards an object activated the left intraparietal sulcus. After all task-related effects were modeled out, inter-individual correlation analysis of residual time-courses was performed. Paired subjects showed more prominent correlations than non-paired subjects in the right inferior frontal gyrus, suggesting that this region is involved in sharing intention during eye contact that provides the context for joint attention.

Pectoral fin contact as a mechanism for social bonding among dolphins

Science.gov (United States)

Dudzinski, Kathleen; Ribic, Christine

2017-01-01

Bottlenose dolphins are large-brained social mammals residing in a fission-fusion society with relationships that are established and maintained over decades. We examined a decade-long data set of inter-individual pectoral fin contact exchanges to better understand how dolphins share information via tactile contact. Sex and age are significant factors in pectoral fin contact within non-kin dolphin dyads. Adult females shared more pectoral fin contacts with other adult females, while younger females showed no pattern of contact. Males shared more pectoral fin contacts with other males as juveniles and as adults, but showed no difference in the number of touches versus rubs as pectoral fin contacts with other males. Whether in the role of initiator as rubber or initiator as rubbee, male dolphins again preferred other males. These results support the notion that dolphins, especially male dolphins, might use pectoral fin contact as one tool in their repertoire for social bonding to establish, maintain and manage their inter-individual relationships. Additionally, it is also likely that the exchange of pectoral fin contact is developed and refined as individuals age, mature socially, and establish their place within a fission-fusion society.

Salomon: '97 E and P looking strongest in 9 years

International Nuclear Information System (INIS)

Anon.

1997-01-01

Based on companies' disclosed spending plans, 1997 is shaping up to be the strongest year-ahead outlook in 9 years, according to Salomon Bros. Inc. Salomon Bros.' conclusion stems from its 15th annual survey of worldwide oil and gas exploration and production spending. The survey, released last month, included 125 US independents, 97 Canadian companies, 103 companies outside the US and Canada, and 15 majors. Significantly, when the 15% growth experienced in 1996 is combined with the 1997 outlook, it represents the strongest indicator of 2-year activity in the past 15 years, said Salomon Bros. Double-digit spending growth is projected in all regions for 1997, the analyst said. Salomon Bros. said a higher percentage of companies' E and P budgets are being allocated to offshore projects, driven in part by attractive prospects, 3D seismic technology, and increased operational efficiencies

Genotyping and Molecular Identification of Date Palm Cultivars Using Inter-Simple Sequence Repeat (ISSR) Markers.

Science.gov (United States)

Ayesh, Basim M

2017-01-01

Molecular markers are credible for the discrimination of genotypes and estimation of the extent of genetic diversity and relatedness in a set of genotypes. Inter-simple sequence repeat (ISSR) markers rapidly reveal high polymorphic fingerprints and have been used frequently to determine the genetic diversity among date palm cultivars. This chapter describes the application of ISSR markers for genotyping of date palm cultivars. The application involves extraction of genomic DNA from the target cultivars with reliable quality and quantity. Subsequently the extracted DNA serves as a template for amplification of genomic regions flanked by inverted simple sequence repeats using a single primer. The similarity of each pair of samples is measured by calculating the number of mono- and polymorphic bands revealed by gel electrophoresis. Matrices constructed for similarity and genetic distance are used to build a phylogenetic tree and cluster analysis, to determine the molecular relatedness of cultivars. The protocol describes 3 out of 9 tested primers consistently amplified 31 loci in 6 date palm cultivars, with 28 polymorphic loci.

Measuring dynamic social contacts in a rehabilitation hospital: effect of wards, patient and staff characteristics.

Science.gov (United States)

Duval, Audrey; Obadia, Thomas; Martinet, Lucie; Boëlle, Pierre-Yves; Fleury, Eric; Guillemot, Didier; Opatowski, Lulla; Temime, Laura

2018-01-26

Understanding transmission routes of hospital-acquired infections (HAI) is key to improve their control. In this context, describing and analyzing dynamic inter-individual contact patterns in hospitals is essential. In this study, we used wearable sensors to detect Close Proximity Interactions (CPIs) among patients and hospital staff in a 200-bed long-term care facility over 4 months. First, the dynamic CPI data was described in terms of contact frequency and duration per individual status or activity and per ward. Second, we investigated the individual factors associated with high contact frequency or duration using generalized linear mixed-effect models to account for inter-ward heterogeneity. Hospital porters and physicians had the highest daily number of distinct contacts, making them more likely to disseminate HAI among individuals. Conversely, contact duration was highest between patients, with potential implications in terms of HAI acquisition risk. Contact patterns differed among hospital wards, reflecting varying care patterns depending on reason for hospitalization, with more frequent contacts in neurologic wards and fewer, longer contacts in geriatric wards. This study is the first to report proximity-sensing data informing on inter-individual contacts in long-term care settings. Our results should help better understand HAI spread, parameterize future mathematical models, and propose efficient control strategies.

Genetic plasticity of the Shigella virulence plasmid is mediated by intra- and inter-molecular events between insertion sequences.

Science.gov (United States)

Pilla, Giulia; McVicker, Gareth; Tang, Christoph M

2017-09-01

Acquisition of a single copy, large virulence plasmid, pINV, led to the emergence of Shigella spp. from Escherichia coli. The plasmid encodes a Type III secretion system (T3SS) on a 30 kb pathogenicity island (PAI), and is maintained in a bacterial population through a series of toxin:antitoxin (TA) systems which mediate post-segregational killing (PSK). The T3SS imposes a significant cost on the bacterium, and strains which have lost the plasmid and/or genes encoding the T3SS grow faster than wild-type strains in the laboratory, and fail to bind the indicator dye Congo Red (CR). Our aim was to define the molecular events in Shigella flexneri that cause loss of Type III secretion (T3S), and to examine whether TA systems exert positional effects on pINV. During growth at 37°C, we found that deletions of regions of the plasmid including the PAI lead to the emergence of CR-negative colonies; deletions occur through intra-molecular recombination events between insertion sequences (ISs) flanking the PAI. Furthermore, by repositioning MvpAT (which belongs to the VapBC family of TA systems) near the PAI, we demonstrate that the location of this TA system alters the rearrangements that lead to loss of T3S, indicating that MvpAT acts both globally (by reducing loss of pINV through PSK) as well as locally (by preventing loss of adjacent sequences). During growth at environmental temperatures, we show for the first time that pINV spontaneously integrates into different sites in the chromosome, and this is mediated by inter-molecular events involving IS1294. Integration leads to reduced PAI gene expression and impaired secretion through the T3SS, while excision of pINV from the chromosome restores T3SS function. Therefore, pINV integration provides a reversible mechanism for Shigella to circumvent the metabolic burden imposed by pINV. Intra- and inter-molecular events between ISs, which are abundant in Shigella spp., mediate plasticity of S. flexneri pINV.

CMOS Time-Resolved, Contact, and Multispectral Fluorescence Imaging for DNA Molecular Diagnostics

Directory of Open Access Journals (Sweden)

Nan Guo

2014-10-01

Full Text Available Instrumental limitations such as bulkiness and high cost prevent the fluorescence technique from becoming ubiquitous for point-of-care deoxyribonucleic acid (DNA detection and other in-field molecular diagnostics applications. The complimentary metal-oxide-semiconductor (CMOS technology, as benefited from process scaling, provides several advanced capabilities such as high integration density, high-resolution signal processing, and low power consumption, enabling sensitive, integrated, and low-cost fluorescence analytical platforms. In this paper, CMOS time-resolved, contact, and multispectral imaging are reviewed. Recently reported CMOS fluorescence analysis microsystem prototypes are surveyed to highlight the present state of the art.

Determination of contact maps in proteins: A combination of structural and chemical approaches

Energy Technology Data Exchange (ETDEWEB)

Wołek, Karol; Cieplak, Marek, E-mail: mc@ifpan.edu.pl [Institute of Physics, Polish Academy of Science, Al. Lotników 32/46, 02-668 Warsaw (Poland); Gómez-Sicilia, Àngel [Instituto Cajal, Consejo Superior de Investigaciones Cientificas (CSIC), Av. Doctor Arce, 37, 28002 Madrid (Spain); Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), C/Faraday 9, 28049 Cantoblanco (Madrid) (Spain)

2015-12-28

Contact map selection is a crucial step in structure-based molecular dynamics modelling of proteins. The map can be determined in many different ways. We focus on the methods in which residues are represented as clusters of effective spheres. One contact map, denoted as overlap (OV), is based on the overlap of such spheres. Another contact map, named Contacts of Structural Units (CSU), involves the geometry in a different way and, in addition, brings chemical considerations into account. We develop a variant of the CSU approach in which we also incorporate Coulombic effects such as formation of the ionic bridges and destabilization of possible links through repulsion. In this way, the most essential and well defined contacts are identified. The resulting residue-residue contact map, dubbed repulsive CSU (rCSU), is more sound in its physico-chemical justification than CSU. It also provides a clear prescription for validity of an inter-residual contact: the number of attractive atomic contacts should be larger than the number of repulsive ones — a feature that is not present in CSU. However, both of these maps do not correlate well with the experimental data on protein stretching. Thus, we propose to use rCSU together with the OV map. We find that the combined map, denoted as OV+rCSU, performs better than OV. In most situations, OV and OV+rCSU yield comparable folding properties but for some proteins rCSU provides contacts which improve folding in a substantial way. We discuss the likely residue-specificity of the rCSU contacts. Finally, we make comparisons to the recently proposed shadow contact map, which is derived from different principles.

Impact of scaling on the performance and reliability degradation of metal-contacts in NEMS devices

KAUST Repository

Dadgour, Hamed F.

2011-04-01

Nano-electro-mechanical switches (NEMS) offer new possibilities for the design of ultra energy-efficient systems; however, thus far, all the fabricated NEMS devices require high supply voltages that limit their applicability for logic designs. Therefore, research is being conducted to lower the operating voltages by scaling down the physical dimensions of these devices. However, the impact of device scaling on the electrical and mechanical properties of metal contacts in NEMS devices has not been thoroughly investigated in the literature. Such a study is essential because metal contacts play a critical role in determining the overall performance and reliability of NEMS. Therefore, the comprehensive analytical study presented in this paper highlights the performance and reliability degradations of such metal contacts caused by scaling. The proposed modeling environment accurately takes into account the impact of roughness of contact surfaces, elastic/plastic deformation of contacting asperities, and various inter-molecular forces between mating surfaces (such as Van der Waals and capillary forces). The modeling results are validated and calibrated using available measurement data. This scaling analysis indicates that the key contact properties of gold contacts (resistance, stiction and wear-out) deteriorate "exponentially" with scaling. Simulation results demonstrate that reliable (stiction-free) operation of very small contact areas (≈ 6nm x 6nm) will be a daunting task due to the existence of strong surface forces. Hence, contact degradation is identified as a major problem to the scaling of NEMS transistors. © 2011 IEEE.

Scanning electrochemical microscopy for the fabrication of copper nanowires: Atomic contacts with quantized conductance, and molecular adsorption effect

International Nuclear Information System (INIS)

Janin, Marion; Ghilane, Jalal; Lacroix, Jean-Christophe

2012-01-01

Highlights: ► Electrochemistry and SECM to generate copper nanowires with quantized conductance. ► Stable atomic contacts lasting for several hundreds of seconds have been obtained. ► The quantized conductances are independent of the tip and gap size. ► The method allows contacts to be generated in the presence of chosen molecules. ► Four-electrode configuration opens the route to redox gated atomic contact. - Abstract: Scanning electrochemical microscopy, SECM, is proposed as a tool for the fabrication of copper nanowires. In a first step, configuration based on two electrodes, a platinum UME (cathode) and a copper substrate (anode), operating in the SECM configuration was employed. For nanowires generated in water the conductance changes stepwise and varies by integer values of the conductance quantum G 0 . The formation of atomic contacts is supported by the ohmic behavior of the I–V curve. It depends neither on the UME tip radius nor on the initial gap size between tip and substrate. Atomic contacts generated in aqueous solutions of sodium dodecyl sulfate (SDS) below the critical micellar concentration (CMC) have conductances below 1G 0 attributed to molecular adsorption on the contact. In some cases, the nanowires have low conductance, 0.01G 0 . The corresponding I–V curve shows tunneling rather than ohmic behavior, suggesting that molecular junctions are formed with a few surfactant molecules trapped between the two electrodes. Finally, copper nanowires with quantized conductance have been generated using the SECM operating in a four-electrode setup. Thanks to the reference electrode, this configuration leads to better control of the potential of each working electrode; this setup will make it possible to evaluate the conductance variation and/or modulation upon electrochemical stimuli.

Propagator formalism and computer simulation of restricted diffusion behaviors of inter-molecular multiple-quantum coherences

International Nuclear Information System (INIS)

Cai Congbo; Chen Zhong; Cai Shuhui; Zhong Jianhui

2005-01-01

In this paper, behaviors of single-quantum coherences and inter-molecular multiple-quantum coherences under restricted diffusion in nuclear magnetic resonance experiments were investigated. The propagator formalism based on the loss of spin phase memory during random motion was applied to describe the diffusion-induced signal attenuation. The exact expression of the signal attenuation under the short gradient pulse approximation for restricted diffusion between two parallel plates was obtained using this propagator method. For long gradient pulses, a modified formalism was proposed. The simulated signal attenuation under the effects of gradient pulses of different width based on the Monte Carlo method agrees with the theoretical predictions. The propagator formalism and computer simulation can provide convenient, intuitive and precise methods for the study of the diffusion behaviors

Application of photogrammetry for analysis of occlusal contacts.

Science.gov (United States)

Shigeta, Yuko; Hirabayashi, Rio; Ikawa, Tomoko; Kihara, Takuya; Ando, Eriko; Hirai, Shinya; Fukushima, Shunji; Ogawa, Takumi

2013-04-01

The conventional 2D-analysis methods for occlusal contacts provided limited information on tooth morphology. This present study aims to detect 3D positional information of occlusal contacts from 2D-photos via photogrammetry. We propose an image processing solution for analysis of occlusal contacts and facets via the black silicone method and a photogrammetric technique. The occlusal facets were reconstructed from a 2D-photograph data-set of inter-occlusal records into a 3D image via photogrammetry. The configuration of the occlusal surface was reproduced with polygons. In addition, the textures of the occlusal contacts were mapped to each polygon. DIFFERENCE FROM CONVENTIONAL METHODS: Constructing occlusal facets with 3D polygons from 2D-photos with photogrammetry was a defining characteristic of this image processing technique. It allowed us to better observe findings of the black silicone method. Compared with conventional 3D analysis using a 3D scanner, our 3D models did not reproduce the detail of the anatomical configuration. However, by merging the findings of the inter-occlusal record, the deformation of mandible and the displacement of periodontal ligaments under occlusal force were reflected in our model. EFFECT OR PERFORMANCE: Through the use of polygons in the conversion of 2D images to 3D images, we were able to define the relation between the location and direction of the occlusal contacts and facets, which was difficult to detect via conventional methods. Through our method of making a 3D polygon model, the findings of inter-occlusal records which reflected the jaw/teeth behavior under occlusal force could be observed 3-dimensionally. Copyright © 2012 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

Heat conduction in chain polymer liquids: molecular dynamics study on the contributions of inter- and intramolecular energy transfer.

Science.gov (United States)

Ohara, Taku; Yuan, Tan Chia; Torii, Daichi; Kikugawa, Gota; Kosugi, Naohiro

2011-07-21

In this paper, the molecular mechanisms which determine the thermal conductivity of long chain polymer liquids are discussed, based on the results observed in molecular dynamics simulations. Linear n-alkanes, which are typical polymer molecules, were chosen as the target of our studies. Non-equilibrium molecular dynamics simulations of bulk liquid n-alkanes under a constant temperature gradient were performed. Saturated liquids of n-alkanes with six different chain lengths were examined at the same reduced temperature (0.7T(c)), and the contributions of inter- and intramolecular energy transfer to heat conduction flux, which were identified as components of heat flux by the authors' previous study [J. Chem. Phys. 128, 044504 (2008)], were observed. The present study compared n-alkane liquids with various molecular lengths at the same reduced temperature and corresponding saturated densities, and found that the contribution of intramolecular energy transfer to the total heat flux, relative to that of intermolecular energy transfer, increased with the molecular length. The study revealed that in long chain polymer liquids, thermal energy is mainly transferred in the space along the stiff intramolecular bonds. This finding implies a connection between anisotropic thermal conductivity and the orientation of molecules in various organized structures with long polymer molecules aligned in a certain direction, which includes confined polymer liquids and self-organized structures such as membranes of amphiphilic molecules in water.

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

Science.gov (United States)

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-28

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact

Evaluation of effects of selected factors on inter-vertebral fusion-a simulation study.

Science.gov (United States)

Wang, Xiaobo; Dumas, Geneviève A

2005-04-01

This study simulated the effects of inter-vertebral disc degeneration and bone density distribution on the structural stiffness and strength provided by inter-vertebral fusion. Based on the original and redistributed bone density distributions, the effects of selected factors, including contact area between device/graft and vertebral endplates, endplate conditions, and bone growth capacity were evaluated using a factorial design of experiment. The simulation results suggested that the degeneration of inter-vertebral disc significantly affected the bone density and density distribution in adjacent vertebrae. The mechanical strength immediately after instrumentation is the worst case of device/graft subsidence. After that procedure, bone will adapt itself to the changed loading conditions and therefore reduce the risk of subsidence. A deficiency in structural stiffness immediately after instrumentation could be the "worst-case scenario" depending on the combinations of selected factors. The simulation results demonstrated that the contact area and initial bone density distribution should be considered jointly while estimating the risk of device/graft subsidence. The endplate condition is a secondary factor on the subsidence risk, compared with the contact area and initial bone density distribution.

Solid state synthesis, structural, physicochemical and optical properties of an inter-molecular compound: 2-hydroxy-1, 2-diphenylethanone-4-nitro-o-phenylenediamine system

Science.gov (United States)

Rai, U. S.; Singh, Manjeet; Rai, R. N.

2017-09-01

The phase diagram of 2-hydroxy-1, 2-diphenylethanone (HDPE)-4-nitro-o-phenylenediamine (NOPDA) system, determined by the thaw-melt method, gives two eutectics E1 (m p = 66.0 °C) and E2 (m p = 155.0 °C) with 0.30 and 0.55 mol fractions of NOPDA, respectively, and an 1:1 inter-molecular compound (IMC) (m p 162.0 °C). This IMC was synthesized by adopting the green synthetic method of solid state reaction. While its formation and structure were confirmed by the X-ray diffraction and spectroscopic methods, the ORTEP view gives mode of crystal packing, C‒H…O, C‒H…N, π-π stacking and the inter-molecular hydrogen bonding in the compound. The single crystal of the IMC shows 53% transmission and emits significantly higher dual fluorescence, and the band gap was computed to be 3.04 eV. The values of solubility of the IMC, measured in the temperature range 304-322 K, satisfy the mole fraction (X) and temperature equation: Xeq= 5.1324 × 10-7 e 0.01356T.

Molecular diversity analysis of Tetradium ruticarpum (WuZhuYu) in China based on inter-primer binding site (iPBS) markers and inter-simple sequence repeat (ISSR) markers.

Science.gov (United States)

Xu, Jing-Yuan; Zhu, Yan; Yi, Ze; Wu, Gang; Xie, Guo-Yong; Qin, Min-Jian

2018-01-01

"Wu zhu yu", which is obtained from the dried unripe fruits of Tetradium ruticarpum (A. Jussieu) T. G. Hartley, has been used as a traditional Chinese medicine for treatment of headaches, abdominal colic, and hypertension for thousands of years. The present study was designed to assess the molecular genetic diversity among 25 collected accessions of T. ruticarpum (Wu zhu yu in Chinese) from different areas of China, based on inter-primer binding site (iPBS) markers and inter-simple sequence repeat (ISSR) markers. Thirteen ISSR primers generated 151 amplification bands, of which 130 were polymorphic. Out of 165 bands that were amplified using 10 iPBS primers, 152 were polymorphic. The iPBS markers displayed a higher proportion of polymorphic loci (PPL = 92.5%) than the ISSR markers (PPL = 84.9%). The results showed that T. ruticarpum possessed high loci polymorphism and genetic differentiation occurred in this plant. The combined data of iPBS and ISSR markers scored on 25 accessions produced five clusters that approximately matched the geographic distribution of the species. The results indicated that both iPBS and ISSR markers were reliable and effective tools for analyzing the genetic diversity in T. ruticarpum. Copyright © 2018 China Pharmaceutical University. Published by Elsevier B.V. All rights reserved.

Molecular dynamics study of the nanosized droplet spreading: The effect of the contact line forces on the kinetic energy dissipation

Energy Technology Data Exchange (ETDEWEB)

Yoon, Hong Min [Department of Mechanical Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Kondaraju, Sasidhar [Department of Mechanical Science, Indian Institute of Technology Bhubaneswar, Bhubaneswar, Odisha 751013 (India); Lee, Jung Shin [Department of Mechanical Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Suh, Youngho; Lee, Joonho H. [Samsung Electronics, Mechatronics R& D Center, Hwaseong-si, Gyeonggi-do 445-330 (Korea, Republic of); Lee, Joon Sang, E-mail: joonlee@yonsei.ac.kr [Department of Mechanical Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of)

2017-07-01

Highlights: • Contact line forces, including friction and spreading forces are directly calculated. • Overall trends of variations in contact line forces during droplet spreading process show characteristics of contact line forces. • Detail relations of contact line forces and atomic kinetics in the contact line provide a clear evidence of the possible energy dissipation mechanism in droplet spreading process. - Abstract: Recent studies have revealed that contact line forces play an important role in the droplet spreading process. Despite their significance, the physics related to them has been studied only indirectly and the effect of contact line forces is still being disputed. We performed a molecular dynamics simulation and mimicked the droplet spreading process at the nanoscale. Based on the results of the simulation, the contact line forces were directly calculated. We found that the forces acting on the bulk and the contact line region showed different trends. Distinct positive and negative forces, contact line spreading, and friction forces were observed near the contact line. We also observed a strong dependency of the atomic kinetics in the contact line region on the variations in the contact line forces. The atoms of the liquid in the contact line region lost their kinetic energy due to the contact line friction force and became partially immobile on the solid surface. The results of the current study will be useful for understanding the role of the contact line forces on the kinetic energy dissipation in the contact line region.

Molecular dynamics study of the nanosized droplet spreading: The effect of the contact line forces on the kinetic energy dissipation

International Nuclear Information System (INIS)

Yoon, Hong Min; Kondaraju, Sasidhar; Lee, Jung Shin; Suh, Youngho; Lee, Joonho H.; Lee, Joon Sang

2017-01-01

Highlights: • Contact line forces, including friction and spreading forces are directly calculated. • Overall trends of variations in contact line forces during droplet spreading process show characteristics of contact line forces. • Detail relations of contact line forces and atomic kinetics in the contact line provide a clear evidence of the possible energy dissipation mechanism in droplet spreading process. - Abstract: Recent studies have revealed that contact line forces play an important role in the droplet spreading process. Despite their significance, the physics related to them has been studied only indirectly and the effect of contact line forces is still being disputed. We performed a molecular dynamics simulation and mimicked the droplet spreading process at the nanoscale. Based on the results of the simulation, the contact line forces were directly calculated. We found that the forces acting on the bulk and the contact line region showed different trends. Distinct positive and negative forces, contact line spreading, and friction forces were observed near the contact line. We also observed a strong dependency of the atomic kinetics in the contact line region on the variations in the contact line forces. The atoms of the liquid in the contact line region lost their kinetic energy due to the contact line friction force and became partially immobile on the solid surface. The results of the current study will be useful for understanding the role of the contact line forces on the kinetic energy dissipation in the contact line region.

Measurement of contact-angle hysteresis for droplets on nanopillared surface and in the Cassie and Wenzel states: a molecular dynamics simulation study.

Science.gov (United States)

Koishi, Takahiro; Yasuoka, Kenji; Fujikawa, Shigenori; Zeng, Xiao Cheng

2011-09-27

We perform large-scale molecular dynamics simulations to measure the contact-angle hysteresis for a nanodroplet of water placed on a nanopillared surface. The water droplet can be in either the Cassie state (droplet being on top of the nanopillared surface) or the Wenzel state (droplet being in contact with the bottom of nanopillar grooves). To measure the contact-angle hysteresis in a quantitative fashion, the molecular dynamics simulation is designed such that the number of water molecules in the droplets can be systematically varied, but the number of base nanopillars that are in direct contact with the droplets is fixed. We find that the contact-angle hysteresis for the droplet in the Cassie state is weaker than that in the Wenzel state. This conclusion is consistent with the experimental observation. We also test a different definition of the contact-angle hysteresis, which can be extended to estimate hysteresis between the Cassie and Wenzel state. The idea is motivated from the appearance of the hysteresis loop typically seen in computer simulation of the first-order phase transition, which stems from the metastability of a system in different thermodynamic states. Since the initial shape of the droplet can be controlled arbitrarily in the computer simulation, the number of base nanopillars that are in contact with the droplet can be controlled as well. We show that the measured contact-angle hysteresis according to the second definition is indeed very sensitive to the initial shape of the droplet. Nevertheless, the contact-angle hystereses measured based on the conventional and new definition seem converging in the large droplet limit. © 2011 American Chemical Society

The strongest magnetic fields in the universe

CERN Document Server

Balogh, A; Falanga, M; Lyutikov, M; Mereghetti, S; Piran, T; Treumann, RA

2016-01-01

This volume extends the ISSI series on magnetic fields in the Universe into the domain of what are by far the strongest fields in the Universe, and stronger than any field that could be produced on Earth. The chapters describe the magnetic fields in non-degenerate strongly magnetized stars, degenerate stars (such as white dwarfs and neutron stars), exotic members called magnetars, and in their environments, as well as magnetic fields in the environments of black holes. These strong fields have a profound effect on the behavior of matter, visible in particular in highly variable processes like radiation in all known wavelengths, including Gamma-Ray bursts. The generation and structure of such strong magnetic fields and effects on the environment are also described.

Projecting social contact matrices in 152 countries using contact surveys and demographic data.

Directory of Open Access Journals (Sweden)

Kiesha Prem

2017-09-01

Full Text Available Heterogeneities in contact networks have a major effect in determining whether a pathogen can become epidemic or persist at endemic levels. Epidemic models that determine which interventions can successfully prevent an outbreak need to account for social structure and mixing patterns. Contact patterns vary across age and locations (e.g. home, work, and school, and including them as predictors in transmission dynamic models of pathogens that spread socially will improve the models' realism. Data from population-based contact diaries in eight European countries from the POLYMOD study were projected to 144 other countries using a Bayesian hierarchical model that estimated the proclivity of age-and-location-specific contact patterns for the countries, using Markov chain Monte Carlo simulation. Household level data from the Demographic and Health Surveys for nine lower-income countries and socio-demographic factors from several on-line databases for 152 countries were used to quantify similarity of countries to estimate contact patterns in the home, work, school and other locations for countries for which no contact data are available, accounting for demographic structure, household structure where known, and a variety of metrics including workforce participation and school enrolment. Contacts are highly assortative with age across all countries considered, but pronounced regional differences in the age-specific contacts at home were noticeable, with more inter-generational contacts in Asian countries than in other settings. Moreover, there were variations in contact patterns by location, with work-place contacts being least assortative. These variations led to differences in the effect of social distancing measures in an age structured epidemic model. Contacts have an important role in transmission dynamic models that use contact rates to characterize the spread of contact-transmissible diseases. This study provides estimates of mixing patterns for

Projecting social contact matrices in 152 countries using contact surveys and demographic data.

Science.gov (United States)

Prem, Kiesha; Cook, Alex R; Jit, Mark

2017-09-01

Heterogeneities in contact networks have a major effect in determining whether a pathogen can become epidemic or persist at endemic levels. Epidemic models that determine which interventions can successfully prevent an outbreak need to account for social structure and mixing patterns. Contact patterns vary across age and locations (e.g. home, work, and school), and including them as predictors in transmission dynamic models of pathogens that spread socially will improve the models' realism. Data from population-based contact diaries in eight European countries from the POLYMOD study were projected to 144 other countries using a Bayesian hierarchical model that estimated the proclivity of age-and-location-specific contact patterns for the countries, using Markov chain Monte Carlo simulation. Household level data from the Demographic and Health Surveys for nine lower-income countries and socio-demographic factors from several on-line databases for 152 countries were used to quantify similarity of countries to estimate contact patterns in the home, work, school and other locations for countries for which no contact data are available, accounting for demographic structure, household structure where known, and a variety of metrics including workforce participation and school enrolment. Contacts are highly assortative with age across all countries considered, but pronounced regional differences in the age-specific contacts at home were noticeable, with more inter-generational contacts in Asian countries than in other settings. Moreover, there were variations in contact patterns by location, with work-place contacts being least assortative. These variations led to differences in the effect of social distancing measures in an age structured epidemic model. Contacts have an important role in transmission dynamic models that use contact rates to characterize the spread of contact-transmissible diseases. This study provides estimates of mixing patterns for societies for which

Bridging social capital through sports: an explorative study on (improving inter-ethnic contact at two soccer clubs in the Netherlands

Directory of Open Access Journals (Sweden)

Stijn Verhagen

2014-12-01

Full Text Available Bridging social capital through sports: an explorative study on (improving inter-ethnic contact at two soccer clubs in the NetherlandsIn the Netherlands, the social integration of minorities has been the subject of much debate in recent years. Historical events such as the murders of politician Pim Fortuyn and writer Theo van Gogh, and more recently the emergence of organizations such as Islamic State (IS, have had a major impact on public debate in the Netherlands. Nevertheless, belief in the socially integrative role of sport has increased. Sport, especially formal participation in sport, is expected to contribute positively to social cohesion and the social integration of minorities. Nonetheless, existing research shows that policymakers overestimate the impact of sport on social integration in society. Sport is no panacea. Sport can include people, but it can also exclude them by bringing together those who “look alike”. In this article we explore whether (and how sport, and in particular soccer, can lead to bridging social capital, despite the fact that people generally prefer to congregate with “equals”. We base our results on questionnaires and a limited number of additional interviews at two soccer clubs in the city of Utrecht in the Netherlands. We conclude that although sport can reinforce segregation, formal participation in sport also has the ability to enhance social inclusion and inter-ethnic contacts. The research indicates that measures could be taken in order to promote understanding and respect.Overbruggend sociaal kapitaal door middel van sport: Een exploratief onderzoek naar (het verbeteren van inter-etnische contacten bij twee voetbalverenigingen in NederlandIn Nederland staat de sociale integratie van minderheden de laatste jaren ter discussie. Gebeurtenissen uit het verleden, zoals de moord op politicus Pim Fortuyn en publicist Theo van Gogh, en meer recent de opmars van internationale organisaties als Islamitische

Light emission and finite-frequency shot noise in molecular junctions: from tunneling to contact

DEFF Research Database (Denmark)

Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Brandbyge, Mads

2013-01-01

Scanning tunneling microscope induced light emission from an atomic or molecular junction has been probed from the tunneling to contact regime in recent experiments. There, the measured light emission yields suggest a strong correlation with the high-frequency current/charge fluctuations. We show...... that this is consistent with the established theory in the tunneling regime, by writing the finite-frequency shot noise as a sum of inelastic transitions between different electronic states. Based on this, we develop a practical scheme to perform calculations on realistic structures using nonequilibrium Green's functions...

Aluminum break-point contacts

NARCIS (Netherlands)

Heinemann, Martina; Groot, R.A. de

1997-01-01

Ab initio molecular dynamics is used to study the contribution of a single Al atom to an aluminum breakpoint contact during the final stages of breaking and the initial stages of the formation of such a contact. A hysteresis effect is found in excellent agreement with experiment and the form of the

Molecular characterization of Fagaceae species using inter-primer binding site (iPBS) markers.

Science.gov (United States)

Coutinho, João Paulo; Carvalho, Ana; Martín, Antonio; Lima-Brito, José

2018-04-01

Retrotransposons (RTNs) contribute for genome evolution, influencing its size and structure. We investigated the utility of the RTN-based markers inter-primer binding site (iPBS) for the molecular characterization of 25 Fagaceae species from genera Castanea, Fagus and Quercus. The assessment of genetic diversity, relationships and structure, as well as taxonomic classification of Fagaceae based on molecular data is important for definition of conservation, forestry management strategies and discrimination among natural hybrids and their parents since natural hybridization may increase with the climate changes. Here, iPBS primers designed by other authors were tested alone and combined. Some of them were discriminative, revealed polymorphism within and among taxa allowing the production of a total of 150 iPBS markers. In addition, several monomorphic iPBS markers were also amplified in each taxon. The UPGMA dendrogram based on the pooled iPBS data revealed 27% of genetic similarity among species. The individuals were clustered per genus and most of the oaks per infrageneric group corroborating the adopted taxonomy. Globally, the iPBS markers demonstrated suitability for DNA fingerprinting, determination of phylogenies and taxonomic discrimination in Fagaceae, and could constitute a useful and alternative tool for germplasm characterization, and for definition of conservation strategies and forestry management. Moreover, these markers would be useful for fingerprinting natural hybrids that share morphological similarities with their parents. Since iPBS markers could also enable insights about RTNs evolution, an eventual correlation among iPBS polymorphism, variability of RTN insertions and/or genome size in Fagaceae is discussed.

Alcohol abuse as the strongest risk factor for violent offending in patients with paranoid schizophrenia.

Science.gov (United States)

Kudumija Slijepcevic, Marija; Jukic, Vlado; Novalic, Darko; Zarkovic-Palijan, Tija; Milosevic, Milan; Rosenzweig, Ivana

2014-04-01

To determine predictive risk factors for violent offending in patients with paranoid schizophrenia in Croatia. The cross-sectional study including male in-patients with paranoid schizophrenia with (N=104) and without (N=102) history of physical violence and violent offending was conducted simultaneously in several hospitals in Croatia during one-year period (2010-2011). Data on their sociodemographic characteristics, duration of untreated illness phase (DUP), alcohol abuse, suicidal behavior, personality features, and insight into illness were collected and compared between groups. Binary logistic regression model was used to determine the predictors of violent offending. Predictors of violent offending were older age, DUP before first contact with psychiatric services, and alcohol abuse. Regression model showed that the strongest positive predictive factor was harmful alcohol use, as determined by AUDIT test (odds ratio 37.01; 95% confidence interval 5.20-263.24). Psychopathy, emotional stability, and conscientiousness were significant positive predictive factors, while extroversion, pleasantness, and intellect were significant negative predictive factors for violent offending. This study found an association between alcohol abuse and the risk for violent offending in paranoid schizophrenia. We hope that this finding will help improve public and mental health prevention strategies in this vulnerable patient group.

Analysis of inter-country input-output table based on bibliographic coupling network: How industrial sectors on the GVC compete for production resources

Science.gov (United States)

Guan, Jun; Xu, Xiaoyu; Xing, Lizhi

2018-03-01

The input-output table is comprehensive and detailed in describing national economic systems with abundance of economic relationships depicting information of supply and demand among industrial sectors. This paper focuses on how to quantify the degree of competition on the global value chain (GVC) from the perspective of econophysics. Global Industrial Strongest Relevant Network models are established by extracting the strongest and most immediate industrial relevance in the global economic system with inter-country input-output (ICIO) tables and then have them transformed into Global Industrial Resource Competition Network models to analyze the competitive relationships based on bibliographic coupling approach. Three indicators well suited for the weighted and undirected networks with self-loops are introduced here, including unit weight for competitive power, disparity in the weight for competitive amplitude and weighted clustering coefficient for competitive intensity. Finally, these models and indicators were further applied empirically to analyze the function of industrial sectors on the basis of the latest World Input-Output Database (WIOD) in order to reveal inter-sector competitive status during the economic globalization.

Inter-relationships of haplosporidians deduced from ultrastructural studies

NARCIS (Netherlands)

Hine, P.M.; Carnegie, R.B.; Burreson, E.M.; Engelsma, M.Y.

2009-01-01

We reviewed papers reporting haplosporidian ultrastructure to compare inter-relationships based on ultrastructure with those based on molecular data, to identify features that may be important in haplosporidian taxonomy, and to consider parasite taxonomy in relation to host taxonomy. There were

Statistical discovery of site inter-dependencies in sub-molecular hierarchical protein structuring.

Science.gov (United States)

Durston, Kirk K; Chiu, David Ky; Wong, Andrew Kc; Li, Gary Cl

2012-07-13

Much progress has been made in understanding the 3D structure of proteins using methods such as NMR and X-ray crystallography. The resulting 3D structures are extremely informative, but do not always reveal which sites and residues within the structure are of special importance. Recently, there are indications that multiple-residue, sub-domain structural relationships within the larger 3D consensus structure of a protein can be inferred from the analysis of the multiple sequence alignment data of a protein family. These intra-dependent clusters of associated sites are used to indicate hierarchical inter-residue relationships within the 3D structure. To reveal the patterns of associations among individual amino acids or sub-domain components within the structure, we apply a k-modes attribute (aligned site) clustering algorithm to the ubiquitin and transthyretin families in order to discover associations among groups of sites within the multiple sequence alignment. We then observe what these associations imply within the 3D structure of these two protein families. The k-modes site clustering algorithm we developed maximizes the intra-group interdependencies based on a normalized mutual information measure. The clusters formed correspond to sub-structural components or binding and interface locations. Applying this data-directed method to the ubiquitin and transthyretin protein family multiple sequence alignments as a test bed, we located numerous interesting associations of interdependent sites. These clusters were then arranged into cluster tree diagrams which revealed four structural sub-domains within the single domain structure of ubiquitin and a single large sub-domain within transthyretin associated with the interface among transthyretin monomers. In addition, several clusters of mutually interdependent sites were discovered for each protein family, each of which appear to play an important role in the molecular structure and/or function. Our results

In situ study of the impact of inter- and intra-reader variability on region of interest (ROI) analysis in preclinical molecular imaging.

Science.gov (United States)

Habte, Frezghi; Budhiraja, Shradha; Keren, Shay; Doyle, Timothy C; Levin, Craig S; Paik, David S

2013-01-01

We estimated reader-dependent variability of region of interest (ROI) analysis and evaluated its impact on preclinical quantitative molecular imaging. To estimate reader variability, we used five independent image datasets acquired each using microPET and multispectral fluorescence imaging (MSFI). We also selected ten experienced researchers who utilize molecular imaging in the same environment that they typically perform their own studies. Nine investigators blinded to the data type completed the ROI analysis by drawing ROIs manually that delineate the tumor regions to the best of their knowledge and repeated the measurements three times, non-consecutively. Extracted mean intensities of voxels within each ROI are used to compute the coefficient of variation (CV) and characterize the inter- and intra-reader variability. The impact of variability was assessed through random samples iterated from normal distributions for control and experimental groups on hypothesis testing and computing statistical power by varying subject size, measured difference between groups and CV. The results indicate that inter-reader variability was 22.5% for microPET and 72.2% for MSFI. Additionally, mean intra-reader variability was 10.1% for microPET and 26.4% for MSFI. Repeated statistical testing showed that a total variability of CV variability has been observed mainly due to differences in the ROI placement and geometry drawn between readers, which may adversely affect statistical power and erroneously lead to negative study outcomes.

The structure of molecular liquids. Neutron diffraction and molecular dynamics simulations

International Nuclear Information System (INIS)

Bianchi, L.

2000-05-01

Neutron diffraction (ND) measurements on liquid methanol (CD 3 OD, CD 3 O(H/D), CD 3 OH) under ambient conditions were performed to obtain the distinct (intra- + inter-molecular), G dist (r) and inter-molecular, G inter (r) radial distribution functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G XHo (r) (X=C, O, and H - a methyl hydrogen) and G XX (r) at both the distinct and inter-molecular levels from the difference techniques of ND. The O-Ho bond length, which has been the subject of controversy in the past, is found purely from the distinct partial distribution function, G XHo (r) to be 0.98 ± 0.01 A. The C-H distance obtained from the distinct G XX (r) partial is 1.08 ± 0.01 A. These distances determined by fitting an intra-molecular model to the total distinct structure functions are 0.961 ± 0.001 A and 1.096 ± 0.001 A, respectively. The inter-molecular G XX (r) function, dominated by contributions from the methyl groups, apart from showing broad oscillations extending up to ∼14 A is featureless, mainly because of cancellation effects from six contributing pairs. The Ho-Ho partial pair distribution function (pdf), g HoHo (r), determined from the second order difference, shows that only one other Ho atom can be found within a mean Ho-Ho separation of 2.36 A. The average position of the O-Ho hydrogen bond determined for the first time purely from experimental inter-molecular G XHo (r) partial distribution function is found to be at 1.75 ± 0.03 A. The experimental structural results at the partial distribution level are compared with those obtained from molecular dynamics (MD) simulations performed in NVE ensemble by using both 3- and 6-site force field models for the first time in this study. The MD simulations with both the models reproduce the ND rdfs rather well. However, discrepancies begin to appear between the simulated and the experimental partial

Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures.

Science.gov (United States)

Lamonte, Kevin; Gómez Gualdrón, Diego A; Cabrales-Navarro, Fredy A; Scanlon, Lawrence G; Sandi, Giselle; Feld, William; Balbuena, Perla B

2008-12-11

Tetramethyl ammonium lithium phthalocyanine is explored as a potential material for storage of molecular hydrogen. Density functional theory calculations are used to investigate the molecular structure and the dimer conformation. Additional scans performed to determine the interactions of a H2 molecule located at various distances from the molecular sites are used to generate a simple force field including dipole-induced-dipole interactions. This force field is employed in molecular dynamics simulations to calculate adsorption isotherms at various pressures. The regions of strongest adsorption are quantified as functions of temperature, pressure, and separation between molecules in the adsorbent phase, and compared to the regions of strongest binding energy as given by the proposed force field. It is found that the total adsorption could not be predicted only from the spatial distribution of the strongest binding energies; the available volume is the other contributing factor even if the volume includes regions of much lower binding energy. The results suggest that the complex anion is primarily involved in the adsorption process with molecular hydrogen, whereas the cation serves to provide access for hydrogen adsorption in both sides of the anion molecular plane, and spacing between the planes.

Inter-cellular transport of ran GTPase.

Directory of Open Access Journals (Sweden)

Deepak Khuperkar

Full Text Available Ran, a member of the Ras-GTPase superfamily, has a well-established role in regulating the transport of macromolecules across the nuclear envelope (NE. Ran has also been implicated in mitosis, cell cycle progression, and NE formation. Over-expression of Ran is associated with various cancers, although the molecular mechanism underlying this phenomenon is unclear. Serendipitously, we found that Ran possesses the ability to move from cell-to-cell when transiently expressed in mammalian cells. Moreover, we show that the inter-cellular transport of Ran is GTP-dependent. Importantly, Ran displays a similar distribution pattern in the recipient cells as that in the donor cell and co-localizes with the Ran binding protein Nup358 (also called RanBP2. Interestingly, leptomycin B, an inhibitor of CRM1-mediated export, or siRNA mediated depletion of CRM1, significantly impaired the inter-cellular transport of Ran, suggesting a function for CRM1 in this process. These novel findings indicate a possible role for Ran beyond nucleo-cytoplasmic transport, with potential implications in inter-cellular communication and cancers.

Capillary Rise: Validity of the Dynamic Contact Angle Models.

Science.gov (United States)

Wu, Pingkeng; Nikolov, Alex D; Wasan, Darsh T

2017-08-15

The classical Lucas-Washburn-Rideal (LWR) equation, using the equilibrium contact angle, predicts a faster capillary rise process than experiments in many cases. The major contributor to the faster prediction is believed to be the velocity dependent dynamic contact angle. In this work, we investigated the dynamic contact angle models for their ability to correct the dynamic contact angle effect in the capillary rise process. We conducted capillary rise experiments of various wetting liquids in borosilicate glass capillaries and compared the model predictions with our experimental data. The results show that the LWR equations modified by the molecular kinetic theory and hydrodynamic model provide good predictions on the capillary rise of all the testing liquids with fitting parameters, while the one modified by Joos' empirical equation works for specific liquids, such as silicone oils. The LWR equation modified by molecular self-layering model predicts well the capillary rise of carbon tetrachloride, octamethylcyclotetrasiloxane, and n-alkanes with the molecular diameter or measured solvation force data. The molecular self-layering model modified LWR equation also has good predictions on the capillary rise of silicone oils covering a wide range of bulk viscosities with the same key parameter W(0), which results from the molecular self-layering. The advantage of the molecular self-layering model over the other models reveals the importance of the layered molecularly thin wetting film ahead of the main meniscus in the energy dissipation associated with dynamic contact angle. The analysis of the capillary rise of silicone oils with a wide range of bulk viscosities provides new insights into the capillary dynamics of polymer melts.

Does social deprivation influence inter-group contact outcomes for pupils in Northern Ireland?

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Joanne Hughes

2015-02-01

Full Text Available The education system in Northern Ireland is characterized by division, with around 95% of the pupil population attending predominantly co-religionist schools. In a society that is transitioning from a thirty year conflict that has been framed by hostilities between the main Catholic and Protestant communities, reconciliation interventions in education have sought to promote the value of intergroup contact between pupils attending separate schools. Some qualitative research suggests that such initiatives are more likely to have positive outcomes for pupils from more middle class backgrounds than those from more disadvantaged communities and areas that experienced high levels of conflict related incidents and deaths during the pre-ceasefire years. Drawing on contact theory and empirical evidence from a large scale quantitative study, we seek to examine this theory. Using free school meals as a proxy for social class, our findings are consistent in finding that there is a differential impact of contact for those from less affluent backgrounds, and we conclude by arguing that this should be reflected in policy responses.

Molecular Formula and Molecular Weight - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

Lifescience Database Archive (English)

Full Text Available List Contact us NBDC NikkajiRDF Molecular Formula and Molecular Weight Data detail Data name Molecular Formula and Molecul...- Description of data contents This RDF data includes molecular formula and molecular weight of chemical sub...ikkajiRDF_MFMW.tar.gz File size: 404 MB Simple search URL - Data acquisition method The data was converted from data of molecul...ar formulas and molecular weights in Basic Information ( http://dbarchive.biosciencedbc.j... Policy | Contact Us Molecular Formula and Molecular Weight - NBDC NikkajiRDF | LSDB Archive ...

Contact Line Dynamics

Science.gov (United States)

Kreiss, Gunilla; Holmgren, Hanna; Kronbichler, Martin; Ge, Anthony; Brant, Luca

2017-11-01

The conventional no-slip boundary condition leads to a non-integrable stress singularity at a moving contact line. This makes numerical simulations of two-phase flow challenging, especially when capillarity of the contact point is essential for the dynamics of the flow. We will describe a modeling methodology, which is suitable for numerical simulations, and present results from numerical computations. The methodology is based on combining a relation between the apparent contact angle and the contact line velocity, with the similarity solution for Stokes flow at a planar interface. The relation between angle and velocity can be determined by theoretical arguments, or from simulations using a more detailed model. In our approach we have used results from phase field simulations in a small domain, but using a molecular dynamics model should also be possible. In both cases more physics is included and the stress singularity is removed.

Recovery of Pavlovian sign-tracking (autoshaping) following the discontinuation of inter-trial interval food in rats.

Science.gov (United States)

Kearns, David N; Weiss, Stanley J

2007-07-01

In pigeons, Pavlovian autoshaped keypecking produced by keylight-food pairings has been eliminated by introducing food during periods between CS presentations (i.e., during the inter-trial intervals). Keypecking eliminated in this manner reappears when the inter-trial USs are discontinued even though the CS is no longer paired with US. The present experiment investigated whether this recovery of responding produced by discontinuing unpaired inter-trial US presentations could be extended to another species, rats, within a Pavlovian sign-tracking paradigm. Rats were initially trained on a procedure where insertion of one retractable lever (CS(+)) was followed, response independently, with food, while insertion of another lever (CS(-)) was not paired with food. Rats quickly came to contact the CS(+) lever at high rates, but contacted the CS(-) lever infrequently. In the next phase, CS(+) was no longer followed by food. Explicitly unpaired food was presented only during the inter-trial intervals when both levers were absent. This treatment essentially eliminated the sign-tracking response. In the final phase, the unpaired inter-trial food presentations were discontinued while both CSs continued to be presented without food. This produced a significant recovery of the sign-tracking elicited by the CS(+) lever, extending the species generality of the Pavlovian resurgence phenomenon that has previously only been reported in pigeons, to rats.

Analysis of inter-country input-output table based on citation network: How to measure the competition and collaboration between industrial sectors on the global value chain

Science.gov (United States)

2017-01-01

The input-output table is comprehensive and detailed in describing the national economic system with complex economic relationships, which embodies information of supply and demand among industrial sectors. This paper aims to scale the degree of competition/collaboration on the global value chain from the perspective of econophysics. Global Industrial Strongest Relevant Network models were established by extracting the strongest and most immediate industrial relevance in the global economic system with inter-country input-output tables and then transformed into Global Industrial Resource Competition Network/Global Industrial Production Collaboration Network models embodying the competitive/collaborative relationships based on bibliographic coupling/co-citation approach. Three indicators well suited for these two kinds of weighted and non-directed networks with self-loops were introduced, including unit weight for competitive/collaborative power, disparity in the weight for competitive/collaborative amplitude and weighted clustering coefficient for competitive/collaborative intensity. Finally, these models and indicators were further applied to empirically analyze the function of sectors in the latest World Input-Output Database, to reveal inter-sector competitive/collaborative status during the economic globalization. PMID:28873432

Analysis of inter-country input-output table based on citation network: How to measure the competition and collaboration between industrial sectors on the global value chain.

Science.gov (United States)

Xing, Lizhi

2017-01-01

The input-output table is comprehensive and detailed in describing the national economic system with complex economic relationships, which embodies information of supply and demand among industrial sectors. This paper aims to scale the degree of competition/collaboration on the global value chain from the perspective of econophysics. Global Industrial Strongest Relevant Network models were established by extracting the strongest and most immediate industrial relevance in the global economic system with inter-country input-output tables and then transformed into Global Industrial Resource Competition Network/Global Industrial Production Collaboration Network models embodying the competitive/collaborative relationships based on bibliographic coupling/co-citation approach. Three indicators well suited for these two kinds of weighted and non-directed networks with self-loops were introduced, including unit weight for competitive/collaborative power, disparity in the weight for competitive/collaborative amplitude and weighted clustering coefficient for competitive/collaborative intensity. Finally, these models and indicators were further applied to empirically analyze the function of sectors in the latest World Input-Output Database, to reveal inter-sector competitive/collaborative status during the economic globalization.

Analysis of inter-country input-output table based on citation network: How to measure the competition and collaboration between industrial sectors on the global value chain.

Directory of Open Access Journals (Sweden)

Lizhi Xing

Full Text Available The input-output table is comprehensive and detailed in describing the national economic system with complex economic relationships, which embodies information of supply and demand among industrial sectors. This paper aims to scale the degree of competition/collaboration on the global value chain from the perspective of econophysics. Global Industrial Strongest Relevant Network models were established by extracting the strongest and most immediate industrial relevance in the global economic system with inter-country input-output tables and then transformed into Global Industrial Resource Competition Network/Global Industrial Production Collaboration Network models embodying the competitive/collaborative relationships based on bibliographic coupling/co-citation approach. Three indicators well suited for these two kinds of weighted and non-directed networks with self-loops were introduced, including unit weight for competitive/collaborative power, disparity in the weight for competitive/collaborative amplitude and weighted clustering coefficient for competitive/collaborative intensity. Finally, these models and indicators were further applied to empirically analyze the function of sectors in the latest World Input-Output Database, to reveal inter-sector competitive/collaborative status during the economic globalization.

Prognostic value and molecular correlates of a CT image-based quantitative pleural contact index in early stage NSCLC

Energy Technology Data Exchange (ETDEWEB)

Lee, Juheon; Cui, Yi; Li, Bailiang; Wu, Jia; Gensheimer, Michael F. [Stanford University School of Medicine, Department of Radiation Oncology, Stanford, CA (United States); Sun, Xiaoli [First Affiliated Hospital of Zhejiang University, Radiotherapy Department, Hangzhou, Zhejiang (China); Li, Dengwang [Stanford University School of Medicine, Department of Radiation Oncology, Stanford, CA (United States); Shandong Normal University, Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, Institute of Biomedical Sciences, School of Physics and Electronics, Jinan Shi (China); Loo, Billy W.; Li, Ruijiang [Stanford University School of Medicine, Department of Radiation Oncology, Stanford, CA (United States); Stanford University School of Medicine, Stanford Cancer Institute, Stanford, CA (United States); Diehn, Maximilian [Stanford University School of Medicine, Department of Radiation Oncology, Stanford, CA (United States); Stanford University School of Medicine, Stanford Cancer Institute, Stanford, CA (United States); Stanford University School of Medicine, Institute for Stem Cell Biology and Regenerative Medicine, Stanford, CA (United States)

2018-02-15

To evaluate the prognostic value and molecular basis of a CT-derived pleural contact index (PCI) in early stage non-small cell lung cancer (NSCLC). We retrospectively analysed seven NSCLC cohorts. A quantitative PCI was defined on CT as the length of tumour-pleura interface normalised by tumour diameter. We evaluated the prognostic value of PCI in a discovery cohort (n = 117) and tested in an external cohort (n = 88) of stage I NSCLC. Additionally, we identified the molecular correlates and built a gene expression-based surrogate of PCI using another cohort of 89 patients. To further evaluate the prognostic relevance, we used four datasets totalling 775 stage I patients with publically available gene expression data and linked survival information. At a cutoff of 0.8, PCI stratified patients for overall survival in both imaging cohorts (log-rank p = 0.0076, 0.0304). Extracellular matrix (ECM) remodelling was enriched among genes associated with PCI (p = 0.0003). The genomic surrogate of PCI remained an independent predictor of overall survival in the gene expression cohorts (hazard ratio: 1.46, p = 0.0007) adjusting for age, gender, and tumour stage. CT-derived pleural contact index is associated with ECM remodelling and may serve as a noninvasive prognostic marker in early stage NSCLC. (orig.)

On contact numbers in random rod packings

NARCIS (Netherlands)

Wouterse, A.; Luding, Stefan; Philipse, A.P.

2009-01-01

Random packings of non-spherical granular particles are simulated by combining mechanical contraction and molecular dynamics, to determine contact numbers as a function of density. Particle shapes are varied from spheres to thin rods. The observed contact numbers (and packing densities) agree well

Nanoscale roughness contact in a slider-disk interface.

Science.gov (United States)

Hua, Wei; Liu, Bo; Yu, Shengkai; Zhou, Weidong

2009-07-15

The nanoscale roughness contact between molecularly smooth surfaces of a slider-disk interface in a hard disk drive is analyzed, and the lubricant behavior at very high shear rate is presented. A new contact model is developed to study the nanoscale roughness contact behavior by classifying various forms of contact into slider-lubricant contact, slider-disk elastic contact and plastic contact. The contact pressure and the contact probabilities of the three types of contact are investigated. The new contact model is employed to explain and provide insight to an interesting experimental result found in a thermal protrusion slider. The protrusion budget for head surfing in the lubricant, which is the ideal state for contact recording, is also discussed.

Nanoscale roughness contact in a slider-disk interface

International Nuclear Information System (INIS)

Hua Wei; Liu Bo; Yu Shengkai; Zhou Weidong

2009-01-01

The nanoscale roughness contact between molecularly smooth surfaces of a slider-disk interface in a hard disk drive is analyzed, and the lubricant behavior at very high shear rate is presented. A new contact model is developed to study the nanoscale roughness contact behavior by classifying various forms of contact into slider-lubricant contact, slider-disk elastic contact and plastic contact. The contact pressure and the contact probabilities of the three types of contact are investigated. The new contact model is employed to explain and provide insight to an interesting experimental result found in a thermal protrusion slider. The protrusion budget for head surfing in the lubricant, which is the ideal state for contact recording, is also discussed.

Contact Patterns in a High School: A Comparison between Data Collected Using Wearable Sensors, Contact Diaries and Friendship Surveys.

Directory of Open Access Journals (Sweden)

Rossana Mastrandrea

-reported contacts and of friendships, and we investigate the correlations between the number of neighbors of individuals in the three networks. Overall, diaries and surveys tend to yield a correct picture of the global structural organization of the contact network, albeit with much less links, and give access to a sort of backbone of the contact network corresponding to the strongest links, i.e., the contacts of longest cumulative durations.

Contact Patterns in a High School: A Comparison between Data Collected Using Wearable Sensors, Contact Diaries and Friendship Surveys.

Science.gov (United States)

Mastrandrea, Rossana; Fournet, Julie; Barrat, Alain

2015-01-01

of friendships, and we investigate the correlations between the number of neighbors of individuals in the three networks. Overall, diaries and surveys tend to yield a correct picture of the global structural organization of the contact network, albeit with much less links, and give access to a sort of backbone of the contact network corresponding to the strongest links, i.e., the contacts of longest cumulative durations.

Energy level alignment and molecular conformation at rubrene/Ag interfaces: Impact of contact contaminations on the interfaces

Energy Technology Data Exchange (ETDEWEB)

Sinha, Sumona, E-mail: sumona.net.09@gmail.com [Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Wang, C.-H. [National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan (China); Mukherjee, M. [Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)

2017-07-01

Highlights: • Impact of contact contaminations on the energy level alignment and molecular conformation at rubrene/Ag interfaces. • Adventitious contamination layer was acted as a spacer layer between Ag substrate surface and rubrene molecular layer. • Hole injection barrier height and interface dipole at rubrene/Ag interfaces depend on the cleanliness of Ag substrate. • Molecular conformation as well as orientation controlled by the cleanliness of Ag surface. • Resulted different surface morphology of rubrene thin films on unclean and clean Ag substrate. - Abstract: This paper addresses the impact of electrode contaminations on the interfacial energy level alignment, the molecular conformation, orientation and surface morphology deposited organic film at organic semiconductor/noble metal interfaces by varying of film thickness from sub-monolayer to multilayer, which currently draws significant attention with regard to its application in organic electronics. The UHV clean Ag and unclean Ag were employed as substrate whereas rubrene was used as an organic semiconducting material. The photoelectron spectroscopy (XPS and UPS) was engaged to investigate the evolution of interfacial energetics; polarization dependent near edge x-ray absorption fine structure spectroscopy (NEXAFS) was employed to understand the molecular conformation as well as orientation whereas atomic force microscopy (AFM) was used to investigate the surface morphologies of the films. The adventitious contamination layer was acted as a spacer layer between clean Ag substrate surface and rubrene molecular layer. As a consequence, hole injection barrier height, interface dipole as well as molecular-conformation, molecular-orientation and surface morphology of rubrene thin films were found to depend on the cleanliness of Ag substrate. The results have important inferences about the understanding of the impact of substrate contamination on the energy level alignment, the molecular conformation

The Strongest Magnetic Field in Sunspots

Science.gov (United States)

Okamoto, J.; Sakurai, T.

2017-12-01

Sunspots are concentrations of magnetic fields on the solar surface. Generally, the strongest magnetic field in each sunspot is located in the dark umbra in most cases. A typical field strength in sunspots is around 3,000 G. On the other hand, some exceptions also have been found in complex sunspots with bright regions such as light bridges that separate opposite polarity umbrae, for instance with a strength of 4,300 G. However, the formation mechanism of such strong fields outside umbrae is still puzzling. Here we report an extremely strong magnetic field in a sunspot, which was located in a bright region sandwiched by two opposite-polarity umbrae. The strength is 6,250 G, which is the largest ever observed since the discovery of magnetic field on the Sun in 1908 by Hale. We obtained 31 scanned maps of the active region observed by Hinode/SOT/SP with a cadence of 3 hours over 5 days (February 1-6, 2014). Considering the spatial and temporal evolution of the vector magnetic field and the Doppler velocity in the bright region, we suggested that this strong field region was generated as a result of compression of one umbra pushed by the outward flow from the other umbra (Evershed flow), like the subduction of the Earth's crust in plate tectonics.

Strongest Tropical cyclones: 1980-2009: A 30-year collage of Hurricane Satellite (HURSAT) data

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — Strongest Tropical Cyclones: 1980-2009 poster - a 30-year collage of Hurricane Satellite (HURSAT) data. This poster depicts a series of 5 degree grids where within...

Medizinbibliotheken: inter:disziplinär – inter:national –inter:aktiv

Directory of Open Access Journals (Sweden)

Bauer, Bruno

2017-12-01

Full Text Available The focus of the current issue 3/2017 of GMS Medizin – Bibliothek – Information is the annual conference 2017 of the German Medical Libraries Association in Vienna. The motto of the conference was “Medical Libraries: inter:disciplinary – inter:national – inter:active”. The authors in this issue are Bruno Bauer (Austrian Transition to Open Access 2017–2020, Beata Górczynska (Development and structure of Polish veterinary school system and its libraries, Katharina Heldt, Henriette Senst & Jessica Riedel (Salon on the institute’s history: outstanding artifacts. 28.01.2016 to 15.12.2016, Jutta Matrisciano, Martina Semmler-Schmetz & Saskia Rohmer (Advice – From info snack to special menu: Solutions of the MedMA-Bib, Stefan Nortmann (The ‘Ersti-Café’ of the Medical Branch Library Münster, Sandra Rümmele (Toolbox: The new teaching library project of the Central Medical Library of the University Medical Center Hamburg-Eppendorf, Eva Seidlmayer & Christoph Poley (One Health – Transdisciplinarity at ZB MED and Heike Andermann (“Medical Libraries: inter:disciplinary – inter:national – inter:active”. Annual Meeting of the German Medical Library Association (AGMB, September 25 to 27, 2017 in Vienna. Furthermore this focus issue features articles from Stefan Grün & Christoph Poley (Statistical evaluation of semantic entities from metadata and full text on German Medical Science corpora and Iris Reimann (German MLA News; Competition of the German MLA Pioneer projects in medical libraries 2017: Introduction of the winners; Competition of the German MLA (AGMB Pioneer projects in medical libraries 2018 – Announcement.

Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations

International Nuclear Information System (INIS)

Barros de Oliveira, Alan; Fortini, Andrea; Buldyrev, Sergey V.; Srolovitz, David

2011-01-01

We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface. The results of such simulations suggest that contact behavior is highly variable. The goal of this study is to investigate the source and degree of this variability. We find that during compression, the behavior of the contact force displacement curves is reproducible, while during contact separation, the behavior is highly variable. Examination of the contact surfaces suggests that two separation mechanisms are in operation and give rise to this variability. One mechanism corresponds to the formation of a bridge between the two surfaces that plastically stretches as the surfaces are drawn apart and eventually separate in shear. This leads to a morphology after separation in which there are opposing asperities on the two surfaces. This plastic separation/bridge formation mechanism leads to a large work of separation. The other mechanism is a more brittle-like mode in which a crack propagates across the base of the asperity (slightly below the asperity/substrate junction) leading to most of the asperity on one surface or the other after separation and a slight depression facing this asperity on the opposing surface. This failure mode corresponds to a smaller work of separation. This failure mode corresponds to a smaller work of separation. Furthermore, contacts made from materials that exhibit predominantly brittle-like behavior will tend to require lower work of separation than those made from ductile-like contact materials.

(N-Benzyl-N-isopropyl-dithio-carbamato)chloridodiphenyl-tin(IV).

Science.gov (United States)

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R T

2010-08-11

The Sn(IV) atom in the title organotin dithio-carbamate, [Sn(C(6)H(5))(2)(C(11)H(14)NS(2))Cl], is penta-coordinated by an asymmetrically coordinating dithio-carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C(2)ClS(2) donor set defines a coordination geometry inter-mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra-molecular C-H⋯Cl and C-H⋯S contacts precludes the Cl and S atoms from forming significant inter-molecular contacts. The presence of C-H⋯π contacts leads to the formation of supra-molecular arrays that stack along the b axis.

Theoretical investigation on current-voltage characteristics in all-carbon molecular device with different contact geometries

International Nuclear Information System (INIS)

Ye Fuqiu; Fan Zhiqiang; He Jun; Peng Jun; Tang Liming

2012-01-01

Applying nonequilibrium Green's functions in combination with the first-principles density-functional theory, we investigate electronic transport properties of an all-carbon molecular device consisting of one phenalenyl molecule and two zigzag graphene nanoribbons. The results show that the electronic transport properties are strongly dependent on the contact geometry and device's currents can drop obviously when the connect sites change from second-nearest sites from the central atom of the molecule (S site) to third-nearest sites from the central atom of the molecule (T site). More importantly, the negative differential resistance behavior is only observed on the negative bias region when the molecule connects the graphene nanoribbons through two T sites.

On multiscale moving contact line theory.

Science.gov (United States)

Li, Shaofan; Fan, Houfu

2015-07-08

In this paper, a multiscale moving contact line (MMCL) theory is presented and employed to simulate liquid droplet spreading and capillary motion. The proposed MMCL theory combines a coarse-grained adhesive contact model with a fluid interface membrane theory, so that it can couple molecular scale adhesive interaction and surface tension with hydrodynamics of microscale flow. By doing so, the intermolecular force, the van der Waals or double layer force, separates and levitates the liquid droplet from the supporting solid substrate, which avoids the shear stress singularity caused by the no-slip condition in conventional hydrodynamics theory of moving contact line. Thus, the MMCL allows the difference of the surface energies and surface stresses to drive droplet spreading naturally. To validate the proposed MMCL theory, we have employed it to simulate droplet spreading over various elastic substrates. The numerical simulation results obtained by using MMCL are in good agreement with the molecular dynamics results reported in the literature.

Molecular dynamics simulation of subnanometric tool-workpiece contact on a force sensor-integrated fast tool servo for ultra-precision microcutting

International Nuclear Information System (INIS)

Cai, Yindi; Chen, Yuan-Liu; Shimizu, Yuki; Ito, So; Gao, Wei; Zhang, Liangchi

2016-01-01

Highlights: • Subnanometric contact between a diamond tool and a copper workpiece surface is investigated by MD simulation. • A multi-relaxation time technique is proposed to eliminate the influence of the atom vibrations. • The accuracy of the elastic-plastic transition contact depth estimation is improved by observing the residual defects. • The simulation results are beneficial for optimization of the next-generation microcutting instruments. - Abstract: This paper investigates the contact characteristics between a copper workpiece and a diamond tool in a force sensor-integrated fast tool servo (FS-FTS) for single point diamond microcutting and in-process measurement of ultra-precision surface forms of the workpiece. Molecular dynamics (MD) simulations are carried out to identify the subnanometric elastic-plastic transition contact depth, at which the plastic deformation in the workpiece is initiated. This critical depth can be used to optimize the FS-FTS as well as the cutting/measurement process. It is clarified that the vibrations of the copper atoms in the MD model have a great influence on the subnanometric MD simulation results. A multi-relaxation time method is then proposed to reduce the influence of the atom vibrations based on the fact that the dominant vibration component has a certain period determined by the size of the MD model. It is also identified that for a subnanometric contact depth, the position of the tool tip for the contact force to be zero during the retracting operation of the tool does not correspond to the final depth of the permanent contact impression on the workpiece surface. The accuracy for identification of the transition contact depth is then improved by observing the residual defects on the workpiece surface after the tool retracting.

[2,3,7,8,13,14,17,18-Octa-kis(ethyl-sulfan-yl)-5,10,15,20-porphyrazinato]zinc(II).

Science.gov (United States)

Akkurt, Mehmet; Coşkun, Naciye Yılmaz; Kılıçaslan, Fatma Aytan; Yalçın, Sabiha Manav; Büyükgüngör, Orhan; Gül, Ahmet

2010-07-24

In the title compound, [Zn(C(32)H(40)N(8)S(8))], the Zn(II) ion is coordinated by four N atoms in a slightly distorted square-planar environment. In addition, there is a Zn⋯S contact involving a symmetry-related S atom which, when considered, forms a pseudo-square-pyramidal coordination with respect to the Zn(II) ion. Three of the ethyl groups are disordered over two sites with occupancy ratios of 0.841 (10):0.159 (10), 0.802 (10):0.198 (10) and 0.457 (13):0.543 (13). Weak intra-molecular C-H⋯N and C-H⋯S inter-actions contribute to the stability of the mol-ecular conformation. Inter-molecular C-H⋯S contacts, weak C-H⋯π inter-actions and π-π stacking inter-actions [centroid-centriod distances = 3.832 (4) and 3.850 (5) Å] contribute to the stabilization of the crystal structure.

Residue contacts predicted by evolutionary covariance extend the application of ab initio molecular replacement to larger and more challenging protein folds

Directory of Open Access Journals (Sweden)

Felix Simkovic

2016-07-01

Full Text Available For many protein families, the deluge of new sequence information together with new statistical protocols now allow the accurate prediction of contacting residues from sequence information alone. This offers the possibility of more accurate ab initio (non-homology-based structure prediction. Such models can be used in structure solution by molecular replacement (MR where the target fold is novel or is only distantly related to known structures. Here, AMPLE, an MR pipeline that assembles search-model ensembles from ab initio structure predictions (`decoys', is employed to assess the value of contact-assisted ab initio models to the crystallographer. It is demonstrated that evolutionary covariance-derived residue–residue contact predictions improve the quality of ab initio models and, consequently, the success rate of MR using search models derived from them. For targets containing β-structure, decoy quality and MR performance were further improved by the use of a β-strand contact-filtering protocol. Such contact-guided decoys achieved 14 structure solutions from 21 attempted protein targets, compared with nine for simple Rosetta decoys. Previously encountered limitations were superseded in two key respects. Firstly, much larger targets of up to 221 residues in length were solved, which is far larger than the previously benchmarked threshold of 120 residues. Secondly, contact-guided decoys significantly improved success with β-sheet-rich proteins. Overall, the improved performance of contact-guided decoys suggests that MR is now applicable to a significantly wider range of protein targets than were previously tractable, and points to a direct benefit to structural biology from the recent remarkable advances in sequencing.

(N-Benzyl-N-isopropyl­dithio­carbamato)chloridodiphenyl­tin(IV)

Science.gov (United States)

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R. T.

2010-01-01

The SnIV atom in the title organotin dithio­carbamate, [Sn(C6H5)2(C11H14NS2)Cl], is penta-coordinated by an asymmetrically coordinating dithio­carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C2ClS2 donor set defines a coordination geometry inter­mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra­molecular C–H⋯Cl and C–H⋯S contacts precludes the Cl and S atoms from forming significant inter­molecular contacts. The presence of C–H⋯π contacts leads to the formation of supra­molecular arrays that stack along the b axis. PMID:21588504

Head-disk interface nanotribology for Tbit/inch2 recording densities: near-contact and contact recording

Science.gov (United States)

Vakis, Antonis I.; Polycarpou, Andreas A.

2010-06-01

In the effort to achieve Tbit/inch2 recording densities, thermal fly-height control (TFC) nanotechnology was developed to effectively reduce the clearance (which is of the order of a few nanometres) at the head-disk interface (HDI) of hard-disk drives. In this work, we present a model of the HDI that can predict the dynamic flying and nanotribological contacting behaviour, allowing for accurate predictions and characterization of the operating regime as a function of TFC actuation. A geometric model for TFC is presented and an improved definition of contact at the interface is developed in the presence of nanoscale topographical roughness and dynamic microwaviness. A new methodology is proposed for the calculation of the nominal area of contact, which affects both near- and at-contact behaviour, while the stiffening of the air bearing force with TFC actuation is also accounted for. Slider behaviour is analysed by quantifying the approach, jump-to-contact, lubricant and solid contact regimes of operation and identifying the critical and optimum TFC actuations. The feasibility of near-contact, light molecularly thin lubricant contact versus solid contact recording is explored under the effect of the interfacial forces and stresses present at the HDI. The clearance and the state of vibrations are analysed and design guidelines are proposed for improved performance.

Head-disk interface nanotribology for Tbit/inch2 recording densities: near-contact and contact recording

International Nuclear Information System (INIS)

Vakis, Antonis I; Polycarpou, Andreas A

2010-01-01

In the effort to achieve Tbit/inch 2 recording densities, thermal fly-height control (TFC) nanotechnology was developed to effectively reduce the clearance (which is of the order of a few nanometres) at the head-disk interface (HDI) of hard-disk drives. In this work, we present a model of the HDI that can predict the dynamic flying and nanotribological contacting behaviour, allowing for accurate predictions and characterization of the operating regime as a function of TFC actuation. A geometric model for TFC is presented and an improved definition of contact at the interface is developed in the presence of nanoscale topographical roughness and dynamic microwaviness. A new methodology is proposed for the calculation of the nominal area of contact, which affects both near- and at-contact behaviour, while the stiffening of the air bearing force with TFC actuation is also accounted for. Slider behaviour is analysed by quantifying the approach, jump-to-contact, lubricant and solid contact regimes of operation and identifying the critical and optimum TFC actuations. The feasibility of near-contact, light molecularly thin lubricant contact versus solid contact recording is explored under the effect of the interfacial forces and stresses present at the HDI. The clearance and the state of vibrations are analysed and design guidelines are proposed for improved performance.

Pitfall of the Strongest Cells in Static Random Access Memory Physical Unclonable Functions

Directory of Open Access Journals (Sweden)

Mingyang Gong

2018-06-01

Full Text Available Static Random Access Memory (SRAM Physical Unclonable Functions (PUFs are some of the most popular PUFs that provide a highly-secured solution for secret key storage. Given that PUF responses are noisy, the key reconstruction must use error correcting code (ECC to reduce the noise. Repetition code is widely used in resource constrained systems as it is concise and lightweight, however, research has shown that repetition codes can lead to information leakage. In this paper we found that the strongest cell distribution in a SRAM array may leak information of the responses of SRAM PUF when the repetition code is directly applied. Experimentally, on an ASIC platform with the HHGRACE 0.13 μm process, we recovered 8.3% of the measured response using the strongest cells revealed by the helper data, and we finally obtained a clone response 79% similar to weak response using the public helper data. We therefore propose Error Resistant Fuzzy Extractor (ERFE, a 4-bit error tolerant fuzzy extractor, that extracts the value of the sum of the responses as a unique key and reduces the failure rate to 1.8 × 10−8 with 256 bit entropy.

Inter-strand resistance measurements in the termination of the ITER SULTAN samples

International Nuclear Information System (INIS)

Cau, F; Bruzzone, P

2009-01-01

In cabled conductors a perfect uniformity of the current among the strands is hardly reached, due to the non-homogeneity of the contact resistance distribution between the strands and the copper of the electrical terminations. In the case of large current unbalance, the overloaded strands hit the critical surface at high field early, developing a current sharing voltage, which drives the redistribution of the current, mainly in the electrical terminations where the inter-strand resistance is lower than in the high field conductor. If the inter-strand resistance in the termination is low, the voltage levels are sufficiently low to allow an effective redistribution of the current to the less loaded strands. The inter-strand resistance of three different termination layouts of ITER short length samples is measured to make a database available which can be used to qualify the layout of the joints and their capability of redistributing the current among the strands.

Evaluation of the Contact Angle from Molecular Simulations.

Czech Academy of Sciences Publication Activity Database

Škvára, J.; Škvor, J.; Nezbeda, Ivo

2018-01-01

Roč. 44, č. 3 (2018), s. 190-199 ISSN 0892-7022 R&D Projects: GA ČR GA15-19542S Institutional support: RVO:67985858 Keywords : contact angle * argon droplet * surface molecules Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.254, year: 2016

Development of a computational technique to measure cartilage contact area.

Science.gov (United States)

Willing, Ryan; Lapner, Michael; Lalone, Emily A; King, Graham J W; Johnson, James A

2014-03-21

Computational measurement of joint contact distributions offers the benefit of non-invasive measurements of joint contact without the use of interpositional sensors or casting materials. This paper describes a technique for indirectly measuring joint contact based on overlapping of articular cartilage computer models derived from CT images and positioned using in vitro motion capture data. The accuracy of this technique when using the physiological nonuniform cartilage thickness distribution, or simplified uniform cartilage thickness distributions, is quantified through comparison with direct measurements of contact area made using a casting technique. The efficacy of using indirect contact measurement techniques for measuring the changes in contact area resulting from hemiarthroplasty at the elbow is also quantified. Using the physiological nonuniform cartilage thickness distribution reliably measured contact area (ICC=0.727), but not better than the assumed bone specific uniform cartilage thicknesses (ICC=0.673). When a contact pattern agreement score (s(agree)) was used to assess the accuracy of cartilage contact measurements made using physiological nonuniform or simplified uniform cartilage thickness distributions in terms of size, shape and location, their accuracies were not significantly different (p>0.05). The results of this study demonstrate that cartilage contact can be measured indirectly based on the overlapping of cartilage contact models. However, the results also suggest that in some situations, inter-bone distance measurement and an assumed cartilage thickness may suffice for predicting joint contact patterns. Copyright © 2014 Elsevier Ltd. All rights reserved.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-21

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

Predictors of future fasting and 2-h post-OGTT plasma glucose levels in middle-aged men and women-the Inter99 study

DEFF Research Database (Denmark)

Faerch, K; Vaag, A; Witte, D R

2009-01-01

PG levels. Among the anthropometric variables, large waist circumference was the strongest predictor of increased FPG levels in men, whereas high body mass index (BMI) was the strongest predictor of increased FPG levels in women. In both men and women, BMI and waist circumference were equally strong...... elevations of FPG levels were different from those predicting elevations of 2hPG levels in men and women. METHODS: We used baseline and 5-year follow-up data from middle-aged men and women with normal glucose tolerance (NGT) at baseline in the Danish population-based Inter99 study (n = 3164). Anthropometric...... and non-anthropometric baseline predictors of the 5-year FPG and 2hPG levels were estimated in linear regression models stratified by gender. RESULTS: In men, but not in women, smoking and family history of diabetes predicted increased FPG levels, whereas high physical activity predicted a decline in 2h...

The influence of muscle pennation angle and cross-sectional area on contact forces in the ankle joint.

Science.gov (United States)

Sopher, Ran S; Amis, Andrew A; Davies, D Ceri; Jeffers, Jonathan Rt

2017-01-01

Data about a muscle's fibre pennation angle and physiological cross-sectional area are used in musculoskeletal modelling to estimate muscle forces, which are used to calculate joint contact forces. For the leg, muscle architecture data are derived from studies that measured pennation angle at the muscle surface, but not deep within it. Musculoskeletal models developed to estimate joint contact loads have usually been based on the mean values of pennation angle and physiological cross-sectional area. Therefore, the first aim of this study was to investigate differences between superficial and deep pennation angles within each muscle acting over the ankle and predict how differences may influence muscle forces calculated in musculoskeletal modelling. The second aim was to investigate how inter-subject variability in physiological cross-sectional area and pennation angle affects calculated ankle contact forces. Eight cadaveric legs were dissected to excise the muscles acting over the ankle. The mean surface and deep pennation angles, fibre length and physiological cross-sectional area were measured. Cluster analysis was applied to group the muscles according to their architectural characteristics. A previously validated OpenSim model was used to estimate ankle muscle forces and contact loads using architecture data from all eight limbs. The mean surface pennation angle for soleus was significantly greater (54%) than the mean deep pennation angle. Cluster analysis revealed three groups of muscles with similar architecture and function: deep plantarflexors and peroneals, superficial plantarflexors and dorsiflexors. Peak ankle contact force was predicted to occur before toe-off, with magnitude greater than five times bodyweight. Inter-specimen variability in contact force was smallest at peak force. These findings will help improve the development of experimental and computational musculoskeletal models by providing data to estimate force based on both surface and deep

Inter- and intra-rater reliability of patellofemoral kinematic and contact area quantification by fast spin echo MRI and correlation with cartilage health by quantitative T1ρ MRI.

Science.gov (United States)

Lau, Brian C; Thuillier, Daniel U; Pedoia, Valentina; Chen, Ellison Y; Zhang, Zhihong; Feeley, Brian T; Souza, Richard B

2016-01-01

Patellar maltracking is a leading cause of patellofemoral pain syndrome (PFPS). The aim of this study was to determine the inter- and intra-rater reliability of a semi-automated program for magnetic resonance imaging (MRI) based patellofemoral kinematics. Sixteen subjects (10 with PFPS [mean age 32.3; SD 5.2; eight females] and six controls without PFPS 19 [mean age 28.6; SD 2.8; three females]) participated in the study. One set of T2-weighted, fat-saturated fast spin-echo (FSE) MRIs were acquired from each subject in full extension and 30° of knee flexion. MRI including axial T1ρ relaxation time mapping sequences was also performed on each knee. Following image acquisitions, regions of interest for kinematic MRI, and patellar and trochlear cartilage were segmented and quantified with in-house designed spline- based MATLAB semi-automated software. Intraclass Correlations Coefficients (ICC) of calculated kinematic parameters were good to excellent, ICC > 0.8 in patellar flexion, rotation, tilt, and translation (anterior -posterior, medial -lateral, and superior -inferior), and contact area translation. Only patellar tilt in the flexed position and motion from extended to flexed state was significantly different between PFPS and control patients (p=0.002 and p=0.006, respectively). No significant correlations were identified between patellofemoral kinematics and contact area with T1ρ relaxation times. A semi-automated, spline-based kinematic MRI technique for patellofemoral kinematic and contact area quantification is highly reproducible with the potential to help better understand the role of patellofemoral maltracking in PFPS and other knee disorders. Level IV. Published by Elsevier B.V.

Inter- and intra-rater reliability of patellofemoral kinematic and contact area quantification by fast spin echo MRI and correlation with cartilage health by quantitative T1ρ MRI☆

Science.gov (United States)

Lau, Brian C.; Thuillier, Daniel U.; Pedoia, Valentina; Chen, Ellison Y.; Zhang, Zhihong; Feeley, Brian T.; Souza, Richard B.

2016-01-01

Background Patellar maltracking is a leading cause of patellofemoral pain syndrome (PFPS). The aim of this study was to determine the inter- and intra-rater reliability of a semi-automated program for magnetic resonance imaging (MRI) based patellofemoral kinematics. Methods Sixteen subjects (10 with PFPS [mean age 32.3; SD 5.2; eight females] and six controls without PFPS 19 [mean age 28.6; SD 2.8; three females]) participated in the study. One set of T2-weighted, fat-saturated fast spin-echo (FSE) MRIs were acquired from each subject in full extension and 30° of knee flexion. MRI including axial T1ρ relaxation time mapping sequences was also performed on each knee. Following image acquisitions, regions of interest for kinematic MRI, and patellar and trochlear cartilage were segmented and quantified with in-house designed spline- based MATLAB semi-automated software. Results Intraclass Correlations Coefficients (ICC) of calculated kinematic parameters were good to excellent, ICC > 0.8 in patellar flexion, rotation, tilt, and translation (anterior -posterior, medial -lateral, and superior -inferior), and contact area translation. Only patellar tilt in the flexed position and motion from extended to flexed state was significantly different between PFPS and control patients (p = 0.002 and p = 0.006, respectively). No significant correlations were identified between patellofemoral kinematics and contact area with T1ρ relaxation times. Conclusions A semi-automated, spline-based kinematic MRI technique for patellofemoral kinematic and contact area quantification is highly reproducible with the potential to help better understand the role of patellofemoral maltracking in PFPS and other knee disorders. PMID:26746045

Inter-seasonal variability in baseflow recession rates: The role of aquifer antecedent storage in central California watersheds

Science.gov (United States)

Bart, Ryan; Hope, Allen

2014-11-01

Baseflow recession rates vary inter-seasonally in many watersheds. This variability is generally associated with changes in evapotranspiration; however, an additional and less studied control over inter-seasonal baseflow recession rates is the effect of aquifer antecedent storage. Understanding the role of aquifer antecedent storage on baseflow recession rates is crucial for Mediterranean-climate regions, where seasonal asynchronicity of precipitation and energy levels produces large inter-seasonal differences in aquifer storage. The primary objective of this study was to elucidate the relation between aquifer antecedent storage and baseflow recession rates in four central California watersheds using antecedent streamflow as a surrogate for watershed storage. In addition, a parsimonious storage-discharge model consisting of two nonlinear stores in parallel was developed as a heuristic tool for interpreting the empirical results and providing insight into how inter-seasonal changes in aquifer antecedent storage may affect baseflow recession rates. Antecedent streamflow cumulated from the beginning of the wateryear was found to be the strongest predictor of baseflow recession rates, indicating that inter-seasonal differences in aquifer storage are a key control on baseflow recession rates in California watersheds. Baseflow recession rates and antecedent streamflow exhibited a negative power-law relation, with baseflow recession rates decreasing by up to two orders of magnitude as antecedent streamflow levels increased. Inference based on the storage-discharge model indicated that the dominant source of recession flow shifted from small, rapid response aquifers at the beginning of the wet season to large, seasonal aquifers as the wet season progressed. Aquifer antecedent storage in California watersheds should be accounted for along with evapotranspiration when characterizing baseflow recession rates.

Fluctuation Solution Theory Properties from Molecular Simulation

DEFF Research Database (Denmark)

Abildskov, Jens; Wedberg, R.; O’Connell, John P.

2013-01-01

The thermodynamic properties obtained in the Fluctuation Solution Theory are based on spatial integrals of molecular TCFs between component pairs in the mixture. Molecular simulation, via either MD or MC calculations, can yield these correlation functions for model inter- and intramolecular...

INTER-PHASE CONTACTS IN BITUMEN-MINERAL SYSTEMS AND THEIR STRENGTHENING

Directory of Open Access Journals (Sweden)

Ya. N. Kovalev

2014-01-01

Full Text Available Presently bitumen-mineral materials (including asphalt-concrete comprise nearly 98 % for construction of expensive road pavement. Large resources of local minerals (quartz sand and industrial wastes in the form of used molding sand (foundry by-product are widely applied for reduction of their cost. Such approach is economically and ecologically reasonable but it requires its justification because an adhesion interaction in the bitumen-quartz substrate system (with SiO2 more than 95 % is rather poor in natural state and due to water action it is still more decreasing. In this connection an objective necessity arises to modify significantly technology of bitumen-mineral compositions for ensuring reliability of road pavements while using silicon components.All the ideas pertaining to strengthening of adhesion bonds in the “quartz mineral substrate - bitumen” system are traditionally of physical and chemical nature and they presuppose mainly usage of colloidal chemistry methods. The paper considers the matter on the basis of molecular kinetic theory of matter taking into account the fact that there is absence of generally accepted calculations for intermolecular interactions of components in the SiO2 - organic matrix material system.As a theoretical supposition the following well-known regulatory principle in physics is used: as every atom or molecular have its own electromagnetic field then action of external electromagnetic fields initiates their interaction that leads to excitement of electrons, deformations and rupture of chemical bonds. Literature analysis shows that the existing electric bonds between components of the SiO2 - organic matrix material system provide the possibility to apply various electro-physical methods having an effect on these components with the purpose to strengthen their adhesion interaction.The paper investigates matters for determination of bond energy during physical adsorption and adhesion in the SiO2 - organic

The Strength of the Strongest Ties in Collaborative Problem Solving

DEFF Research Database (Denmark)

de Montjoye, Yves-Alexandre; Stopczynski, Arkadiusz; Shmueli, Erez

2014-01-01

Complex problem solving in science, engineering, and business has become a highly collaborative endeavor. Teams of scientists or engineers collaborate on projects using their social networks to gather new ideas and feedback. Here we bridge the literature on team performance and information networks...... by studying teams' problem solving abilities as a function of both their within-team networks and their members' extended networks. We show that, while an assigned team's performance is strongly correlated with its networks of expressive and instrumental ties, only the strongest ties in both networks have...... an effect on performance. Both networks of strong ties explain more of the variance than other factors, such as measured or self-evaluated technical competencies, or the personalities of the team members. In fact, the inclusion of the network of strong ties renders these factors non...

Tribological coatings: contact mechanisms and selection

International Nuclear Information System (INIS)

Matthews, A; Franklin, S; Holmberg, K

2007-01-01

This paper, which forms part of a special issue of this journal marking a 25th year anniversary in tribology, aims to provide an appraisal of key issues in coating tribology over that period. Two main inter-related strands are emphasized. One is the continuing move down the length scale in terms of the fundamental understanding of tribological contacts. This has been particularly useful in aiding the development of new coatings by identifying their property requirements at different scale levels. A second strand relates to the ongoing imperative to be able to design and select coatings to meet practical friction and wear requirements. This selection problem requires a robust methodology, and one such is elaborated in the paper, which takes account of the requirements of different types of tribological contacts and uses a combination of theoretical and empirical information. Challenges still remain in this regard, and the paper seeks to provide a basis for further developments to improve coatings and to ensure their effective selection

Behavior of protruding lateral plane graphene sheets in liquid dodecane: molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Chen, Shenghui; Sun, Shuangqing, E-mail: sunshuangqing@upc.edu.cn; Li, Chunling [China University of Petroleum (East China), College of Science (China); Pittman, Charles U. [Mississippi State University, Department of Chemistry (United States); Lacy, Thomas E. [Mississippi State University, Department of Aerospace Engineering (United States); Hu, Songqing, E-mail: songqinghu@upc.edu.cn [China University of Petroleum (East China), College of Science (China); Gwaltney, Steven R. [Mississippi State University, Department of Chemistry (United States)

2016-11-15

Molecular dynamics simulations are used to investigate the behavior of two parallel graphene sheets fixed on one edge (lateral plane) in liquid dodecane. The interactions of these sheets and dodecane molecules are studied with different starting inter-sheet distances. The structure of the dodecane solvent is also analyzed. The results show that when the distance between the two graphene sheets is short (less than 6.8 Å), the sheets will expel the dodecane molecules between them and stack together. However, when the distance between two sheets is large (greater than 10.2 Å), the two sheets do not come together, and the dodecane molecules will form ordered layers in the interlayer spacing. The equilibrium distance between the graphene sheets can only take on specific discrete values (3.4, 7.8, and 12.1 Å), because only an integer number of dodecane layers forms between the two sheets. Once the graphene sheets are in contact, they remain in contact; the sheets do not separate to allow dodecane into the interlayer spacing.

Synthesis and studies on structural, optical and nonlinear optical properties of novel organic inter-molecular compounds: 4-chloro-3-nitroaniline-3-hydroxy benzaldehyde and urea-4-dimethylaminopyridine

Science.gov (United States)

Pandey, Priyanka; Rai, R. N.

2018-05-01

Two novel organic inter-molecular compounds (IMCs), (3-(4-chloro-3-nitrophenylimino) methyl) phenol) (CNMP) and urea ̶ 4-dimethylaminopyridine complex (UDMAP), have been synthesized by solid state reaction. These two IMCs were identified by phase diagram study of CNA-HB and U-DMAP systems. The single crystals of newly obtained IMCs were grown by slow solvent evaporation technique at room temperature. Both the IMCs were further studied for their thermal, spectral, single crystal XRD for their atomic packing in molecule, crystallinity, optical and nonlinear optical behaviour. In both the cases, melting point of inter-molecular compounds was found to be higher than that of their parent components, CNMP was found to be thermally stable up to 158 °C while UDMAP was stable up to 144 °C, which indicate their extra stability than their parents. The single crystal XRD studies confirmed that CNMP has crystallized in orthorhombic unit cell with non-centrosymmetric space group P212121 while UDMAP has crystallized in monoclinic unit cell with centrosymmetric space group C2/c. The absorption spectrum of CNMP was found to be in between the absorption of parents, while broadening of peak and red shift was observed in UDMAP as compared to the parents. Second order nonlinear optical property of CNMP and UDMAP was studied using Kurtz Perry powder technique and intense green light emission was observed with CNMP on excitation with 1064 nm of Nd:YAG laser while no emission was observed with UDMAP.

Assessment of the accuracy and reliability of the Topcon CT80 non-contact tonometer.

Science.gov (United States)

Ogbuehi, Kelechi C

2006-09-01

The reliability of non-contact tonometers has been reported extensively in the literature. This study was designed to assess reliability of the new Topcon CT80 non-contact tonometer in normotensive subjects, using the Goldmann tonometer as the standard. The accuracy of the Topcon CT 80 non-contact tonometer was assessed by comparing its IOP assessments with those of the Goldmann applanation tonometer, on 60 right eyes of young healthy subjects with normal intraocular pressures. Each subject's intraocular pressure was assessed with each technique on two separate occasions, one week apart. The reliability of each technique was determined by the assessment of its inter-session repeatability using the Bland-Altman method. The 95 per cent limits of agreement for the two methods were also determined. No statistically significant difference was found between the average intraocular pressures measured with the two techniques (p > 0.05). The inter-session repeatability indices for the two techniques did not differ significantly (p > 0.05). The mean difference in intraocular measurements between the two techniques was 0.2 +/- 1.5 mmHg (mean +/- SD) and the 95 per cent limits of agreement were -3.14 and +2.74 mmHg, with the non-contact tonometer returning higher readings than the Goldmann tonometer. In this sample of normotensive subjects, the Topcon CT80 non-contact tonometer proved to be accurate and as reliable as the Goldmann tonometer in the assessment of intraocular pressure. Thus, it can be used as an objective clinical method for the assessment of normal intraocular pressure.

Interfacial trap states in junctions of molecular semiconductors

International Nuclear Information System (INIS)

Schlettwein, D.; Oekermann, T.; Jaeger, N.; Armstrong, N.R.; Woehrle, D.

2002-01-01

Interfacial states that were established in contacts of molecular semiconductors with aqueous electrolytes or in contacts with another organic semiconductor as a solid film were analyzed by photoelectrochemical experiments and by photoelectron spectroscopy. A crucial role of such states was indicated in the interfacial charge transfer and recombination kinetics of light-induced charge carriers and also in the energetic alignment in the solid contacts. Unsubstituted zinc-phthalocyanine (PcZn) served as model compound. The role of chemical interactions in the establishment of these interfacial states was investigated by use of different reaction partners, i.e., different redox couples in the electrolyte contacts and molecular semiconductors of different ionization potential in the solid contacts. Implications of these results for the use of organic semiconductor thin films in devices of molecular electronics and of dye molecules in dye-sensitized solar cells were also discussed

Functional Molecular Junctions Derived from Double Self-Assembled Monolayers.

Science.gov (United States)

Seo, Sohyeon; Hwang, Eunhee; Cho, Yunhee; Lee, Junghyun; Lee, Hyoyoung

2017-09-25

Information processing using molecular junctions is becoming more important as devices are miniaturized to the nanoscale. Herein, we report functional molecular junctions derived from double self-assembled monolayers (SAMs) intercalated between soft graphene electrodes. Newly assembled molecular junctions are fabricated by placing a molecular SAM/(top) electrode on another molecular SAM/(bottom) electrode by using a contact-assembly technique. Double SAMs can provide tunneling conjugation across the van der Waals gap between the terminals of each monolayer and exhibit new electrical functions. Robust contact-assembled molecular junctions can act as platforms for the development of equivalent contact molecular junctions between top and bottom electrodes, which can be applied independently to different kinds of molecules to enhance either the structural complexity or the assembly properties of molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication of zero contact angle ultra-super hydrophilic surfaces.

Science.gov (United States)

Jothi Prakash, C G; Clement Raj, C; Prasanth, R

2017-06-15

Zero contact angle surfaces have been created with the combined effect of nanostructure and UV illumination. The contact angle of titanium surface has been optimized to 3.25°±1°. with nanotubular structures through electrochemical surface modification. The porosity and surface energy of tubular TiO 2 layer play critical role over the surface wettability and the hydrophilicity of the surface. The surface free energy has been enhanced from 23.72mJ/m 2 (bare titanium surface) to 87.11mJ/m 2 (nanotubular surface). Similar surface with TiO 2 nanoparticles coating shows superhydrophilicity with contact angle up to 5.63°±0.95°. This implies liquid imbibition and surface curvature play a crucial role in surface hydrophilicity. The contact angle has been further reduced to 0°±0.86° by illuminating the surface with UV radiation. Results shows that by tuning the nanotube morphology, highly porous surfaces can be fabricated to reduce contact angle and enhance wettability. This study provides an insight into the inter-relationship between surface structural factors and ultra-superhydrophilic surfaces which can help to optimize thermal hydraulic and self cleaning surfaces. Copyright © 2017. Published by Elsevier Inc.

Spin injection into a two-dimensional electron gas using inter-digital-ferromagnetic contacts

DEFF Research Database (Denmark)

Hu, C.M.; Nitta, J.; Jensen, Ane

2002-01-01

We present a model that describes the spin injection across a single interface with two electrodes. The spin-injection rate across a typical hybrid junction made of ferromagnet (FM) and a two-dimensional electron gas (2DEG) is found at the percentage level. We perforin spin-injection-detection ex......-injection-detection experiment on devices with two ferromagnetic contacts on a 2DEG confined in an InAs quantum well. A spin-injection rate of 4.5% is estimated from the measured magnetoresistance....

Correlates of postpartum depression in first time mothers without previous psychiatric contact.

Science.gov (United States)

Sylvén, S M; Thomopoulos, T P; Kollia, N; Jonsson, M; Skalkidou, A

2017-02-01

Postpartum depression (PPD) is a common disorder after childbirth. The strongest known predictors are a history of depression and/or a history of PPD. However, for a significant proportion of women, PPD constitutes their first depressive episode. This study aimed to gain further insight into the risk factors for PPD in first time mothers without previous psychiatric contact. Women delivering in Uppsala University Hospital, Sweden, from May 2006 to June 2007, were asked to participate and filled out questionnaires five days and six weeks postpartum, containing inter alia the Edinburgh Postnatal Depression Scale (EPDS). Univariate logistic regression models, as well as a path analysis, were performed to unveil the complex interplay between the study variables. Of the 653 participating primiparas, 10.3% and 6.4% reported depressive symptoms (EPDS≥12 points) five days and six weeks postpartum, respectively. In the path analysis, a positive association between anxiety proneness and depressive symptoms at five days and six weeks postpartum was identified. For depressive symptoms six weeks after delivery, additional risk factors were detected, namely depressive symptoms five days postpartum and subjective experience of problems with the baby. Caesarean section and assisted vaginal delivery were associated with fewer depressive symptoms at 6 six weeks postpartum. Identification of anxiety proneness, delivery mode and problems with the baby as risk factors for self-reported depressive symptoms postpartum in this group of primiparas can be important in helping health care professionals identify women at increased risk of affective disorders in the perinatal period, and provide a base for early intervention. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Optical spectroscopy and system–bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model

Energy Technology Data Exchange (ETDEWEB)

Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš, E-mail: mancal@karlov.mff.cuni.cz

2016-12-20

Highlights: • Standard Frenkel exciton model is extended to include inter-band coupling. • It is formally linked with configuration interaction method of quantum chemistry. • Spectral shifts due to inter-band coupling are found in molecular aggregates. • Effects of peak amplitude redistribution in two-dimensional spectra are found. - Abstract: Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system–bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.

The Strength of the Strongest Ties in Collaborative Problem Solving

Science.gov (United States)

de Montjoye, Yves-Alexandre; Stopczynski, Arkadiusz; Shmueli, Erez; Pentland, Alex; Lehmann, Sune

2014-06-01

Complex problem solving in science, engineering, and business has become a highly collaborative endeavor. Teams of scientists or engineers collaborate on projects using their social networks to gather new ideas and feedback. Here we bridge the literature on team performance and information networks by studying teams' problem solving abilities as a function of both their within-team networks and their members' extended networks. We show that, while an assigned team's performance is strongly correlated with its networks of expressive and instrumental ties, only the strongest ties in both networks have an effect on performance. Both networks of strong ties explain more of the variance than other factors, such as measured or self-evaluated technical competencies, or the personalities of the team members. In fact, the inclusion of the network of strong ties renders these factors non-significant in the statistical analysis. Our results have consequences for the organization of teams of scientists, engineers, and other knowledge workers tackling today's most complex problems.

Dynamic contact angle of water-based titanium oxide nanofluid

Science.gov (United States)

2013-01-01

This paper presents an investigation into spreading dynamics and dynamic contact angle of TiO2-deionized water nanofluids. Two mechanisms of energy dissipation, (1) contact line friction and (2) wedge film viscosity, govern the dynamics of contact line motion. The primary stage of spreading has the contact line friction as the dominant dissipative mechanism. At the secondary stage of spreading, the wedge film viscosity is the dominant dissipative mechanism. A theoretical model based on combination of molecular kinetic theory and hydrodynamic theory which incorporates non-Newtonian viscosity of solutions is used. The model agreement with experimental data is reasonable. Complex interparticle interactions, local pinning of the contact line, and variations in solid–liquid interfacial tension are attributed to errors. PMID:23759071

Contact- and distance-based principal component analysis of protein dynamics

Energy Technology Data Exchange (ETDEWEB)

Ernst, Matthias; Sittel, Florian; Stock, Gerhard, E-mail: stock@physik.uni-freiburg.de [Biomolecular Dynamics, Institute of Physics, Albert Ludwigs University, 79104 Freiburg (Germany)

2015-12-28

To interpret molecular dynamics simulations of complex systems, systematic dimensionality reduction methods such as principal component analysis (PCA) represent a well-established and popular approach. Apart from Cartesian coordinates, internal coordinates, e.g., backbone dihedral angles or various kinds of distances, may be used as input data in a PCA. Adopting two well-known model problems, folding of villin headpiece and the functional dynamics of BPTI, a systematic study of PCA using distance-based measures is presented which employs distances between C{sub α}-atoms as well as distances between inter-residue contacts including side chains. While this approach seems prohibitive for larger systems due to the quadratic scaling of the number of distances with the size of the molecule, it is shown that it is sufficient (and sometimes even better) to include only relatively few selected distances in the analysis. The quality of the PCA is assessed by considering the resolution of the resulting free energy landscape (to identify metastable conformational states and barriers) and the decay behavior of the corresponding autocorrelation functions (to test the time scale separation of the PCA). By comparing results obtained with distance-based, dihedral angle, and Cartesian coordinates, the study shows that the choice of input variables may drastically influence the outcome of a PCA.

Effect of contact angle and contact angle hysteresis on the floatability of spheres at the air-water interface.

Science.gov (United States)

Feng, Dong-Xia; Nguyen, Anh V

2017-10-01

The floatability of solid particles on the water surface governs many natural phenomena and industrial processes including film flotation and froth flotation separation of coal and valuable minerals. For many years, the contact angle (CA) has been postulated as the key factor in determining the particle floatability. Indeed, the maximum force (tenacity) supporting the flotation of fine spheres was conjectured to occur when the apical angle of the contact circle is equal to the contact angle. In this paper, the model predictions are reviewed and compared with experimental results. It is shown that CA can be affected by many physical and chemical factors such as surface roughness and chemical heterogeneity and can have a range of values known as the CA hysteresis. This multiple-valued CA invalidates the available theories on the floatability of spheres. Even the intuitive replacement of CA by the advancing (maximum) CA in the classical theories can be wrong. A few new examples are also reviewed and analyzed to demonstrate the significance of CA variation in controlling the particle floatability. They include the pinning of the contact line at the sharp edge, known as the Gibbs inequality condition, and the nearby interaction among floating particles, known as lateral inter-particle interaction. It is concluded that our quantitative understanding of the floatability of real particles being irregular and heterogeneous both morphologically and chemically is still far from being satisfactory. Copyright © 2017 Elsevier B.V. All rights reserved.

Contact angles on stretched solids

Science.gov (United States)

Mensink, Liz; Snoeijer, Jacco

2017-11-01

The surface energy of solid interfaces plays a central role in wetting, as they dictate the liquid contact angle. Yet, it has been challenging to measure the solid surface energies independently, without making use of Young's law. Here we present Molecular Dynamics (MD) simulations by which we measure the surface properties for all interfaces, including the solids. We observe change in contact angles upon stretching the solid substrates, showing that the surface energy is actually strain dependent. This is clear evidence of the so-called Shuttleworth effect, making it necessary to distinguish surface energy from surface tension. We discuss how this effect gives rise to a new class of elasto-capillary phenomena. ERC Consolidator Grant No. 616918.

Block Copolymer Adhesion Measured by Contact Mechanics Methods

Science.gov (United States)

Falsafi, A.; Bates, S.; Tirrell, M.; Pocius, A. V.

1997-03-01

Adhesion measurements for a series of polyolefin diblocks and triblocks are presented. These materials have poly(ethylene-propylene) or poly(ethyl-ethylene) rubbery block, and semicrystalline polyethylene block as physical crosslinker. The experiments consist of compression and decompression profiles of contact area between the samples as a function of normal load, analyzed by the JKR Theory. The samples are prepared either by formation of caps from the bulk material in melting and subsequent cooling, and/or coating them in thin films on surface modified elastic foundations of polydimethylsiloxane caps. The latter minimizes the viscoelastic losses which are dominant in the bulk of material. The effect of molecular architecture and microstructure on adhesion energy and dynamics of separation, obtained from decompression experiments, is discussed in view of their influence on molecular arrangements at the contacting surfaces.

InAlN high electron mobility transistor Ti/Al/Ni/Au Ohmic contact optimisation assisted by in-situ high temperature transmission electron microscopy

International Nuclear Information System (INIS)

Smith, M. D.; Parbrook, P. J.; O'Mahony, D.; Conroy, M.; Schmidt, M.

2015-01-01

This paper correlates the micro-structural and electrical characteristics associated with annealing of metallic multi-layers typically used in the formation of Ohmic contacts to InAlN high electron mobility transistors. The multi-layers comprised Ti/Al/Ni/Au and were annealed via rapid thermal processing at temperatures up to 925 °C with electrical current-voltage analysis establishing the onset of Ohmic (linear IV) behaviour at 750–800 °C. In-situ temperature dependent transmission electron microscopy established that metallic diffusion and inter-mixing were initiated near a temperature of 500 °C. Around 800 °C, inter-diffusion of the metal and semiconductor (nitride) was observed, correlating with the onset of Ohmic electrical behaviour. The sheet resistance associated with the InAlN/AlN/GaN interface is highly sensitive to the anneal temperature, with the range depending on the Ti layer thickness. The relationship between contact resistivity and measurement temperature follow that predicted by thermionic field emission for contacts annealed below 850 °C, but deviated above this due to excessive metal-semiconductor inter-diffusion

Intra-molecular selectivity of muonium towards chlorinated aromatic compounds

International Nuclear Information System (INIS)

Venkateswaran, K.; Stadlbauer, J.M.; Laing, M.E.; Klugkist, J.; Chong, D.P.; Porter, G.B.; Walker, D.C.

1994-01-01

Muon resonance studies show that muonium atoms (Mu) in ethanol add selectively to certain C-sites of aromatic compounds containing -Cl and -OH substituents. The sites chosen seem to be those carrying the lowest electron density. This helps to characterize Mu as a nucleophile in addition reactions and, in this respect, Mu differs from ordinary H-atoms. The study shows no apparent inter-molecular selectivity between a pair of aromatic solutes in an equimolar mixture, but strong intra-molecular selectivity in an ether composed of those two aromatic rings. This difference between intra- and inter-molecular selectivity is interpreted as kinetic in origin - arising from the 'caging effect' of the solvent and peculiar to reactions close to the diffusion-controlled limit. (orig.)

Contact angles on a soft solid: from Young's law to Neumann's law.

Science.gov (United States)

Marchand, Antonin; Das, Siddhartha; Snoeijer, Jacco H; Andreotti, Bruno

2012-12-07

The contact angle that a liquid drop makes on a soft substrate does not obey the classical Young's relation, since the solid is deformed elastically by the action of the capillary forces. The finite elasticity of the solid also renders the contact angles differently from those predicted by Neumann's law, which applies when the drop is floating on another liquid. Here, we derive an elastocapillary model for contact angles on a soft solid by coupling a mean-field model for the molecular interactions to elasticity. We demonstrate that the limit of a vanishing elastic modulus yields Neumann's law or a variation thereof, depending on the force transmission in the solid surface layer. The change in contact angle from the rigid limit to the soft limit appears when the length scale defined by the ratio of surface tension to elastic modulus γ/E reaches the range of molecular interactions.

Ouabain modulates cell contacts as well as functions that depend on cell adhesion.

Science.gov (United States)

Larre, Isabel; Contreras, Ruben G; Cereijido, Marcelino

2011-01-01

Ouabain, a toxic of vegetal origin used for centuries to treat heart failure, has recently been demonstrated to have an endogenous counterpart, most probably ouabain itself, which behaves as a hormone. Therefore, the challenge now is to discover the physiological role of hormone ouabain. We have recently shown that it modulates cell contacts such as gap junctions, which communicate neighboring cells, as well as tight junctions (TJs), which are one of the two differentiated features of epithelial cells, the other being apical/basolateral polarity. The importance of cell contacts can be hardly overestimated, since the most complex object in the universe, the brain, assembles itself depending on what cells contacts what other(s) how, when, and how is the molecular composition and special arrangement of the contacts involved. In the present chapter, we detail the protocols used to demonstrate the effect of ouabain on the molecular structure and functional properties of one of those cell-cell contacts: the TJ.

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.

Directory of Open Access Journals (Sweden)

Lipi Thukral

2011-09-01

Full Text Available Small globular proteins and peptides commonly exhibit two-state folding kinetics in which the rate limiting step of folding is the surmounting of a single free energy barrier at the transition state (TS separating the folded and the unfolded states. An intriguing question is whether the polypeptide chain reaches, and leaves, the TS by completely random fluctuations, or whether there is a directed, stepwise process. Here, the folding TS of a 15-residue β-hairpin peptide, Peptide 1, is characterized using independent 2.5 μs-long unbiased atomistic molecular dynamics (MD simulations (a total of 15 μs. The trajectories were started from fully unfolded structures. Multiple (spontaneous folding events to the NMR-derived conformation are observed, allowing both structural and dynamical characterization of the folding TS. A common loop-like topology is observed in all the TS structures with native end-to-end and turn contacts, while the central segments of the strands are not in contact. Non-native sidechain contacts are present in the TS between the only tryptophan (W11 and the turn region (P7-G9. Prior to the TS the turn is found to be already locked by the W11 sidechain, while the ends are apart. Once the ends have also come into contact, the TS is reached. Finally, along the reactive folding paths the cooperative loss of the W11 non-native contacts and the formation of the central inter-strand native contacts lead to the peptide rapidly proceeding from the TS to the native state. The present results indicate a directed stepwise process to folding the peptide.

Improving the Accuracy of Laplacian Estimation with Novel Variable Inter-Ring Distances Concentric Ring Electrodes

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Oleksandr Makeyev

2016-06-01

Full Text Available Noninvasive concentric ring electrodes are a promising alternative to conventional disc electrodes. Currently, the superiority of tripolar concentric ring electrodes over disc electrodes, in particular, in accuracy of Laplacian estimation, has been demonstrated in a range of applications. In our recent work, we have shown that accuracy of Laplacian estimation can be improved with multipolar concentric ring electrodes using a general approach to estimation of the Laplacian for an (n + 1-polar electrode with n rings using the (4n + 1-point method for n ≥ 2. This paper takes the next step toward further improving the Laplacian estimate by proposing novel variable inter-ring distances concentric ring electrodes. Derived using a modified (4n + 1-point method, linearly increasing and decreasing inter-ring distances tripolar (n = 2 and quadripolar (n = 3 electrode configurations are compared to their constant inter-ring distances counterparts. Finite element method modeling and analytic results are consistent and suggest that increasing inter-ring distances electrode configurations may decrease the truncation error resulting in more accurate Laplacian estimates compared to respective constant inter-ring distances configurations. For currently used tripolar electrode configuration, the truncation error may be decreased more than two-fold, while for the quadripolar configuration more than a six-fold decrease is expected.

Improving the Accuracy of Laplacian Estimation with Novel Variable Inter-Ring Distances Concentric Ring Electrodes

Science.gov (United States)

Makeyev, Oleksandr; Besio, Walter G.

2016-01-01

Noninvasive concentric ring electrodes are a promising alternative to conventional disc electrodes. Currently, the superiority of tripolar concentric ring electrodes over disc electrodes, in particular, in accuracy of Laplacian estimation, has been demonstrated in a range of applications. In our recent work, we have shown that accuracy of Laplacian estimation can be improved with multipolar concentric ring electrodes using a general approach to estimation of the Laplacian for an (n + 1)-polar electrode with n rings using the (4n + 1)-point method for n ≥ 2. This paper takes the next step toward further improving the Laplacian estimate by proposing novel variable inter-ring distances concentric ring electrodes. Derived using a modified (4n + 1)-point method, linearly increasing and decreasing inter-ring distances tripolar (n = 2) and quadripolar (n = 3) electrode configurations are compared to their constant inter-ring distances counterparts. Finite element method modeling and analytic results are consistent and suggest that increasing inter-ring distances electrode configurations may decrease the truncation error resulting in more accurate Laplacian estimates compared to respective constant inter-ring distances configurations. For currently used tripolar electrode configuration, the truncation error may be decreased more than two-fold, while for the quadripolar configuration more than a six-fold decrease is expected. PMID:27294933

Optimal definition of inter-residual contact in globular proteins based on pairwise interaction energy calculations, its robustness, and applications.

Science.gov (United States)

Fačkovec, Boris; Vondrášek, Jiří

2012-10-25

Although a contact is an essential measurement for the topology as well as strength of non-covalent interactions in biomolecules and their complexes, there is no general agreement in the definition of this feature. Most of the definitions work with simple geometric criteria which do not fully reflect the energy content or ability of the biomolecular building blocks to arrange their environment. We offer a reasonable solution to this problem by distinguishing between "productive" and "non-productive" contacts based on their interaction energy strength and properties. We have proposed a method which converts the protein topology into a contact map that represents interactions with statistically significant high interaction energies. We do not prove that these contacts are exclusively stabilizing, but they represent a gateway to thermodynamically important rather than geometry-based contacts. The process is based on protein fragmentation and calculation of interaction energies using the OPLS force field and relies on pairwise additivity of amino acid interactions. Our approach integrates the treatment of different types of interactions, avoiding the problems resulting from different contributions to the overall stability and the different effect of the environment. The first applications on a set of homologous proteins have shown the usefulness of this classification for a sound estimate of protein stability.

ON POTENTIAL REPRESENTATIONS OF THE DISTRIBUTION LAW OF RARE STRONGEST EARTHQUAKES

Directory of Open Access Journals (Sweden)

M. V. Rodkin

2014-01-01

Full Text Available Assessment of long-term seismic hazard is critically dependent on the behavior of tail of the distribution function of rare strongest earthquakes. Analyses of empirical data cannot however yield the credible solution of this problem because the instrumental catalogs of earthquake are available only for a rather short time intervals, and the uncertainty in estimations of magnitude of paleoearthquakes is high. From the available data, it was possible only to propose a number of alternative models characterizing the distribution of rare strongest earthquakes. There are the following models: the model based on theGuttenberg – Richter law suggested to be valid until a maximum possible seismic event (Мmах, models of 'bend down' of earthquake recurrence curve, and the characteristic earthquakes model. We discuss these models from the general physical concepts supported by the theory of extreme values (with reference to the generalized extreme value (GEV distribution and the generalized Pareto distribution (GPD and the multiplicative cascade model of seismic regime. In terms of the multiplicative cascade model, seismic regime is treated as a large number of episodes of avalanche-type relaxation of metastable states which take place in a set of metastable sub-systems.The model of magnitude-unlimited continuation of the Guttenberg – Richter law is invalid from the physical point of view because it corresponds to an infinite mean value of seismic energy and infinite capacity of the process generating seismicity. A model of an abrupt cut of this law by a maximum possible event, Мmах is not fully logical either.A model with the 'bend-down' of earthquake recurrence curve can ensure both continuity of the distribution law and finiteness of seismic energy value. Results of studies with the use of the theory of extreme values provide a convincing support to the model of 'bend-down' of earthquakes’ recurrence curve. Moreover they testify also that the

Analyzing the Molecular Kinetics of Water Spreading on Hydrophobic Surfaces via Molecular Dynamics Simulation.

Science.gov (United States)

Zhao, Lei; Cheng, Jiangtao

2017-09-07

In this paper, we report molecular kinetic analyses of water spreading on hydrophobic surfaces via molecular dynamics simulation. The hydrophobic surfaces are composed of amorphous polytetrafluoroethylene (PTFE) with a static contact angle of ~112.4° for water. On the basis of the molecular kinetic theory (MKT), the influences of both viscous damping and solid-liquid retarding were analyzed in evaluating contact line friction, which characterizes the frictional force on the contact line. The unit displacement length on PTFE was estimated to be ~0.621 nm and is ~4 times as long as the bond length of C-C backbone. The static friction coefficient was found to be ~[Formula: see text] Pa·s, which is on the same order of magnitude as the dynamic viscosity of water, and increases with the droplet size. A nondimensional number defined by the ratio of the standard deviation of wetting velocity to the characteristic wetting velocity was put forward to signify the strength of the inherent contact line fluctuation and unveil the mechanism of enhanced energy dissipation in nanoscale, whereas such effect would become insignificant in macroscale. Moreover, regarding a liquid droplet on hydrophobic or superhydrophobic surfaces, an approximate solution to the base radius development was derived by an asymptotic expansion approach.

Inter-observer and inter-examination variability of manual vertebral bone attenuation measurements on computed tomography

International Nuclear Information System (INIS)

Pompe, Esther; Lammers, Jan-Willem J.; Jong, Pim A. de; Jong, Werner U. de; Takx, Richard A.P.; Eikendal, Anouk L.M.; Willemink, Martin J.; Mohamed Hoesein, Firdaus A.A.; Oudkerk, Matthijs; Budde, Ricardo P.J.

2016-01-01

To determine inter-observer and inter-examination variability of manual attenuation measurements of the vertebrae in low-dose unenhanced chest computed tomography (CT). Three hundred and sixty-seven lung cancer screening trial participants who underwent baseline and repeat unenhanced low-dose CT after 3 months because of an indeterminate lung nodule were included. The CT attenuation value of the first lumbar vertebrae (L1) was measured in all CTs by one observer to obtain inter-examination reliability. Six observers performed measurements in 100 randomly selected CTs to determine agreement with limits of agreement and Bland-Altman plots and reliability with intraclass correlation coefficients (ICCs). Reclassification analyses were performed using a threshold of 110 HU to define osteoporosis. Inter-examination reliability was excellent with an ICC of 0.92 (p < 0.001). Inter-examination limits of agreement ranged from -26 to 28 HU with a mean difference of 1 ± 14 HU. Inter-observer reliability ICCs ranged from 0.70 to 0.91. Inter-examination variability led to 11.2 % reclassification of participants and inter-observer variability led to 22.1 % reclassification. Vertebral attenuation values can be manually quantified with good to excellent inter-examination and inter-observer reliability on unenhanced low-dose chest CT. This information is valuable for early detection of osteoporosis on low-dose chest CT. (orig.)

Quantifying age-related rates of social contact using diaries in a rural coastal population of Kenya.

Directory of Open Access Journals (Sweden)

Moses Chapa Kiti

Full Text Available Improved understanding and quantification of social contact patterns that govern the transmission dynamics of respiratory viral infections has utility in the design of preventative and control measures such as vaccination and social distancing. The objective of this study was to quantify an age-specific matrix of contact rates for a predominantly rural low-income population that would support transmission dynamic modeling of respiratory viruses.From the population register of the Kilifi Health and Demographic Surveillance System, coastal Kenya, 150 individuals per age group (50 years exhibited the highest inter-generational contacts. Rural contact rates were higher than semiurban (18.8 vs 15.6, p = 0.002, with rural primary school students having twice as many assortative contacts as their semiurban peers.This is the first age-specific contact matrix to be defined for tropical Sub-Saharan Africa and has utility in age-structured models to assess the potential impact of interventions for directly transmitted respiratory infections.

Establishing an upper bound on contact resistivity of ohmic contacts to n-GaN nanowires

International Nuclear Information System (INIS)

Blanchard, Paul; Bertness, Kris A; Harvey, Todd; Sanford, Norman

2014-01-01

Contact resistivity ρ c is an important figure of merit in evaluating and improving the performance of electronic and optoelectronic devices. Due to the small size, unique morphology, and uncertain transport properties of semiconductor nanowires (NWs), measuring ρ c of contacts to NWs can be particularly challenging. In this work, Si-doped n-GaN NWs were grown by molecular beam epitaxy. Four-contact structures with 20 nm Ti/200 nm Al contacts were fabricated on individual NWs by photolithography, and the contacts were annealed to achieve ohmic behavior. Two-point resistances R 23  and four-point collinear resistances R 23collinear  were measured between the middle two contacts on each NW. These resistances were then modeled by taking into account the non-uniform distribution of current flow along the length of each contact. Contrary to the assumption that the resistance difference R 23 −R 23collinear  is equal to the total contact resistance R c , the distributed-current-flow contact model shows that R 23 −R 23collinear  ≪ R c when ρ c is sufficiently small. Indeed, the measured R 23 −R 23collinear  was so small in these devices that it was within the measurement uncertainty, meaning that it was not possible to directly calculate ρ c from these data. However, it was possible to calculate an upper bound on ρ c for each device based on the largest possible value of R 23 −R 23collinear . In addition, we took into account the large uncertainties in the NW transport properties by numerically maximizing ρ c with respect to the uncertainty range of each measured and assumed parameter in the contact model. The resulting upper limits on ρ c ranged from 4.2 × 10 −6  to 7.6 × 10 −6  Ω cm 2 , indicating that 20 nm Ti/200 nm Al is a good choice of ohmic contact for moderately-doped n-GaN NWs. The measurement and numerical analysis demonstrated here offer a general approach to modeling ohmic contact resistivity via NW four

Tracing the Inter-Hemispheric Coupling During Polar Summer Periods of 2002-2010 Using TIMED/SABER Measurements

Science.gov (United States)

Goldberg, Richard; Feoflow, Artem; Pesnell, Dean; Kutepov, Alexander

2010-01-01

It has been found that for more than one polar summer season between 2002-2010, the northern polar mesospheric region near and above the mesospheric maximum was warmer than normal. The strongest warming effect of this type was observed to occur during northern summer 2002. Theoretical studies have implied that these "anomalies" were preceded by unusual dynamical processes occurring in the southern hemisphere. We have analyzed temperature distributions measured by the SABER limb scanning infrared radiometer aboard the NASA TIMED satellite between 2002-2010 at altitudes from 15 to 110 km and for latitudes between 83 deg. S to 83 deg. N. We describe the approach to trace the inter-hemispheric temperature correlatoins and to identify the global features that were unique for the "anomalous" northern polar summers.

Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

DEFF Research Database (Denmark)

Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel

1998-01-01

We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated......, but vacancies can be permanently present. The transition states and energies for slip mechanisms have been determined using the nudged elastic band method, and we find a size-dependent crossover from a dislocation-mediated slip to a homogeneous slip when the contact diameter becomes less than a few nm. We show...

The contact activation proteins: a structure/function overview

NARCIS (Netherlands)

Meijers, J. C.; McMullen, B. A.; Bouma, B. N.

1992-01-01

In recent years, extensive knowledge has been obtained on the structure/function relationships of blood coagulation proteins. In this overview, we present recent developments on the structure/function relationships of the contact activation proteins: factor XII, high molecular weight kininogen,

Adhesive contact: from atomistic model to continuum model

International Nuclear Information System (INIS)

Fan Kang-Qi; Jia Jian-Yuan; Zhu Ying-Min; Zhang Xiu-Yan

2011-01-01

Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a self-consistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve. (atomic and molecular physics)

Correction of gene expression data: Performance-dependency on inter-replicate and inter-treatment biases.

Science.gov (United States)

Darbani, Behrooz; Stewart, C Neal; Noeparvar, Shahin; Borg, Søren

2014-10-20

This report investigates for the first time the potential inter-treatment bias source of cell number for gene expression studies. Cell-number bias can affect gene expression analysis when comparing samples with unequal total cellular RNA content or with different RNA extraction efficiencies. For maximal reliability of analysis, therefore, comparisons should be performed at the cellular level. This could be accomplished using an appropriate correction method that can detect and remove the inter-treatment bias for cell-number. Based on inter-treatment variations of reference genes, we introduce an analytical approach to examine the suitability of correction methods by considering the inter-treatment bias as well as the inter-replicate variance, which allows use of the best correction method with minimum residual bias. Analyses of RNA sequencing and microarray data showed that the efficiencies of correction methods are influenced by the inter-treatment bias as well as the inter-replicate variance. Therefore, we recommend inspecting both of the bias sources in order to apply the most efficient correction method. As an alternative correction strategy, sequential application of different correction approaches is also advised. Copyright © 2014 Elsevier B.V. All rights reserved.

[2,3,7,8,13,14,17,18-Octa­kis(ethyl­sulfan­yl)-5,10,15,20-porphyrazinato]zinc(II)

Science.gov (United States)

Akkurt, Mehmet; Coşkun, Naciye Yılmaz; Kılıçaslan, Fatma Aytan; Yalçın, Sabiha Manav; Büyükgüngör, Orhan; Gül, Ahmet

2010-01-01

In the title compound, [Zn(C32H40N8S8)], the ZnII ion is coordinated by four N atoms in a slightly distorted square-planar environment. In addition, there is a Zn⋯S contact involving a symmetry-related S atom which, when considered, forms a pseudo-square-pyramidal coordination with respect to the ZnII ion. Three of the ethyl groups are disordered over two sites with occupancy ratios of 0.841 (10):0.159 (10), 0.802 (10):0.198 (10) and 0.457 (13):0.543 (13). Weak intra­molecular C—H⋯N and C—H⋯S inter­actions contribute to the stability of the mol­ecular conformation. Inter­molecular C—H⋯S contacts, weak C—H⋯π inter­actions and π–π stacking inter­actions [centroid–centriod distances = 3.832 (4) and 3.850 (5) Å] contribute to the stabilization of the crystal structure. PMID:21588217

T-cell recognition of Mycobacterium tuberculosis culture filtrate fractions in tuberculosis patients and their household contacts

DEFF Research Database (Denmark)

Demissie, A; Ravn, P; Olobo, J

1999-01-01

We examined the immune responses of patients with active pulmonary tuberculosis (TB) and their healthy household contacts to short-term culture filtrate (ST-CF) of Mycobacterium tuberculosis or molecular mass fractions derived from it. Our goal was to identify fractions strongly recognized...... to the antigens between the two groups was also found. In general, while all fractions stimulated immune responses, the highest activity was seen with the low-molecular-mass fractions, which include well-defined TB antigens such as ESAT-6. Leukocytes from contacts of TB patients with severe disease produced...... higher levels of antigen-specific IFN-gamma than those from contacts of patients with minimal disease. Both groups of contacts exhibited higher cell-mediated responses than the patients themselves. The enhanced immune response of healthy contacts, especially those of patients with severe disease...

Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection

Directory of Open Access Journals (Sweden)

Toofanny Rudesh D

2011-08-01

Full Text Available Abstract Background Molecular dynamics (MD simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Results Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster. For a 'full' simulation trajectory (51 ns spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster. Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36% was achieved using page level compression on both the data and indexes. Conclusions The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery

Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection.

Science.gov (United States)

Toofanny, Rudesh D; Simms, Andrew M; Beck, David A C; Daggett, Valerie

2011-08-10

Molecular dynamics (MD) simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns) simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster). For a 'full' simulation trajectory (51 ns) spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster). Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36%) was achieved using page level compression on both the data and indexes. The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery problems. The speed up enables on-the-fly calculation

Inter-operator and inter-device agreement and reliability of the SEM Scanner.

Science.gov (United States)

Clendenin, Marta; Jaradeh, Kindah; Shamirian, Anasheh; Rhodes, Shannon L

2015-02-01

The SEM Scanner is a medical device designed for use by healthcare providers as part of pressure ulcer prevention programs. The objective of this study was to evaluate the inter-rater and inter-device agreement and reliability of the SEM Scanner. Thirty-one (31) volunteers free of pressure ulcers or broken skin at the sternum, sacrum, and heels were assessed with the SEM Scanner. Each of three operators utilized each of three devices to collect readings from four anatomical sites (sternum, sacrum, left and right heels) on each subject for a total of 108 readings per subject collected over approximately 30 min. For each combination of operator-device-anatomical site, three SEM readings were collected. Inter-operator and inter-device agreement and reliability were estimated. Over the course of this study, more than 3000 SEM Scanner readings were collected. Agreement between operators was good with mean differences ranging from -0.01 to 0.11. Inter-operator and inter-device reliability exceeded 0.80 at all anatomical sites assessed. The results of this study demonstrate the high reliability and good agreement of the SEM Scanner across different operators and different devices. Given the limitations of current methods to prevent and detect pressure ulcers, the SEM Scanner shows promise as an objective, reliable tool for assessing the presence or absence of pressure-induced tissue damage such as pressure ulcers. Copyright © 2015 Bruin Biometrics, LLC. Published by Elsevier Ltd.. All rights reserved.

Improving consensus contact prediction via server correlation reduction.

Science.gov (United States)

Gao, Xin; Bu, Dongbo; Xu, Jinbo; Li, Ming

2009-05-06

Protein inter-residue contacts play a crucial role in the determination and prediction of protein structures. Previous studies on contact prediction indicate that although template-based consensus methods outperform sequence-based methods on targets with typical templates, such consensus methods perform poorly on new fold targets. However, we find out that even for new fold targets, the models generated by threading programs can contain many true contacts. The challenge is how to identify them. In this paper, we develop an integer linear programming model for consensus contact prediction. In contrast to the simple majority voting method assuming that all the individual servers are equally important and independent, the newly developed method evaluates their correlation by using maximum likelihood estimation and extracts independent latent servers from them by using principal component analysis. An integer linear programming method is then applied to assign a weight to each latent server to maximize the difference between true contacts and false ones. The proposed method is tested on the CASP7 data set. If the top L/5 predicted contacts are evaluated where L is the protein size, the average accuracy is 73%, which is much higher than that of any previously reported study. Moreover, if only the 15 new fold CASP7 targets are considered, our method achieves an average accuracy of 37%, which is much better than that of the majority voting method, SVM-LOMETS, SVM-SEQ, and SAM-T06. These methods demonstrate an average accuracy of 13.0%, 10.8%, 25.8% and 21.2%, respectively. Reducing server correlation and optimally combining independent latent servers show a significant improvement over the traditional consensus methods. This approach can hopefully provide a powerful tool for protein structure refinement and prediction use.

Improving consensus contact prediction via server correlation reduction

Directory of Open Access Journals (Sweden)

Xu Jinbo

2009-05-01

Full Text Available Abstract Background Protein inter-residue contacts play a crucial role in the determination and prediction of protein structures. Previous studies on contact prediction indicate that although template-based consensus methods outperform sequence-based methods on targets with typical templates, such consensus methods perform poorly on new fold targets. However, we find out that even for new fold targets, the models generated by threading programs can contain many true contacts. The challenge is how to identify them. Results In this paper, we develop an integer linear programming model for consensus contact prediction. In contrast to the simple majority voting method assuming that all the individual servers are equally important and independent, the newly developed method evaluates their correlation by using maximum likelihood estimation and extracts independent latent servers from them by using principal component analysis. An integer linear programming method is then applied to assign a weight to each latent server to maximize the difference between true contacts and false ones. The proposed method is tested on the CASP7 data set. If the top L/5 predicted contacts are evaluated where L is the protein size, the average accuracy is 73%, which is much higher than that of any previously reported study. Moreover, if only the 15 new fold CASP7 targets are considered, our method achieves an average accuracy of 37%, which is much better than that of the majority voting method, SVM-LOMETS, SVM-SEQ, and SAM-T06. These methods demonstrate an average accuracy of 13.0%, 10.8%, 25.8% and 21.2%, respectively. Conclusion Reducing server correlation and optimally combining independent latent servers show a significant improvement over the traditional consensus methods. This approach can hopefully provide a powerful tool for protein structure refinement and prediction use.

T-cell recognition of Mycobacterium tuberculosis culture filtrate fractions in tuberculosis patients and their household contacts

DEFF Research Database (Denmark)

Demissie, A; Ravn, P; Olobo, J

1999-01-01

We examined the immune responses of patients with active pulmonary tuberculosis (TB) and their healthy household contacts to short-term culture filtrate (ST-CF) of Mycobacterium tuberculosis or molecular mass fractions derived from it. Our goal was to identify fractions strongly recognized...... antigens and immune responses were determined. Household contacts produced significantly higher levels of gamma interferon (IFN-gamma) than the TB patients in response to antigens present in ST-CF and the 10 narrow-molecular-mass fractions. A similar difference in leukocyte proliferative responses...... to the antigens between the two groups was also found. In general, while all fractions stimulated immune responses, the highest activity was seen with the low-molecular-mass fractions, which include well-defined TB antigens such as ESAT-6. Leukocytes from contacts of TB patients with severe disease produced...

VASCo: computation and visualization of annotated protein surface contacts

Directory of Open Access Journals (Sweden)

Thallinger Gerhard G

2009-01-01

Full Text Available Abstract Background Structural data from crystallographic analyses contain a vast amount of information on protein-protein contacts. Knowledge on protein-protein interactions is essential for understanding many processes in living cells. The methods to investigate these interactions range from genetics to biophysics, crystallography, bioinformatics and computer modeling. Also crystal contact information can be useful to understand biologically relevant protein oligomerisation as they rely in principle on the same physico-chemical interaction forces. Visualization of crystal and biological contact data including different surface properties can help to analyse protein-protein interactions. Results VASCo is a program package for the calculation of protein surface properties and the visualization of annotated surfaces. Special emphasis is laid on protein-protein interactions, which are calculated based on surface point distances. The same approach is used to compare surfaces of two aligned molecules. Molecular properties such as electrostatic potential or hydrophobicity are mapped onto these surface points. Molecular surfaces and the corresponding properties are calculated using well established programs integrated into the package, as well as using custom developed programs. The modular package can easily be extended to include new properties for annotation. The output of the program is most conveniently displayed in PyMOL using a custom-made plug-in. Conclusion VASCo supplements other available protein contact visualisation tools and provides additional information on biological interactions as well as on crystal contacts. The tool provides a unique feature to compare surfaces of two aligned molecules based on point distances and thereby facilitates the visualization and analysis of surface differences.

Robust conductance of dumbbell molecular junctions with fullerene anchoring groups

DEFF Research Database (Denmark)

Markussen, Troels; Settnes, Mikkel; Thygesen, Kristian Sommer

2011-01-01

The conductance of a molecular wire connected to metallic electrodes is known to be sensitive to the atomic structure of the molecule-metal contact. This contact is to a large extent determined by the anchoring group linking the molecular wire to the metal. It has been found experimentally that a...

4-Chloro­selanyl-3,5-diethyl-1H-pyrazol-2-ium chloride

Science.gov (United States)

Seredyuk, Maksym; Znovjyak, Kateryna O.; Sliva, Tetyana Yu.; Haukka, Matti; Fritsky, Igor O.

2011-01-01

In the cation of the title compound, C7H12ClN2Se+·Cl−, the ethyl­ene groups and the Se–Cl fragment adopt a cis configuration with a C—Se—Cl angle of 96.09 (6)°. In the crystal, inter­molecular N—H⋯Cl hydrogen bonds link two cations and two chlorine anions into centrosymmetric clusters. π–π inter­actions between the pyrazole rings [centroid–centroid distance of 3.530 (2) Å] link these clusters into columns along [001] with short inter­molecular Se⋯Cl− contacts of 2.995 (1) Å. PMID:22220089

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.

Science.gov (United States)

Scheurer, Maximilian; Rodenkirch, Peter; Siggel, Marc; Bernardi, Rafael C; Schulten, Klaus; Tajkhorshid, Emad; Rudack, Till

2018-02-06

Molecular dynamics (MD) simulations have become ubiquitous in all areas of life sciences. The size and model complexity of MD simulations are rapidly growing along with increasing computing power and improved algorithms. This growth has led to the production of a large amount of simulation data that need to be filtered for relevant information to address specific biomedical and biochemical questions. One of the most relevant molecular properties that can be investigated by all-atom MD simulations is the time-dependent evolution of the complex noncovalent interaction networks governing such fundamental aspects as molecular recognition, binding strength, and mechanical and structural stability. Extracting, evaluating, and visualizing noncovalent interactions is a key task in the daily work of structural biologists. We have developed PyContact, an easy-to-use, highly flexible, and intuitive graphical user interface-based application, designed to provide a toolkit to investigate biomolecular interactions in MD trajectories. PyContact is designed to facilitate this task by enabling identification of relevant noncovalent interactions in a comprehensible manner. The implementation of PyContact as a standalone application enables rapid analysis and data visualization without any additional programming requirements, and also preserves full in-program customization and extension capabilities for advanced users. The statistical analysis representation is interactively combined with full mapping of the results on the molecular system through the synergistic connection between PyContact and VMD. We showcase the capabilities and scientific significance of PyContact by analyzing and visualizing in great detail the noncovalent interactions underlying the ion permeation pathway of the human P2X 3 receptor. As a second application, we examine the protein-protein interaction network of the mechanically ultrastable cohesin-dockering complex. Copyright © 2017 Biophysical Society

Molecular and morphological characterization of Acanthamoeba isolated from corneal scrapes and contact lens wearers in Argentina.

Science.gov (United States)

Casero, Rodolfo D; Mongi, Florencia; Laconte, Laura; Rivero, Fernando; Sastre, Dario; Teherán, Aníbal; Herrera, Giovanny; Ramírez, Juan David

2017-10-01

In this study, we describe the frequency of Acanthamoeba keratitis (AK) in patients that assisted in the Ophthalmology Department and determine the species/genotypes of free living amoebas (FLA) isolates. FLA from Corneal scrapes (CS) and contact lens (CL) wearers were studied by morphological and molecular characterization. A database was constructed with sociodemographic, clinical findings and history of use of CL variables. During January 2000 and September 2016 patients with corneal pathology admitted to the Ophthalmology Service of the University Hospital in Córdoba city, Argentina were included in the study. FLA were detected in 1.5% (11/739) and in 17% (11/65) of CS and CL analyzed respectively. FLA isolates from CL users evidenced an 80.9% of inappropriate lens maintenance, 4.8% (1/21) were not CL users that have been in contact with waters in outdoor environment and 14,3% (3/21) with no data about CL users. Acanthamoeba was confirmed in 100% and 82% of CS and LC respectively. The most frequent symptom associated with AK was red eye and photophobia. FLA from CS belonged to group II but 82% (9/11) and 18% (2/11) from CL belonged to group II and III respectively. T4 genotype and A. polyphaga species were detected in 100% of Acanthamoeba isolates. Poor CL hygiene practices, highlights the need for improved education about the severity of AK and consequences of improper CL hygiene. Genotype T4 detected in 100% of both CS and CL samples, consistently with previous findings indicating that this genotype is by far the most prevalent isolated from ocular infection. Copyright © 2017 Elsevier B.V. All rights reserved.

Conductance growth in metallic bilayer graphene nanoribbons with disorder and contact scattering

International Nuclear Information System (INIS)

Xu, N; Ding, J W

2008-01-01

By using a decomposition elimination method for Green's function matrix, we explore the effects of both disorder and contact scattering on electronic transport in metallic bilayer graphene nanoribbons (BGNRs) and related structures, in the limit of phase-coherent transport. Due to the inter-layer interaction, a conductance gap is observed at Fermi energy in primary metallic zigzag BGNRs. It is found that the fashion of the conductance variations with disorder depends strongly on the type of disorder and contact scattering. In the edge disordered BGNR, the conductance decreases monotonically with the disorder increasing and finally tends to disappear, while a nonmonotonic behavior is obtained in the single-layer disordered BGNR, first decreasing then increasing. In the presence of contact scattering, especially, an abnormal growth of the conductance appears at much lower disorder in both edge and single-layer disordered BGNRs, which may be due to the destruction of coherence by the introduction of disorder.

Applications of contact predictions to structural biology

Directory of Open Access Journals (Sweden)

Felix Simkovic

2017-05-01

Full Text Available Evolutionary pressure on residue interactions, intramolecular or intermolecular, that are important for protein structure or function can lead to covariance between the two positions. Recent methodological advances allow much more accurate contact predictions to be derived from this evolutionary covariance signal. The practical application of contact predictions has largely been confined to structural bioinformatics, yet, as this work seeks to demonstrate, the data can be of enormous value to the structural biologist working in X-ray crystallography, cryo-EM or NMR. Integrative structural bioinformatics packages such as Rosetta can already exploit contact predictions in a variety of ways. The contribution of contact predictions begins at construct design, where structural domains may need to be expressed separately and contact predictions can help to predict domain limits. Structure solution by molecular replacement (MR benefits from contact predictions in diverse ways: in difficult cases, more accurate search models can be constructed using ab initio modelling when predictions are available, while intermolecular contact predictions can allow the construction of larger, oligomeric search models. Furthermore, MR using supersecondary motifs or large-scale screens against the PDB can exploit information, such as the parallel or antiparallel nature of any β-strand pairing in the target, that can be inferred from contact predictions. Contact information will be particularly valuable in the determination of lower resolution structures by helping to assign sequence register. In large complexes, contact information may allow the identity of a protein responsible for a certain region of density to be determined and then assist in the orientation of an available model within that density. In NMR, predicted contacts can provide long-range information to extend the upper size limit of the technique in a manner analogous but complementary to experimental

Conceptualizing inter-organizational triads

DEFF Research Database (Denmark)

Vedel, Mette; Holma, Anne-Maria; Havila, Virpi

2016-01-01

of inter-organizational phenomena. However, not all studies involving a context of three actors are actually examining triads. This paper offers a robust definition of three-actor constellations qualifying as triads. Moreover, it elaborates on different types of inter-organizational triads, based on two...... aspects of collectivity; cohesion and the ability to act as a single entity. The definition of inter-organizational triads and the categorization of different types of triads will hopefully encourage further studies of triads; the smallest and simplest network which offers insights, which cannot...

Neural basis of moral elevation demonstrated through inter-subject synchronization of cortical activity during free-viewing.

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Zoë A Englander

Full Text Available Most research investigating the neural basis of social emotions has examined emotions that give rise to negative evaluations of others (e.g. anger, disgust. Emotions triggered by the virtues and excellences of others have been largely ignored. Using fMRI, we investigated the neural basis of two "other-praising" emotions--Moral Elevation (a response to witnessing acts of moral beauty, and Admiration (which we restricted to admiration for physical skill.Ten participants viewed the same nine video clips. Three clips elicited moral elevation, three elicited admiration, and three were emotionally neutral. We then performed pair-wise voxel-by-voxel correlations of the BOLD signal between individuals for each video clip and a separate resting-state run. We observed a high degree of inter-subject synchronization, regardless of stimulus type, across several brain regions during free-viewing of videos. Videos in the elevation condition evoked significant inter-subject synchronization in brain regions previously implicated in self-referential and interoceptive processes, including the medial prefrontal cortex, precuneus, and insula. The degree of synchronization was highly variable over the course of the videos, with the strongest synchrony occurring during portions of the videos that were independently rated as most emotionally arousing. Synchrony in these same brain regions was not consistently observed during the admiration videos, and was absent for the neutral videos.Results suggest that the neural systems supporting moral elevation are remarkably consistent across subjects viewing the same emotional content. We demonstrate that model-free techniques such as inter-subject synchronization may be a useful tool for studying complex, context dependent emotions such as self-transcendent emotion.

Inter-cluster coupling effects in high-spin molecular magnets

International Nuclear Information System (INIS)

Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A.; Rettori, A.

2004-01-01

We report evidences of antiferromagnetic (AF) transition in Fe 19 metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a λ-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be ∼190 mK, the origin of the AF transition is probably due to superexchange

Inter-cluster coupling effects in high-spin molecular magnets

Energy Technology Data Exchange (ETDEWEB)

Affronte, M.; Lasjaunias, J.C.; Wernsdorfer, W.; Sessoli, R.; Gatteschi, D.; Heath, S.L.; Fort, A. E-mail: fort@fi.infn.it; Rettori, A

2004-05-01

We report evidences of antiferromagnetic (AF) transition in Fe{sub 19}metheidi, a new molecular nanomagnet with a total spin S=((33)/(2)), among the highest known so far. The temperature (T) dependence of specific heat (C) shows a {lambda}-anomaly at 1.19 K and at the same temperature an anomaly is also observed in the low field (B<0.12 T) magnetization M-vs.-T curves. Since the dipolar interaction between clusters is estimated to be {approx}190 mK, the origin of the AF transition is probably due to superexchange.

On the interconnection of stable protein complexes: inter-complex hubs and their conservation in Saccharomyces cerevisiae and Homo sapiens networks.

Science.gov (United States)

Guerra, Concettina

2015-01-01

Protein complexes are key molecular entities that perform a variety of essential cellular functions. The connectivity of proteins within a complex has been widely investigated with both experimental and computational techniques. We developed a computational approach to identify and characterise proteins that play a role in interconnecting complexes. We computed a measure of inter-complex centrality, the crossroad index, based on disjoint paths connecting proteins in distinct complexes and identified inter-complex hubs as proteins with a high value of the crossroad index. We applied the approach to a set of stable complexes in Saccharomyces cerevisiae and in Homo sapiens. Just as done for hubs, we evaluated the topological and biological properties of inter-complex hubs addressing the following questions. Do inter-complex hubs tend to be evolutionary conserved? What is the relation between crossroad index and essentiality? We found a good correlation between inter-complex hubs and both evolutionary conservation and essentiality.

Development of an inter-atomic potential for the Pd-H binary system.

Energy Technology Data Exchange (ETDEWEB)

Zimmerman, Jonathan A.; Hoyt, Jeffrey John (McMaster University, Hamilton, Ontario, Canada); Leonard, Francois Leonard; Griffin, Joshua D.; Zhou, Xiao Wang

2007-09-01

Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.

Nano-indentation at the surface contact level: applying a harmonic frequency for measuring contact stiffness of self-assembled monolayers adsorbed on Au

International Nuclear Information System (INIS)

Chang, C.-W.; Liao, J.-D.

2008-01-01

In this study, the well-ordered alkanethiolate self-assembled monolayers (SAMs) of varied chain lengths and tail groups were employed as examples for nano-characterization on their mechanical properties. A novel nano-indentation technique with a constant harmonic frequency was applied on SAMs chemically adsorbed on Au to explore their contact mechanics, and furthermore to interpret how SAM molecules respond to an infinitesimal oscillation force without pressing them. Experimental results demonstrated that the harmonic contact stiffness along with the measured displacement of SAMs/Au was distinguishable using a dynamic contact modulus with the distinct feature of phase angles. Phase angles resulted from the relaxing continuation of an applied harmonic frequency and mostly influenced by the outermost tail group of SAM molecules. The harmonic contact stiffness of SAM molecules obviously increased with the densely packed alkyl chains and relatively intense agglomeration of the head group at the anchoring site. As a consequence, the result of this work is relevant to contact mechanics at the surface contact level for the distinction of molecular substances attached on a solid surface. Furthermore it is particularly anticipated to identify biological molecules of variable qualities under a fluid-like micro-environment

Nano-indentation at the surface contact level: applying a harmonic frequency for measuring contact stiffness of self-assembled monolayers adsorbed on Au

Energy Technology Data Exchange (ETDEWEB)

Chang, C.-W.; Liao, J.-D. [Department of Materials Science and Engineering, National Cheng Kung University, No. 1, University Road, Tainan 70101, Taiwan (China)], E-mail: jdliao@mail.ncku.edu.tw

2008-08-06

In this study, the well-ordered alkanethiolate self-assembled monolayers (SAMs) of varied chain lengths and tail groups were employed as examples for nano-characterization on their mechanical properties. A novel nano-indentation technique with a constant harmonic frequency was applied on SAMs chemically adsorbed on Au to explore their contact mechanics, and furthermore to interpret how SAM molecules respond to an infinitesimal oscillation force without pressing them. Experimental results demonstrated that the harmonic contact stiffness along with the measured displacement of SAMs/Au was distinguishable using a dynamic contact modulus with the distinct feature of phase angles. Phase angles resulted from the relaxing continuation of an applied harmonic frequency and mostly influenced by the outermost tail group of SAM molecules. The harmonic contact stiffness of SAM molecules obviously increased with the densely packed alkyl chains and relatively intense agglomeration of the head group at the anchoring site. As a consequence, the result of this work is relevant to contact mechanics at the surface contact level for the distinction of molecular substances attached on a solid surface. Furthermore it is particularly anticipated to identify biological molecules of variable qualities under a fluid-like micro-environment.

Effects of N2O plasma treatment on perhydropolysilazane spin-on-dielectrics for inter-layer-dielectric applications

International Nuclear Information System (INIS)

Park, Kyoung-Seok; Ko, Pil-Seok; Kim, Sam-Dong

2014-01-01

Effects of the N 2 O plasma treatment (PT) on perhydropolysilazane spin-on-dielectric (PHPS SOD) were examined as potential inter-layer-dielectrics (ILDs) for sub-30 nm Si circuits. The spin-coated PHPS (18.5 wt.%) ILD layers converted at 650 °C were integrated with the 0.18 μm Si front-end-of-the line process. A modified contact pre-cleaning scheme using N 2 O PT produced more uniform and stable contact chain resistances from the SOD ILDs than the case of pre-cleaning only by buffered oxide etcher. Our analysis shows that this enhancement is due to the minimized carbon contamination on the PHPS side-wall surface densified by PT. - Highlights: • Perhydropolysilazane (PHPS) layer is evaluated as a Si interlayer dielectric. • Examine effects of the N 2 O plasma treatment (PT) on PHPS spin-on-dielectrics (SODs) • Significantly improved metal contact resistances are achieved using the N 2 O PT. • Contact resistance enhancement by PT is due to the minimized carbon contamination

Probing wavenumbers of current-induced excitations in point-contact experiments

Directory of Open Access Journals (Sweden)

Z Wei

2010-06-01

Full Text Available Z Wei, M TsoiDepartment of Physics, Center for Nano and Molecular Science and Technology, and Texas Materials Institute, The University of Texas at Austin, Austin, TX, USAAbstract: We demonstrate how a mechanical point-contact technique can provide information on the wavenumber of spin waves excited by high-density electrical current in magnetic multilayers. By varying the size of point-contacts, we have been able to control the size of the excitation volume and therefore the wavelength of current-induced spin waves. This leads to a technique with in situ sensitivity to wavenumbers of current-induced excitations. Our detailed size-dependent measurements support the prediction that the excited wavelength is determined by the contact size.Keywords: spin transfer torque, giant magnetoresistance, spin waves, point contact

Crystal structures and Hirshfeld surface analyses of bis-[N,N-bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ2S,S']di-n-butyl-tin(IV) and [N-(2-meth-oxy-eth-yl)-N-methyl-dithio-carbamato-κ2S,S']tri-phenyl-tin(IV).

Science.gov (United States)

Mohamad, Rapidah; Awang, Normah; Kamaludin, Nurul Farahana; Jotani, Mukesh M; Tiekink, Edward R T

2018-03-01

The crystal and mol-ecular structures of the two title organotin di-thio-carbamate compounds, [Sn(C 4 H 9 ) 2 (C 7 H 14 NO 2 S 2 ) 2 ], (I), and [Sn(C 6 H 5 ) 3 (C 5 H 10 NOS 2 )], (II), are described. Both structures feature asymmetrically bound di-thio-carbamate ligands leading to a skew-trapezoidal bipyramidal geometry for the metal atom in (I) and a distorted tetra-hedral geometry in (II). The complete mol-ecule of (I) is generated by a crystallographic twofold axis (Sn site symmetry 2). In the crystal of (I), mol-ecules self-assemble into a supra-molecular array parallel to (10-1) via methyl-ene-C-H⋯O(meth-oxy) inter-actions. In the crystal of (II), supra-molecular dimers are formed via pairs of weak phenyl-C-H⋯π(phen-yl) contacts. In each of (I) and (II), the specified assemblies connect into a three-dimensional architecture without directional inter-actions between them. Hirshfeld surface analyses confirm the importance of H⋯H contacts in the mol-ecular packing of each of (I) and (II), and in the case of (I), highlight the importance of short meth-oxy-H⋯H(but-yl) contacts between layers.

Prediction of Sliding Friction Coefficient Based on a Novel Hybrid Molecular-Mechanical Model.

Science.gov (United States)

Zhang, Xiaogang; Zhang, Yali; Wang, Jianmei; Sheng, Chenxing; Li, Zhixiong

2018-08-01

Sliding friction is a complex phenomenon which arises from the mechanical and molecular interactions of asperities when examined in a microscale. To reveal and further understand the effects of micro scaled mechanical and molecular components of friction coefficient on overall frictional behavior, a hybrid molecular-mechanical model is developed to investigate the effects of main factors, including different loads and surface roughness values, on the sliding friction coefficient in a boundary lubrication condition. Numerical modelling was conducted using a deterministic contact model and based on the molecular-mechanical theory of friction. In the contact model, with given external loads and surface topographies, the pressure distribution, real contact area, and elastic/plastic deformation of each single asperity contact were calculated. Then asperity friction coefficient was predicted by the sum of mechanical and molecular components of friction coefficient. The mechanical component was mainly determined by the contact width and elastic/plastic deformation, and the molecular component was estimated as a function of the contact area and interfacial shear stress. Numerical results were compared with experimental results and a good agreement was obtained. The model was then used to predict friction coefficients in different operating and surface conditions. Numerical results explain why applied load has a minimum effect on the friction coefficients. They also provide insight into the effect of surface roughness on the mechanical and molecular components of friction coefficients. It is revealed that the mechanical component dominates the friction coefficient when the surface roughness is large (Rq > 0.2 μm), while the friction coefficient is mainly determined by the molecular component when the surface is relatively smooth (Rq < 0.2 μm). Furthermore, optimal roughness values for minimizing the friction coefficient are recommended.

Inter-Rater Reliability of Neck Reflex Points in Women with Chronic Neck Pain.

Science.gov (United States)

Weinschenk, Stefan; Göllner, Richard; Hollmann, Markus W; Hotz, Lorenz; Picardi, Susanne; Hubbert, Katharina; Strowitzki, Thomas; Meuser, Thomas

2016-01-01

Neck reflex points (NRP) are tender soft tissue areas of the cervical region that display reflectory changes in response to chronic inflammations of correlated regions in the visceral cranium. Six bilateral areas, NRP C0, C1, C2, C3, C4 and C7, are detectable by palpating the lateral neck. We investigated the inter-rater reliability of NRP to assess their potential clinical relevance. 32 consecutive patients with chronic neck pain were examined for NRP tenderness by an experienced physician and an inexperienced medical student in a blinded design. A detailed description of the palpation technique is included in this section. Absence of pain was defined as pain index (PI) = 0, slight tenderness = 1, and marked pain = 2. Findings were evaluated either by pair-wise Cohen's kappa (ĸ) or by percentage of agreement (PA). Examiners identified 40% and 41% of positive NRP, respectively (PI > 0, physician: 155, student: 157) with a slight preference for the left side (1.2:1). The number of patients identified with >6 positive NRP by the examiners was similar (13 vs. 12 patients). ĸ values ranged from 0.52 to 0.95. The overall kappa was ĸ = 0.80 for the left and ĸ = 0.74 for the right side. PA varied from 78.1% to 96.9% with strongest agreement at NRP C0, NRP C2, and NRP C7. Inter-rater agreement was independent of patients' age, gender, body mass index and examiner's experience. The high reproducibility suggests the clinical relevance of NRP in women. © 2016 S. Karger GmbH, Freiburg.

El interés procesal

Directory of Open Access Journals (Sweden)

Juan Carlos Riofrío Martínez-Villalba

2008-01-01

Full Text Available El presente trabajo pretende esclarecer el concepto de interés procesal y de sistematizar los diferentes tipos de interés requeridos por las leyes de nuestro ordenamiento jurídico (interés legítimo, directo, serio, difuso, colectivo, mutuo, general, público, etc., a fin de facilitarle al operador de la ley la determinación de la existencia de éste.

Dynamic Contact Angle at the Nanoscale: A Unified View.

Science.gov (United States)

Lukyanov, Alex V; Likhtman, Alexei E

2016-06-28

Generation of a dynamic contact angle in the course of wetting is a fundamental phenomenon of nature. Dynamic wetting processes have a direct impact on flows at the nanoscale, and therefore, understanding them is exceptionally important to emerging technologies. Here, we reveal the microscopic mechanism of dynamic contact angle generation. It has been demonstrated using large-scale molecular dynamics simulations of bead-spring model fluids that the main cause of local contact angle variations is the distribution of microscopic force acting at the contact line region. We were able to retrieve this elusive force with high accuracy. It has been directly established that the force distribution can be solely predicted on the basis of a general friction law for liquid flow at solid surfaces by Thompson and Troian. The relationship with the friction law provides both an explanation of the phenomenon of dynamic contact angle and a methodology for future predictions. The mechanism is intrinsically microscopic, universal, and irreducible and is applicable to a wide range of problems associated with wetting phenomena.

Rational design of viscosity reducing mutants of a monoclonal antibody: hydrophobic versus electrostatic inter-molecular interactions.

Science.gov (United States)

Nichols, Pilarin; Li, Li; Kumar, Sandeep; Buck, Patrick M; Singh, Satish K; Goswami, Sumit; Balthazor, Bryan; Conley, Tami R; Sek, David; Allen, Martin J

2015-01-01

High viscosity of monoclonal antibody formulations at concentrations ≥100 mg/mL can impede their development as products suitable for subcutaneous delivery. The effects of hydrophobic and electrostatic intermolecular interactions on the solution behavior of MAB 1, which becomes unacceptably viscous at high concentrations, was studied by testing 5 single point mutants. The mutations were designed to reduce viscosity by disrupting either an aggregation prone region (APR), which also participates in 2 hydrophobic surface patches, or a negatively charged surface patch in the variable region. The disruption of an APR that lies at the interface of light and heavy chain variable domains, VH and VL, via L45K mutation destabilized MAB 1 and abolished antigen binding. However, mutation at the preceding residue (V44K), which also lies in the same APR, increased apparent solubility and reduced viscosity of MAB 1 without sacrificing antigen binding or thermal stability. Neutralizing the negatively charged surface patch (E59Y) also increased apparent solubility and reduced viscosity of MAB 1, but charge reversal at the same position (E59K/R) caused destabilization, decreased solubility and led to difficulties in sample manipulation that precluded their viscosity measurements at high concentrations. Both V44K and E59Y mutations showed similar increase in apparent solubility. However, the viscosity profile of E59Y was considerably better than that of the V44K, providing evidence that inter-molecular interactions in MAB 1 are electrostatically driven. In conclusion, neutralizing negatively charged surface patches may be more beneficial toward reducing viscosity of highly concentrated antibody solutions than charge reversal or aggregation prone motif disruption.

The strongest spectral lines of stable elements with other interfering elements in compiled and plotted version

International Nuclear Information System (INIS)

Bauer, M.; Weitkamp, C.

1977-01-01

The strongest spectra lines of the 85 stable chemical elements have been compiled and plotted along with lines from other elements that may interfere in applications like spectroscopic multielement analysis. For each line a wavelength range of +- 0.25 A.U. around the line of interest has been considered. The tables contain the wavelength, intensity and assignment to an ionization state of the emitting atom, the plots visualize the lines with a doppler broadening corresponding to 8,000 K. (orig.) [de

National Identity as a Factor of Inter-Cultural Communication

Directory of Open Access Journals (Sweden)

Elizaveta A. Volkova

2015-01-01

Full Text Available The article deals with the definition and origin of the notions «mentality (identity» and «national mentality (identity» focusing on their complex essence. The article names factors that affect the formation of national identity, at the same time pointing out the aspect of human life that the identity itself affects. The notion «national identity» is revealed via its vocabulary definitions. National identity is analyzed as a factor of inter-cultural communication, its role and importance in this communication are also analyzed. One of the objectives of the research is signing out the limits of the concepts «national identity» and «inter-cultural communication» and revealing the conditions of their interaction and mutual dependence. National identity is a complex notion, which complexity lies within the combination of mental and emotional, spiritual elements. This factor adds extra difficulty into understanding, as well as investigating the notion of national identity. Thus it is not rarely ignored in linguistics, international communication, even in teaching languages. However, nowadays, when globalization makes international contacts and communication widely accessible, many people meet unexpected difficulties that derive from ignoring national identity factor. That is why recently it is getting more and more obvious that taking national identity into consideration can be one of the main keys to successful communication at all levels.

Poly(styrene-co-butadiene) random copolymer thin films and nanostructures on a mica surface: morphology and contact angles of nanodroplets.

Science.gov (United States)

McClements, Jake; Buffone, Cosimo; Shaver, Michael P; Sefiane, Khellil; Koutsos, Vasileios

2017-09-20

The self-assembly of poly(styrene-co-butadiene) random copolymers on mica surfaces was studied by varying solution concentrations and polymer molecular weights. Toluene solutions of the poly(styrene-co-butadiene) samples were spin coated onto a mica surface and the resulting polymer morphology was investigated by atomic force microscopy. At higher concentrations, thin films formed with varying thicknesses; some dewetting was observed which depended on the molecular weight. Total dewetting did not occur despite the polymer's low glass transition temperature. Instead, partial dewetting was observed suggesting that the polymer was in a metastable equilibrium state. At lower concentrations, spherical cap shaped nanodroplets formed with varying sizes from single polymer chains to aggregates containing millions of chains. As the molecular weight was increased, fewer aggregates were observed on the surface, albeit with larger sizes resulting from increased solution viscosities and more chain entanglements at higher molecular weights. The contact angles of the nanodroplets were shown to be size dependent. A minimum contact angle occurs for droplets with radii of 100-250 nm at each molecular weight. Droplets smaller than 100 nm showed a sharp increase in contact angle; attributed to an increase in the elastic modulus of the droplets, in addition, to a positive line tension value. Droplets larger than 250 nm also showed an increased contact angle due to surface heterogeneities which cannot be avoided for larger droplets. This increase in contact angle plateaus as the droplet size reaches the macroscopic scale.

Pathways in Diversity : Inter-ethnic contacts and experiences and the role of the residential neighbourhood from a situational, activity-based approach

NARCIS (Netherlands)

Heringa, A.M.|info:eu-repo/dai/nl/323393608

2016-01-01

Inter-ethnic relations in today’s diversifying urban societies are of major political concern, as inequalities and feelings of displacement and discrimination are leading to increasing polarisation. In the past decade, governments in the Netherlands and other western countries have addressed these

The impact of contact on students' attitudes towards peers with disabilities.

Science.gov (United States)

Schwab, Susanne

2017-03-01

This study aimed to understand the relationship between contact with peers with Special Educational Needs (SEN) and students' attitudes towards their peers with SEN, by examining the inter-group contact theory in regular and inclusive classes. A total of 463 students in 8th grade, with a mean age of 14.42 years, from 25 secondary school classes in Styria (Austria) completed a self-report questionnaire regarding their contact with peers with SEN and their attitudes towards peers with disabilities. Contact was indicated by nominations for joint activities and examined in inclusive and regular classes. The German short version of the Chedoke-McMaster Attitudes towards Children with Handicaps scale (CATCH; Schwab, 2015b; Rosenbaum et al., 1986) was used to measure students' attitudes towards peers with learning disabilities and emotional disorders. Students with SEN are less frequently nominated by their peers for joint activities, such as working together on a school project. Students from inclusive and regular classes did not differ in their attitudes towards peers with SEN. However, those students who nominated at least one peer with SEN for a joint activity had more positive attitudes towards peers with disabilities. Freely choosing contact with a peer with SEN was associated with more positive attitudes towards disability while simply attending the same class may have no effect or even a negative impact on students' attitudes. Copyright © 2017 Elsevier Ltd. All rights reserved.

Autophagosomal membranes assemble at ER-plasma membrane contact sites.

Science.gov (United States)

Nascimbeni, Anna Chiara; Codogno, Patrice; Morel, Etienne

2017-01-01

The biogenesis of autophagosome, the double membrane bound organelle related to macro-autophagy, is a complex event requiring numerous key-proteins and membrane remodeling events. Our recent findings identify the extended synaptotagmins, crucial tethers of Endoplasmic Reticulum-plasma membrane contact sites, as key-regulators of this molecular sequence.

Occupational contact urticaria and protein contact dermatitis.

Science.gov (United States)

Doutre, Marie-Sylvie

2005-01-01

Irritant dermatitis and eczema are the most prevalent occupational skin diseases. Less common are immediate contact reactions such as contact urticaria and protein contact dermatitis. Occupational contact urticaria can be subdivided into two categories, immunological and non immunological. However, some agents can induce these two types of reactions. Contact urticaria to natural rubber latex is particularly frequent among health care personnel, but contact urticaria to a wide variety of other substances occurs in many other occupations. Among those at risk are cooks, bakers, butchers, restaurant personnel, veterinarians, hairdressers, florists, gardeners, and forestry workers. Protein contact dermatitis in some of these occupations is caused principally by proteins of animal or plant origin, especially among individuals with a history of atopic dermatitis. Diagnosis requires careful interrogation, clinical examination and skin tests (open tests and prick tests with immediate lecture) to identify a particular contact allergen.

Inter-Industry and Inter-Firm Wage and Hours Differentials in Switzerland

OpenAIRE

José V. Ramirez

2000-01-01

In the present paper, we analyse the role of demand factors on wages and hours in Switzerland. To accomplish this task, we used the 1996 Swiss Wage Structure Survey, a large employee-employer survey. Results indicate that capital intensity appears to have a certain impact on the relation between wages and hours: the "inter-industry wage-hours differentials line" we inferred is clearly positive. Further, an analysis of the determinants of inter-firm wage differentials shows that the internal o...

Air-borne contact dermatitis due to Chrysanthemum with true cross sensitivity to Parthenium hysterophorus and Xanthium strumarium

Directory of Open Access Journals (Sweden)

Pasricha J

1992-01-01

Full Text Available A 60-year old man living in Srinagar (Jammu and Kashmir had air-borne contact dermatitis for last 10 years. He had never traveled to any other part of the country where Parthenium hysterophorus or Xanthium strumarium are prevalent but he used to cultivate chrysanthemums. Patch tests with standardized extracts of various plants revealed the strongest reaction with Chrysanthemum, while the reactions with Xanthium strumarium and Parthenium hysterophorus were also positive but milder. This seems to be a case of primary sensitivity to Chrysanthemum with cross sensitivity to Xanthium strumarium and Parthenium hysterophorus.

Contact Angle Measurements: an Alternative Approach Towards Understanding the Mechanism of Increased Drug Dissolution from Ethylcellulose Tablets Containing Surfactant and Exploring the Relationship Between Their Contact Angles and Dissolution Behaviors.

Science.gov (United States)

Liu, Tiaotiao; Hao, Jingqiang; Yang, Baixue; Hu, Beibei; Cui, Zhixiang; Li, Sanming

2018-05-01

The addition of surfactant in tablet was a well-defined approach to improve drug dissolution rate. While the selected surfactant played a vital role in improving the wettability of tablet by medium, it was equally important to improve the dissolution rate by permeation effect due to production of pores or the reduced inter-particle adhesion. Furthermore, understanding the mechanism of dissolution rate increased was significant. In this work, contact angle measurement was taken up as an alternative approach for understanding the dissolution rate enhancement for tablet containing surfactant. Ethylcellulose, as a substrate, was used to prepare tablet. Four surfactants, sodium dodecyl sulfate (SDS), sodium dodecylbenzenesulfonate (SDBS), dodecyltrimethylammonium bromide (DTAB), and sodium lauryl sulfonate (SLS), were used. Berberine hydrochloride, metformin hydrochloride, and rutin were selected as model drugs. The contact angle of tablet in the absence and presence of surfactant was measured to explore the mechanism. The dissolution test was investigated to verify the mechanism and to establish a correlation with the contact angle. The result showed that the mechanism was the penetration effect rather than the wetting effect. The dissolution increased with a reduction in the contact angle. DTAB was found to obtain the highest level of dissolution enhancement and the lowest contact angle, while SDS, SDBS, and SLS were found to be the less effective in both dissolution enhancement and contact angle decrease. Therefore, contact angle was a good indicator for dissolution behavior besides exploring the mechanism of increased dissolution, which shows great potential in formula screening.

Repeated stimulation, inter-stimulus interval and inter-electrode distance alters muscle contractile properties as measured by Tensiomyography.

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Hannah V Wilson

Full Text Available The influence of methodological parameters on the measurement of muscle contractile properties using Tensiomyography (TMG has not been published.To investigate the; (1 reliability of stimulus amplitude needed to elicit maximum muscle displacement (Dm, (2 effect of changing inter-stimulus interval on Dm (using a fixed stimulus amplitude and contraction time (Tc, (3 the effect of changing inter-electrode distance on Dm and Tc.Within subject, repeated measures.10 participants for each objective.Dm and Tc of the rectus femoris, measured using TMG.The coefficient of variance (CV and the intra-class correlation (ICC of stimulus amplitude needed to elicit maximum Dm was 5.7% and 0.92 respectively. Dm was higher when using an inter-electrode distance of 7cm compared to 5cm [P = 0.03] and when using an inter-stimulus interval of 10s compared to 30s [P = 0.017]. Further analysis of inter-stimulus interval data, found that during 10 repeated stimuli Tc became faster after the 5th measure when compared to the second measure [P<0.05]. The 30s inter-stimulus interval produced the most stable Tc over 10 measures compared to 10s and 5s respectively.Our data suggest that the stimulus amplitude producing maximum Dm of the rectus femoris is reliable. Inter-electrode distance and inter-stimulus interval can significantly influence Dm and/ or Tc. Our results support the use of a 30s inter-stimulus interval over 10s or 5s. Future studies should determine the influence of methodological parameters on muscle contractile properties in a range of muscles.

Repeated stimulation, inter-stimulus interval and inter-electrode distance alters muscle contractile properties as measured by Tensiomyography

Science.gov (United States)

Johnson, Mark I.; Francis, Peter

2018-01-01

Context The influence of methodological parameters on the measurement of muscle contractile properties using Tensiomyography (TMG) has not been published. Objective To investigate the; (1) reliability of stimulus amplitude needed to elicit maximum muscle displacement (Dm), (2) effect of changing inter-stimulus interval on Dm (using a fixed stimulus amplitude) and contraction time (Tc), (3) the effect of changing inter-electrode distance on Dm and Tc. Design Within subject, repeated measures. Participants 10 participants for each objective. Main outcome measures Dm and Tc of the rectus femoris, measured using TMG. Results The coefficient of variance (CV) and the intra-class correlation (ICC) of stimulus amplitude needed to elicit maximum Dm was 5.7% and 0.92 respectively. Dm was higher when using an inter-electrode distance of 7cm compared to 5cm [P = 0.03] and when using an inter-stimulus interval of 10s compared to 30s [P = 0.017]. Further analysis of inter-stimulus interval data, found that during 10 repeated stimuli Tc became faster after the 5th measure when compared to the second measure [P<0.05]. The 30s inter-stimulus interval produced the most stable Tc over 10 measures compared to 10s and 5s respectively. Conclusion Our data suggest that the stimulus amplitude producing maximum Dm of the rectus femoris is reliable. Inter-electrode distance and inter-stimulus interval can significantly influence Dm and/ or Tc. Our results support the use of a 30s inter-stimulus interval over 10s or 5s. Future studies should determine the influence of methodological parameters on muscle contractile properties in a range of muscles. PMID:29451885

Oil Contact Angles in a Water-Decane-Silicon Dioxide System: Effects of Surface Charge.

Science.gov (United States)

Xu, Shijing; Wang, Jingyao; Wu, Jiazhong; Liu, Qingjie; Sun, Chengzhen; Bai, Bofeng

2018-04-19

Oil wettability in the water-oil-rock systems is very sensitive to the evolution of surface charges on the rock surfaces induced by the adsorption of ions and other chemical agents in water flooding. Through a set of large-scale molecular dynamics simulations, we reveal the effects of surface charge on the oil contact angles in an ideal water-decane-silicon dioxide system. The results show that the contact angles of oil nano-droplets have a great dependence on the surface charges. As the surface charge density exceeds a critical value of 0.992 e/nm 2 , the contact angle reaches up to 78.8° and the water-wet state is very apparent. The variation of contact angles can be confirmed from the number density distributions of oil molecules. With increasing the surface charge density, the adsorption of oil molecules weakens and the contact areas between nano-droplets and silicon dioxide surface are reduced. In addition, the number density distributions, RDF distributions, and molecular orientations indicate that the oil molecules are adsorbed on the silicon dioxide surface layer-by-layer with an orientation parallel to the surface. However, the layered structure of oil molecules near the silicon dioxide surface becomes more and more obscure at higher surface charge densities.

Surface-enhanced Raman scattering spectra revealing the inter-cultivar differences for Chinese ornamental Flos Chrysanthemum: a new promising method for plant taxonomy

Directory of Open Access Journals (Sweden)

Heng Zhang

2017-10-01

Full Text Available Abstract Background Flos Chrysanthemi, as a part of Chinese culture for a long history, is valuable for not only environmental decoration but also the medicine and food additive. Due to their voluminously various breeds and extensive distributions worldwide, it is burdensome to make recognition and classification among numerous cultivars with conventional methods which still rest on the level of morphologic observation and description. As a fingerprint spectrum for parsing molecular information, surface-enhanced Raman scattering (SERS could be a suitable candidate technique to characterize and distinguish the inter-cultivar differences at molecular level. Results SERS spectra were used to analyze the inter-cultivar differences among 26 cultivars of Chinese ornamental Flos Chrysanthemum. The characteristic peaks distribution patterns were abstracted from SERS spectra and varied from cultivars to cultivars. For the bands distributed in the pattern map, the similarities in general showed their commonality while in the finer scales, the deviations and especially the particular bands owned by few cultivars revealed their individualities. Since the Raman peaks could characterize specific chemical components, those diversity of patterns could indicate the inter-cultivar differences at the chemical level in fact. Conclusion In this paper, SERS technique is feasible for distinguishing the inter-cultivar differences among Flos Chrysanthemum. The Raman spectral library was built with SERS characteristic peak distribution patterns. A new method was proposed for Flos Chrysanthemum recognition and taxonomy.

Light and redox switchable molecular components for molecular electronics.

Science.gov (United States)

Browne, Wesley R; Feringa, Ben L

2010-01-01

The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen numerous unexpected challenges that have slowed progress and the initial promise of complex molecular-based computers has not yet been realised. Primarily this has been due to the realisation at an early stage that molecular-based nano-electronics brings with it the interface between the hard (semiconductor) and soft (molecular) worlds and the challenges which accompany working in such an environment. Issues such as addressability, cross-talk, molecular stability and perturbation of molecular properties (e.g., inhibition of photochemistry) have nevertheless driven development in molecular design and synthesis as well as our ability to interface molecular components with bulk metal contacts to a very high level of sophistication. Numerous groups have played key roles in progressing this field not least teams such as those led by Whitesides, Aviram, Ratner, Stoddart and Heath. In this short review we will however focus on the contributions from our own group and those of our collaborators, in employing diarylethene based molecular components.

Video conference platforms: A tool to foster collaboration during inter-organizational in vivo simulations

Directory of Open Access Journals (Sweden)

Cecilia Lemus-Martinez

2011-10-01

Full Text Available Inter-organizational problem solving of emergencies and extreme events are complex research fields where scarce experimental data is available. To address this problem, the Inter-GAP In Vivo System, was developed to run behavioural experiments of complex crisis. The system design and testing included three categories of participants: for pilot testing, first year university students; for theoretical validity, college students engaged in emergency management programs; and for field validity, expert decision makers who managed major crises. A comparative assessment was performed to select the most suitable video conferencing software commercially available, since it was more cost-efficient to acquire a tool already developed and customized it to the experiment needs than it was to design a new one. Software features analyzed were: ease of use, recording capabilities, format delivery options and security. The Inter-GAP In Vivo System setup was implemented on the video conference platform selected. The system performance was evaluated at three levels: technical setup, task design and work flow processes. The actual experimentation showed that the conferencing software is a versatile tool to enhance collaboration between stakeholders from different organizations, due to the audiovisual contact participants can establish, where non verbal cues can be interchanged along the problem solving processes. Potential future system applications include: collaborative and cross – functional training between organizations.

Large-Scale Processes Associated with Inter-Decadal and Inter-Annual Early Spring Rainfall Variability in Taiwan

Directory of Open Access Journals (Sweden)

Jau-Ming Chen

2016-02-01

Full Text Available Early spring (March - April rainfall in Taiwan exhibits evident and distinct inter-annual and inter-decadal variability. The inter-annual varibility has a positive correlation with the El Niño/Southern Oscillation while the inter-decadal variability features a phase change beginning in the late 1970s, coherent with the major phase change in the Pacific decadal oscillation. Rainfall variability in both timescales is regulated by large-scale processes showing consistent dynamic features. Rainfall increases are associated with positive sea surface temperature (SST anomalies in the tropical eastern Pacific and negative SST anomalies in the tropical central Pacific. An anomalous lower-level divergent center appears in the tropical central Pacific. Via a Rossby-wave-like response, an anomalous lower-level anticyclone appears to the southeast of Taiwan over the Philippine Sea-tropical western Pacific region, which is accompanied by an anomalous cyclone to the north-northeast of Taiwan. Both circulation anomalies induce anomalous southwesterly flows to enhance moisture flux from the South China Sea onto Taiwan, resulting in significant moisture convergence nearby Taiwan. With enhanced moisture supplied by anomalous southwesterly flows, significant rainfall increases occur in both inter-annual and inter-decadal timescales in early spring rainfall on Taiwan.

Physico-chemical properties of modified inter-polymer complexes and composites

International Nuclear Information System (INIS)

Khafizov, M.M.

2004-01-01

Full text: Inter-polymer complexes (IC) are rather perspective and can occupy the important place in technology of materials, as find out a number of the most valuable properties. In essence, they are new polymeric materials with a complex of new qualities and operational characteristics. In the present work the influence of a nature and structure of cooperating components both on structure, and on properties of received final products is investigated. It is shown new opportunities of use of the IC for reception composite materials formed IC on the physical properties, rather close to amorphous compounds. The opportunity of reception polymeric composite materials with the given properties and structure is shown; the purposeful regulation of process of hardening inter-polymeric composite materials with disperse fillers of a various nature and contents is established. The properties of such composite materials are determined by amount of entered components, both their distribution and chemical nature of a filler, that allows to increase stability properties in 2.5-3 times. By using phenomenological analysis of the contact phenomena the differential equations are made which are used for the analysis of VAC sandwich-structures metal-IC-metal. In a range of voltage V=0 -1 -10 2 V the experimental VAC are described by dependences close to Ohmic J∼V n , n=1. It is shown that the presence of breaks σ=f(T) at temperature ∼ 300 K specifies on ionic character of conductivity of samples. The chemical resistance of inter-polymeric composites in relation to water, to a solution of NaCl and 'to aggressive environment' is comprehensively characterized. The optimum degree of filling of the fillers Cv=2-3 is determined at a specific surface of fillers 0.2-0.3 m 2 /g

Molecular marker analysis of 'Shatangju' and 'Wuzishatangju ...

African Journals Online (AJOL)

'Wuzishatangju'(Citrus reticulata Blanco) is an excellent cultivar derived from a bud sport of a seedy 'Shatangju' cultivar found in Guangdong Province in the 1980s. In this study, six molecular markers including random amplified polymorphic DNA (RAPD), inter-simple sequence repeat (ISSR), simple sequence repeat (SSR) ...

Fabrication of hybrid molecular devices using multi-layer graphene break junctions

Science.gov (United States)

Island, J. O.; Holovchenko, A.; Koole, M.; Alkemade, P. F. A.; Menelaou, M.; Aliaga-Alcalde, N.; Burzurí, E.; van der Zant, H. S. J.

2014-11-01

We report on the fabrication of hybrid molecular devices employing multi-layer graphene (MLG) flakes which are patterned with a constriction using a helium ion microscope or an oxygen plasma etch. The patterning step allows for the localization of a few-nanometer gap, created by electroburning, that can host single molecules or molecular ensembles. By controlling the width of the sculpted constriction, we regulate the critical power at which the electroburning process begins. We estimate the flake temperature given the critical power and find that at low powers it is possible to electroburn MLG with superconducting contacts in close proximity. Finally, we demonstrate the fabrication of hybrid devices with superconducting contacts and anthracene-functionalized copper curcuminoid molecules. This method is extendable to spintronic devices with ferromagnetic contacts and a first step towards molecular integrated circuits.

The merger of electrochemistry and molecular electronics.

Science.gov (United States)

McCreery, Richard L

2012-02-01

Molecular Electronics has the potential to greatly enhance existing silicon-based microelectronics to realize new functions, higher device density, lower power consumption, and lower cost. Although the investigation of electron transport through single molecules and molecular monolayers in "molecular junctions" is a recent development, many of the relevant concepts and phenomena are derived from electrochemistry, as practiced for the past several decades. The past 10+ years have seen an explosion of research activity directed toward how the structure of molecules affects electron transport in molecular junctions, with the ultimate objective of "rational design" of molecular components with new electronic functions, such as chemical sensing, interactions with light, and low-cost, low-power consumer electronics. In order to achieve these scientifically and commercially important objectives, the factors controlling charge transport in molecules "connected" to conducting contacts must be understood, and methods for massively parallel manufacturing of molecular circuits must be developed. This Personal Account describes the development of reproducible and robust molecular electronic devices, starting with modified electrodes used in electrochemistry and progressing to manufacturable molecular junctions. Although the field faced some early difficulties in reliability and characterization, the pieces are now in place for rapid advances in understanding charge transport at the molecular level. Inherent in the field of Molecular Electronics are many electrochemical concepts, including tunneling, redox exchange, activated electron transfer, and electron coupling between molecules and conducting contacts. Copyright © 2012 The Japan Chemical Journal Forum and Wiley Periodicals, Inc.

Remote population-based intervention for disruptive behavior at age four: study protocol for a randomized trial of Internet-assisted parent training (Strongest Families Finland-Canada)

Science.gov (United States)

2013-01-01

Background Oppositional Defiant Disorder (ODD) is characterized by angry and noncompliant behaviour. It is the most common disruptive behaviour disorder (DBD), with prevalence estimates of 6-9% for preschoolers and is closely linked to several long-term difficulties, including disorders of conduct, mood, anxiety, impulse-control, and substance abuse. ODD in children is related to parental depression, family dysfunction, and impairments in parental work performance. Children displaying early DBDs exhibit more symptoms of greater severity, more frequent offences, and commit more serious crimes later in life. The goal of the Strongest Families™ Finland Canada (SFFC) Smart Website intervention research program is to develop and evaluate an affordable, accessible, effective secondary prevention parent training program for disruptive behaviour in preschoolers to prevent the negative sequelae of ODD. Strongest Families is an 11-session program with two booster sessions that focuses on teaching skills to: strengthen parent–child relationships; reinforce positive behaviour; reduce conflict; manage daily transitions; plan for potentially problematic situations; promote emotional regulation and pro-social behaviour and decrease antisocial behaviour. Methods/design This protocol paper describes an ongoing population-based randomized controlled trial (RCT) of high-risk 4 year-olds attending well-child clinics in Turku, Finland and environs to examine the effectiveness of the Strongest Families Smart Website intervention compared to an Education Control condition. Randomization consists of a 1:1 ratio for intervention versus the education group, stratified by the child’s sex. The participants randomized to the intervention group receive access to the Strongest Families Smart Website and weekly telephone coaching sessions. The participants randomized to the Education Control condition receive access to a static website with parenting tips. Children are followed using

Remote population-based intervention for disruptive behavior at age four: study protocol for a randomized trial of Internet-assisted parent training (Strongest Families Finland-Canada).

Science.gov (United States)

McGrath, Patrick J; Sourander, Andre; Lingley-Pottie, Patricia; Ristkari, Terja; Cunningham, Charles; Huttunen, Jukka; Filbert, Katharine; Aromaa, Minna; Corkum, Penny; Hinkka-Yli-Salomäki, Susanna; Kinnunen, Malin; Lampi, Katja; Penttinen, Anne; Sinokki, Atte; Unruh, Anita; Vuorio, Jenni; Watters, Carolyn

2013-10-21

Oppositional Defiant Disorder (ODD) is characterized by angry and noncompliant behaviour. It is the most common disruptive behaviour disorder (DBD), with prevalence estimates of 6-9% for preschoolers and is closely linked to several long-term difficulties, including disorders of conduct, mood, anxiety, impulse-control, and substance abuse. ODD in children is related to parental depression, family dysfunction, and impairments in parental work performance. Children displaying early DBDs exhibit more symptoms of greater severity, more frequent offences, and commit more serious crimes later in life. The goal of the Strongest Families Finland Canada (SFFC) Smart Website intervention research program is to develop and evaluate an affordable, accessible, effective secondary prevention parent training program for disruptive behaviour in preschoolers to prevent the negative sequelae of ODD. Strongest Families is an 11-session program with two booster sessions that focuses on teaching skills to: strengthen parent-child relationships; reinforce positive behaviour; reduce conflict; manage daily transitions; plan for potentially problematic situations; promote emotional regulation and pro-social behaviour and decrease antisocial behaviour. This protocol paper describes an ongoing population-based randomized controlled trial (RCT) of high-risk 4 year-olds attending well-child clinics in Turku, Finland and environs to examine the effectiveness of the Strongest Families Smart Website intervention compared to an Education Control condition. Randomization consists of a 1:1 ratio for intervention versus the education group, stratified by the child's sex. The participants randomized to the intervention group receive access to the Strongest Families Smart Website and weekly telephone coaching sessions. The participants randomized to the Education Control condition receive access to a static website with parenting tips. Children are followed using parental and daycare teacher measures

The LADM based on INTERLIS

NARCIS (Netherlands)

Germann, M.; Kaufmann, J.; Lemmen, C.H.J.; Van Oosterom, P.J.M.; De Zeeuw, K.

2015-01-01

Both the conceptual schema language INTERLIS and the land administration domain model (LADM) share the same model driven architecture (MDA) principles. In this paper we explore how INTERLIS and LADM complement each other in actual implementation of land administration system based on the LADM using

Cavilaciones sobre el interés simple

OpenAIRE

Leonor Cabeza de Vergara

2010-01-01

Como producto de las reflexiones sobre la conceptualización del interés simple surgieron dos preguntas a nivel de clase: ¿Por qué, bajo la modalidad del interés simple, el presente de cada una de las cuotas constantes vencidas no es igual al presente de la anualidad vencida?, y ¿Qué porción de una cuota vencida bajo el interés simple se asigna a interés y a capital? Para trabajar estos interrogantes se partió de un caso práctico y con el soporte conceptual de interés simple, series, serie arm...

Cross dimerization of amyloid-β and αsynuclein proteins in aqueous environment: a molecular dynamics simulations study.

Directory of Open Access Journals (Sweden)

Jaya C Jose

Full Text Available Self-assembly of the intrinsically unstructured proteins, amyloid beta (Aβ and alpha synclein (αSyn, are associated with Alzheimer's Disease, and Parkinson's and Lewy Body Diseases, respectively. Importantly, pathological overlaps between these neurodegenerative diseases, and the possibilities of interactions between Aβ and αSyn in biological milieu emerge from several recent clinical reports and in vitro studies. Nevertheless, there are very few molecular level studies that have probed the nature of spontaneous interactions between these two sequentially dissimilar proteins and key characteristics of the resulting cross complexes. In this study, we have used atomistic molecular dynamics simulations to probe the possibility of cross dimerization between αSyn1-95 and Aβ1-42, and thereby gain insights into their plausible early assembly pathways in aqueous environment. Our analyses indicate a strong probability of association between the two sequences, with inter-protein attractive electrostatic interactions playing dominant roles. Principal component analysis revealed significant heterogeneity in the strength and nature of the associations in the key interaction modes. In most, the interactions of repeating Lys residues, mainly in the imperfect repeats 'KTKEGV' present in αSyn1-95 were found to be essential for cross interactions and formation of inter-protein salt bridges. Additionally, a hydrophobicity driven interaction mode devoid of salt bridges, where the non-amyloid component (NAC region of αSyn1-95 came in contact with the hydrophobic core of Aβ1-42 was observed. The existence of such hetero complexes, and therefore hetero assembly pathways may lead to polymorphic aggregates with variations in pathological attributes. Our results provide a perspective on development of therapeutic strategies for preventing pathogenic interactions between these proteins.

Factors Predicting Inter-Ethnic Friendships at the Workplace

Directory of Open Access Journals (Sweden)

Intan H. M. Hashim

2012-12-01

Full Text Available This study explored factors that may contribute to inter-ethnic friendships, both in terms of quantity and satisfaction with those friendships. Participants were 200 working adults who were studying part-time in a long-distance program in a university in Malaysia. In general, demographic factors (gender, ethnicity, education, and income had no significant relationships with number of inter-ethnic friends and satisfaction people had with inter-ethnic friendships. Ethnic identity and stress at work also did not have significant relationships with number of inter-ethnic friends. However, they were significantly related to satisfaction with inter-ethnic friendships. People with higher ethnic identification were more satisfied with inter-ethnic friendships whereas people with more stress at work reported lower satisfaction with inter-ethnic friendships.

Molecular dynamics of Middle East Respiratory Syndrome Coronavirus (MERS CoV) fusion heptad repeat trimers

KAUST Repository

Kandeel, Mahmoud

2018-05-17

Structural studies related to Middle East Respiratory Syndrome Coronavirus (MERS CoV) infection process are so limited. In this study, molecular dynamics (MD) simulation was carried out to unravel changes in the MERS CoV heptad repeat domains (HRs) and factors affecting fusion state HR stability. Results indicated that HR trimer is more rapidly stabilized, having stable system energy and lowest root mean square deviations (RMSDs). While trimers were the predominant active form of CoVs HR, monomers were also discovered in both of viral and cellular membranes. In order to find the differences between S2 monomer and trimer molecular dynamics, S2 monomer were modelled and subjected to MD simulation. In contrast to S2 trimer, S2 monomer was unstable, having high RMSDs with major drifts above 8 Å. Fluctuation of HR residue positions revealed major changes in the C-terminal of HR2 and the linker coil between HR1 and HR2 in both monomer and trimer. Hydrophobic residues at the “a” and “d” positions of HR helices stabilize the whole system, having minimal changes in RMSD. The global distance test and contact area difference scores support instability of MERS CoV S2 monomer. Analysis of HR1-HR2 inter-residue contacts and interaction energy revealed three different energy scales along HR helices. Two strong interaction energies were identified at the start of the HR2 helix and at the C-terminal of HR2. The identified critical residues by MD simulation and residues at a and d position of HR helix were strong stabilizers of HRs recognition.

Optimal contact definition for reconstruction of Contact Maps

Directory of Open Access Journals (Sweden)

Stehr Henning

2010-05-01

Full Text Available Abstract Background Contact maps have been extensively used as a simplified representation of protein structures. They capture most important features of a protein's fold, being preferred by a number of researchers for the description and study of protein structures. Inspired by the model's simplicity many groups have dedicated a considerable amount of effort towards contact prediction as a proxy for protein structure prediction. However a contact map's biological interest is subject to the availability of reliable methods for the 3-dimensional reconstruction of the structure. Results We use an implementation of the well-known distance geometry protocol to build realistic protein 3-dimensional models from contact maps, performing an extensive exploration of many of the parameters involved in the reconstruction process. We try to address the questions: a to what accuracy does a contact map represent its corresponding 3D structure, b what is the best contact map representation with regard to reconstructability and c what is the effect of partial or inaccurate contact information on the 3D structure recovery. Our results suggest that contact maps derived from the application of a distance cutoff of 9 to 11Å around the Cβ atoms constitute the most accurate representation of the 3D structure. The reconstruction process does not provide a single solution to the problem but rather an ensemble of conformations that are within 2Å RMSD of the crystal structure and with lower values for the pairwise average ensemble RMSD. Interestingly it is still possible to recover a structure with partial contact information, although wrong contacts can lead to dramatic loss in reconstruction fidelity. Conclusions Thus contact maps represent a valid approximation to the structures with an accuracy comparable to that of experimental methods. The optimal contact definitions constitute key guidelines for methods based on contact maps such as structure prediction through

Droplets and the three-phase contact line at the nano-scale. Statics and dynamics

Science.gov (United States)

Yatsyshin, Petr; Sibley, David; Savva, Nikos; Kalliadasis, Serafim

2014-11-01

Understanding the behaviour of the solid-liquid-vapour contact line at the scale of several tens of molecular diameters is important in wetting hydrodynamics with applications in micro- and nano-fluidics, including the design of lab-on-a-chip devices and surfaces with specific wetting properties. Due to the fluid inhomogeneity at the nano-scale, the application of continuum-mechanical approaches is limited, and a natural way to remedy this is to seek descriptions accounting for the non-local molecular-level interactions. Density Functional Theory (DFT) for fluids offers a statistical-mechanical framework based on expressing the free energy of the fluid-solid pair as a functional of the spatially varying fluid density. DFT allows us to investigate small drops deposited on planar substrates whilst keeping track of the microscopic structural details of the fluid. Starting from a model of intermolecular forces, we systematically obtain interfaces, surface tensions, and the microscopic contact angle. Using a dynamic extension of equilibrium DFT, we investigate the diffusion-driven evolution of the three-phase contact line to gain insight into the dynamic behaviour of the microscopic contact angle, which is still under debate.

Contact area of rough spheres: Large scale simulations and simple scaling laws

Energy Technology Data Exchange (ETDEWEB)

Pastewka, Lars, E-mail: lars.pastewka@kit.edu [Institute for Applied Materials & MicroTribology Center muTC, Karlsruhe Institute of Technology, Engelbert-Arnold-Straße 4, 76131 Karlsruhe (Germany); Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, Maryland 21218 (United States); Robbins, Mark O., E-mail: mr@pha.jhu.edu [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, Maryland 21218 (United States)

2016-05-30

We use molecular simulations to study the nonadhesive and adhesive atomic-scale contact of rough spheres with radii ranging from nanometers to micrometers over more than ten orders of magnitude in applied normal load. At the lowest loads, the interfacial mechanics is governed by the contact mechanics of the first asperity that touches. The dependence of contact area on normal force becomes linear at intermediate loads and crosses over to Hertzian at the largest loads. By combining theories for the limiting cases of nominally flat rough surfaces and smooth spheres, we provide parameter-free analytical expressions for contact area over the whole range of loads. Our results establish a range of validity for common approximations that neglect curvature or roughness in modeling objects on scales from atomic force microscope tips to ball bearings.

Contact area of rough spheres: Large scale simulations and simple scaling laws

Science.gov (United States)

Pastewka, Lars; Robbins, Mark O.

2016-05-01

We use molecular simulations to study the nonadhesive and adhesive atomic-scale contact of rough spheres with radii ranging from nanometers to micrometers over more than ten orders of magnitude in applied normal load. At the lowest loads, the interfacial mechanics is governed by the contact mechanics of the first asperity that touches. The dependence of contact area on normal force becomes linear at intermediate loads and crosses over to Hertzian at the largest loads. By combining theories for the limiting cases of nominally flat rough surfaces and smooth spheres, we provide parameter-free analytical expressions for contact area over the whole range of loads. Our results establish a range of validity for common approximations that neglect curvature or roughness in modeling objects on scales from atomic force microscope tips to ball bearings.

Potential relationship between phenotypic and molecular characteristics in revealing livestock-associated Staphylococcus aureus in Chinese humans without occupational livestock contact

Directory of Open Access Journals (Sweden)

Yanping Fan

2016-09-01

Full Text Available While some studies have defined Staphylococcus aureus based on its clonal complex and resistance pattern, few have explored the relations between the genetic lineages and antibiotic resistance patterns and immune evasion cluster (IEC genes. Our aim was to investigate the potential relationship between phenotypic and molecular characteristics so as to reveal livestock-associated S. aureus in humans. The study participants were interviewed, and they provided two nasal swabs for S. aureus analysis. All S. aureus and methicillin-resistant S. aureus (MRSA were tested for antibiotic susceptibility, multilocus sequence type and IEC genes. Of the 1162 participants, 9.3% carried S. aureus, including MRSA (1.4% and multidrug-resistant S. aureus (MDRSA, 2.8%. The predominant multidrug-resistant pattern among MDRSA isolates was nonsusceptibility to erythromycin, clindamycin and tetracycline. The most common S. aureus genotypes were ST7, ST6, ST188 and ST59, and the predominant MRSA genotype was ST7. Notably, the livestock-associated S. aureus isolates (IEC-negative CC9, IEC-negative tetracycline-resistant CC398, and IEC-negative tetracycline-resistant CC5 were found in people with no occupational livestock contact. These findings reveal a potential relationship between S. aureus CCs and IEC genes and antibiotic resistance patterns in defining livestock-associated S. aureus in humans and support growing concern about the potential livestock-to-human transmission of livestock-associated S. aureus by non-occupational livestock contact.

Hubbard-Stratonovich-like Transformations for Few-Body Inter-actions

Directory of Open Access Journals (Sweden)

Körber Christopher

2018-01-01

Full Text Available Through the development of many-body methodology and algorithms, it has become possible to describe quantum systems composed of a large number of particles with great accuracy. Essential to all these methods is the application of auxiliary fields via the Hubbard-Stratonovich transformation. This transformation effectively reduces two-body interactions to interactions of one particle with the auxiliary field, thereby improving the computational scaling of the respective algorithms. The relevance of collective phenomena and interactions grows with the number of particles. For many theories, e.g. Chiral Perturbation Theory, the inclusion of three-body forces has become essential in order to further increase the accuracy on the many-body level. In this proceeding, the an-alytical framework for establishing a Hubbard-Stratonovich-like transformation, which allows for the systematic and controlled inclusion of contact three-and more-body inter-actions, is presented.

Radiation influence on heterogenous processes in stainless steel contact with sea-water

International Nuclear Information System (INIS)

Agayev, T.N.; Garibov, A.A.; Velibekova, G.Z.; Aliyev, A.Q.; Aliyev, S.M.

2005-01-01

Full text: Austenitic stainless steel (s.s.) with Cr content 16 %, Ni - 15 % is widely used in nuclear reactors as construction material, for fuel cladding production and also is used in oil and gas production and transportation. They possess comparatively large section of slow neutron capture and as a result high corrosion resistance. In real exploitation condition of nuclear reactors s.s. are exposed to ionizing radiation influence in contact of different media. That's why during their corrosion and destruction processes the surface defect formation processes and further heterogenous processes with their participation are of great importance. The research results of mechanism during radiation-heterogenous processes in nuclear reactor stainless steel contact with sea-water under the influence of γ-radiation in temperature interval 300-1074 K are represented in the given work. Radiolytic processes in water are comprehensively studied and therefore it was taken as model system for dating the surface defects and secondary electrons emitted from metal. The same model system was applied also in sea-water radiolysis processes. It's been established that radiation processes in s.s. lead to molecular hydrogen yield increase and at T=300 K up to 6.5 molec./100 eV. With the temperature increase molecular hydrogen yield increase up to 25.3 molec./100 eV at T≤773 K. During the further temperature increase up to 1073 K radiation constituent of radiation-thermal process in comparison with thermal becomes unnoticeable and W T (H 2 )≅W p (H 2 ). The kinetics of oxide phase formation of investigated sample surface in the result of thermal and radiation-thermal processes in their contact with sea-water has been studied. At that it's been shown that radiation leads to protective oxidation process rate increase and promotes the beginning of stainless steel destruction oxidation in contact with sea-water. At T≥573 K insoluble oxide phase is formed on metal surface that promotes

Contact angle and local wetting at contact line.

Science.gov (United States)

Li, Ri; Shan, Yanguang

2012-11-06

This theoretical study was motivated by recent experiments and theoretical work that had suggested the dependence of the static contact angle on the local wetting at the triple-phase contact line. We revisit this topic because the static contact angle as a local wetting parameter is still not widely understood and clearly known. To further clarify the relationship of the static contact angle with wetting, two approaches are applied to derive a general equation for the static contact angle of a droplet on a composite surface composed of heterogeneous components. A global approach based on the free surface energy of a thermodynamic system containing the droplet and solid surface shows the static contact angle as a function of local surface chemistry and local wetting state at the contact line. A local approach, in which only local forces acting on the contact line are considered, results in the same equation. The fact that the local approach agrees with the global approach further demonstrates the static contact angle as a local wetting parameter. Additionally, the study also suggests that the wetting described by the Wenzel and Cassie equations is also the local wetting of the contact line rather than the global wetting of the droplet.

[Sport injuries in full contact and semi-contact karate].

Science.gov (United States)

Greier, K; Riechelmann, H; Ziemska, J

2014-03-01

Karate enjoys great popularity both in professional and recreational sports and can be classified into full, half and low contact styles. The aim of this study was the analysis of sports injuries in Kyokushinkai (full contact) and traditional Karate (semi-contact). In a retrospective study design, 215 active amateur karateka (114 full contact, 101 semi-contact) were interviewed by means of a standardised questionnaire regarding typical sport injuries during the last 36 months. Injuries were categorised into severity grade I (not requiring medical treatment), grade II (single medical treatment), grade III (several outpatient medical treatments) and grade IV (requiring hospitalisation). In total, 217 injuries were reported in detail. 125 injuries (58%) occurred in full contact and 92 (42%) in semi-contact karate. The time related injury rate of full contact karateka was 1.9/1000 h compared to 1.3/1000 h of semi-contact karateka (p injuries were musculoskeletal contusions (33% full contact, 20% semi-contact), followed by articular sprains with 19% and 16%. The lower extremity was affected twice as often in full contact (40%) as in semi-contact (20%) karate. Training injuries were reported by 80% of the full contact and 77% of the semi-contact karateka. Most injuries, both in training and competition, occurred in kumite. 75% of the reported injuries of full contact and 70% of semi-contact karateka were classified as low grade (I or II). The high rate of injuries during training and kumite (sparring) points to specific prevention goals. The emphasis should be put on proprioceptive training and consistent warm-up. In the actual competition the referees play a vital role regarding prevention. © Georg Thieme Verlag KG Stuttgart · New York.

Nanoscale molecular communication networks: a game-theoretic perspective

Science.gov (United States)

Jiang, Chunxiao; Chen, Yan; Ray Liu, K. J.

2015-12-01

Currently, communication between nanomachines is an important topic for the development of novel devices. To implement a nanocommunication system, diffusion-based molecular communication is considered as a promising bio-inspired approach. Various technical issues about molecular communications, including channel capacity, noise and interference, and modulation and coding, have been studied in the literature, while the resource allocation problem among multiple nanomachines has not been well investigated, which is a very important issue since all the nanomachines share the same propagation medium. Considering the limited computation capability of nanomachines and the expensive information exchange cost among them, in this paper, we propose a game-theoretic framework for distributed resource allocation in nanoscale molecular communication systems. We first analyze the inter-symbol and inter-user interference, as well as bit error rate performance, in the molecular communication system. Based on the interference analysis, we formulate the resource allocation problem as a non-cooperative molecule emission control game, where the Nash equilibrium is found and proved to be unique. In order to improve the system efficiency while guaranteeing fairness, we further model the resource allocation problem using a cooperative game based on the Nash bargaining solution, which is proved to be proportionally fair. Simulation results show that the Nash bargaining solution can effectively ensure fairness among multiple nanomachines while achieving comparable social welfare performance with the centralized scheme.

Safety assessment of inter-channel / inter-system digital communications: A defensive measures approach

International Nuclear Information System (INIS)

Thuy, N. N. Q.

2006-01-01

Inappropriately designed inter-channel and inter-system digital communications could initiate common cause failure of multiple channels or multiple systems. Defensive measures were introduced in EPRI report TR-1002835 (Guideline for Performing Defense-in-Depth and Diversity Assessments for Digital Upgrades) to assess, on a deterministic basis, the susceptibility of digital systems architectures to common-cause failures. This paper suggests how this approach could be applied to assess inter-channel and inter-system digital communications from a safety standpoint. The first step of the approach is to systematically identify the so called 'influence factors' that one end of the data communication path can have on the other. Potential factors to be considered would typically include data values, data volumes and data rates. The second step of the approach is to characterize the ways possible failures of a given end of the communication path could affect these influence factors (e.g., incorrect data values, excessive data rates, time-outs, incorrect data volumes). The third step is to analyze the designed-in measures taken to guarantee independence of the other end. In addition to classical error detection and correction codes, typical defensive measures are one-way data communication, fixed-rate data communication, fixed-volume data communication, validation of data values. (authors)

4-[(1E)-3-(2,6-Dichloro-3-fluoro-phen-yl)-3-oxoprop-1-en-1-yl]benzonitrile.

Science.gov (United States)

Praveen, Aletti S; Yathirajan, Hemmige S; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard

2012-05-01

In the title mol-ecule, C(16)H(8)Cl(2)FNO, the benzene rings form a dihedral angle of 78.69 (8)°. The F atom is disordered over two positions in a 0.530 (3):0.470 (3) ratio. The crystal packing exhibits π-π inter-actions between dichloro-substituted rings [centroid-centroid distance = 3.6671 (10) Å] and weak inter-molecular C-H⋯F contacts.

Measurement and understanding of single-molecule break junction rectification caused by asymmetric contacts

International Nuclear Information System (INIS)

Wang, Kun; Zhou, Jianfeng; Hamill, Joseph M.; Xu, Bingqian

2014-01-01

The contact effects of single-molecule break junctions on rectification behaviors were experimentally explored by a systematic control of anchoring groups of 1,4-disubstituted benzene molecular junctions. Single-molecule conductance and I-V characteristic measurements reveal a strong correlation between rectifying effects and the asymmetry in contacts. Analysis using energy band models and I-V calculations suggested that the rectification behavior is mainly caused by asymmetric coupling strengths at the two contact interfaces. Fitting of the rectification ratio by a modified Simmons model we developed suggests asymmetry in potential drop across the asymmetric anchoring groups as the mechanism of rectifying I-V behavior. This study provides direct experimental evidence and sheds light on the mechanisms of rectification behavior induced simply by contact asymmetry, which serves as an aid to interpret future single-molecule electronic behavior involved with asymmetric contact conformation

Characteristics and bioactivities of different molecular weight polysaccharides from camellia seed cake.

Science.gov (United States)

Xu, Zhou; Li, Xu; Feng, Shiling; Liu, Jing; Zhou, Lijun; Yuan, Ming; Ding, Chunbang

2016-10-01

Four polysaccharides, namely COP-1, COP-2, COP-3 and COP-4, were ultrafiltrated from crud Camellia oleifera seed cake polysaccharides (COP-c), purified, and characterized, including the determination of antioxidant and antiproliferative activities. Their molecular weights were 7.9, 36, 83 and 225kDa, respectively. All COPs showed the similar FT-IR spectrums, but significant differentials in monosaccharide components. COP-2 exhibited the highest radical scavenging abilities. COP-1 has the strongest metal chelating capabilities. Although with higher molecular weight, COP-4 showed the poorest antioxidant abilities. These results suggested appreciate molecular weight COP possessed a better antioxidant activities. Additionally, all COPs had non-significant antiproliferative abilities in HaLa and HepG2 cells. Copyright © 2016 Elsevier B.V. All rights reserved.

Self-Assembly of Molecular Threads into Reversible Gels

Science.gov (United States)

Sayar, Mehmet; Stupp, Samuel I.

2001-03-01

Reversible gels formed by low concentrations of molecular gelators that self-assemble into fibers with molecular width and extremely long length have been studied via Monte Carlo simulations. The gelators of interest have two kinds of interactions, one governs self-assembly into fibers and the other provides inter-fiber connectivity to drive the formation of a network. The off-lattice Monte Carlo simulation presented here is based on a point particle representation of gelators. In this model each particle can form only two strong bonds, that enable linear fiber formation, but a variable number of weak bonds which provide inter-fiber connectivity. The gel formation has been studied as a function of concentration of monomers, the strength of interactions, number of bonding sites per particle for weak interactions, and the stiffness of the fibers. The simulation results are compared with two experimental systems synthesized in our group in order to understand gelation mechanisms.

Contact system activation and high thrombin generation in hyperthyroidism.

Science.gov (United States)

Kim, Namhee; Gu, Ja-Yoon; Yoo, Hyun Ju; Han, Se Eun; Kim, Young Il; Nam-Goong, Il Sung; Kim, Eun Sook; Kim, Hyun Kyung

2017-05-01

Hyperthyroidism is associated with increased thrombotic risk. As contact system activation through formation of neutrophil extracellular traps (NET) has emerged as an important trigger of thrombosis, we hypothesized that the contact system is activated along with active NET formation in hyperthyroidism and that their markers correlate with disease severity. In 61 patients with hyperthyroidism and 40 normal controls, the levels of coagulation factors (fibrinogen, and factor VII, VIII, IX, XI and XII), D-dimer, thrombin generation assay (TGA) markers, NET formation markers (histone-DNA complex, double-stranded DNA and neutrophil elastase) and contact system markers (activated factor XII (XIIa), high-molecular-weight kininogen (HMWK), prekallikrein and bradykinin) were measured. Patients with hyperthyroidism showed higher levels of fibrinogen (median (interquartile range), 315 (280-344) vs 262 (223-300), P  = 0.001), D-dimer (103.8 (64.8-151.5) vs 50.7 (37.4-76.0), P  hyperthyroidism's contribution to coagulation and contact system activation. Free T4 was significantly correlated with factors VIII and IX, D-dimer, double-stranded DNA and bradykinin. This study demonstrated that contact system activation and abundant NET formation occurred in the high thrombin generation state in hyperthyroidism and were correlated with free T4 level. © 2017 European Society of Endocrinology.

Management accounting as the inter-organisational boundary

DEFF Research Database (Denmark)

Jakobsen, Morten

2010-01-01

Purpose - The literature on managing inter-organisational relationships typically suggests managing these relationships based on the formalised exchange of information across the organisational boundary with due respect to trust build-up through successive interactions. This article argues...... that a focus on trust reduces the flexibility and accessibility of resources and hence ruins the advantages of inter-organisational relationships. The article focuses on power as a means for absorbing uncertainty when managing inter-organisational relationships. Methodology - The article is based on findings...... from a case study of inter-organisational relationships. Governmentality is used as a framework for analysing the practise of managing inter-organisational relationships. Findings - A number of representations are employed along the boundary between the case study parties and thereby the boundary...

Contact and Non-contact Measurements of Grinding Pins

Directory of Open Access Journals (Sweden)

Magdziak Marek

2015-01-01

Full Text Available The paper presents the results of contact and non-contact measurements of external profiles of selected grinding pins. The measurements were conducted in order to choose the appropriate measuring technique in the case of the considered measurement task. In the case of contact measurements the coordinate measuring machine ACCURA II was applied. The used coordinate measuring machine was equipped with the contact scanning probe VAST XT and the Calypso inspection software. Contact coordinate measurements were performed by using of different measurement strategies. The applied strategies included different scanning velocities and distances between measured points. Non-contact measurements were conducted by means of the tool presetter produced by the Mahr company. On the basis of gained results the guidelines concerning measurements of grinding pins were formulated. The measurements of analyzed grinding pins performed by means of the non-contact measuring system are characterized by higher reproducibility than the contact measurements. The low reproducibility of contact measurements may be connected with the inaccuracy of the selected coordinate measuring machine and the measuring probe, the measurement parameters and environmental conditions in the laboratory where the coordinate measuring machine is located. Moreover, the paper presents the possible application of results of conducted investigations. The results of non-contact measurements can be used in the simulation studies of grinding processes. The simulations may reduce the costs of machining processes.

Effects of contact cap dimension on dry adhesion of bioinspired mushroom-shaped surfaces

Science.gov (United States)

Wang, Yue; Shao, Jinyou; Ding, Yucheng; Li, Xiangming; Tian, Hongmiao; Hu, Hong

2015-03-01

Dry adhesion observed in small creatures, such as spiders, insects, and geckos, has many great advantages such as repeatability and strong adhesiveness. In order to mimic these unique performances, fibrillar surface with a mushroom shaped end has drawn lots of attentions because of its advantage in efficiently enhancing adhesion compared with other sphere or simple flat ends. Here, in order to study the effects of contact cap dimension on adhesion strength, patterned surfaces of mushroom-shaped micropillars with differing cap diameters are fabricated based on the conventional photolithography and molding. The normal adhesion strength of these dry adhesives with varying cap diameters is measured with home-built equipment. The strength increases with the rise of cap diameter, and interestingly it becomes strongest when the mushroom caps join together.

Synthesis and properties of aqueous polyurethane dispersions: Influence of molecular weight of polyethylene glycol

Energy Technology Data Exchange (ETDEWEB)

Mumtaz, Fatima; Zuber, Mohammad; Zia, Khalid Mahmood [Government College University, Faisalabad (Pakistan); Jamil, Tahir [University of the Punjab, Lahore (Pakistan); Hussain, Rizwan [National Engineering and Scientific Commission (NESCOM), Islamabad (Pakistan)

2013-12-15

Aqueous polyurethane dispersions (PUDs) have recently emerged as important alternatives to their solvent-based counterparts for various applications due to increasing health and environmental awareness. A series of aqueous polyurethane dispersions containing carboxylate anion as hydrophilic pendant groups were synthesized through step growth polymerization reaction using hexamethylene diisocyanate (HDI), 1,4-butanediol (1,4-BDO), dimethylol propionic acid (DMPA) and polyethylene glycol (PEG) of different molecular weight. Effect of PEG molecular weight was investigated on molecular structure, contact angle measurement, and physical and adhesive properties of PU emulsions. Fourier transform infrared spectroscopy (FT-IR) was used to check the completion of polymerization reaction. Contact angle measurement indicated that the hydrophilicity of polymer increases by increasing molecular weight of PEG with a corresponding decrease in contact angle. Results of T-peel test showed a decrease in peel strength by increasing molecular weight of PEG. Moreover, solid contents%, drying time and storage stability suggested fast drying properties and greater stability of aqueous PU dispersions.

Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions

KAUST Repository

Wu, Kunlin

2013-01-01

The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles quantum transport simulations. For all the junctions, the calculated transition voltage at positive polarity is in quantitative agreement with the experimental values and shows weak dependence on alterations of the Au-phenyl contact. When compared to the strong coupling at the Au-S contact, which dominates the alignment of various molecular orbitals with respect to the electrode Fermi level, the coupling at the Au-phenyl contact produces only a weak perturbation. Therefore, variations of the Au-phenyl contact can only have a minor influence on the transition voltage. These findings not only provide an explanation to the uniformity in the transition voltages found for π-conjugated molecules measured with different experimental methods, but also demonstrate the advantage of transition voltage spectroscopy as a tool for determining the positions of molecular levels in molecular devices. © 2013 AIP Publishing LLC.

Inter-organisational response to disasters.

Science.gov (United States)

Paturas, James L; Smith, Stewart R; Albanese, Joseph; Waite, Geraldine

2016-01-01

Inter-organisational communication failures during times of real-world disasters impede the collaborative response of agencies responsible for ensuring the public's health and safety. In the best of circumstances, communications across jurisdictional boundaries are ineffective. In times of crisis, when communities are grappling with the impact of a disaster, communications become critically important and more complex. Important factors for improving inter-organisational communications are critical thinking and problem-solving skills; inter-organisational relationships; as well as strategic, tactical and operational communications. Improving communication, critical thinking, problem-solving and decision-making requires a review of leadership skills. This discussion begins with an analysis of the existing disaster management research and moves to an examination of the importance of inter-organisational working relationships. Before a successful resolution of a disaster by multiple levels of first responders, the group of organisations must have a foundation of trust, collegiality, flexibility, expertise, openness, relational networking and effective communications. Leaders must also be prepared to improve leadership skills through continual development in each of these foundational areas.

Geographically separate outbreaks of shigellosis in Auckland, New Zealand, linked by molecular subtyping to cases returning from Samoa.

Science.gov (United States)

Hill, Philip C; Hicking, John; Bennett, Jennifer M; Mohammed, Azeem; Stewart, Joanna M; Simmons, Greg

2002-06-21

To investigate simultaneous outbreaks of Shigella sonnei gastroenteritis occurring in February 2001 at a health camp for socially deprived children and an elderly care facility. Those with symptoms were interviewed using a standardised questionnaire. Cases were defined as having at least three loose stools over a 24 hour period and stool samples requested. A case-control study investigating routes of transmission was performed at the health camp. Environmental investigations of food safety and hygiene were conducted at each facility. At the camp, 15 (37%) students and 15 (28%) staff met case criteria. Contact with human faeces (OR 4.0; 95% confidence interval 1.0-16.3; p = 0.05) and, for staff, eating camp food (OR 6.9; 1.0-5.0; p = 0.06) were shown to be independent risk factors for illness. At the elderly care facility, four (19%) residents and four (25%) staff met case criteria. Molecular subtyping confirmed that the outbreaks were related to each other and to other cases in travellers returning from Samoa to Auckland and other New Zealand cities over a four month period. Molecular subtyping is of considerable use in communicable disease investigation, providing strong evidence for links between outbreaks. With expanded technological capability, New Zealand could perform routine molecular subtyping of selected organisms to improve the detection and the investigation of regional and inter-regional outbreaks of infection.

Automated setpoint adjustment for biological contact mode atomic force microscopy imaging

International Nuclear Information System (INIS)

Casuso, Ignacio; Scheuring, Simon

2010-01-01

Contact mode atomic force microscopy (AFM) is the most frequently used AFM imaging mode in biology. It is about 5-10 times faster than oscillating mode imaging (in conventional AFM setups), and provides topographs of biological samples with sub-molecular resolution and at a high signal-to-noise ratio. Unfortunately, contact mode imaging is sensitive to the applied force and intrinsic force drift: inappropriate force applied by the AFM tip damages the soft biological samples. We present a methodology that automatically searches for and maintains high resolution imaging forces. We found that the vertical and lateral vibrations of the probe during scanning are valuable signals for the characterization of the actual applied force by the tip. This allows automated adjustment and correction of the setpoint force during an experiment. A system that permanently performs this methodology steered the AFM towards high resolution imaging forces and imaged purple membrane at molecular resolution and live cells at high signal-to-noise ratio for hours without an operator.

Inter-individual Differences in Heart Rate Variability Are Associated with Inter-individual Differences in Empathy and Alexithymia

Directory of Open Access Journals (Sweden)

Alexander Lischke

2018-02-01

Full Text Available In the present study, we investigated whether inter-individual differences in vagally mediated heart rate variability (vmHRV would be associated with inter-individual differences in empathy and alexithymia. To this end, we determined resting state HF-HRV in 90 individuals that also completed questionnaires assessing inter-individual differences in empathy and alexithymia. Our categorical and dimensional analyses revealed that inter-individual differences in HF-HRV were differently associated with inter-individual differences in empathy and alexithymia. We found that individuals with high HF-HRV reported more empathy and less alexithymia than individuals with low HF-HRV. Moreover, we even found that an increase in HF-HRV was associated with an increase in empathy and a decrease in alexithymia across all participants. Taken together, these findings indicate that individuals with high HF-HRV are more empathetic and less alexithymic than individuals with low HF-HRV. These differences in empathy and alexithymia may explain why individuals with high HF-HRV are more successful in sharing and understanding the mental and emotional states of others than individuals with low HF-HRV.

Intensity modulated proton therapy and its sensitivity to treatment uncertainties 2: the potential effects of inter-fraction and inter-field motions

International Nuclear Information System (INIS)

Lomax, A J

2008-01-01

Simple tools for studying the effects of inter-fraction and inter-field motions on intensity modulated proton therapy (IMPT) plans have been developed, and have been applied to both 3D and distal edge tracking (DET) IMPT plans. For the inter-fraction motion, we have investigated the effects of misaligned density heterogeneities, whereas for the inter-field motion analysis, the effects of field misalignment on the plans have been assessed. Inter-fraction motion problems have been analysed using density differentiated error (DDE) distributions, which specifically show the additional problems resulting from misaligned density heterogeneities for proton plans. Likewise, for inter-field motion, we present methods for calculating motion differentiated error (MDE) distributions. DDE and MDE analysis of all plans demonstrate that the 3D approach is generally more robust to both inter-fraction and inter-field motions than the DET approach, but that strong in-field dose gradients can also adversely affect a plan's robustness. An important additional conclusion is that, for certain IMPT plans, even inter-fraction errors cannot necessarily be compensated for by the use of a simple PTV margins, implying that more sophisticated tools need to be developed for uncertainty management and assessment for IMPT treatments at the treatment planning level

Siloxanes in silicone products intended for food contact

DEFF Research Database (Denmark)

Cederberg, Tommy Licht; Jensen, Lisbeth Krüger

oligomers which might migrate to the food when the product is being used. DTU has proposed two action limits for low molecular weight siloxanes in food contact materials. For the sum of cyclic siloxanes D3 to D8 the limits are 12 mg/kg food for adults and 2 mg/kg food for children. For the sum of cyclic...... siloxanes D3 to D13 and linear siloxanes L3-L13 the limit is 60 mg/kg food. In 49 samples of silicone products intended for food contact from the Norwegian markets content of siloxanes has been measured. Coated paper for baking constituted 8 of the samples and in none of those samples siloxanes were found......Silicone is used in food contact materials due to its excellent physical and chemical properties. It is thermostable and flexible and is used in bakeware and kitchen utensils. Silicone is also used to coat paper to make it water and fat resistant. There is no specific regulation in EU which covers...

Organic light-emitting diodes with direct contact-printed red, green, blue, and white light-emitting layers

Science.gov (United States)

Chen, Sun-Zen; Peng, Shiang-Hau; Ting, Tzu-Yu; Wu, Po-Shien; Lin, Chun-Hao; Chang, Chin-Yeh; Shyue, Jing-Jong; Jou, Jwo-Huei

2012-10-01

We demonstrate the feasibility of using direct contact-printing in the fabrication of monochromatic and polychromatic organic light-emitting diodes (OLEDs). Bright devices with red, green, blue, and white contact-printed light-emitting layers with a respective maximum luminance of 29 000, 29 000, 4000, and 18 000 cd/m2 were obtained with sound film integrity by blending a polymeric host into a molecular host. For the red OLED as example, the maximum luminance was decreased from 29 000 to 5000 cd/m2 as only the polymeric host was used, or decreased to 7000 cd/m2 as only the molecular host was used. The markedly improved device performance achieved in the devices with blended hosts may be attributed to the employed polymeric host that contributed a good film-forming character, and the molecular host that contributed a good electroluminescence character.

Numerical analysis of the non-contacting gas face seals

Science.gov (United States)

Blasiak, S.

2017-08-01

The non-contacting gas face seals are used in high-performance devices where the main requirements are safety and reliability. Compliance with these requirements is made possible by careful research and analysis of physical processes related to, inter alia, fluid flow through the radial gap and ring oscillations susceptible to being housed in the enclosure under the influence of rotor kinematic forces. Elaborating and developing mathematical models describing these phenomena allows for more and more accurate analysis results. The paper presents results of studies on stationary ring oscillations made of different types of materials. The presented results of the research allow to determine which of the materials used causes the greatest amplitude of the vibration of the system fluid film-working rings.

Ultra-short channel GaN high electron mobility transistor-like Gunn diode with composite contact

Energy Technology Data Exchange (ETDEWEB)

Wang, Ying; Yang, Lin' an, E-mail: layang@xidian.edu.cn; Wang, Zhizhe; Chen, Qing; Huang, Yonghong; Dai, Yang; Chen, Haoran; Zhao, Hongliang; Hao, Yue [The State Key Discipline Laboratory of Wide Band Gap Semiconductor Technology, School of Microelectronics, Xidian University, Xi' an 710071 (China)

2014-09-07

We present a numerical analysis on an ultra-short channel AlGaN/GaN HEMT-like planar Gunn diode based on the velocity-field dependence of two-dimensional electron gas (2-DEG) channel accounting for the ballistic electron acceleration and the inter-valley transfer. In particular, we propose a Schottky-ohmic composite contact instead of traditional ohmic contact for the Gunn diode in order to significantly suppress the impact ionization at the anode side and shorten the “dead zone” at the cathode side, which is beneficial to the formation and propagation of dipole domain in the ultra-short 2-DEG channel and the promotion of conversion efficiency. The influence of the surface donor-like traps on the electron domain in the 2-DEG channel is also included in the simulation.

Contact angle of sessile drops in Lennard-Jones systems.

Science.gov (United States)

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

Molecular structure and correlations in liquid D-2-propanol through neutron diffraction

International Nuclear Information System (INIS)

Sahoo, A.; Sarkar, S.; Joarder, R.N.; Krishna, P.S.R.

2003-01-01

Like t-butanol, 2-propanol molecules are quite big with substantial amount of asymmetry in the structure and so the analysis of the neutron diffraction data is tricky. A modified method of analysis, similar to one for liquid t-butanol, enables extraction of the detailed molecular conformation and intermolecular correlations through neutron diffraction. The pre-peak in the structure function, a signature of chain molecular association together with partially identified inter-molecular correlations yield some information about the nature of possible H-bonded molecular clusters in the liquid state. (author)

Probing the nanoscale: the first contact of an impacting drop

KAUST Repository

Li, Erqiang

2015-11-16

When a drop impacts onto a solid surface, the lubrication pressure in the air deforms its bottom into a dimple. This makes the initial contact with the substrate occur not at a point but along a ring, thereby entrapping a central disc of air. We use ultra-high-speed imaging, with 200 ns time resolution, to observe the structure of this first contact between the liquid and a smooth solid surface. For a water drop impacting onto regular glass we observe a ring of microbubbles, due to multiple initial contacts just before the formation of the fully wetted outer section. These contacts are spaced by a few microns and quickly grow in size until they meet, thereby leaving behind a ring of microbubbles marking the original air-disc diameter. On the other hand, no microbubbles are left behind when the drop impacts onto molecularly smooth mica sheets. We thereby conclude that the localized contacts are due to nanometric roughness of the glass surface, and the presence of the microbubbles can therefore distinguish between glass with 10 nm roughness and perfectly smooth glass. We contrast this entrapment topology with the initial contact of a drop impacting onto a film of extremely viscous immiscible liquid, where the initial contact appears to be continuous along the ring. Here, an azimuthal instability occurs during the rapid contraction at the triple line, also leaving behind microbubbles. For low impact velocities the nature of the initial contact changes to one initiated by ruptures of a thin lubricating air film.

Correlation between inter-spin interaction and molecular dynamics of organic radicals in organic 1D nanochannels

Energy Technology Data Exchange (ETDEWEB)

Kobayashi, Hirokazu [Department of Chemistry, College of Humanities and Sciences, Nihon University 3-25-40, Sakura-jo-sui, Setagaya-ku, Tokyo, 156-8550 (Japan)

2015-12-31

One-dimensional (1D) molecular chains of 4-substituted-2,2,6,6-tetramethyl-1-piperidinyloxyl (4-X-TEMPO) radicals were constructed in the crystalline 1D nanochannels of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine (CLPOT) used as a template. The ESR spectra of CLPOT inclusion compounds (ICs) using 4-X-TEMPO were examined on the basis of spectral simulation using EasySpin program package for simulating and fitting ESR spectra. The ESR spectra of [(CLPOT){sub 2}-(TEMPO){sub 1.0}] IC were isotropic in the total range of temperatures. The peak-to-peak line width (ΔB{sub pp}) became monotonically narrower from 2.8 to 1.3 mT with increase in temperature in the range of 4.2–298 K. The effect of the rotational diffusion motion of TEMPO radicals in the CLPOT nanochannels for the inter-spin interaction of the [(CLPOT){sub 2}-(TEMPO){sub 1.0}] IC was found to be smaller than the case of [(TPP){sub 2}−(TEMPO){sub 1.0}] IC (TPP = tris(o-phenylenedioxy)cyclotriphosphazene) reported in our previous study. The ΔB{sub pp} of the [(CLPOT){sub 2}-(TEMPO){sub 1.0}] IC in the whole range of temperatures was much narrower than the estimation to be based on the Van Vleck’s formula for the second moment of the rigid lattice model where the electron spin can be considered as fixed; 11 mT of Gaussian line-width component. This suggests the possibility of exchange narrowing in the 1D organic-radical chains of the [(CLPOT){sub 2}-(TEMPO){sub 1.0}] IC. On the other hand, the ESR spectra of [(CLPOT){sub 2}-(MeO-TEMPO){sub 0.41}] IC (MeO-TEMPO = 4-methoxy-TEMPO) were reproduced by a superposition of major broad isotropic adsorption line and minor temperature-dependent modulated triplet component. This suggests that the IC has the part of 1D organic-radical chains and MeO-TEMPO molecules isolated in the CLPOT nanochannels.

The Compact and Biologically Relevant Structure of Inter-α-inhibitor Is Maintained by the Chondroitin Sulfate Chain and Divalent Cations.

Science.gov (United States)

Scavenius, Carsten; Nikolajsen, Camilla Lund; Stenvang, Marcel; Thøgersen, Ida B; Wyrożemski, Łukasz; Wisniewski, Hans-Georg; Otzen, Daniel E; Sanggaard, Kristian W; Enghild, Jan J

2016-02-26

Inter-α-inhibitor is a proteoglycan of unique structure. The protein consists of three subunits, heavy chain 1, heavy chain 2, and bikunin covalently joined by a chondroitin sulfate chain originating at Ser-10 of bikunin. Inter-α-inhibitor interacts with an inflammation-associated protein, tumor necrosis factor-inducible gene 6 protein, in the extracellular matrix. This interaction leads to transfer of the heavy chains from the chondroitin sulfate of inter-α-inhibitor to hyaluronan and consequently to matrix stabilization. Divalent cations and heavy chain 2 are essential co-factors in this transfer reaction. In the present study, we have investigated how divalent cations in concert with the chondroitin sulfate chain influence the structure and stability of inter-α-inhibitor. The results showed that Mg(2+) or Mn(2+), but not Ca(2+), induced a conformational change in inter-α-inhibitor as evidenced by a decrease in the Stokes radius and a bikunin chondroitin sulfate-dependent increase of the thermodynamic stability. This structure was shown to be essential for the ability of inter-α-inhibitor to participate in extracellular matrix stabilization. In addition, the data revealed that bikunin was positioned adjacent to both heavy chains and that the two heavy chains also were in close proximity. The chondroitin sulfate chain interacted with all protein components and inter-α-inhibitor dissociated when it was degraded. Conventional purification protocols result in the removal of the Mg(2+) found in plasma and because divalent cations influence the conformation and affect function it is important to consider this when characterizing the biological activity of inter-α-inhibitor. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

An elastic-plastic contact model for line contact structures

Science.gov (United States)

Zhu, Haibin; Zhao, Yingtao; He, Zhifeng; Zhang, Ruinan; Ma, Shaopeng

2018-06-01

Although numerical simulation tools are now very powerful, the development of analytical models is very important for the prediction of the mechanical behaviour of line contact structures for deeply understanding contact problems and engineering applications. For the line contact structures widely used in the engineering field, few analytical models are available for predicting the mechanical behaviour when the structures deform plastically, as the classic Hertz's theory would be invalid. Thus, the present study proposed an elastic-plastic model for line contact structures based on the understanding of the yield mechanism. A mathematical expression describing the global relationship between load history and contact width evolution of line contact structures was obtained. The proposed model was verified through an actual line contact test and a corresponding numerical simulation. The results confirmed that this model can be used to accurately predict the elastic-plastic mechanical behaviour of a line contact structure.

Cichlid Fishes in the Angolan Headwaters Region: Molecular Evidence of the Ichthyofaunal Contact between the Cuanza and Okavango-Zambezi Systems

Science.gov (United States)

Musilová, Zuzana; Kalous, Lukáš; Petrtýl, Miloslav; Chaloupková, Petra

2013-01-01

The headwaters of five large African river basins flow through the Bié Plateau in Angola and still remain faunistically largely unexplored. We investigated fish fauna from the Cuanza and Okavango-Zambezi river systems from central Angola. We reconstructed molecular phylogenies of the most common cichlid species from the region, Tilapia sparrmanii and Serranochromis macrocephalus, using both mitochondrial and nuclear markers. We found evidence for ichthyofaunal contact and gene flow between the Cuanza and Okavango-Zambezi watersheds in the Bié Plateau in central Angola. Waterfalls and rapids also appeared to restrict genetic exchange among populations within the Cuanza basin. Further, we found that the Angolan Serranochromis cichlid fishes represent a monophyletic lineage with respect to other haplochromines, including the serranochromines from the Congo and Zambezi rivers. This study represents an important initial step in a biodiversity survey of this extremely poorly explored region, as well as giving further understanding to species distributions and gene flow both between and within river basins. PMID:23724120

Equilibrium contact angle or the most-stable contact angle?

Science.gov (United States)

Montes Ruiz-Cabello, F J; Rodríguez-Valverde, M A; Cabrerizo-Vílchez, M A

2014-04-01

It is well-established that the equilibrium contact angle in a thermodynamic framework is an "unattainable" contact angle. Instead, the most-stable contact angle obtained from mechanical stimuli of the system is indeed experimentally accessible. Monitoring the susceptibility of a sessile drop to a mechanical stimulus enables to identify the most stable drop configuration within the practical range of contact angle hysteresis. Two different stimuli may be used with sessile drops: mechanical vibration and tilting. The most stable drop against vibration should reveal the changeless contact angle but against the gravity force, it should reveal the highest resistance to slide down. After the corresponding mechanical stimulus, once the excited drop configuration is examined, the focus will be on the contact angle of the initial drop configuration. This methodology needs to map significantly the static drop configurations with different stable contact angles. The most-stable contact angle, together with the advancing and receding contact angles, completes the description of physically realizable configurations of a solid-liquid system. Since the most-stable contact angle is energetically significant, it may be used in the Wenzel, Cassie or Cassie-Baxter equations accordingly or for the surface energy evaluation. © 2013 Elsevier B.V. All rights reserved.

the contrasting attitudes of plant breeders and molecular biologists ...

Indian Academy of Sciences (India)

Socialization into disciplinary cultures, organizational factors and individual anxieties seem to inhibit inter-disciplinary collaboration. The majority of rice breeders and a small group of molecular biologists emphasize the relative merits of marker-assisted selection (MAS) in the near term vis-à-vis the currently controversial ...

Reliability of Semiautomated Computational Methods for Estimating Tibiofemoral Contact Stress in the Multicenter Osteoarthritis Study

Directory of Open Access Journals (Sweden)

Donald D. Anderson

2012-01-01

Full Text Available Recent findings suggest that contact stress is a potent predictor of subsequent symptomatic osteoarthritis development in the knee. However, much larger numbers of knees (likely on the order of hundreds, if not thousands need to be reliably analyzed to achieve the statistical power necessary to clarify this relationship. This study assessed the reliability of new semiautomated computational methods for estimating contact stress in knees from large population-based cohorts. Ten knees of subjects from the Multicenter Osteoarthritis Study were included. Bone surfaces were manually segmented from sequential 1.0 Tesla magnetic resonance imaging slices by three individuals on two nonconsecutive days. Four individuals then registered the resulting bone surfaces to corresponding bone edges on weight-bearing radiographs, using a semi-automated algorithm. Discrete element analysis methods were used to estimate contact stress distributions for each knee. Segmentation and registration reliabilities (day-to-day and interrater for peak and mean medial and lateral tibiofemoral contact stress were assessed with Shrout-Fleiss intraclass correlation coefficients (ICCs. The segmentation and registration steps of the modeling approach were found to have excellent day-to-day (ICC 0.93–0.99 and good inter-rater reliability (0.84–0.97. This approach for estimating compartment-specific tibiofemoral contact stress appears to be sufficiently reliable for use in large population-based cohorts.

Monitoring inter-channel nonlinearity based on differential pilot

Science.gov (United States)

Wang, Wanli; Yang, Aiying; Guo, Peng; Lu, Yueming; Qiao, Yaojun

2018-06-01

We modify and simplify the inter-channel nonlinearity (NL) estimation method by using differential pilot. Compared to previous works, the inter-channel NL estimation method we propose has much lower complexity and does not need modification of the transmitter. The performance of inter-channel NL monitoring with different launch power is tested. For both QPSK and 16QAM systems with 9 channels, the estimation error of inter-channel NL is lower than 1 dB when the total launch power is bigger than 12 dBm after 1000 km optical transmission. At last, we compare our inter-channel NL estimation method with other methods.

New encouraging developments in contact prediction: Assessment of the CASP11 results

KAUST Repository

Monastyrskyy, Bohdan

2015-10-01

© 2015 Wiley Periodicals, Inc. This article provides a report on the state-of-the-art in the prediction of intra-molecular residue-residue contacts in proteins based on the assessment of the predictions submitted to the CASP11 experiment. The assessment emphasis is placed on the accuracy in predicting long-range contacts. Twenty-nine groups participated in contact prediction in CASP11. At least eight of them used the recently developed evolutionary coupling techniques, with the top group (CONSIP2) reaching precision of 27% on target proteins that could not be modeled by homology. This result indicates a breakthrough in the development of methods based on the correlated mutation approach. Successful prediction of contacts was shown to be practically helpful in modeling three-dimensional structures; in particular target T0806 was modeled exceedingly well with accuracy not yet seen for ab initio targets of this size (>250 residues).

Lipid transfer proteins do their thing anchored at membrane contact sites… but what is their thing?

Science.gov (United States)

Wong, Louise H; Levine, Tim P

2016-04-15

Membrane contact sites are structures where two organelles come close together to regulate flow of material and information between them. One type of inter-organelle communication is lipid exchange, which must occur for membrane maintenance and in response to environmental and cellular stimuli. Soluble lipid transfer proteins have been extensively studied, but additional families of transfer proteins have been identified that are anchored into membranes by transmembrane helices so that they cannot diffuse through the cytosol to deliver lipids. If such proteins target membrane contact sites they may be major players in lipid metabolism. The eukaryotic family of so-called Lipid transfer proteins Anchored at Membrane contact sites (LAMs) all contain both a sterol-specific lipid transfer domain in the StARkin superfamily (related to StART/Bet_v1), and one or more transmembrane helices anchoring them in the endoplasmic reticulum (ER), making them interesting subjects for study in relation to sterol metabolism. They target a variety of membrane contact sites, including newly described contacts between organelles that were already known to make contact by other means. Lam1-4p target punctate ER-plasma membrane contacts. Lam5p and Lam6p target multiple contacts including a new category: vacuolar non-NVJ cytoplasmic ER (VancE) contacts. These developments confirm previous observations on tubular lipid-binding proteins (TULIPs) that established the importance of membrane anchored proteins for lipid traffic. However, the question remaining to be solved is the most difficult of all: are LAMs transporters, or alternately are they regulators that affect traffic more indirectly? © 2016 Authors; published by Portland Press Limited.

Cardiac valve calcifications on low-dose unenhanced ungated chest computed tomography: inter-observer and inter-examination reliability, agreement and variability

International Nuclear Information System (INIS)

Hamersvelt, Robbert W. van; Willemink, Martin J.; Takx, Richard A.P.; Eikendal, Anouk L.M.; Budde, Ricardo P.J.; Leiner, Tim; Jong, Pim A. de; Mol, Christian P.; Isgum, Ivana

2014-01-01

To determine inter-observer and inter-examination variability for aortic valve calcification (AVC) and mitral valve and annulus calcification (MC) in low-dose unenhanced ungated lung cancer screening chest computed tomography (CT). We included 578 lung cancer screening trial participants who were examined by CT twice within 3 months to follow indeterminate pulmonary nodules. On these CTs, AVC and MC were measured in cubic millimetres. One hundred CTs were examined by five observers to determine the inter-observer variability. Reliability was assessed by kappa statistics (κ) and intra-class correlation coefficients (ICCs). Variability was expressed as the mean difference ± standard deviation (SD). Inter-examination reliability was excellent for AVC (κ = 0.94, ICC = 0.96) and MC (κ = 0.95, ICC = 0.90). Inter-examination variability was 12.7 ± 118.2 mm 3 for AVC and 31.5 ± 219.2 mm 3 for MC. Inter-observer reliability ranged from κ = 0.68 to κ = 0.92 for AVC and from κ = 0.20 to κ = 0.66 for MC. Inter-observer ICC was 0.94 for AVC and ranged from 0.56 to 0.97 for MC. Inter-observer variability ranged from -30.5 ± 252.0 mm 3 to 84.0 ± 240.5 mm 3 for AVC and from -95.2 ± 210.0 mm 3 to 303.7 ± 501.6 mm 3 for MC. AVC can be quantified with excellent reliability on ungated unenhanced low-dose chest CT, but manual detection of MC can be subject to substantial inter-observer variability. Lung cancer screening CT may be used for detection and quantification of cardiac valve calcifications. (orig.)

Magnetic Properties of Electrically Contacted Fe4 Molecular Magnets

Science.gov (United States)

Burgess, Jacob; Malavolti, Luigi; Lanzilotto, Valeria; Mannini, Matteo; Totti, Frederico; Ninova, Silviya; Yan, Shichao; Choi, Deung-Jang; Rolf-Pissarczyk, Steffen; Cornia, Andrea; Sessoli, Roberta; Loth, Sebastian

2015-03-01

Single molecule magnets (SMMs) are often large and fragile molecules. This poses challenges for the construction of SMM based spintronics. Device geometries with two electronic leads contacting a molecule may be explored via scanning tunneling microscopy (STM). The Fe4 molecule stands out as a robust, thermally evaporable SMM, making it ideal for such an experiment. Here we present the first STM investigations of individual Fe4 molecules thermally evaporated onto a monolayer of Cu2N on a Cu (100) crystal. Using inelastic electron tunneling spectroscopy (IETS), spin excitations in single Fe4 molecules can be detected at meV energies. Analysis using a Spin Hamiltonian allows extraction of magnetic properties of individual Fe4 molecules, and investigation of the influence of the electronic leads. The tip and sample induce small changes in the magnetic properties of Fe4 molecules, making Fe4 a promising candidate for the development of spintronics devices based on SMMs.

Surface-Enhanced Raman Scattering in Molecular Junctions.

Science.gov (United States)

Iwane, Madoka; Fujii, Shintaro; Kiguchi, Manabu

2017-08-18

Surface-enhanced Raman scattering (SERS) is a surface-sensitive vibrational spectroscopy that allows Raman spectroscopy on a single molecular scale. Here, we present a review of SERS from molecular junctions, in which a single molecule or molecules are made to have contact from the top to the bottom of metal surfaces. The molecular junctions are nice platforms for SERS as well as transport measurement. Electronic characterization based on the transport measurements of molecular junctions has been extensively studied for the development of miniaturized electronic devices. Simultaneous SERS and transport measurement of the molecular junctions allow both structural (geometrical) and electronic information on the single molecule scale. The improvement of SERS measurement on molecular junctions open the door toward new nanoscience and nanotechnology in molecular electronics.

The ABC (Analysing Biomolecular Contacts-database

Directory of Open Access Journals (Sweden)

Walter Peter

2007-03-01

Full Text Available As protein-protein interactions are one of the basic mechanisms in most cellular processes, it is desirable to understand the molecular details of protein-protein contacts and ultimately be able to predict which proteins interact. Interface areas on a protein surface that are involved in protein interactions exhibit certain characteristics. Therefore, several attempts were made to distinguish protein interactions from each other and to categorize them. One way of classification are the groups of transient and permanent interactions. Previously two of the authors analysed several properties for transient complexes such as the amino acid and secondary structure element composition and pairing preferences. Certainly, interfaces can be characterized by many more possible attributes and this is a subject of intense ongoing research. Although several freely available online databases exist that illuminate various aspects of protein-protein interactions, we decided to construct a new database collecting all desired interface features allowing for facile selection of subsets of complexes. As database-server we applied MySQL and the program logic was written in JAVA. Furthermore several class extensions and tools such as JMOL were included to visualize the interfaces and JfreeChart for the representation of diagrams and statistics. The contact data is automatically generated from standard PDB files by a tcl/tk-script running through the molecular visualization package VMD. Currently the database contains 536 interfaces extracted from 479 PDB files and it can be queried by various types of parameters. Here, we describe the database design and demonstrate its usefulness with a number of selected features.

Prevention of diabetes in NOD mice by repeated exposures to a contact allergen inducing a sub-clinical dermatitis

DEFF Research Database (Denmark)

Engkilde, Kaare; Buschard, Karsten; Hansen, Axel Jacob Kornerup

2010-01-01

Type 1 diabetes is an autoimmune disease, while allergic contact dermatitis although immune mediated, is considered an exposure driven disease that develops due to epicutaneous contact with reactive low-molecular chemicals. The objective of the present study was to experimentally study the effect...... of contact allergens on the development of diabetes in NOD mice. As the link between contact allergy and diabetes is yet unexplained we also examined the effect of provocation with allergens on Natural Killer T (NKT) cells, since involvement of NKT cells could suggest an innate connection between the two...

[Implementing Inter-Professional Education (IPE): Challenges and Strategies].

Science.gov (United States)

Lee, Chia-Lun; Hung, Chich-Hsiu

2017-12-01

Inter-professional practice (IPP), necessary in today's healthcare environment, should be guided and practiced through inter-professional education (IPE). Within the context of an effective IPE program, collaborative medical professionals must be cognizant of the demands of patients' integrated care, organize a collaborative inter-professional team, and achieve the objectives of patient-centered care. However, the many challenges of IPE include insufficient understanding of inter-professional care, occupational culture-related boundary issues, lack of a college education, and insufficient support from academic and medical institutions. This article suggests adopting effective strategies to promote inter-professional recognition, create a harmonious medical culture, eliminate barriers to education, and enhance support for academic and medical institutions. Inter-professional collaboration between academic and clinical institutions must provide resources and substantive professional training. Effectively implementing IPE and IPP is expected to elicit trust, respect, and efficient communication from team members.

Impact of Reconstruction Algorithms on CT Radiomic Features of Pulmonary Tumors: Analysis of Intra- and Inter-Reader Variability and Inter-Reconstruction Algorithm Variability.

Science.gov (United States)

Kim, Hyungjin; Park, Chang Min; Lee, Myunghee; Park, Sang Joon; Song, Yong Sub; Lee, Jong Hyuk; Hwang, Eui Jin; Goo, Jin Mo

2016-01-01

To identify the impact of reconstruction algorithms on CT radiomic features of pulmonary tumors and to reveal and compare the intra- and inter-reader and inter-reconstruction algorithm variability of each feature. Forty-two patients (M:F = 19:23; mean age, 60.43±10.56 years) with 42 pulmonary tumors (22.56±8.51mm) underwent contrast-enhanced CT scans, which were reconstructed with filtered back projection and commercial iterative reconstruction algorithm (level 3 and 5). Two readers independently segmented the whole tumor volume. Fifteen radiomic features were extracted and compared among reconstruction algorithms. Intra- and inter-reader variability and inter-reconstruction algorithm variability were calculated using coefficients of variation (CVs) and then compared. Among the 15 features, 5 first-order tumor intensity features and 4 gray level co-occurrence matrix (GLCM)-based features showed significant differences (palgorithms. As for the variability, effective diameter, sphericity, entropy, and GLCM entropy were the most robust features (CV≤5%). Inter-reader variability was larger than intra-reader or inter-reconstruction algorithm variability in 9 features. However, for entropy, homogeneity, and 4 GLCM-based features, inter-reconstruction algorithm variability was significantly greater than inter-reader variability (palgorithms. Inter-reconstruction algorithm variability was greater than inter-reader variability for entropy, homogeneity, and GLCM-based features.

Inter-Religious Dialogue Models in Malaysia

Directory of Open Access Journals (Sweden)

Wan Sabri Wan Yusof

2012-06-01

Full Text Available Over the years, many organizations have involved in the implementation of inter-religious dialogue in Malaysia. However, there are stillthose who doubt the role and purpose of interreligious dialogue. This might be due to lack of information and understanding regardingthe methodology of dialogue and also about different types that it may take. The present study is aimed at exploring a few models ofinter-religious dialogue that have been practised by some organizations that actively involved in dialogue. The study focuses on a review of selected organizational or institutional dialoguemodels such as Center for Civilizational Dialogue (CCD, Students Representative Council of Malaysia Science University (HealthCampus and Inter-faith Spiritual Fellowship (INSaF. This study provides information concerning the various designs of inter-religiousdialogue model in Malaysia and proposes that different designs of inter-religious dialogue rely on its different types and goals. It is found that, the commonly practiced type of dialogue in Malaysia is educational type which focuses on exploring inter-religious commonalities as well as differences which consequently willincrease understanding and foster meaningful engagement between people of different ethnic and religious background in Malaysia. Thistype of dialogue is distinguished from conflict resolution types of dialogue which aims at identifying issues and generating action plansto conflicts or disputes.

A longitudinal study of childhood social behaviour : Inter-informant agreement, inter-context agreement, and social preference linkages

NARCIS (Netherlands)

Kuppens, Sofie; Grietens, Hans; Onghena, Patrick; Michiels, Daisy

2009-01-01

This study examined inter-informant agreement, inter-context agreement, and social preference linkages for social behaviour subtypes. On two occasions, data was collected on 600 children (8-10 years old) via mother, father, teacher, and peer reports. Informant reports converged within each context

Inter-epidemic acquisition of Rift Valley fever virus in humans in Tanzania.

Directory of Open Access Journals (Sweden)

Robert David Sumaye

2015-02-01

Full Text Available BACKGROUND: In East Africa, epidemics of Rift Valley fever (RVF occur in cycles of 5-15 years following unusually high rainfall. RVF transmission during inter-epidemic periods (IEP generally passes undetected in absence of surveillance in mammalian hosts and vectors. We studied IEP transmission of RVF and evaluated the demographic, behavioural, occupational and spatial determinants of past RVF infection. METHODOLOGY: Between March and August 2012 we collected blood samples, and administered a risk factor questionnaire among 606 inhabitants of 6 villages in the seasonally inundated Kilombero Valley, Tanzania. ELISA tests were used to detect RVFV IgM and IgG antibodies in serum samples. Risk factors were examined by mixed effects logistic regression. FINDINGS: RVF virus IgM antibodies, indicating recent RVFV acquisition, were detected in 16 participants, representing 2.6% overall and in 22.5% of inhibition ELISA positives (n = 71. Four of 16 (25.0% IgM positives and 11/71 (15.5% of individuals with inhibition ELISA sero-positivity reported they had had no previous contact with host animals. Sero-positivity on inhibition ELISA was 11.7% (95% CI 9.2-14.5 and risk was elevated with age (odds ratio (OR 1.03 per year; 95% CI 1.01-1.04, among milkers (OR 2.19; 95% CI 1.23-3.91, and individuals eating raw meat (OR 4.17; 95% CI 1.18-14.66. Households keeping livestock had a higher probability of having members with evidence of past infection (OR = 3.04, 95% CI = 1.42-6.48 than those that do not keep livestock. CONCLUSION: There is inter-epidemic acquisition of RVFV in Kilombero Valley inhabitants. In the wake of declining malaria incidence, these findings underscore the need for clinicians to consider RVF in the differential diagnosis for febrile illnesses. Several types of direct contact with livestock are important risk factors for past infection with RVFV in this study's population. However, at least part of RVFV transmission appears to have occurred

Reducing contact resistance in graphene devices through contact area patterning.

Science.gov (United States)

Smith, Joshua T; Franklin, Aaron D; Farmer, Damon B; Dimitrakopoulos, Christos D

2013-04-23

Performance of graphene electronics is limited by contact resistance associated with the metal-graphene (M-G) interface, where unique transport challenges arise as carriers are injected from a 3D metal into a 2D-graphene sheet. In this work, enhanced carrier injection is experimentally achieved in graphene devices by forming cuts in the graphene within the contact regions. These cuts are oriented normal to the channel and facilitate bonding between the contact metal and carbon atoms at the graphene cut edges, reproducibly maximizing "edge-contacted" injection. Despite the reduction in M-G contact area caused by these cuts, we find that a 32% reduction in contact resistance results in Cu-contacted, two-terminal devices, while a 22% reduction is achieved for top-gated graphene transistors with Pd contacts as compared to conventionally fabricated devices. The crucial role of contact annealing to facilitate this improvement is also elucidated. This simple approach provides a reliable and reproducible means of lowering contact resistance in graphene devices to bolster performance. Importantly, this enhancement requires no additional processing steps.

interRAI home care quality indicators

NARCIS (Netherlands)

Morris, J.N.; Fries, B.E.; Frijters, D.H.M.; Hirdes, J.P.; Steel, R.K.

2013-01-01

Background: This paper describe the development of interRAI's second-generation home care quality indicators (HC-QIs). They are derived from two of interRAI's widely used community assessments: the Community Health Assessment and the Home Care Assessment. In this work the form in which the quality

Inter-American Biodiversity Information Network (IABIN)

Science.gov (United States)

site. IABIN Inter-American Biodiversity Information Network (IABIN) OAS » SEDI » DSD » IABIN IABIN GEF Logo inbio natserve usgs polpar wcm The Inter-American Biodiversity Information Network (IABIN , and use of biodiversity information relevant to policy and decision-making on natural resources

Cardiac valve calcifications on low-dose unenhanced ungated chest computed tomography: inter-observer and inter-examination reliability, agreement and variability

Energy Technology Data Exchange (ETDEWEB)

Hamersvelt, Robbert W. van; Willemink, Martin J.; Takx, Richard A.P.; Eikendal, Anouk L.M.; Budde, Ricardo P.J.; Leiner, Tim; Jong, Pim A. de [University Medical Center Utrecht, Department of Radiology, Utrecht (Netherlands); Mol, Christian P.; Isgum, Ivana [University Medical Center Utrecht, Image Sciences Institute, Utrecht (Netherlands)

2014-07-15

To determine inter-observer and inter-examination variability for aortic valve calcification (AVC) and mitral valve and annulus calcification (MC) in low-dose unenhanced ungated lung cancer screening chest computed tomography (CT). We included 578 lung cancer screening trial participants who were examined by CT twice within 3 months to follow indeterminate pulmonary nodules. On these CTs, AVC and MC were measured in cubic millimetres. One hundred CTs were examined by five observers to determine the inter-observer variability. Reliability was assessed by kappa statistics (κ) and intra-class correlation coefficients (ICCs). Variability was expressed as the mean difference ± standard deviation (SD). Inter-examination reliability was excellent for AVC (κ = 0.94, ICC = 0.96) and MC (κ = 0.95, ICC = 0.90). Inter-examination variability was 12.7 ± 118.2 mm{sup 3} for AVC and 31.5 ± 219.2 mm{sup 3} for MC. Inter-observer reliability ranged from κ = 0.68 to κ = 0.92 for AVC and from κ = 0.20 to κ = 0.66 for MC. Inter-observer ICC was 0.94 for AVC and ranged from 0.56 to 0.97 for MC. Inter-observer variability ranged from -30.5 ± 252.0 mm{sup 3} to 84.0 ± 240.5 mm{sup 3} for AVC and from -95.2 ± 210.0 mm{sup 3} to 303.7 ± 501.6 mm{sup 3} for MC. AVC can be quantified with excellent reliability on ungated unenhanced low-dose chest CT, but manual detection of MC can be subject to substantial inter-observer variability. Lung cancer screening CT may be used for detection and quantification of cardiac valve calcifications. (orig.)

Research Update: Molecular electronics: The single-molecule switch and transistor

Directory of Open Access Journals (Sweden)

Kai Sotthewes

2014-01-01

Full Text Available In order to design and realize single-molecule devices it is essential to have a good understanding of the properties of an individual molecule. For electronic applications, the most important property of a molecule is its conductance. Here we show how a single octanethiol molecule can be connected to macroscopic leads and how the transport properties of the molecule can be measured. Based on this knowledge we have realized two single-molecule devices: a molecular switch and a molecular transistor. The switch can be opened and closed at will by carefully adjusting the separation between the electrical contacts and the voltage drop across the contacts. This single-molecular switch operates in a broad temperature range from cryogenic temperatures all the way up to room temperature. Via mechanical gating, i.e., compressing or stretching of the octanethiol molecule, by varying the contact's interspace, we are able to systematically adjust the conductance of the electrode-octanethiol-electrode junction. This two-terminal single-molecule transistor is very robust, but the amplification factor is rather limited.

Contact and Repellent Activities of the Essential Oil from Juniperus formosana against Two Stored Product Insects

Directory of Open Access Journals (Sweden)

Shanshan Guo

2016-04-01

Full Text Available The chemical composition of the essential oil from Juniperus formosana leaves and its contact and repellent activities against Tribolium castaneum and Liposcelis bostrychophila adults were investigated. The essential oil of J. formosana leaves was obtained by hydrodistillation and analyzed by GC-MS. A total of 28 components were identified and the main compounds in the essential oil were α-pinene (21.66%, 4-terpineol (11.25%, limonene (11.00% and β-phellandrene (6.63%. The constituents α-pinene, 4-terpineol and d-limonene were isolated from the essential oil. It was found that the essential oil exhibited contact activity against T. castaneum and L. bostrychophila adults (LD50 = 29.14 μg/adult and 81.50 µg/cm2, respectively. The compound 4-terpineol exhibited the strongest contact activity (LD50 = 7.65 μg/adult. In addition, data showed that at 78.63 nL/cm2, the essential oil and the three isolated compounds strongly repelled T. castaneum adults. The compounds α-pinene and d-limonene reached the same level (Class V of repellency as DEET (p = 0.396 and 0.664 against L. bostrychophila at 63.17 nL/cm2 after 2 h treatment. The results indicate that the essential oil and the isolated compounds have potential to be developed into natural insecticides and repellents to control insects in stored products.

Inter-Professional Team Objective Structured Clinical Examination (ITOSCE: Teaching and Assessment Strategies of the Inter Professional Approach

Directory of Open Access Journals (Sweden)

Fatemeh Keshmiri

2016-10-01

Full Text Available Background: In the recent decades, Inter-Professional Team Objective Structured Clinical Examination (ITOSCE has been considered as an efficient tool in evaluating the teamwork and the Inter-professional competences. The aim of this study was to review the literature related ITOSCE as educational tool. Method: This narrative review study was conducted in 2015. Relevant literature was found by searching the databases such as: PubMed, Medline, CINAHL, Google Scholar, Science Direct, EBSCO, ProQuest. Title searching was performed in full English texts without time limitation using keywords including; Team, Inter professional Team, Group, Inter-disciplinary, Objective Structured Clinical Examination (TOSCE, ITOSCE, GOSCE. Results: 19 studies met the inclusion criteria and were included in the analyses. In 13 studies, ITOSCE was used as an assessment tool, and in 6 studies as a learning tool. ITOSCE had been used in several fields such as: obstetrics, gynecology, emergency, palliative care with participating of a variety of disciplines, including: medicine, pharmacy, several trends of nursing, physiotherapy, occupational therapy and Social working. Conclusion: Eventually, it can be noted that ITOSCE plays significant role as an educational and evaluation tool to improve inter-professional teamwork competences among the students. Further studies are needed to develop to examine the psychometric criteria of ITOSCE.

Mass social contact interventions and their effect on mental health related stigma and intended discrimination.

Science.gov (United States)

Evans-Lacko, Sara; London, Jillian; Japhet, Sarah; Rüsch, Nicolas; Flach, Clare; Corker, Elizabeth; Henderson, Claire; Thornicroft, Graham

2012-06-28

Stigma and discrimination associated with mental health problems is an important public health issue, and interventions aimed at reducing exposure to stigma and discrimination can improve the lives of people with mental health problems. Social contact has long been considered to be one of the most effective strategies for improving inter-group relations. For this study, we assess the impact of a population level social contact intervention among people with and without mental health problems. This study investigated the impact of social contact and whether presence of specific facilitating factors (equal status, common goals, cooperation and friendship potential): (1) improves intended stigmatising behaviour; (2) increases future willingness to disclose a mental health problem; and (3) promotes behaviours associated with anti-stigma campaign engagement. Two mass participation social contact programmes within England's Time to Change campaign were evaluated via a 2-part questionnaire. 403 participants completed initial questionnaires (70% paper, 30% online) and 83 completed follow-up questionnaires online 4-6 weeks later. This study investigated the impact of social contact and whether presence of specific facilitating factors (equal status, common goals, cooperation and friendship potential): (1) improves intended stigmatising behaviour; (2) increases future willingness to disclose a mental health problem; and (3) promotes behaviours associated with anti-stigma campaign engagement. Two mass participation social contact programmes within England's Time to Change campaign were evaluated via a 2-part questionnaire. 403 participants completed initial questionnaires (70% paper, 30% online) and 83 completed follow-up questionnaires online 4-6 weeks later. Campaign events facilitated meaningful intergroup social contact between individuals with and without mental health problems. Presence of facilitating conditions predicted improved stigma-related behavioural intentions

Prioritized Contact Transport Stream

Science.gov (United States)

Hunt, Walter Lee, Jr. (Inventor)

2015-01-01

A detection process, contact recognition process, classification process, and identification process are applied to raw sensor data to produce an identified contact record set containing one or more identified contact records. A prioritization process is applied to the identified contact record set to assign a contact priority to each contact record in the identified contact record set. Data are removed from the contact records in the identified contact record set based on the contact priorities assigned to those contact records. A first contact stream is produced from the resulting contact records. The first contact stream is streamed in a contact transport stream. The contact transport stream may include and stream additional contact streams. The contact transport stream may be varied dynamically over time based on parameters such as available bandwidth, contact priority, presence/absence of contacts, system state, and configuration parameters.

Vascular complications of prosthetic inter-vertebral discs

OpenAIRE

Daly, Kevin J.; Ross, E. Raymond S.; Norris, Heather; McCollum, Charles N.

2006-01-01

Five consecutive cases of prosthetic inter-vertebral disc displacement with severe vascular complications on revisional surgery are described. The objective of this case report is to warn spinal surgeons that major vascular complications are likely with anterior displacement of inter-vertebral discs. We have not been able to find a previous report on vascular complications associated with anterior displacement of prosthetic inter-vertebral discs. In all five patients the prosthetic disc had e...

American Contact Dermatitis Society Contact Allergy Management Program: An Epidemiologic Tool to Determine Relative Prevalence of Contact Allergens.

Science.gov (United States)

Scheman, Andrew; Severson, David

2016-01-01

Data on the prevalence of contact allergy in North America are currently reported by groups of academic contact allergy specialists at select academic centers. Sampling of data from numerous centers across North America, including practices performing more limited patch testing, would provide a broader perspective of contact allergen prevalence in North America. The American Contact Dermatitis Society Contact Allergy Management Program is an ideal tool for collection of epidemiologic data regarding contact allergy prevalence in North America. The aim of the study was to identify the relative prevalence of contact allergy to common contact allergens in North America. Mapping of Contact Allergy Management Program (CAMP) data was performed to allow analysis of how frequently searches were performed for various contact allergens. The number of searches performed for specific allergens provides a measure of the relative prevalence of contact allergy to these allergens. The top 35 allergens for the period from November 18, 2012 to November 18, 2013 are reported. Although these data are useful, specific recommendations for minor alterations to CAMP are discussed, which will allow future CAMP data to be stratified and more powerful. With minor modifications, CAMP can provide a quantum leap in the reporting of contact allergy epidemiologic data in North America.

Inter-granular current in iron-oxypnictide superconductors

International Nuclear Information System (INIS)

Tamegai, T.; Tsuchiya, Y.; Nakajima, Y.; Kamihara, Y.; Hosono, H.

2010-01-01

Inter- and intragranular currents, J c inter and J c intra , in LaFePO 0.94 F 0.06 polycrystalline sample are evaluated by measuring the remanent-state field profile using magneto-optical imaging method. Obtained images show the absence of magnetic field modulation associated with the weak-link nature of grain boundaries, indicating that J c inter and J c intra are comparable in magnitude in contrast to other iron-arsenide superconductors. J c inter is estimated to be 2 x 10 4 A/cm 2 in the limit of T = 0 K, which is larger than the values in other iron-arsenide superconductors. Implication of these J c behavior is discussed in relation with possible pairing symmetries.

The Uneasy Inter-communal Relations in Lebanon

Directory of Open Access Journals (Sweden)

Cristina NEDELCU

2014-12-01

Full Text Available This paper presents the development of the inter-communal relations in Lebanon and it approaches issues such as diversity and identity. Ever since the creation of modern Lebanon in 1920, the principle of proportionality has been subject of a significant inter-communal debate. Although, proportionality was to support state’s development and fair representation of all religious groups, it ended up the basis for a rigid political system, which turned into a major problem for the inter-communal political relationship, situation which escalated to civil war. The war, not only emphasized the inter-communal debate of what constituted a fair power-distribution system, but it also deepened this question, because it added new components such as new political actors.

Single asperity nanocontacts: Comparison between molecular dynamics simulations and continuum mechanics models

NARCIS (Netherlands)

Solhjoo, Soheil; Vakis, Antonis I.

Abstract Using classical molecular dynamics, atomic scale simulations of normal contact between a nominally flat substrate and different atomistic and non-atomistic spherical particles were performed to investigate the applicability of classical contact theories at the nanoscale, and further

Physical essence of the multibody contact-sliding at atomic scale

Science.gov (United States)

Han, Xuesong

2014-01-01

Investigation the multibody contact-sliding occurred at atomic discrete contact spot will play an important role in determine the origin of tribology behavior and evaluates the micro-mechanical property of nanomaterials and thus optimizing the design of surface texture. This paper carries out large scale parallel molecular dynamics simulation on contact-sliding at atomic scale to uncover the special physical essence. The research shows that some kind of force field exists between nanodot pair and the interaction can be expressed by the linear combination of exponential function while the effective interaction distance limited in 1 angstrom for nanodot with several tens of nanometer diameter. The variation tendency about the interaction force between nanodot array is almost the same between nanodot pairs and thus the interaction between two nanodot array can be characterized by parallel mechanical spring. Multibody effect which dominates the interaction between atoms or molecules will gradually diminish with the increasing of length scales.

Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

Science.gov (United States)

2017-04-23

Our approach represents a full solid-state calculation, allowing for polarization ef- fects while still capable of capturing inter-molecular dis...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...from time-dependent density functional theory 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-15-1-0290 5c.  PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S

Language Contact.

Science.gov (United States)

Nelde, Peter Hans

1995-01-01

Examines the phenomenon of language contact and recent trends in linguistic contact research, which focuses on language use, language users, and language spheres. Also discusses the role of linguistic and cultural conflicts in language contact situations. (13 references) (MDM)

An RF power amplifier with inter-metal-shuffled capacitor for inter-stage matching in a digital CMOS process

Energy Technology Data Exchange (ETDEWEB)

Feng Xiaoxing; Zhang Xing; Ge Binjie; Wang Xin' an, E-mail: wangxa@szpku.edu.c [Key Laboratory of Integrated Microsystems, Shenzhen Graduate School of Peking University, Shenzhen 518055 (China)

2009-06-01

One challenge of the implementation of fully-integrated RF power amplifiers into a deep submicro digital CMOS process is that no capacitor is available, especially no high density capacitor. To address this problem, a two-stage class-AB power amplifier with inter-stage matching realized by an inter-metal coupling capacitor is designed in a 180-nm digital CMOS process. This paper compares three structures of inter-metal coupling capacitors with metal-insulator-metal (MIM) capacitor regarding their capacitor density. Detailed simulations are carried out for the leakage, the voltage dependency, the temperature dependency, and the quality factor between an inter-metal shuffled (IMS) capacitor and an MIM capacitor. Finally, an IMS capacitor is chosen to perform the inter-stage matching. The techniques are validated via the design and implement of a two-stage class-AB RF power amplifier for an UHF RFID application. The PA occupies 370 x 200 mum{sup 2} without pads in the 180-nm digital CMOS process and outputs 21.1 dBm with 40% drain efficiency and 28.1 dB power gain at 915 MHz from a single 3.3 V power supply.

An RF power amplifier with inter-metal-shuffled capacitor for inter-stage matching in a digital CMOS process

International Nuclear Information System (INIS)

Feng Xiaoxing; Zhang Xing; Ge Binjie; Wang Xin'an

2009-01-01

One challenge of the implementation of fully-integrated RF power amplifiers into a deep submicro digital CMOS process is that no capacitor is available, especially no high density capacitor. To address this problem, a two-stage class-AB power amplifier with inter-stage matching realized by an inter-metal coupling capacitor is designed in a 180-nm digital CMOS process. This paper compares three structures of inter-metal coupling capacitors with metal-insulator-metal (MIM) capacitor regarding their capacitor density. Detailed simulations are carried out for the leakage, the voltage dependency, the temperature dependency, and the quality factor between an inter-metal shuffled (IMS) capacitor and an MIM capacitor. Finally, an IMS capacitor is chosen to perform the inter-stage matching. The techniques are validated via the design and implement of a two-stage class-AB RF power amplifier for an UHF RFID application. The PA occupies 370 x 200 μm 2 without pads in the 180-nm digital CMOS process and outputs 21.1 dBm with 40% drain efficiency and 28.1 dB power gain at 915 MHz from a single 3.3 V power supply.

CoSix contact resistance after etching and ashing plasma exposure

International Nuclear Information System (INIS)

Katahira, Ken; Fukasawa, Masanaga; Kobayashi, Shoji; Takizawa, Toshifumi; Isobe, Michio; Hamaguchi, Satoshi; Nagahata, Kazunori; Tatsumi, Tetsuya

2009-01-01

The authors investigated the contact resistance fluctuation caused by CoSi x damage in plasma etching and ashing processes. They found that CoSi x layers damaged by plasma process exposure are readily oxidized when exposed to air resulting in increased resistance. They also found that the contact resistance increases more when CH 3 F is used instead of CF 4 during etching process. The lower the mass number of dominant ions becomes, the deeper the ions penetrate. Molecular dynamics simulation revealed that dissociated species from lighter ions penetrate deeper and that this stimulates deeper oxidation. They also found that contact resistance further increased by using postetch ashing plasma even in an H 2 /N 2 ashing process in which O 2 was not used. Here, too, the reason for this is that the ion penetration causes deep oxidation. They observed that the contact resistance has a linear relationship with the oxide concentration in CoSi x . This leads to the conclusion that it is essential to precisely control the ion energy as well as to properly select the ion species in the plasma process in the fabrication of next-generation semiconductor devices.

Effects of molecular structure on microscopic heat transport in chain polymer liquids

International Nuclear Information System (INIS)

Matsubara, Hiroki; Kikugawa, Gota; Ohara, Taku; Bessho, Takeshi; Yamashita, Seiji

2015-01-01

In this paper, we discuss the molecular mechanism of the heat conduction in a liquid, based on nonequilibrium molecular dynamics simulations of a systematic series of linear- and branched alkane liquids, as a continuation of our previous study on linear alkane [T. Ohara et al., J. Chem. Phys. 135, 034507 (2011)]. The thermal conductivities for these alkanes in a saturated liquid state at the same reduced temperature (0.7T c ) obtained from the simulations are compared in relation to the structural difference of the liquids. In order to connect the thermal energy transport characteristics with molecular structures, we introduce the new concept of the interatomic path of heat transfer (atomistic heat path, AHP), which is defined for each type of inter- and intramolecular interaction. It is found that the efficiency of intermolecular AHP is sensitive to the structure of the first neighbor shell, whereas that of intramolecular AHP is similar for different alkane species. The dependence of thermal conductivity on different lengths of the main and side chain can be understood from the natures of these inter- and intramolecular AHPs

Effects of molecular structure on microscopic heat transport in chain polymer liquids

Energy Technology Data Exchange (ETDEWEB)

Matsubara, Hiroki, E-mail: matsubara@microheat.ifs.tohoku.ac.jp; Kikugawa, Gota; Ohara, Taku [Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Bessho, Takeshi; Yamashita, Seiji [Higashifuji Technical Center, Toyota Motor Corporation, 1200 Mishuku, Susono, Shizuoka 410-1193 (Japan)

2015-04-28

In this paper, we discuss the molecular mechanism of the heat conduction in a liquid, based on nonequilibrium molecular dynamics simulations of a systematic series of linear- and branched alkane liquids, as a continuation of our previous study on linear alkane [T. Ohara et al., J. Chem. Phys. 135, 034507 (2011)]. The thermal conductivities for these alkanes in a saturated liquid state at the same reduced temperature (0.7T{sub c}) obtained from the simulations are compared in relation to the structural difference of the liquids. In order to connect the thermal energy transport characteristics with molecular structures, we introduce the new concept of the interatomic path of heat transfer (atomistic heat path, AHP), which is defined for each type of inter- and intramolecular interaction. It is found that the efficiency of intermolecular AHP is sensitive to the structure of the first neighbor shell, whereas that of intramolecular AHP is similar for different alkane species. The dependence of thermal conductivity on different lengths of the main and side chain can be understood from the natures of these inter- and intramolecular AHPs.

An Observation of Diamond-Shaped Particle Structure in a Soya Phosphatidylcohline and Bacteriorhodopsin Composite Langmuir Blodgett Film Fabricated by Multilayer Molecular Thin Film Method

Science.gov (United States)

Tsujiuchi, Y.; Makino, Y.

A composite film of soya phosphatidylcohline (soya PC) and bacteriorhodopsin (BR) was fabricated by the multilayer molecular thin film method using fatty acid and lipid on a quartz substrate. Direct Force Microscopy (DFM), UV absorption spectra and IR absorption spectra of the film were characterized on the detail of surface structure of the film. The DFM data revealed that many rhombus (diamond-shaped) particles were observed in the film. The spectroscopic data exhibited the yield of M-intermediate of BR in the film. On our modelling of molecular configuration indicate that the coexistence of the strong inter-molecular interaction and the strong inter-molecular interaction between BR trimmers attributed to form the particles.

Phenomena of Inter-age Manipulations in Interaction "Teacher-Student"

Directory of Open Access Journals (Sweden)

Miklyaeva A.V.,

2017-01-01

Full Text Available Thearticlepresentsthe results of studies of the phenomenon empirical inter-age manipulation in the pedagogical interaction. Inter-age manipulation is considered a form of manipulation carried out on the basis of an appeal to the participants in the interaction age roles. Based on the results of a survey 109 teenagers 13-15 years, using a questionnaire, color test of relations and projective drawing shows that inter-age manipulation is a common way to impact on the students, elected teacher. Teachers are the subjects of inter-age manipulation more often than students. It was revealed that the effectiveness of inter-age manipulation in pedagogical interaction increases if it is meaningful is consistent with the normative content of age roles, as well as «inter-age distance" between the teacher and the students. The greatest effectiveness of have inter-age manipulation undertaken for older teachers, and manipulation "from below" from young teachers

Disintermediation of Inter-Blockchain Transactions

OpenAIRE

English, S. Matthew; Orlandi, Fabrizio; Auer, Soeren

2016-01-01

Different versions of peer-to-peer electronic cash exist as data represented by separate blockchains. Payments between such systems cannot be sent directly from one party to another without going through a financial institution. Bitcoin provided part of the solution but its utility is limited to intra-blockchain transactions. The benefits are lost if a trusted third party is required to execute inter-blockchain transactions. We propose a solution to the inter-blockchain transaction problem us...

THE PRESENCE OF NON-INDIANS IN INDIAN VILLAGES OF PORTO SEGURO: INTER-ETHNIC RELATIONS, MULTICULTURAL TERRITORIES AND RECONFIGURATION OF IDENTITY - INITIAL THOUGHTS

Directory of Open Access Journals (Sweden)

Francisco Cancela

2007-12-01

Full Text Available The present article presents some reflections on the interétnicos contacts between indians and not-indians in the villages of indians of the Captaincy of Porto Seguro, enter the years of 1758 and 1820. Breaking of the identification of the citizens not-aboriginals, we search to present the idea of that the villages of indians if had transformed into a multicultural territory, where white, mediums brown, blacks and indians had kept some conditional contacts to the general context of the conquest process and settling of Portuguese America. At the same time, these relations make possible a identity reconfiguration, a time that had forged experiences of solidarity, resistance and perception of the proper condition where the indians and the banished ones lived.

Contact and respiratory sensitizers can be identified by cytokine profiles following inhalation exposure

NARCIS (Netherlands)

Jong, W.H. de; Arts, J.H.E.; Klerk, A. de; Schijf, M.A.; Ezendam, J.; Kuper, C.F.; Loveren, H. van

2009-01-01

There are currently no validated animal models that can identify low molecular weight (LMW) respiratory sensitizers. The Local Lymph Node Assay (LLNA) is a validated animal model developed to detect contact sensitizers using skin exposure, but all LMW respiratory sensitizers tested so far were also

Annona muricata leaves have strongest cytotoxic activity against breast cancer cells

Directory of Open Access Journals (Sweden)

Susi Endrini

2014-12-01

Full Text Available Background Plant-derived herbal compounds have a long history of clinical use, better patient tolerance and acceptance. They are freely available natural compounds that can be safely used to prevent various ailments. Plants have been the basis of traditional medicine throughout the world for thousands of years and are providing mankind with new remedies. The objective of this study was to determine the cytotoxicity of soursop (Anona muricata Linn leaves and pearl grass (Hedyotis corymbosa (L. Lam. on the hormone-dependent human breast carcinoma Michigan Cancer Foundation-7 (MCF-7 cell line. Methods This study used two types of solvents (water and ethanol in the extraction process and two incubation times (24 hours and 48 hours in the MTT assays to analyze the cytotoxic effects of both plants. Results Preliminary results showed that the ethanolic extract of soursop leaves (SE displayed cytotoxic effects against MCF-7 on 24- and 48-hour incubation times with IC50 values of 88.788 ìg/ml and 14.678 mg/ml, respectively. Ethanolic pearl grass extract (PE showed similar results, with IC50 values of 65.011 mg/ml on 24-hour incubation time and 52.329 mg/ml on 48-hour incubation time against MCF-7 cell line. However, the water extract of both plants displayed lower cytotoxic effect against MCF-7 cell line. Conclusion The ethanolic extract of both plants displayed cytotoxic effect against MCF-7. Soursop (Anona muricata Linn leaves have the strongest cytotoxic activity against MCF-7 breast cancer cell line.

Annona muricata leaves have strongest cytotoxic activity against breast cancer cells

Directory of Open Access Journals (Sweden)

Susi Endrini

2015-12-01

Full Text Available BACKGROUND Plant-derived herbal compounds have a long history of clinical use, better patient tolerance and acceptance. They are freely available natural compounds that can be safely used to prevent various ailments. Plants have been the basis of traditional medicine throughout the world for thousands of years and are providing mankind with new remedies. The objective of this study was to determine the cytotoxicity of soursop (Anona muricata Linn leaves and pearl grass (Hedyotis corymbosa (L. Lam. on the hormone-dependent human breast carcinoma Michigan Cancer Foundation-7 (MCF-7 cell line. METHODS This study used two types of solvents (water and ethanol in the extraction process and two incubation times (24 hours and 48 hours in the MTT assays to analyze the cytotoxic effects of both plants. RESULTS Preliminary results showed that the ethanolic extract of soursop leaves (SE displayed cytotoxic effects against MCF-7 on 24- and 48-hour incubation times with IC50 values of 88.788 μg/ml and 14.678 μg/ml, respectively. Ethanolic pearl grass extract (PE showed similar results, with IC50 values of 65.011 μg/ ml on 24-hour incubation time and 52.329 μg/ml on 48-hour incubation time against MCF-7 cell line. However, the water extract of both plants displayed lower cytotoxic effect against MCF-7 cell line. CONCLUSION The ethanolic extract of both plants displayed cytotoxic effect against MCF-7. Soursop (Anona muricata Linn leaves have the strongest cytotoxic activity against MCF-7 breast cancer cell line.

Enabling Tussle-Agile Inter-networking Architectures by Underlay Virtualisation

Science.gov (United States)

Dianati, Mehrdad; Tafazolli, Rahim; Moessner, Klaus

In this paper, we propose an underlay inter-network virtualisation framework in order to enable tussle-agile flexible networking over the existing inter-network infrastructures. The functionalities that inter-networking elements (transit nodes, access networks, etc.) need to support in order to enable virtualisation are discussed. We propose the base architectures of each the abstract elements to support the required inter-network virtualisation functionalities.

Is floral divergence sufficient to maintain species boundaries upon secondary contact in Mediterranean food-deceptive orchids?

OpenAIRE

Zitari, A; Scopece, G; Helal, A N; Widmer, A; Cozzolino, S

2011-01-01

Analyzing the processes that determine whether species boundaries are maintained on secondary contact may shed light on the early phase of speciation. In Anacamptis morio and Anacamptis longicornu, two Mediterranean orchid sister-species, we used molecular and morphological analyses, together with estimates of pollination success and experimental crosses, to assess whether floral isolation can shelter the species' genomes from genetic admixture on secondary contact. We found substantial genet...

Evaluation of anti-tuberculosis antibodies in healthy contact and non-contacts persons

International Nuclear Information System (INIS)

Aziz, N; Bukhari, M.H; Muneer, M; Tayyab, M; Chaudhry, N.A.

2006-01-01

This study was conducted to see the presence of the antimycobacterial antibodies in healthy household contacts of tuberculosis patients and healthy normal subjects who have never been in contact with tuberculosis patients. A total of 200 subjects, 120 with history of household contact and 80 without such history were included in the study. Routine Haematological investigations were performed and all the sera of 200 subjects were tested who 19M, 19G and IgA anti tuberculosis antibodies using ELISA technique. There was no difference in the average age of the household contacts and non-contacts. The complaints of pyrexia, night sweats and loss of weight was more in house hold contacts as compared to non-contacts. The awareness about BCG vaccination was equal among the household contacts and non-contacts. The combined serological positivity of the household contacts was 65.8% and the combined serological positivity for non-contacts was 34.1%. There was no statistically significant difference in the presence of 19M among household contacts as compared to non-contacts. However both IgG and 19A were present in significantly higher number of household contacts as compared to non contacts. This study concludes that the persons living in the house with a patient suffering from active pulmonary tuberculosis (household contact) have more chances of being infected with Mycobacterium tuberculosis as compared to the healthy non-contacts. (author)

Cranked cluster wave function for molecular states

International Nuclear Information System (INIS)

Horiuchi, Hisashi; Yabana, Kazuhiro; Wada, Takahiro.

1986-01-01

Construction of the cranked cluster wave function is discussed by focussing on three problems; the self-consistency between the potential and the density distribution, the properties of the rotational angular frequency which is strongly influenced by the inter-cluster Pauli principle and by the parity projection, and the spin alignment along the rotation axis with the resulting structure-change of the molecular state. (author)

Replacement of asymmetric synaptic profiles in the molecular layer of dentate gyrus following cycloheximide in the pilocarpine model in rats.

Directory of Open Access Journals (Sweden)

Simone eBittencourt

2015-11-01

Full Text Available Mossy fiber sprouting is among the best-studied forms of post-lesional synaptic plasticity and is regarded by many as contributory to seizures in both humans and animal models of epilepsy. It is not known whether mossy fiber sprouting increases the number of synapses in the molecular layer or merely replaces lost contacts. Using the pilocarpine model of status epilepticus to induce mossy fiber sprouting, and cycloheximide to block this sprouting, we evaluated at the ultrastructural level the number and type of asymmetric synaptic contacts in the molecular layer of the dentate gyrus. As expected, whereas pilocarpine-treated rats had dense silver grain deposits in the inner molecular layer (reflecting mossy fiber sprouting, pilocarpine+cycloheximide-treated animals did not differ from controls. Both groups of treated rats (Pilo group and CHX+Pilo group had reduced density of asymmetric synaptic profiles (putative excitatory synaptic contacts, which was greater for cycloheximide-treated animals. For both treated groups the loss of excitatory synaptic contacts was even greater in the outer molecular layer than in the best studied inner molecular layer (in which mossy fiber sprouting occurs. These results indicate that mossy fiber sprouting tends to replace lost synaptic contacts rather than increase the absolute number of contacts. We speculate that the overall result is more consistent with restored rather than with increased excitability.

Large-Area, Ensemble Molecular Electronics: Motivation and Challenges.

Science.gov (United States)

Vilan, Ayelet; Aswal, Dinesh; Cahen, David

2017-03-08

We review charge transport across molecular monolayers, which is central to molecular electronics (MolEl), using large-area junctions (NmJ). We strive to provide a wide conceptual overview of three main subtopics. First, a broad introduction places NmJ in perspective to related fields of research and to single-molecule junctions (1mJ) in addition to a brief historical account. As charge transport presents an ultrasensitive probe for the electronic perfection of interfaces, in the second part ways to form both the monolayer and the contacts are described to construct reliable, defect-free interfaces. The last part is dedicated to understanding and analyses of current-voltage (I-V) traces across molecular junctions. Notwithstanding the original motivation of MolEl, I-V traces are often not very sensitive to molecular details and then provide a poor probe for chemical information. Instead, we focus on how to analyze the net electrical performance of molecular junctions, from a functional device perspective. Finally, we point to creation of a built-in electric field as a key to achieve functionality, including nonlinear current-voltage characteristics that originate in the molecules or their contacts to the electrodes. This review is complemented by a another review that covers metal-molecule-semiconductor junctions and their unique hybrid effects.

Evaluating wildlife-cattle contact rates to improve the understanding of dynamics of bovine tuberculosis transmission in Michigan, USA.

Science.gov (United States)

Lavelle, Michael J; Kay, Shannon L; Pepin, Kim M; Grear, Daniel A; Campa, Henry; VerCauteren, Kurt C

2016-12-01

Direct and indirect contacts among individuals drive transmission of infectious disease. When multiple interacting species are susceptible to the same pathogen, risk assessment must include all potential host species. Bovine tuberculosis (bTB) is an example of a disease that can be transmitted among several wildlife species and to cattle, although the potential role of several wildlife species in spillback to cattle remains unclear. To better understand the complex network of contacts and factors driving disease transmission, we fitted proximity logger collars to beef and dairy cattle (n=37), white-tailed deer (Odocoileus virginianus; n=29), raccoon (Procyon lotor; n=53), and Virginia opossum (Didelphis virginiana; n=79) for 16 months in Michigan's Lower Peninsula, USA. We determined inter- and intra-species direct and indirect contact rates. Data on indirect contact was calculated when collared animals visited stationary proximity loggers placed at cattle feed and water resources. Most contact between wildlife species and cattle was indirect, with the highest contact rates occurring between raccoons and cattle during summer and fall. Nearly all visits (>99%) to cattle feed and water sources were by cattle, whereas visitation to stored cattle feed was dominated by deer and raccoon (46% and 38%, respectively). Our results suggest that indirect contact resulting from wildlife species visiting cattle-related resources could pose a risk of disease transmission to cattle and deserves continued attention with active mitigation. Published by Elsevier B.V.

Contact detection acceleration in pebble flow simulation for pebble bed reactor systems

Energy Technology Data Exchange (ETDEWEB)

Li, Y.; Ji, W. [Department of Mechanical, Aerospace, and Nuclear Engineering Rensselaer, Polytechnic Institute, 110 8th street, Troy, NY 12180 (United States)

2013-07-01

Pebble flow simulation plays an important role in the steady state and transient analysis of thermal-hydraulics and neutronics for Pebble Bed Reactors (PBR). The Discrete Element Method (DEM) and the modified Molecular Dynamics (MD) method are widely used to simulate the pebble motion to obtain the distribution of pebble concentration, velocity, and maximum contact stress. Although DEM and MD present high accuracy in the pebble flow simulation, they are quite computationally expensive due to the large quantity of pebbles to be simulated in a typical PBR and the ubiquitous contacts and collisions between neighboring pebbles that need to be detected frequently in the simulation, which greatly restricted their applicability for large scale PBR designs such as PBMR400. Since the contact detection accounts for more than 60% of the overall CPU time in the pebble flow simulation, the acceleration of the contact detection can greatly enhance the overall efficiency. In the present work, based on the design features of PBRs, two contact detection algorithms, the basic cell search algorithm and the bounding box search algorithm are investigated and applied to pebble contact detection. The influence from the PBR system size, core geometry and the searching cell size on the contact detection efficiency is presented. Our results suggest that for present PBR applications, the bounding box algorithm is less sensitive to the aforementioned effects and has superior performance in pebble contact detection compared with basic cell search algorithm. (authors)

Contact detection acceleration in pebble flow simulation for pebble bed reactor systems

International Nuclear Information System (INIS)

Li, Y.; Ji, W.

2013-01-01

Pebble flow simulation plays an important role in the steady state and transient analysis of thermal-hydraulics and neutronics for Pebble Bed Reactors (PBR). The Discrete Element Method (DEM) and the modified Molecular Dynamics (MD) method are widely used to simulate the pebble motion to obtain the distribution of pebble concentration, velocity, and maximum contact stress. Although DEM and MD present high accuracy in the pebble flow simulation, they are quite computationally expensive due to the large quantity of pebbles to be simulated in a typical PBR and the ubiquitous contacts and collisions between neighboring pebbles that need to be detected frequently in the simulation, which greatly restricted their applicability for large scale PBR designs such as PBMR400. Since the contact detection accounts for more than 60% of the overall CPU time in the pebble flow simulation, the acceleration of the contact detection can greatly enhance the overall efficiency. In the present work, based on the design features of PBRs, two contact detection algorithms, the basic cell search algorithm and the bounding box search algorithm are investigated and applied to pebble contact detection. The influence from the PBR system size, core geometry and the searching cell size on the contact detection efficiency is presented. Our results suggest that for present PBR applications, the bounding box algorithm is less sensitive to the aforementioned effects and has superior performance in pebble contact detection compared with basic cell search algorithm. (authors)

Contact Lens Care

Science.gov (United States)

... Consumers Consumer Information by Audience For Women Contact Lens Care Share Tweet Linkedin Pin it More sharing ... www.fda.gov/medwatch Learn More about Contact Lens Care Other Tips on Contact Lenses Decorative Contact ...

Effect of the Debye screening on the tunnel current through simple electrochemical bridged contact

DEFF Research Database (Denmark)

Kuznetsov, A.M.; Medvedev, Oleg; Ulstrup, Jens

2008-01-01

General equations for tunnel current through electrochemical contact containing a redox-center in molecular bridge group are observed with allowing for potential distribution in the tunnel gap. Simple approximate expressions appropriate for the analysis of experimental data are also derived. The ...

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales.

Science.gov (United States)

Huang, Shiping

2017-11-13

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Nanotribology investigations with classical molecular dynamics

NARCIS (Netherlands)

Solhjoo, Soheil

2017-01-01

This thesis presents a number of nanotribological problems investigated by means of classical molecular dynamics (MD) simulations, within the context of the applicability of continuum mechanics contact theories at the atomic scale. Along these lines, three different themes can be recognized herein:

Photosensitized Oxygenations of Hexamethylbenzene in Phase Contact Enhanced Microreactor

International Nuclear Information System (INIS)

Park, Chan Yi; Park, Jeong Hyeon; Lim Hyo Jin; Hwang, Geumsook; Park, Chan Pil

2014-01-01

Activated singlet oxygen ( 1 O 2 ) has successfully been utilized in production of various compounds including fragrances, pharmaceuticals, and fine chemicals. However, the traditional reaction required a prolonged reaction time due to the difficulty of introducing adequate light and oxygen into the solution. Low contact probability between four species of oxygen, photosensitizer, light, and reagent is an inherent drawback of the traditional photoreaction. Molecular diffusion distance is the most important factor in the heterogeneous reactions including gas-liquid, gassolid, liquid-solid, and immiscible liquid-liquid. Therefore, rates of reaction are closely depended on the distance. Microreactor has provided a distinct advantage in the short molecular diffusion distance due to the high surface-to-volume ratio driven by narrow fluidic channels

Carbon dioxide sorption in a nanoporous octahedral molecular sieve

Science.gov (United States)

Williamson, Izaak; Nelson, Eric B.; Li, Lan

2015-08-01

We have performed first-principles density functional theory calculations, incorporated with van der Waals interactions, to study CO2 adsorption and diffusion in nanoporous solid—OMS-2 (Octahedral Molecular Sieve). We found the charge, type, and mobility of a cation, accommodated in a porous OMS-2 material for structural stability, can affect not only the OMS-2 structural features but also CO2 sorption performance. This paper targets K+, Na+, and Ba2+ cations. First-principles energetics and electronic structure calculations indicate that Ba2+ has the strongest interaction with the OMS-2 porous surface due to valence electrons donation to the OMS-2 and molecular orbital hybridization. However, the Ba-doped OMS-2 has the worst CO2 uptake capacity. We also found evidence of sorption hysteresis in the K- and Na-doped OMS-2 materials.

Synthesis and properties of ionic polyurethane dispersions: influence of polyol molecular weight

International Nuclear Information System (INIS)

Valipour Ebrahimi, M.; Barikani, M.; Mohammad Seyed Mohaghegh, S.

2006-01-01

A series of water dispersible polyurethanes containing carboxylate anion as the hydrophilic pendant group were prepared from toluene diisocyanate (TDI), 1,4- butanediol (1,4-BDO), dimethylol propionic acid and different molecular weight of polytetramethylene glycol . IR Spectroscopy was used to check the end of polymerization reaction and characterization of polymer. The effect of polytetramethylene glycol molecular weight was studied on the particle size distribution, contact angle, and mechanical and thermal properties of the emulsion-cast films. Average particle size of prepared polyurethane emulsions decreases with increasing the polytetramethylene glycol molecular weight. Tensile strength and hardness decrease and elongation-at-break and contact angle increase with increase of the polytetramethylene glycol molecular weight. Thermal property and thermal stability are also effected by variation of polytetramethylene glycol molecular weight. The thermal stability increases with increasing polytetramethylene glycol molecular weight. Glass transition temperature (T g ) moved toward the lower temperatures by increasing molecular weight of the polyol. Decrease in T g and tensile properties are interpreted in terms of the decrease in hard segments and the increase in chain flexibility and phase separation in high molecular weight polytetramethylene glycol based polyurethane

The investigation of contact line effect on nanosized droplet wetting behavior with solid temperature condition

Science.gov (United States)

Haegon, Lee; Joonsang, Lee

2017-11-01

In many multi-phase fluidic systems, there are essentially contact interfaces including liquid-vapor, liquid-solid, and solid-vapor phase. There is also a contact line where these three interfaces meet. The existence of these interfaces and contact lines has a considerable impact on the nanoscale droplet wetting behavior. However, recent studies have shown that Young's equation does not accurately represent this behavior at the nanoscale. It also emphasized the importance of the contact line effect.Therefore, We performed molecular dynamics simulation to imitate the behavior of nanoscale droplets with solid temperature condition. And we find the effect of solid temperature on the contact line motion. Furthermore, We figure out the effect of contact line force on the wetting behavior of droplet according to the different solid temperature condition. With solid temperature condition variation, the magnitude of contact line friction decreases significantly. We also divide contact line force by effect of bulk liquid, interfacial tension, and solid surface. This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) (No. 2015R1A5A1037668) and BrainKorea21plus.

Use of an ex vivo local lymph node assay to assess contact hypersensitivity potential.

Science.gov (United States)

Piccotti, Joseph R; Kawabata, Thomas T

2008-07-01

The local lymph node assay (LLNA) is used to assess the contact hypersensitivity potential of compounds. In the standard assay, mice are treated topically with test compound to the dorsum of both ears on Days 1-3. The induction of a hypersensitivity response is assessed on Day 6 by injecting [(3)H]-thymidine into a tail vein and measuring thymidine incorporation into DNA of lymph node cells draining the ears. The ex vivo LLNA is conducted similarly except lymphocyte proliferation is assessed after in vitro incubation of lymph node cells with [(3)H]-thymidine, which significantly reduces the amount of radioactive waste. The current study tested the use of this approach for hazard assessment of contact hypersensitivity and to estimate allergenic potency. Female BALB/c mice were treated on Days 1-3 with two nonsensitizers (4' -methoxyacetophenone, diethyl phthalate), three weak sensitizers (hydroxycitronellal, eugenol, citral), one weak-to-moderate sensitizer (hexylcinnamic aldehyde), two moderate sensitizers (isoeugenol, phenyl benzoate), and one strong sensitizer (dinitrochlorobenzene). On Day 6, isolated lymph node cells were incubated overnight with [(3)H]-thymidine and thymidine incorporation was measured by liquid scintillation spectrophotometry. The ex vivo LLNA accurately distinguished the contact sensitizers from the nonsensitizing chemicals, and correctly ranked the relative potency of the compounds tested. The EC3 values, i.e., the effective concentration of test substance needed to induce a stimulation index of 3, were as follows: 4' -methoxyacetophenone (> 50%), diethyl phthalate (> 50%), hydroxycitronellal (20.4%), eugenol (13.6%), citral (8.9%), isoeugenol (3.8%), hexylcinnamic aldehyde (2.7%), phenyl benzoate (2%), and dinitrochlorobenzene (0.02%). In addition, low inter-animal and inter-experiment variability was seen with 25% hexyl-cinnamic aldehyde (assay positive control). The results of the ex vivo LLNA in the current study were consistent with

Intrinsic work function of molecular films

International Nuclear Information System (INIS)

Ivančo, Ján

2012-01-01

The electronic properties of molecular films are analysed with the consideration of the molecular orientation. The study demonstrates that surfaces of electroactive oligomeric molecular films can be classified—analogously to the elemental surfaces—by their intrinsic work functions. The intrinsic work function of molecular films is correlated with their ionisation energies; again, the behaviour is analogous to the correlation existing between the first ionisation energy of elements and the work function of the corresponding elemental surfaces. The proposed intrinsic work-function concept suggests that the mechanism for the energy-level alignment at the interfaces associated with molecular films is virtually controlled by work functions of materials brought into the contact. - Highlights: ► Molecular films exhibit their own (intrinsic) work function. ► Intrinsic work function is correlated with ionisation energy of molecular films. ► Intrinsic work function determines dipole at interface with a particular surface. ► Surface vacuum-level change upon film growth does not relate to interfacial dipole.

Apparent contact angle and contact angle hysteresis on liquid infused surfaces.

Science.gov (United States)

Semprebon, Ciro; McHale, Glen; Kusumaatmaja, Halim

2016-12-21

We theoretically investigate the apparent contact angle and contact angle hysteresis of a droplet placed on a liquid infused surface. We show that the apparent contact angle is not uniquely defined by material parameters, but also has a dependence on the relative size between the droplet and its surrounding wetting ridge formed by the infusing liquid. We derive a closed form expression for the contact angle in the limit of vanishing wetting ridge, and compute the correction for small but finite ridge, which corresponds to an effective line tension term. We also predict contact angle hysteresis on liquid infused surfaces generated by the pinning of the contact lines by the surface corrugations. Our analytical expressions for both the apparent contact angle and contact angle hysteresis can be interpreted as 'weighted sums' between the contact angles of the infusing liquid relative to the droplet and surrounding gas phases, where the weighting coefficients are given by ratios of the fluid surface tensions.

Evaluation of metal–nanowire electrical contacts by measuring contact end resistance

International Nuclear Information System (INIS)

Park, Hongsik; Beresford, Roderic; Xu, Jimmy; Ha, Ryong; Choi, Heon-Jin; Shin, Hyunjung

2012-01-01

It is known, but often unappreciated, that the performance of nanowire (NW)-based electrical devices can be significantly affected by electrical contacts between electrodes and NWs, sometimes to the extent that it is really the contacts that determine the performance. To correctly understand and design NW device operation, it is thus important to carefully measure the contact resistance and evaluate the contact parameters, specific contact resistance and transfer length. A four-terminal pattern or a transmission line model (TLM) pattern has been widely used to measure contact resistance of NW devices and the TLM has been typically used to extract contact parameters of NW devices. However, the conventional method assumes that the electrical properties of semiconducting NW regions covered by a metal are not changed after electrode formation. In this study, we report that the conventional methods for contact evaluation can give rise to considerable errors because of an altered property of the NW under the electrodes. We demonstrate that more correct contact resistance can be measured from the TLM pattern rather than the four-terminal pattern and correct contact parameters including the effects of changed NW properties under electrodes can be evaluated by using the contact end resistance measurement method. (paper)

Inter-decadal change of the lagged inter-annual relationship between local sea surface temperature and tropical cyclone activity over the western North Pacific

Science.gov (United States)

Zhao, Haikun; Wu, Liguang; Raga, G. B.

2018-02-01

This study documents the inter-decadal change of the lagged inter-annual relationship between the TC frequency (TCF) and the local sea surface temperature (SST) in the western North Pacific (WNP) during 1979-2014. An abrupt shift of the lagged relationship between them is observed to occur in 1998. Before the shift (1979-1997), a moderately positive correlation (0.35) between previous-year local SST and TCF is found, while a significantly negative correlation (- 0.71) is found since the shift (1998-2014). The inter-decadal change of the lagged relationship between TCF and local SST over the WNP is also accompanied by an inter-decadal change in the lagged inter-annual relationship between large-scale factors affecting TCs and local SST over the WNP. During 1998-2014, the previous-year local SST shows a significant negative correlation with the mid-level moisture and a significant positive correlation with the vertical wind shear over the main development region of WNP TC genesis. Almost opposite relationships are seen during 1979-1997, with a smaller magnitude of the correlation coefficients. These changes are consistent with the changes of the lagged inter-annual relationship between upper- and lower-level winds and local SST over the WNP. Analyses further suggests that the inter-decadal shift of the lagged inter-annual relationship between WNP TCF and local SST may be closely linked to the inter-decadal change of inter-annual SST transition over the tropical central-eastern Pacific associated with the climate regime shift in the late 1990s. Details on the underlying physical process need further investigation using observations and simulations.

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

KAUST Repository

Abdel-Azeim, Safwat; Chermak, Edrisse; Vangone, Anna; Oliva, Romina; Cavallo, Luigi

2014-01-01

of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility

Contextualizing Intergroup Contact: Do Political Party Cues Enhance Contact Effects?

DEFF Research Database (Denmark)

Sønderskov, Kim Mannemar; Thomsen, Jens Peter Frølund

2015-01-01

This article examines intergroup contact effects in different political contexts. We expand on previous efforts of social psychologists by incorporating the messages of political parties as a contextual trigger of group membership awareness in contact situations. We argue that the focus among...... political parties on us-them categorizations heightens the awareness of group memberships. This focus in turn enhances the positive intergroup contact effect by stimulating majority members to perceive contacted persons as prototypical outgroup members. A multilevel analysis of 22 countries and almost 37......,000 individuals confirms that the ability of intergroup contact to reduce antiforeigner sentiment increases when political parties focus intensively on immigration issues and cultural differences. Specifically, both workplace contact and interethnic friendship become more effective in reducing antiforeigner...

Religiones omnívoras: el chamanismo chané y las relaciones interétnicas

Directory of Open Access Journals (Sweden)

Diego Villar

2007-12-01

Full Text Available Of Arawak origin, the ethnic group identified as the Chané indigenous group in the Amerindian literature, settled on the eastern slopes of the Andes before the Conquest of the Occidental region or Paraguayan Chaco took place. There, this group engaged in complex inter-ethnic relationships with other Guarani-speaking ethnic groups, Chaco natives, and thereafter, as the colonization process consolidated, with several Creole social agents: landowners, foremen of sugar plantations, the military, and missionaries. Supported by ethnographic and ethno-historical documents, the author suggests that the open, flexible, malleable and integrating organization of Chané shamanism was marked by these multiple historical interactions, thereby becoming an ideal symbolic language to reflect the problems arising from situations of intercultural contact.

Measuring contact area in a sliding human finger-pad contact.

Science.gov (United States)

Liu, X; Carré, M J; Zhang, Q; Lu, Z; Matcher, S J; Lewis, R

2018-02-01

The work outlined in this paper was aimed at achieving further understanding of skin frictional behaviour by investigating the contact area between human finger-pads and flat surfaces. Both the static and the dynamic contact areas (in macro- and micro-scales) were measured using various techniques, including ink printing, optical coherence tomography (OCT) and Digital Image Correlation (DIC). In the studies of the static measurements using ink printing, the experimental results showed that the apparent and the real contact area increased with load following a piecewise linear correlation function for a finger-pad in contact with paper sheets. Comparisons indicated that the OCT method is a reliable and effective method to investigate the real contact area of a finger-pad and allow micro-scale analysis. The apparent contact area (from the DIC measurements) was found to reduce with time in the transition from the static phase to the dynamic phase while the real area of contact (from OCT) increased. The results from this study enable the interaction between finger-pads and contact object surface to be better analysed, and hence improve the understanding of skin friction. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

47 CFR 25.279 - Inter-satellite service.

Science.gov (United States)

2010-10-01

... 47 Telecommunication 2 2010-10-01 2010-10-01 false Inter-satellite service. 25.279 Section 25.279 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE COMMUNICATIONS Technical Operations § 25.279 Inter-satellite service. (a) Any satellite communicating with other space...

Inter-Organisational Coordination in Ramp-Up Execution

DEFF Research Database (Denmark)

Christensen, Irene; Karlsson, Christer

the degree of fragmentation in the process planning and execution. Resource dependence theory (RDT) is used as central explanatory framework for inter-organisational interdependencies formation throughout the planning and execution of the ramp-up activities and milestones. This study aims at exploring inter...

Electric contact arcing

International Nuclear Information System (INIS)

Cuthrell, R.E.

1976-01-01

Electrical contacts must function properly in many types of components used in nuclear weapon systems. Design, application, and testing of these components require detailed knowledge of chemical and physical phenomena associated with stockpile storage, stockpile testing, and operation. In the past, investigation of these phenomena has led to significant discoveries on the effects of surface contaminants, friction and wear, and the mechanics of closure on contact performance. A recent investigation of contact arcing phenomena which revealed that, preceding contact closure, arcs may occur at voltages lower than had been previously known is described. This discovery is important, since arcing may damage contacts, and repetitive testing of contacts performed as part of a quality assurance program might produce cumulative damage that would yield misleading life-test data and could prevent proper operation of the contacts at some time in the future. This damage can be avoided by determining the conditions under which arcing occurs, and ensuring that these conditions are avoided in contact testing

Inter-particle and interfacial interaction of magnetic nanoparticles

International Nuclear Information System (INIS)

Bae, Che Jin; Hwang, Yosun; Park, Jongnam; An, Kwangjin; Lee, Youjin; Lee, Jinwoo; Hyeon, Taeghwan; Park, J.-G.

2007-01-01

In order to understand inter-particle as well as interfacial interaction of magnetic nanoparticles, we have prepared several Fe 3 O 4 nanoparticles in the ranges from 3 to 50 nm. These nanoparticles are particularly well characterized in terms of size distribution with a standard deviation (σ) in size less than 0.4 nm. We investigated the inter-particle interaction by measuring the magnetic properties of the nanoparticles while controlling inter-particle distances by diluting the samples with solvents. According to this study, blocking temperatures dropped by 8-17 K with increasing the inter-particle distances from a few nm to 140 nm while the overall shape and qualitative behavior of the magnetization remain unchanged. It implies that most features observed in the magnetic properties of the nanoparticles are due to the intrinsic properties of the nanoparticles, not due to the inter-particle interaction. We then examined possible interfacial magnetic interaction in the core-shell structure of our Fe 3 O 4 nanoparticles

Radiation-heterogeneous processes on the surface of stainless steel in contact with water

International Nuclear Information System (INIS)

Garibov, A.; Agayev, T.N.; Velibekova, G.Z.; Ismayilov, Sh.S.; Aliyev, A.G.

2003-01-01

Full text: Stainless steels are one of prevailing materials of nuclear power engineering. Under operating conditions in real systems they are exposed to influence of ionizing radiation in contact with various environments. Therefore in the processes of corrosion and destruction of stainless steels special significance takes on surface processes and subsequent heterogeneous processes with their participation. In this report the results of research of nuclear-heterogeneous processes regularities in contact with stainless steel of nuclear reactors with water under influence of γ-quanta in the temperature range 300-573 K are given. Radiolytic processes in water are investigated comprehensively and therefore it was taken as modelling system for titration of surface defects and secondary electrons, emitted from metal. It was determined, that radiation processes in stainless steel give rise to the increasing of energy output of molecular hydrogen at water radiolysis from 0.45 molecule/100 eV at pure water radiolysis at 296 K up to 3.4 molecule/100 eV at the presence of stainless steel at 300 K. With increase of temperature the output of molecular hydrogen increases up to 8.2 molecule/100 eV at 573 K. Processes of lattice damage in samples of stainless steel under influence of γ-rays were investigated by electrophysical method. Influence of γ-radiation on stainless steel in contact with water at temperatures T ≤ 423 K and initial values of radiation dose D ≤ 200 kGy given rise to the reduction of electrical resistivity of samples. At doses D≥200 kGy electrical resistivity is increased. Increase of temperature from 333 K up to 423 K lead to the reduction of dose value, at which the transition to resistance increase, from 200 kGy up to 100 kGy occurs. At T≥523 K insoluble oxide phase is formed on a surface of metal which give rise to the increase of electrical resistivity of stainless steel samples. Surface oxide film formed in contact of stainless steel + H 2 O

Inter-library Service Brokerage in LicenseScript

NARCIS (Netherlands)

Chong, C.N.; Etalle, Sandro; Hartel, Pieter H.; Joosten, Rieks; Kleinhuis, Geert

Inter-library loan involves interaction among a dynamic number of digital libraries and users. Therefore, inter-library service management is complex. We need to handle different and conflicting requirements of services from the digital libraries and users. To resolve this problem, we present the

Mass social contact interventions and their effect on mental health related stigma and intended discrimination

Directory of Open Access Journals (Sweden)

Evans-Lacko Sara

2012-06-01

Full Text Available Abstract Background Stigma and discrimination associated with mental health problems is an important public health issue, and interventions aimed at reducing exposure to stigma and discrimination can improve the lives of people with mental health problems. Social contact has long been considered to be one of the most effective strategies for improving inter-group relations. For this study, we assess the impact of a population level social contact intervention among people with and without mental health problems. Methods This study investigated the impact of social contact and whether presence of specific facilitating factors (equal status, common goals, cooperation and friendship potential: (1 improves intended stigmatising behaviour; (2 increases future willingness to disclose a mental health problem; and (3 promotes behaviours associated with anti-stigma campaign engagement. Two mass participation social contact programmes within England’s Time to Change campaign were evaluated via a 2-part questionnaire. 403 participants completed initial questionnaires (70% paper, 30% online and 83 completed follow-up questionnaires online 4–6 weeks later. Results This study investigated the impact of social contact and whether presence of specific facilitating factors (equal status, common goals, cooperation and friendship potential: (1 improves intended stigmatising behaviour; (2 increases future willingness to disclose a mental health problem; and (3 promotes behaviours associated with anti-stigma campaign engagement. Two mass participation social contact programmes within England’s Time to Change campaign were evaluated via a 2-part questionnaire. 403 participants completed initial questionnaires (70% paper, 30% online and 83 completed follow-up questionnaires online 4–6 weeks later. Campaign events facilitated meaningful intergroup social contact between individuals with and without mental health problems. Presence of facilitating conditions

Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand-Receptor Complexes.

Science.gov (United States)

Hatmal, Ma'mon M; Taha, Mutasem O

2018-04-23

We previously combined molecular dynamics (classical or simulated annealing) with ligand-receptor contacts analysis as a means to extract valid pharmacophore model(s) from single ligand-receptor complexes. However, molecular dynamics methods are computationally expensive and time-consuming. Here we describe a novel method for extracting valid pharmacophore model(s) from a single crystallographic structure within a reasonable time scale. The new method is based on ligand-receptor contacts analysis following energy relaxation of a predetermined set of randomly deformed complexes generated from the targeted crystallographic structure. Ligand-receptor contacts maintained across many deformed/relaxed structures are assumed to be critical and used to guide pharmacophore development. This methodology was implemented to develop valid pharmacophore models for PI3K-γ, RENIN, and JAK1. The resulting pharmacophore models were validated by receiver operating characteristic (ROC) analysis against inhibitors extracted from the CHEMBL database. Additionally, we implemented pharmacophores extracted from PI3K-γ to search for new inhibitors from the National Cancer Institute list of compounds. The process culminated in new PI3K-γ/mTOR inhibitory leads of low micromolar IC 50 s.

Spontaneous Spreading of a Droplet: The Role of Solid Continuity and Advancing Contact Angle.

Science.gov (United States)

Jiang, Youhua; Sun, Yujin; Drelich, Jaroslaw W; Choi, Chang-Hwan

2018-05-01

Spontaneous spreading of a droplet on a solid surface is poorly understood from a macroscopic level down to a molecular level. Here, we investigate the effect of surface topography and wettability on spontaneous spreading of a water droplet. Spreading force is measured for a suspended droplet that minimizes interference of kinetic energy in the spontaneous spreading during its contact with solid surfaces of discontinuous (pillar) and continuous (pore) patterns with various shapes and dimensions. Results show that a droplet cannot spread spontaneously on pillared surfaces regardless of their shapes or dimensions because of the solid discontinuity. On the contrary, a droplet on pored surfaces can undergo spontaneous spreading whose force increases with a decrease in the advancing contact angle. Theoretical models based on both the system free energy and capillary force along the contact line validate the direct and universal dependency of the spontaneous spreading force on the advancing contact angle.

Contact Stress Generation on the UHMWPE Tibial Insert

Directory of Open Access Journals (Sweden)

S. Petrović Savić

2014-12-01

Full Text Available Total knee replacement (TKR is considered, during last years, as a very successful surgical technique for removing knee joint deformities and eliminating pain caused by cartilage damage. In literature, as primary causes for knee joint endoprothesis damage are cited complex movements which cause occurrences of complex stress conditions, sagital radius conformity, sliding, types of materials etc. Aim of this study is analysis of contact stresses that occur on tibial implant for 15°, 45° and 60° knee flexion and 50 kg, 75 kg, 100 kg and 125 kg weight. Knee joint prosthesis model and finite elements method (FEM analysis are done in software Catia V5. For this analysis we used ultra-high molecular weight polyethylene (UHMWPE for tibial implant material and AISI 316, AISI 317, AISI 321, 17-4PH, CoCrMo, Ti6Al4V and SAE A-286 for femoral component materials. Results show that area of maximal contact stress is identified in medial and lateral part of tibial implant. Von Mises stress values vary regarding of flexion degree and weight, but values are approximate for types of chosen materials. Contact stress location corresponds to damage that occur on tibial implant during exploitation.

Stick-Slip Motion of Moving Contact Line on Chemically Patterned Surfaces

KAUST Repository

Wu, Congmin; Lei, Siulong; Qian, Tiezheng; Wang, Xiaoping

2009-01-01

Based on our continuum hydrodynamic model for immiscible two-phase flows at solid surfaces, the stick-slip motion has been predicted for moving contact line at chemically patterned surfaces [Wang et al., J. Fluid Mech., 605 (2008), pp. 59-78]. In this paper we show that the continuum predictions can be quantitatively verified by molecular dynamics (MD) simulations. Our MD simulations are carried out for two immiscible Lennard-Jones fluids confined by two planar solid walls in Poiseuille flow geometry. In particular, one solid surface is chemically patterned with alternating stripes. For comparison, the continuum model is numerically solved using material parameters directly measured in MD simulations. From oscillatory fluid-fluid interface to intermittent stick-slip motion of moving contact line, we have quantitative agreement between the continuum and MD results. This agreement is attributed to the accurate description down to molecular scale by the generalized Navier boundary condition in our continuum model. Numerical results are also presented for the relaxational dynamics of fluid-fluid interface, in agreement with a theoretical analysis based on the Onsager principle of minimum energy dissipation. © 2010 Global-Science Press.

Infusing an Inter-Professional and Inter-University Perspective into Healthcare Education

Science.gov (United States)

Goldberg, Lynette R.; Koontz, Jennifer Scott; Downs, David; Uhlig, Paul; Kumar, Neil G.; Shah, Sapna; Clark, Paige E.; Coiner, Christina; Crumrine, Daiquirie

2010-01-01

A national (USA) student-led, case-based CLinician/Administrator Relationship Improvement OrganizatioN (CLARION) competition focuses students in medical and related healthcare programs on the provision of healthcare that is safe, timely, equitable, patient-centred, effective and efficient. Students work in four-person, inter-professional teams to…

FY1995 study of high density near-contact magnetic recording using spin valve head; 1995 nendo spin valve head ni yoru chokomitsudo near contact jiki kiroku no kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-03-01

Development of high performance spin valves formed by amorphous magnetic layer and head-medium interface with nano-thickness molecular film for realizing an ultra-high density of 20 Gbit/in{sup 2} using contact recording. The giant magnetoresistance effect was investigated for spin valves using very thin amorphous magnetic layer. In amorphous-CoFeB/Cu/ Co spin valves, the maximum MR ratio of 6% was achieved at the thickness of the amorphous layer of 2 nm. The spin valves with the amorphous layer exhibit very good thermal stability. Design guideline for molecularly thin lubricant was established using newly derived lubrication equation considering lubricant porosity. Novel method for accurately measuring surface force due to molecularly thin lubricant was developed by using Michelson interferometry to detect cantilever displacement, which enabled two-dimensional transient force measurement. (NEDO)

Atmospheric Correction Inter-Comparison Exercise

Directory of Open Access Journals (Sweden)

Georgia Doxani

2018-02-01

Full Text Available The Atmospheric Correction Inter-comparison eXercise (ACIX is an international initiative with the aim to analyse the Surface Reflectance (SR products of various state-of-the-art atmospheric correction (AC processors. The Aerosol Optical Thickness (AOT and Water Vapour (WV are also examined in ACIX as additional outputs of AC processing. In this paper, the general ACIX framework is discussed; special mention is made of the motivation to initiate the experiment, the inter-comparison protocol, and the principal results. ACIX is free and open and every developer was welcome to participate. Eventually, 12 participants applied their approaches to various Landsat-8 and Sentinel-2 image datasets acquired over sites around the world. The current results diverge depending on the sensors, products, and sites, indicating their strengths and weaknesses. Indeed, this first implementation of processor inter-comparison was proven to be a good lesson for the developers to learn the advantages and limitations of their approaches. Various algorithm improvements are expected, if not already implemented, and the enhanced performances are yet to be assessed in future ACIX experiments.

Numerical methods for two-phase flow with contact lines

Energy Technology Data Exchange (ETDEWEB)

Walker, Clauido

2012-07-01

This thesis focuses on numerical methods for two-phase flows, and especially flows with a moving contact line. Moving contact lines occur where the interface between two fluids is in contact with a solid wall. At the location where both fluids and the wall meet, the common continuum descriptions for fluids are not longer valid, since the dynamics around such a contact line are governed by interactions at the molecular level. Therefore the standard numerical continuum models have to be adjusted to handle moving contact lines. In the main part of the thesis a method to manipulate the position and the velocity of a contact line in a two-phase solver, is described. The Navier-Stokes equations are discretized using an explicit finite difference method on a staggered grid. The position of the interface is tracked with the level set method and the discontinuities at the interface are treated in a sharp manner with the ghost fluid method. The contact line is tracked explicitly and its dynamics can be described by an arbitrary function. The key part of the procedure is to enforce a coupling between the contact line and the Navier-Stokes equations as well as the level set method. Results for different contact line models are presented and it is demonstrated that they are in agreement with analytical solutions or results reported in the literature.The presented Navier-Stokes solver is applied as a part in a multiscale method to simulate capillary driven flows. A relation between the contact angle and the contact line velocity is computed by a phase field model resolving the micro scale dynamics in the region around the contact line. The relation of the microscale model is then used to prescribe the dynamics of the contact line in the macro scale solver. This approach allows to exploit the scale separation between the contact line dynamics and the bulk flow. Therefore coarser meshes can be applied for the macro scale flow solver compared to global phase field simulations

[Precision medicine: new opportunities and challenges for molecular epidemiology].

Science.gov (United States)

Song, Jing; Hu, Yonghua

2016-04-01

Since the completion of the Human Genome Project in 2003 and the announcement of the Precision Medicine Initiative by U.S. President Barack Obama in January 2015, human beings have initially completed the " three steps" of " genomics to biology, genomics to health as well as genomics to society". As a new inter-discipline, the emergence and development of precision medicine have relied on the support and promotion from biological science, basic medicine, clinical medicine, epidemiology, statistics, sociology and information science, etc. Meanwhile, molecular epidemiology is considered to be the core power to promote precision medical as a cross discipline of epidemiology and molecular biology. This article is based on the characteristics and research progress of medicine and molecular epidemiology respectively, focusing on the contribution and significance of molecular epidemiology to precision medicine, and exploring the possible opportunities and challenges in the future.

Allergic Contact Dermatitis

Directory of Open Access Journals (Sweden)

Meltem Önder

2009-03-01

Full Text Available Allergic contact dermatitis is the delayed type hypersensitivity reaction to exogenous agents. Allergic contact dermatitis may clinically present acutely after allergen exposure and initial sensitization in a previously sensitized individual. Acute phase is characterized by erythematous, scaly plaques. In severe cases vesiculation and bullae in exposed areas are very characteristic. Repeated or continuous exposure of sensitized individual with allergen result in chronic dermatitis. Lichenification, erythematous plaques, hyperkeratosis and fissuring may develop in chronic patients. Allergic contact dermatitis is very common dermatologic problem in dermatology daily practice. A diagnosis of contact dermatitis requires the careful consideration of patient history, physical examination and patch testing. The knowledge of the clinical features of the skin reactions to various contactans is important to make a correct diagnosis of contact dermatitis. It can be seen in every age, in children textile product, accessories and touch products are common allergens, while in adults allergic contact dermatitis may be related with topical medicaments. The contact pattern of contact dermatitis depends on fashion and local traditions as well. The localization of allergic reaction should be evaluated and patients’ occupation and hobbies should be asked. The purpose of this review is to introduce to our collaques up dated allergic contact dermatitis literatures both in Turkey and in the World.

Conserving GW scheme for nonequilibrium quantum transport in molecular contacts

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Rubio, Angel

2008-01-01

We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the nonequilibrium Keldysh formalism. The scheme is general and can be used with any quasiparticle self-energy, but for practical reasons, we mainly specialize to the so......-called GW self-energy, widely used to describe the quasiparticle band structures and spectroscopic properties of extended and low-dimensional systems. We restrict the GW self-energy to a finite, central region containing the molecule, and we describe the leads by density functional theory (DFT). A minimal...

Natural variations in maternal and paternal care are associated with systematic changes in oxytocin following parent-infant contact.

Science.gov (United States)

Feldman, Ruth; Gordon, Ilanit; Schneiderman, Inna; Weisman, Omri; Zagoory-Sharon, Orna

2010-09-01

Animal studies have demonstrated that the neuropeptide oxytocin (OT) plays a critical role in processes of parent-infant bonding through mechanisms of early parental care, particularly maternal grooming and contact. Yet, the involvement of OT in human parenting remains poorly understood, no data are available on the role of OT in the development of human fathering, and the links between patterns of parental care and the OT response have not been explored in humans. One hundred and twelve mothers and fathers engaged in a 15-min play-and-contact interaction with their 4-6-month-old infants and interactions were micro-coded for patterns of parental touch. Results showed that baseline levels of plasma and salivary OT in mothers and fathers were similar, OT levels in plasma and saliva were inter-related, and OT was associated with the parent-specific mode of tactile contact. Human mothers who provided high levels of affectionate contact showed an OT increase following mother-infant interaction but such increase was not observed among mothers displaying low levels of affectionate contact. Among fathers, only those exhibiting high levels of stimulatory contact showed an OT increase. These results demonstrate consistency in the neuroendocrine basis of human parental interactions with those seen in other mammals. The findings underscore the need to provide opportunities for paternal care to trigger the biological basis of fatherhood and suggest that interventions that permit social engagement may be recommended in conditions of diminished maternal-infant contact, such as prematurity or postpartum depression. Copyright 2010 Elsevier Ltd. All rights reserved.

MRI-based analysis of patellofemoral cartilage contact, thickness, and alignment in extension, and during moderate and deep flexion.

Science.gov (United States)

Freedman, Benjamin R; Sheehan, Frances T; Lerner, Amy L

2015-10-01

Several factors are believed to contribute to patellofemoral joint function throughout knee flexion including patellofemoral (PF) kinematics, contact, and bone morphology. However, data evaluating the PF joint in this highly flexed state have been limited. Therefore, the purpose of this study was to evaluate patellofemoral contact and alignment in low (0°), moderate (60°), and deep (140°) knee flexion, and then correlate these parameters to each other, as well as to femoral morphology. Sagittal magnetic resonance images were acquired on 14 healthy female adult knees (RSRB approved) using a 1.5 T scanner with the knee in full extension, mid-flexion, and deep flexion. The patellofemoral cartilage contact area, lateral contact displacement (LCD), cartilage thickness, and lateral patellar displacement (LPD) throughout flexion were defined. Intra- and inter-rater repeatability measures were determined. Correlations between patellofemoral contact parameters, alignment, and sulcus morphology were calculated. Measurement repeatability ICCs ranged from 0.94 to 0.99. Patellofemoral cartilage contact area and thickness, LCD, and LPD were statistically different throughout all levels of flexion (ppatellofemoral joint throughout its range of motion. This study agrees with past studies that investigated patellofemoral measures at a single flexion angle, and provides new insights into the relationship between patellofemoral contact and alignment at multiple flexion angles. The study provides a detailed analysis of the patellofemoral joint in vivo, and demonstrates the feasibility of using standard clinical magnetic resonance imaging scanners to image the knee joint in deep flexion. Copyright © 2015 Elsevier B.V. All rights reserved.

An analytic approach to 2D electronic PE spectra of molecular systems

International Nuclear Information System (INIS)

Szoecs, V.

2011-01-01

Graphical abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems using direct calculation from electronic Hamiltonians allows peak classification from 3P-PE spectra dynamics. Display Omitted Highlights: → RWA approach to electronic photon echo. → A straightforward calculation of 2D electronic spectrograms in finite molecular systems. → Importance of population time dynamics in relation to inter-site coherent coupling. - Abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the δ-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3P-PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.

INTER-EXAMINER VARIABILITY

African Journals Online (AJOL)

Objective: To establish whether inter-examiner variability is still a significant factor for the undergraduate orthopaedic clinical ... D. The scores for each student were tabulated and the range, mean, and pass rate determined for each of the examiners. ... has not the heart to reject the man”, consistently gave higher scores (1).

Site-specific 13C content by quantitative isotopic 13C Nuclear Magnetic Resonance spectrometry: A pilot inter-laboratory study

International Nuclear Information System (INIS)

Chaintreau, Alain; Fieber, Wolfgang; Sommer, Horst; Gilbert, Alexis; Yamada, Keita; Yoshida, Naohiro; Pagelot, Alain; Moskau, Detlef; Moreno, Aitor; Schleucher, Jürgen; Reniero, Fabiano; Holland, Margaret; Guillou, Claude; Silvestre, Virginie; Akoka, Serge; Remaud, Gérald S.

2013-01-01

Graphical abstract: -- Highlights: •First ring test on isotopic 13 C NMR spectrometry. •Evaluation of the intra- and inter-variability of the NMR spectrometers used. •Definition of a protocol for qualification of the performance of the spectrometer. -- Abstract: Isotopic 13 C NMR spectrometry, which is able to measure intra-molecular 13 C composition, is of emerging demand because of the new information provided by the 13 C site-specific content of a given molecule. A systematic evaluation of instrumental behaviour is of importance to envisage isotopic 13 C NMR as a routine tool. This paper describes the first collaborative study of intra-molecular 13 C composition by NMR. The main goals of the ring test were to establish intra- and inter-variability of the spectrometer response. Eight instruments with different configuration were retained for the exercise on the basis of a qualification test. Reproducibility at the natural abundance of isotopic 13 C NMR was then assessed on vanillin from three different origins associated with specific δ 13 C i profiles. The standard deviation was, on average, between 0.9 and 1.2‰ for intra-variability. The highest standard deviation for inter-variability was 2.1‰. This is significantly higher than the internal precision but could be considered good in respect of a first ring test on a new analytical method. The standard deviation of δ 13 C i in vanillin was not homogeneous over the eight carbons, with no trend either for the carbon position or for the configuration of the spectrometer. However, since the repeatability for each instrument was satisfactory, correction factors for each carbon in vanillin could be calculated to harmonize the results

A molecular recombination map of Antirrhinum majus

Directory of Open Access Journals (Sweden)

Hudson Andrew

2010-12-01

Full Text Available Abstract Background Genetic recombination maps provide important frameworks for comparative genomics, identifying gene functions, assembling genome sequences and for breeding. The molecular recombination map currently available for the model eudicot Antirrhinum majus is the result of a cross with Antirrhinum molle, limiting its usefulness within A. majus. Results We created a molecular linkage map of A. majus based on segregation of markers in the F2 population of two inbred lab strains of A. majus. The resulting map consisted of over 300 markers in eight linkage groups, which could be aligned with a classical recombination map and the A. majus karyotype. The distribution of recombination frequencies and distorted transmission of parental alleles differed from those of a previous inter-species hybrid. The differences varied in magnitude and direction between chromosomes, suggesting that they had multiple causes. The map, which covered an estimated of 95% of the genome with an average interval of 2 cM, was used to analyze the distribution of a newly discovered family of MITE transposons and tested for its utility in positioning seven mutations that affect aspects of plant size. Conclusions The current map has an estimated interval of 1.28 Mb between markers. It shows a lower level of transmission ratio distortion and a longer length than the previous inter-species map, making it potentially more useful. The molecular recombination map further indicates that the IDLE MITE transposons are distributed throughout the genome and are relatively stable. The map proved effective in mapping classical morphological mutations of A. majus.

Experimental investigation on the electrical contact behavior of rolling contact connector

Energy Technology Data Exchange (ETDEWEB)

Chen, Junxing; Yang, Fei, E-mail: yfei2007@mail.xjtu.edu.cn; Luo, Kaiyu; Zhu, Mingliang; Wu, Yi; Rong, Mingzhe [State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, Xi’an 710049 (China)

2015-12-15

Rolling contact connector (RCC) is a new technology utilized in high performance electric power transfer systems with one or more rotating interfaces, such as radars, satellites, wind generators, and medical computed tomography machines. Rolling contact components are used in the RCC instead of traditional sliding contacts to transfer electrical power and/or signal. Since the requirement of the power transmission is increasing in these years, the rolling electrical contact characteristics become more and more important for the long-life design of RCC. In this paper, a typical form of RCC is presented. A series of experimental work are carried out to investigate the rolling electrical contact characteristics during its lifetime. The influence of a variety of factors on the electrical contact degradation behavior of RCC is analyzed under both vacuum and air environment. Based on the surface morphology and elemental composition changes in the contact zone, which are assessed by field emission scanning electron microscope and confocal laser scanning microscope, the mechanism of rolling electrical contact degradation is discussed.

Large resistance change on magnetic tunnel junction based molecular spintronics devices

Science.gov (United States)

Tyagi, Pawan; Friebe, Edward

2018-05-01

Molecular bridges covalently bonded to two ferromagnetic electrodes can transform ferromagnetic materials and produce intriguing spin transport characteristics. This paper discusses the impact of molecule induced strong coupling on the spin transport. To study molecular coupling effect the octametallic molecular cluster (OMC) was bridged between two ferromagnetic electrodes of a magnetic tunnel junction (Ta/Co/NiFe/AlOx/NiFe/Ta) along the exposed side edges. OMCs induced strong inter-ferromagnetic electrode coupling to yield drastic changes in transport properties of the magnetic tunnel junction testbed at the room temperature. These OMCs also transformed the magnetic properties of magnetic tunnel junctions. SQUID and ferromagnetic resonance studies provided insightful data to explain transport studies on the magnetic tunnel junction based molecular spintronics devices.

Fulleropyrrolidine end-capped molecular wires for molecular electronics--synthesis, spectroscopic, electrochemical, and theoretical characterization

DEFF Research Database (Denmark)

Sørensen, Jakob Kryger; Fock, Jeppe; Pedersen, Anders Holmen

2011-01-01

In continuation of previous studies showing promising metal-molecule contact properties a variety of C(60) end-capped "molecular wires" for molecular electronics were prepared by variants of the Prato 1,3-dipolar cycloaddition reaction. Either benzene or fluorene was chosen as the central wire...... state. However, the fluorescence of C(60) was quenched by charge transfer from the wire to C(60). Quantum chemical calculations predict and explain the collapse of coherent electronic transmission through one of the fulleropyrrolidine-terminated molecular wires......., and synthetic protocols for derivatives terminated with one or two fullero[c]pyrrolidine "electrode anchoring" groups were developed. An aryl-substituted aziridine could in some cases be employed directly as the azomethine ylide precursor for the Prato reaction without the need of having an electron...

Action research in inter-organisational networks

DEFF Research Database (Denmark)

Goduscheit, René Chester; Rasmussen, Erik Stavnsager; Jørgensen, Jacob Høj

2007-01-01

Traditionally, the literature on action research has been aimed at intra-organisational issues. These studies have distinguished between two researcher roles: The problem-solver and the observer. This article addresses the distinct challenges of action research in inter-organisational projects....... In addition to the problem-solver and observer roles, the researcher in an inter-organisational setting can serve as a legitimiser of the project and manage to involve partners that in an ordinary business-to-business setting would not have participated. Based on an action research project in a Danish inter......-organisational network, this article discusses potential pitfalls in the legitimiser role. Lack of clarity in defining the researcher role and project ownership in relation to the funding organisation and the rest of the network can jeopardise the project and potentially the credibility of the researchers. The article...

The role of adhesion energy in controlling cell?cell contacts

OpenAIRE

Ma?tre, Jean-L?on; Heisenberg, Carl-Philipp

2011-01-01

Recent advances in microscopy techniques and biophysical measurements have provided novel insight into the molecular, cellular and biophysical basis of cell adhesion. However, comparably little is known about a core element of cell?cell adhesion?the energy of adhesion at the cell?cell contact. In this review, we discuss approaches to understand the nature and regulation of adhesion energy, and propose strategies to determine adhesion energy between cells in vitro and in vivo.

Perhydropolysilazane spin-on dielectrics for inter-layer-dielectric applications of sub-30 nm silicon technology

International Nuclear Information System (INIS)

Kim, Sam-Dong; Ko, Pil-Seok; Park, Kyoung-Seok

2013-01-01

Various material properties of the perhydropolysilazane spin-on dielectric (PHPS SOD) were examined and analyzed in this study as potential inter-layer dielectrics (ILDs) integrated for Si circuits of 30 nm technology or beyond. The spin-coated PHPS (18.5 wt%) layers converted at 650 °C showed comparable but less perfect thermal conversion to silica than the films converted at 1000 °C, however exhibiting excellent gap filling (15 nm gap opening, aspect ratio (AR) of ∼23) and planarization (degree of planarization (DOP) = ∼73% for 800 nm initial step height, cusp angle = ∼16°) sufficient for the Si integration. PHPS SOD layers cured at 650 °C were integrated ILDs in the 0.18 µm Si front-end-of-the-line process, and the estimated hot-carrier reliability of n-channel metal oxide semiconductor transistors (ten years at a drain voltage of 1.68 V) had no significant difference from that of the transistors integrated with the conventional borophosposilicate glass ILDs. A modified contact pre-cleaning scheme using N 2 O plasma treatment also produced uniform and stable contact chain resistances from the SOD ILDs. (paper)

Measuring Conductance of Phenylenediamine as a Molecular Sensor

Directory of Open Access Journals (Sweden)

Taekyeong Kim

2015-01-01

Full Text Available We report experimental measurements of molecular conductance as a single molecular sensor by using scanning tunneling microscope-based break-junction (STM-BJ technique. The gap was created after Au atomic point contact was ruptured, and the target molecule was inserted and bonded to the top and bottom electrodes. We successfully measured the conductance for a series of amine-terminated oligophenyl molecules by forming the molecular junctions with Au electrodes. The measured conductance decays exponentially with molecular backbone length, enabling us to detect the type of molecules as a molecular sensor. Furthermore, we demonstrated reversible binary switching in a molecular junction by mechanical control of the gap between the electrodes. Since our method allows us to measure the conductance of a single molecule in ambient conditions, it should open up various practical molecular sensing applications.

InterAction Database (IADB)

Science.gov (United States)

The InterAction Database includes demographic and prescription information for more than 500,000 patients in the northern and middle Netherlands and has been integrated with other systems to enhance data collection and analysis.

CONTACT RESISTANCE MODELING

Directory of Open Access Journals (Sweden)

S. V. LOSKUTOV

2018-05-01

Full Text Available Purpose. To determine the contribution of the real contact spots distribution in the total conductivity of the conductors contact. Methodology. The electrical contact resistance research was carried out on models. The experimental part of this work was done on paper with a graphite layer with membranes (the first type and conductive liquids with discrete partitions (the second type. Findings. It is shown that the contact electrical resistance is mainly determined by the real area of metal contact. The experimental dependence of the electrical resistance of the second type model on the distance between the electrodes and the potential distribution along the sample surface for the first type model were obtained. The theoretical model based on the principle of electric field superposition was considered. The dependences obtained experimentally and calculated by using the theoretical model are in good agreement. Originality. The regularity of the electrical contact resistance formation on a large number of membranes was researched for the first time. A new model of discrete electrical contact based on the liquid as the conducting environment with nuclear membrane partitions was developed. The conclusions of the additivity of contact and bulk electrical resistance were done. Practical value. Based on these researches, a new experimental method of kinetic macroidentation that as a parameter of the metal surface layer deformation uses the real contact area was developed. This method allows to determine the value of average contact stresses, yield point, change of the stress on the depth of deformation depending on the surface treatment.

3D reconstruction of pentacene structural organization in top-contact OTFTs via resonant soft X-ray reflectivity

Science.gov (United States)

Capelli, Raffaella; Nardi, Marco Vittorio; Toccoli, Tullio; Verucchi, Roberto; Dinelli, Franco; Gelsomini, Carolina; Koshmak, Konstantin; Giglia, Angelo; Nannarone, Stefano; Pasquali, Luca

2018-01-01

Herein, we describe the use of soft X-ray reflectivity at the carbon K-edge to study the molecular organization (orientation, structure, and morphology) of pentacene active films in a top-contact transistor geometry. This technique is not affected by sample charging, and it can be applied in the case of insulating substrates. In addition, the sampling depth is not limited to the near-surface region, giving access to buried device interfaces (metal/organic and dielectric/organic). Spectral lineshape simulations, based on ab-initio calculations using a realistic 3D layer-by-layer model, allow us to unravel the details of the molecular organization in all the specific and crucial areas of the active film, overcoming the limitations of conventional approaches. The tilt angle of the long molecular axis in the whole film is found to progressively decrease with respect to the substrate normal from 25° to 0° with the increasing film thickness. A full vertical alignment, optimal for in-plane charge hopping, is reached only after the complete formation of the first five monolayers. Remarkably, starting from the first one in contact with the dielectric substrate, all the monolayers in the stack show a change in orientation with the increasing thickness. On the other hand, at the buried interface with a gold top-contact, the molecules assume a flat orientation that only propagates for two or three monolayers into the organic film. Top-contact devices with the highest performances can thus be obtained using films of at least ten monolayers. This explains the observed thickness dependence of charge mobility in pentacene transistors.

The relationship between inter-organizational trust and performance

Directory of Open Access Journals (Sweden)

Roman Fiala

2012-01-01

Full Text Available The article deals with an investigation of the relationship between inter-organizational trust and performance. Using data obtained in a questionnaire survey in 373 organizations with more than 20 employees with their seat in the Czech Republic, we found the relationship between inter-organizational trust and supplier performance, mediated by the level of conflict. Also, the statistically significant negative relationship between inter-organizational trust and costs of negotiation and the statistically significant positive relationship between supplier performance and perceived performance were confirmed. The hypothesis on the statistically significant relationship between inter-organizational trust and negotiating costs was not confirmed. The structural equation modelling technique was used in the calculations. The calculated model fit indices (CFI, NFI, NNFI with values over 0.9 demonstrate a very good quality of the model.

Friction and universal contact area law for randomly rough viscoelastic contacts.

Science.gov (United States)

Scaraggi, M; Persson, B N J

2015-03-18

We present accurate numerical results for the friction force and the contact area for a viscoelastic solid (rubber) in sliding contact with hard, randomly rough substrates. The rough surfaces are self-affine fractal with roughness over several decades in length scales. We calculate the contribution to the friction from the pulsating deformations induced by the substrate asperities. We also calculate how the area of real contact, A(v, p), depends on the sliding speed v and on the nominal contact pressure p, and we show how the contact area for any sliding speed can be obtained from a universal master curve A(p). The numerical results are found to be in good agreement with the predictions of an analytical contact mechanics theory.

Current knowledge on biomarkers for contact sensitization and allergic contact dermatitis

DEFF Research Database (Denmark)

Koppes, Sjors A.; Engebretsen, Kristiane A.; Agner, Tove

2017-01-01

Contact sensitization is common and affects up to 20% of the general population. The clinical manifestation of contact sensitization is allergic contact dermatitis. This is a clinical expression that is sometimes difficult to distinguish from other types of dermatitis, for example irritant...... and atopic dermatitis. Several studies have examined the pathogenesis and severity of allergic contact dermatitis by measuring the absence or presence of various biomarkers. In this review, we provide a non-systematic overview of biomarkers that have been studied in allergic contact dermatitis. These include...... genetic variations and mutations, inflammatory mediators, alarmins, proteases, immunoproteomics, lipids, natural moisturizing factors, tight junctions, and antimicrobial peptides. We conclude that, despite the enormous amount of data, convincing specific biomarkers for allergic contact dermatitis are yet...

Coordinate transformation in the model of long Josephson contacts: geometrically equivalent contacts

International Nuclear Information System (INIS)

Semerdzhieva, E.G.; Boyadzhiev, T.L.; ); Shukrinov, Yu.M.; Physical Technical Institute Dushanbe, 734063

2005-01-01

The transition from model of long Josephson variable-width contact to the contact model with coordinate-dependent Josephson current amplitude is realized by transforming the coordinates. This sets up a correspondence between Josephson contacts of variable width and quasi-one-dimensional contacts of variable thickness barrier layer. It is shown, that for contacts of exponentially varying width the barrier layer of the corresponding quasi-one-dimensional contact contains the distributed resistive inhomogeneity which is an attractor to magnetic flux vortices. With numerical experiments, a 'critical current-magnetic field' dependence for a resistive microinhomogeneity Josephson contact was plotted, and its comparison with the critical curve for a contact of exponentially varying width was made. Thus, this demonstrates that the distributed inhomogeneity may be replaced by a local one at the JC end what technologically, may offer definite advantages

Simulation Results: Optimization of Contact Ratio for Interdigitated Back-Contact Solar Cells

Directory of Open Access Journals (Sweden)

Vinay Budhraja

2017-01-01

Full Text Available In the fabrication of interdigitated back contact (IBC solar cells, it is very important to choose the right size of contact to achieve the maximum efficiency. Line contacts and point contacts are the two possibilities, which are being chosen for IBC structure. It is expected that the point contacts would give better results because of the reduced recombination rate. In this work, we are simulating the effect of contact size on the performance of IBC solar cells. Simulations were done in three dimension using Quokka, which numerically solves the charge carrier transport. Our simulation results show that around 10% of contact ratio is able to achieve optimum cell efficiency.

Incident Type 2 Diabetes Risk is Influenced by Obesity and Diabetes in Social Contacts: a Social Network Analysis.

Science.gov (United States)

Raghavan, Sridharan; Pachucki, Mark C; Chang, Yuchiao; Porneala, Bianca; Fox, Caroline S; Dupuis, Josée; Meigs, James B

2016-10-01

Obesity and diabetes family history are the two strongest risk factors for type 2 diabetes (T2D). Prior work shows that an individual's obesity risk is associated with obesity in social contacts, but whether T2D risk follows similar patterns is unknown. We aimed to estimate the relationship between obesity or diabetes in an individual's social contacts and his/her T2D risk. We hypothesized that obesity and diabetes in social contacts would increase an individual's T2D risk. This was a retrospective analysis of the community-based Framingham Offspring Study (FOS). FOS participants with T2D status, height and weight, and at least one social contact were eligible for this study (n = 4797 at Exam 1). Participants' interpersonal ties, cardiometabolic and demographic variables were available at eight exams from 1971 to 2008, and a T2D additive polygenic risk score was measured at the fifth exam. Primary exposures were T2D (fasting glucose ≥ 7 mmol/L or taking diabetes medications) and obesity status (BMI ≥ 30 kg/m(2)) of social contacts at a prior exam. Primary outcome was incident T2D in participants. Incident T2D was associated with having a social contact with diabetes (OR 1.32, p = 0.004) or with obesity (OR 1.21, p = 0.004). In stratified analyses, incident T2D was associated with diabetes in siblings (OR 1.64, p = 0.001) and obesity in spouses (OR 1.54, p = 0.0004). The associations between diabetes and obesity in social contacts and an individual's incident diabetes risk were stronger in individuals with a high diabetes genetic risk score. T2D and obesity in social contacts, particularly siblings and spouses, were associated with an individual's risk of incident diabetes even after accounting for parental T2D history. Assessing risk factors in an individual's siblings and spouses can inform T2D risk; furthermore, social network based lifestyle interventions involving spouses and siblings might be a novel T2D prevention approach.

Preferential Solvation of an Asymmetric Redox Molecule

Energy Technology Data Exchange (ETDEWEB)

Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jian Z.; Persson, Kristin A.; Mueller, Karl T.

2016-12-15

The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.

Experimental Investigation of Inter-Blade Vortices in a Model Francis Turbine

Science.gov (United States)

LIU, Demin; LIU, Xiaobing; ZHAO, Yongzhi

2017-07-01

The inter-blade vortex in a Francis turbine becomes one of the main hydraulic factors that are likely to cause blade erosion at deep part load operating conditions. However, the causes and the mechanism of inter-blade vortex are still under investigation according to present researches. Thus the causes of inter-blade vortex and the effect of different hydraulic parameters on the inter-blade vortex are investigated experimentally. The whole life cycle of the inter-blade vortex is observed by a high speed camera. The test results illustrate the whole life cycle of the inter-blade vortex from generation to separation and even to fading. It is observed that the inter-blade vortex becomes stronger with the decreasing of flow and head, which leads to pressure fluctuation. Meanwhile, the pressure fluctuations in the vane-less area and the draft tube section become stronger when inter-blade vortices exist in the blade channel. The turbine will be damaged if operating in the inter-blade vortex zone, so its operating range must be far away from that zone. This paper reveals the main cause of the inter-blade vortex which is the larger incidence angle between the inflow angle and the blade angle on the leading edge of the runner at deep part load operating conditions.

Perception of noxious compounds by contact chemoreceptors of the blowfly, Phormia regina: putative role of an odorant-bindingpProtein.

Science.gov (United States)

Ozaki, Mamiko; Takahara, Teruhiko; Kawahara, Yasuhiro; Wada-Katsumata, Ayako; Seno, Keiji; Amakawa, Taisaku; Yamaoka, Ryohei; Nakamura, Tadashi

2003-05-01

The blowfly, Phormia regina, has sensilla with four contact-chemoreceptor cells and one mechanoreceptor cell on its labellum. Three of the four chemoreceptor cells are called the sugar, the salt and the water receptor cells, respectively. However, the specificity of the remaining chemoreceptor cell, traditionally called the "fifth cell", has not yet been clarified. Referring to behavioral evaluation of the oral toxicity of monoterpenes, we measured the electrophysiological response of the "fifth cell" to these compounds. Of all the monoterpenes examined, D-limonene exhibited the strongest oral toxicity and induced the severest aversive behavior with vomiting and/or excretion in the fly. D-Limonene, when dispersed in an aqueous stimulus solution including dimethyl sulfoxide or an odorant-binding protein (OBP) found in the contact-chemoreceptor sensillum, the chemical sense-related lipophilic ligand-binding protein (CRLBP), evoked impulses from the "fifth cell". Considering the relationship between the aversive effects of monoterpenes and the response of the "fifth cell" to these effects, we propose that the "fifth cell" is a warning cell that has been differentiated as a taste system for detecting and avoiding dangerous foods. Here we suggest that in the insect contact-chemoreceptor sensillum, CRLBP carries lipophilic members of the noxious taste substances to the "fifth cell" through the aqueous sensillum lymph. This insect OBP may functionally be analogous to the von Ebner's grand protein in taste organs of mammals.

Inter-ring rotations of AAA ATPase p97 revealed by electron cryomicroscopy.

Science.gov (United States)

Yeung, Heidi O; Förster, Andreas; Bebeacua, Cecilia; Niwa, Hajime; Ewens, Caroline; McKeown, Ciarán; Zhang, Xiaodong; Freemont, Paul S

2014-03-05

The type II AAA+ protein p97 is involved in numerous cellular activities, including endoplasmic reticulum-associated degradation, transcription activation, membrane fusion and cell-cycle control. These activities are at least in part regulated by the ubiquitin system, in which p97 is thought to target ubiquitylated protein substrates within macromolecular complexes and assist in their extraction or disassembly. Although ATPase activity is essential for p97 function, little is known about how ATP binding or hydrolysis is coupled with p97 conformational changes and substrate remodelling. Here, we have used single-particle electron cryomicroscopy (cryo-EM) to study the effect of nucleotides on p97 conformation. We have identified conformational heterogeneity within the cryo-EM datasets from which we have resolved two major p97 conformations. A comparison of conformations reveals inter-ring rotations upon nucleotide binding and hydrolysis that may be linked to the remodelling of target protein complexes.

Molecular Recognition: Preparation and Characterization of Two Tripodal Anion Receptors

Energy Technology Data Exchange (ETDEWEB)

Shokri, Alireza; Deng, Shihu; Wang, Xue B.; Kass, Steven R.

2014-03-01

Two new tripodal hydroxyl-based anion receptors (1 and 2) are reported and their molecular complexes with Cl–, H2PO4 –, and OAc– along with the (M–1)– ion of 1 were characterized by negative ion photoelectron spectroscopy in the gas phase and by binding constant determinations in four solvents (i.e., CDCl3, CD2Cl2, CD3COCD3, and CD3CN). An intramolecular hydrogen bond network (HBN) in hexaol 1 was found to diminish its binding whereas the triol 2 is the strongest aliphatic hydroxyl-based receptor to date.

Report on inter-noise 99; Inter-noise 99 sanka hokok

Energy Technology Data Exchange (ETDEWEB)

Koike, H. [Japan Automobile Research Institute Inc., Tsukuba (Japan)

2000-04-01

Inter-Noise (International Congress on Noise Control Engineering) is a society on noise/vibration and the control technology. Inter-Noise 99 was held on December 6, 7 and 8, 1999, at Fort Lauderdale, Florida, the U.S. The theme was Noise Control in the New Millennium. The number of the participants registered was 555 (151 from the U.S., 89 from Japan, 248 from European countries, and 69 from Asian/other countries). Dr. Harold Marshall gave a keynote lecture titled Noise Control by Design in the 21st Century - An Architectural Acoustic Perspective. From a standpoint of architectural acoustics, he stated the perspective, subjects, and course of the technical development pertaining to technologies needed in the 21st century. The papers read are mostly from the following fields: measuring technology, military exercise noise, modeling, forecast and simulation, aerodynamic/underwater sound, etc. In the session on the tire noise where the author read a paper, 14 papers were read. The number of the papers read was more than that in 1998, probably influenced by the tire noise regulation in Europe and Japan. (translated by NEDO)

Vascular complications of prosthetic inter-vertebral discs.

Science.gov (United States)

Daly, Kevin J; Ross, E Raymond S; Norris, Heather; McCollum, Charles N

2006-10-01

Five consecutive cases of prosthetic inter-vertebral disc displacement with severe vascular complications on revisional surgery are described. The objective of this case report is to warn spinal surgeons that major vascular complications are likely with anterior displacement of inter-vertebral discs. We have not been able to find a previous report on vascular complications associated with anterior displacement of prosthetic inter-vertebral discs. In all five patients the prosthetic disc had eroded into the bifurcation of the inferior vena cava and the left common iliac vein. In three cases the aortic bifurcation was also involved. The fibrosis was so severe that dissecting out the arteries and veins to provide access to the relevant disc proved impossible. Formal division of the left common iliac vein and artery with subsequent repair was our solution. Anterior inter-vertebral disc displacement was associated with severe vascular injury. Preventing anterior disc displacement is essential in disc design. In the event of anterior displacement, disc removal should be planned with a Vascular Surgeon.

Conflict Management in Inter-racial Relationships

OpenAIRE

Sakti D, Andika; Lailiyah, S.Sos, M.I.Kom, Nuriyatul

2016-01-01

Based on the principle of conformity, a person tends to prefer a partner who has in common with him. But as the times goes by along with the era which is increasingly open, we have encountered inter-racial relationships, including in Indonesia. When couples come from different cultural backgrounds, the values, rules, standpoints, habits, and methods that used in relationship must also be different. The characteristics differences are tend to be the cause of conflict on inter-racial relationsh...

First contact diagnosis and management of contact lens-related complications.

Science.gov (United States)

Fagan, Xavier J; Jhanji, Vishal; Constantinou, Marios; Amirul Islam, F M; Taylor, Hugh R; Vajpayee, Rasik B

2012-08-01

To describe the spectrum of contact lens-related problems in cases presenting to a tertiary referral eye hospital. A retrospective case record analysis of 111 eyes of 97 consecutive patients was undertaken over a period of five months at the Royal Victorian Eye and Ear Hospital, Melbourne, Australia. Contact lens-related complications (CLRC) were classified into microbial keratitis, sterile corneal infiltrates, corneal epitheliopathy and contact lens-related red eye (CLARE). Main parameters examined were nature of the first contact, clinical diagnosis, and management pattern. Forty-two percent of the initial presentations were to health care practitioners (HCPs) other than ophthalmologists. Mean duration from the onset of symptoms to presentation was 6.3 ± 10.9 days. Forty-nine percent (n = 54) of patients had an associated risk factor, most commonly overnight use of contact lenses (n = 14, 13 %). Most common diagnosis at presentation was corneal epitheliopathy (68 %) followed by sterile infiltrates (10 %), CLARE (8 %) and microbial keratitis (6 %). No significant differences were found in the pattern of treatment modalities administered by ophthalmologists and other HCPs. HCPs other than ophthalmologists are the first contact for contact lens-related problems in a significant proportion of patients. These HCPs manage the majority of CLRC by direct treatment or immediate referral.

An Inter-Disciplinary Language for Inter-Disciplinary Communication: Academic Globalization, Ethos, Pathos, and Logos

Directory of Open Access Journals (Sweden)

Marta Szabo White

2014-08-01

Full Text Available Inspired by the intersection of character, emotions, and logic, much like a Hungarian Rhapsody which is beautifully sad; this paper explores ethos, pathos, and logos in the context of Academic Globalization. As students of the world, an inter-disciplinary language is pivotal for inter-disciplinary communication. Given that the current state of the world stems primarily from miscommunications, it is imperative to launch a cognitive language tool which underscores global commonalities and mitigates cultural differences. Such a platform would foster interdisciplinary research, education, and communication. New paradigms would evolve, grounded in ethos, pathos, and logos. Like yin and yang, these states are interrelated, interacting, and interchanging learning spheres. Just as day and night blend at some point; just as the Parthenon epitomized Greek thought, celebrated the birthplace of democracy, and for the first time, depicted everyday citizens in friezes- underscoring their impactful role- ethos, pathos, and logos represent cross-disciplinary communication devices which synergistically transform and ignite academic globalization. The Literature Review links the concepts of ethos, pathos, and logos with the seminal work Lewis and his LMR framework, which has given birth to Cultureactive and subsequently to ICE [InterCultural Edge]. http://www.fuqua.duke.edu/ciber/programs/we_organize/ice/ Accessed February 14, 2014

Dissecting Orthosteric Contacts for a Reverse-Fragment-Based Ligand Design.

Science.gov (United States)

Chandramohan, Arun; Tulsian, Nikhil K; Anand, Ganesh S

2017-08-01

Orthosteric sites on proteins are formed typically from noncontiguous interacting sites in three-dimensional space where the composite binding interaction of a biological ligand is mediated by multiple synergistic interactions of its constituent functional groups. Through these multiple interactions, ligands stabilize both the ligand binding site and the local secondary structure. However, relative energetic contributions of the individual contacts in these protein-ligand interactions are difficult to resolve. Deconvolution of the contributions of these various functional groups in natural inhibitors/ligand would greatly aid in iterative fragment-based drug discovery (FBDD). In this study, we describe an approach of progressive unfolding of a target protein using a gradient of denaturant urea to reveal the individual energetic contributions of various ligand-functional groups to the affinity of the entire ligand. Through calibrated unfolding of two protein-ligand systems: cAMP-bound regulatory subunit of Protein Kinase A (RIα) and IBMX-bound phosphodiesterase8 (PDE8), monitored by amide hydrogen-deuterium exchange mass spectrometry, we show progressive disruption of individual orthosteric contacts in the ligand binding sites, allowing us to rank the energetic contributions of these individual interactions. In the two cAMP-binding sites of RIα, exocyclic phosphate oxygens of cAMP were identified to mediate stronger interactions than ribose 2'-OH in both the RIα-cAMP binding interfaces. Further, we have also ranked the relative contributions of the different functional groups of IBMX based on their interactions with the orthosteric residues of PDE8. This strategy for deconstruction of individual binding sites and identification of the strongest functional group interaction in enzyme orthosteric sites offers a rational starting point for FBDD.

Electrical Matching at Metal/Molecule Contacts for Efficient Heterogeneous Charge Transfer.

Science.gov (United States)

Sato, Shino; Iwase, Shigeru; Namba, Kotaro; Ono, Tomoya; Hara, Kenji; Fukuoka, Atsushi; Uosaki, Kohei; Ikeda, Katsuyoshi

2018-02-27

In a metal/molecule hybrid system, unavoidable electrical mismatch exists between metal continuum states and frontier molecular orbitals. This causes energy loss in the electron conduction across the metal/molecule interface. For efficient use of energy in a metal/molecule hybrid system, it is necessary to control interfacial electronic structures. Here we demonstrate that electrical matching between a gold substrate and π-conjugated molecular wires can be obtained by using monatomic foreign metal interlayers, which can change the degree of d-π* back-donation at metal/anchor contacts. This interfacial control leads to energy level alignment between the Fermi level of the metal electrode and conduction molecular orbitals, resulting in resonant electron conduction in the metal/molecule hybrid system. When this method is applied to molecule-modified electrocatalysts, the heterogeneous electrochemical reaction rate is considerably improved with significant suppression of energy loss at the internal electron conduction.

SU-F-J-103: Assessment of Liver Tumor Contrast for Radiation Therapy: Inter-Patient and Inter-Sequence Variability

Energy Technology Data Exchange (ETDEWEB)

Moore, B [Duke University Medical Physics Graduate Program, Durham, NC (United States); Yin, F; Cai, J [Duke University Medical Physics Graduate Program, Durham, NC (United States); Duke University Medical Center, Radiation Oncology, Durham, NC (United States); Czito, B; Palta, M [Duke University Medical Center, Radiation Oncology, Durham, NC (United States)

2016-06-15

Purpose: To determine the variation in tumor contrast between different MRI sequences and between patients for the purpose of MRI-based treatment planning. Methods: Multiple MRI scans of 11 patients with cancer(s) in the liver were included in this IRB-approved study. Imaging sequences consisted of T1W MRI, Contrast-Enhanced T1W MRI, T2W MRI, and T2*/T1W MRI. MRI images were acquired on a 1.5T GE Signa scanner with a four-channel torso coil. We calculated the tumor-to-tissue contrast to noise ratio (CNR) for each MR sequence by contouring the tumor and a region of interest (ROI) in a homogeneous region of the liver using the Eclipse treatment planning software. CNR was calculated (I-Tum-I-ROI)/SD-ROI, where I-Tum and I-ROI are the mean values of the tumor and the ROI respectively, and SD-ROI is the standard deviation of the ROI. The same tumor and ROI structures were used in all measurements for different MR sequences. Inter-patient Coefficient of variation (CV), and inter-sequence CV was determined. In addition, mean and standard deviation of CNR were calculated and compared between different MR sequences. Results: Our preliminary results showed large inter-patient CV (range: 37.7% to 88%) and inter-sequence CV (range 5.3% to 104.9%) of liver tumor CNR, indicating great variations in tumor CNR between MR sequences and between patients. Tumor CNR was found to be largest in CE-T1W (8.5±7.5), followed by T2W (4.2±2.4), T1W (3.4±2.2), and T2*/T1W (1.7±0.6) MR scans. The inter-patient CV of tumor CNR was also the largest in CE-T1W (88%), followed by T1W (64.3%), T1W (56.2%), and T2*/T1W (37.7) MR scans. Conclusion: Large inter-sequence and inter-patient variations were observed in liver tumor CNR. CE-T1W MR images on average provided the best tumor CNR. Efforts are needed to optimize tumor contrast and its consistency for MRI-based treatment planning of cancer in the liver. This project is supported by NIH grant: 1R21CA165384.

SU-F-J-103: Assessment of Liver Tumor Contrast for Radiation Therapy: Inter-Patient and Inter-Sequence Variability

International Nuclear Information System (INIS)

Moore, B; Yin, F; Cai, J; Czito, B; Palta, M

2016-01-01

Purpose: To determine the variation in tumor contrast between different MRI sequences and between patients for the purpose of MRI-based treatment planning. Methods: Multiple MRI scans of 11 patients with cancer(s) in the liver were included in this IRB-approved study. Imaging sequences consisted of T1W MRI, Contrast-Enhanced T1W MRI, T2W MRI, and T2*/T1W MRI. MRI images were acquired on a 1.5T GE Signa scanner with a four-channel torso coil. We calculated the tumor-to-tissue contrast to noise ratio (CNR) for each MR sequence by contouring the tumor and a region of interest (ROI) in a homogeneous region of the liver using the Eclipse treatment planning software. CNR was calculated (I_Tum-I_ROI)/SD_ROI, where I_Tum and I_ROI are the mean values of the tumor and the ROI respectively, and SD_ROI is the standard deviation of the ROI. The same tumor and ROI structures were used in all measurements for different MR sequences. Inter-patient Coefficient of variation (CV), and inter-sequence CV was determined. In addition, mean and standard deviation of CNR were calculated and compared between different MR sequences. Results: Our preliminary results showed large inter-patient CV (range: 37.7% to 88%) and inter-sequence CV (range 5.3% to 104.9%) of liver tumor CNR, indicating great variations in tumor CNR between MR sequences and between patients. Tumor CNR was found to be largest in CE-T1W (8.5±7.5), followed by T2W (4.2±2.4), T1W (3.4±2.2), and T2*/T1W (1.7±0.6) MR scans. The inter-patient CV of tumor CNR was also the largest in CE-T1W (88%), followed by T1W (64.3%), T1W (56.2%), and T2*/T1W (37.7) MR scans. Conclusion: Large inter-sequence and inter-patient variations were observed in liver tumor CNR. CE-T1W MR images on average provided the best tumor CNR. Efforts are needed to optimize tumor contrast and its consistency for MRI-based treatment planning of cancer in the liver. This project is supported by NIH grant: 1R21CA165384

INTERES PREDŠOLSKIH OTROK DO POSLUŠANJA GLASBE

OpenAIRE

Zajc, Martina

2015-01-01

Poslušanje glasbe vpliva na otrokov glasbeni, estetski, moralni, telesni in duševni razvoj. V diplomski nalogi z naslovom Interes predšolskih otrok do poslušanja glasbe smo v empiričnem delu opravili raziskavo, s katero smo želeli izvedeti, kakšen interes imajo predšolski otroci do različnih zvrsti glasbe. Poleg tega nas je zanimalo, kakšno glasbo ponujajo vzgojitelji otrokom v vrtcu in koliko časa posvetijo poslušanju glasbe. Ugotovili smo, da imajo otroci velik interes do poslušanja ...

Ethnic diversity and informal intra- and inter-ethnic contacts with neighbours in The Netherlands: A comparison of natives and ethnic minorities

NARCIS (Netherlands)

Huijts, T.H.M.; Kraaykamp, G.L.M.; Scheepers, P.L.H.

2014-01-01

We have examined the extent to which ethnic diversity in neighbourhoods and municipalities in The Netherlands is related to personal contact with neighbours from ethnic in-groups and out-groups among the native majority as well as among ethnic minorities. The results indicate that ethnic diversity

Inter-Professional Palliative Care

DEFF Research Database (Denmark)

Madsen, Kirsten Halskov; Henriksen, Jette; Meldgaard, Anette

2013-01-01

Chapter 11 by Kirsten Halskov Madsen, Anette Meldgaard and Jette Henriksen deals with the development of palliative care programmes aimed at the basic level of palliative care practice. The need to develop educational opportunities at particularly this level – described as ‘the basic inter......-professional level of palliative care’ – has been increasing for many years where palliative care has conventionally and primarily been associated with specialist training. As the authors show – based on a mapping out of existing educational initiatives in a region of Denmark, a reading of the curriculum...... and a description of the organization of palliative care – there is a need for such inter-professional palliative care that raises the level of competences at the basic level and the sharing of knowledge as well as securing the continuous qualifying of healthcare staff working with palliative care....

Inter-Hemispheric Coupling During Northern Polar Summer Periods of 2002-2010 using TIMED/SABER Measurements

Science.gov (United States)

Goldberg, Richard A.; Feofilov, A. G.; Pesnell, W. D.; Kutepov, A. A.

2012-01-01

It has been found that for more than one polar summer season between 2002-2010, the northern polar mesospheric region near and above about 80 km was warmer than normal. The strongest warming effect of this type was observed to occur during northern summer 2002. Theoretical studies have implied that these "anomalies" were preceded by unusual dynamical processes in the southern hemisphere. We have analyzed temperature distributions measured by the SABER limb scanning infrared radiometer aboard the NASA TIMED satellite between 2002-2010 at altitudes from 15 to 110 km and for latitudes between 83 S to 83 N. We describe the approach to trace the inter-hemispheric temperature correlations demonstrating the global features that were unique for the "anomalous" northern polar summers. From our analysis of SABER data from 2002-2010, the anomalous heating for the northern mesopause region during northern summer was accompanied by stratospheric heating in the equatorial region. In the winter hemisphere it is accompanied by heating in the lower stratosphere and mesopause region, and cooling in the stratopause region. Also, all the elements of the temperature anomaly structure appear to develop and fade away nearly simultaneously, thereby suggesting either a global influence or a rapid exchange.

Contact isotopic- and contact ion-exchange between two adsorbents

International Nuclear Information System (INIS)

Bunzl, K.; Mohan, R.; Haimerl, M.

1975-01-01

The kinetics of contact ion exchange processes between an ion exchange membrane and resin ion exchange beads, stirred in pure water, was investigated. A general criterion was derived, which indicates whether diffusion of the ions between the intermingling electric double layers or the collision frequency between the two adsorbents is the rate dermining step. Since the latter process proved to be rate controlling under our experimental conditions, the corresponding rate equations were derived under various initial and boundary conditions. Experimentally, the kinetics of contact isotopic exchange of Cs + - and Na + -ions as well as of the reverse contact ion exchange process of Cs + -versus Na + -ions were investigated by using Na 22 and Cs 137 radioisotopes. The experiments reveal in quantitative accord with the theory that the rate of collision controlled contact ion exchange processes depends mainly on the 'exchange coefficient', the separation factor and the collision frequency. While the latter two quantities were determined independently by separate experiments, the 'exchange coefficient' was evaluated from a contact isotopic exchange experiment. (orig.) [de

Current knowledge on biomarkers for contact sensitization and allergic contact dermatitis.

Science.gov (United States)

Koppes, Sjors A; Engebretsen, Kristiane A; Agner, Tove; Angelova-Fischer, Irena; Berents, Teresa; Brandner, Johanna; Brans, Richard; Clausen, Maja-Lisa; Hummler, Edith; Jakasa, Ivone; Jurakić-Tončic, Ružica; John, Swen M; Khnykin, Denis; Molin, Sonja; Holm, Jan O; Suomela, Sari; Thierse, Hermann-Josef; Kezic, Sanja; Martin, Stefan F; Thyssen, Jacob P

2017-07-01

Contact sensitization is common and affects up to 20% of the general population. The clinical manifestation of contact sensitization is allergic contact dermatitis. This is a clinical expression that is sometimes difficult to distinguish from other types of dermatitis, for example irritant and atopic dermatitis. Several studies have examined the pathogenesis and severity of allergic contact dermatitis by measuring the absence or presence of various biomarkers. In this review, we provide a non-systematic overview of biomarkers that have been studied in allergic contact dermatitis. These include genetic variations and mutations, inflammatory mediators, alarmins, proteases, immunoproteomics, lipids, natural moisturizing factors, tight junctions, and antimicrobial peptides. We conclude that, despite the enormous amount of data, convincing specific biomarkers for allergic contact dermatitis are yet to be described. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Quaternionic contact Einstein structures and the quaternionic contact Yamabe problem

CERN Document Server

Ivanov, Stefan; Vassilev, Dimiter

2014-01-01

A partial solution of the quaternionic contact Yamabe problem on the quaternionic sphere is given. It is shown that the torsion of the Biquard connection vanishes exactly when the trace-free part of the horizontal Ricci tensor of the Biquard connection is zero and this occurs precisely on 3-Sasakian manifolds. All conformal transformations sending the standard flat torsion-free quaternionic contact structure on the quaternionic Heisenberg group to a quaternionic contact structure with vanishing torsion of the Biquard connection are explicitly described. A "3-Hamiltonian form" of infinitesimal conformal automorphisms of quaternionic contact structures is presented.

Versatile Molecular Silver Ink Platform for Printed Flexible Electronics.

Science.gov (United States)

Kell, Arnold J; Paquet, Chantal; Mozenson, Olga; Djavani-Tabrizi, Iden; Deore, Bhavana; Liu, Xiangyang; Lopinski, Gregory P; James, Robert; Hettak, Khelifa; Shaker, Jafar; Momciu, Adrian; Ferrigno, Julie; Ferrand, Olivier; Hu, Jian Xiong; Lafrenière, Sylvie; Malenfant, Patrick R L

2017-05-24

A silver molecular ink platform formulated for screen, inkjet, and aerosol jet printing is presented. A simple formulation comprising silver neodecanoate, ethyl cellulose, and solvent provides improved performance versus that of established inks, yet with improved economics. Thin, screen-printed traces with exceptional electrical (molecular ink platform enables an aerosol jet-compatible ink that yields conductive features on glass with 2× bulk resistivity and strong adhesion to various plastic substrates. An inkjet formulation is also used to print top source/drain contacts and demonstrate printed high-mobility thin film transistors (TFTs) based on semiconducting single-walled carbon nanotubes. TFTs with mobility values of ∼25 cm 2 V -1 s -1 and current on/off ratios >10 4 were obtained, performance similar to that of evaporated metal contacts in analogous devices.

Contact Dermatitis in Pediatrics.

Science.gov (United States)

Pelletier, Janice L; Perez, Caroline; Jacob, Sharon E

2016-08-01

Contact dermatitis is an umbrella term that describes the skin's reaction to contacted noxious or allergenic substances. The two main categories of contact dermatitis are irritant type and allergic type. This review discusses the signs, symptoms, causes, and complications of contact dermatitis. It addresses the testing, treatment, and prevention of contact dermatitis. Proper management of contact dermatitis includes avoidance measures for susceptible children. Implementation of a nickel directive (regulating the use of nickel in jewelry and other products that come into contact with the skin) could further reduce exposure to the most common allergens in the pediatric population. [Pediatr Ann. 2016;45(8):e287-e292.]. Copyright 2016, SLACK Incorporated.

Defining the value of injection current and effective electrical contact area for EGaIn-based molecular tunneling junctions.

Science.gov (United States)

Simeone, Felice C; Yoon, Hyo Jae; Thuo, Martin M; Barber, Jabulani R; Smith, Barbara; Whitesides, George M

2013-12-04

Analysis of rates of tunneling across self-assembled monolayers (SAMs) of n-alkanethiolates SCn (with n = number of carbon atoms) incorporated in junctions having structure Ag(TS)-SAM//Ga2O3/EGaIn leads to a value for the injection tunnel current density J0 (i.e., the current flowing through an ideal junction with n = 0) of 10(3.6±0.3) A·cm(-2) (V = +0.5 V). This estimation of J0 does not involve an extrapolation in length, because it was possible to measure current densities across SAMs over the range of lengths n = 1-18. This value of J0 is estimated under the assumption that values of the geometrical contact area equal the values of the effective electrical contact area. Detailed experimental analysis, however, indicates that the roughness of the Ga2O3 layer, and that of the Ag(TS)-SAM, determine values of the effective electrical contact area that are ~10(-4) the corresponding values of the geometrical contact area. Conversion of the values of geometrical contact area into the corresponding values of effective electrical contact area results in J0(+0.5 V) = 10(7.6±0.8) A·cm(-2), which is compatible with values reported for junctions using top-electrodes of evaporated Au, and graphene, and also comparable with values of J0 estimated from tunneling through single molecules. For these EGaIn-based junctions, the value of the tunneling decay factor β (β = 0.75 ± 0.02 Å(-1); β = 0.92 ± 0.02 nC(-1)) falls within the consensus range across different types of junctions (β = 0.73-0.89 Å(-1); β = 0.9-1.1 nC(-1)). A comparison of the characteristics of conical Ga2O3/EGaIn tips with the characteristics of other top-electrodes suggests that the EGaIn-based electrodes provide a particularly attractive technology for physical-organic studies of charge transport across SAMs.

Inter-atomic interaction between electrons, 2

International Nuclear Information System (INIS)

Haga, Eijiro; Kato, Tomohiko; Aisaka, Tsuyoshi.

1978-01-01

Intra- and inter-atomic interactions in the exchange process are defined with respect to the Wannier function rather than the atomic function. In relation to the neutron scattering data for nickel, the behavior for the effective exchange parameter I(q) in the q-dependent susceptibility is, in RPA, investigated by taking into account the main types of the nearest neighbor interactions and by extending our previous treatment. The different types of interactions lead to different behavior for the q-dependence of I(q). The contribution to I(q) from inter-atomic interactions other than the exchange type decreases as the surface area of the Fermi surface becomes large. For the exchange type, the l-th neighbor interaction with l<=4 is taken into account, and, from the comparison with the empirical result for I(q), it is found that the inter-atomic contribution to I(0) is about thirty percent with a reasonable decrease against l. (author)

T-cell recognition of Mycobacterium tuberculosis culture filtrate fractions in tuberculosis patients and their household contacts

DEFF Research Database (Denmark)

Demissie, A; Ravn, P; Olobo, J

1999-01-01

We examined the immune responses of patients with active pulmonary tuberculosis (TB) and their healthy household contacts to short-term culture filtrate (ST-CF) of Mycobacterium tuberculosis or molecular mass fractions derived from it. Our goal was to identify fractions strongly recognized......, to secreted mycobacterial antigens is suggestive of an early stage of infection by M. tuberculosis, which could in time result in overt disease or containment of the infection. This possibility is currently being investigated by follow-up studies of the household contacts....

Communication practices in inter-organisational product development

OpenAIRE

Paasivaara, Maria

2005-01-01

Geographically distributed, inter-organisational product development projects are becoming increasingly common. However, companies face challenges in managing this kind of complicated projects. Most of the challenges are related to communication. This study focused on communication needs, problems and practices in distributed inter-organisational product development projects. The main objective was to identify and describe successful communication practices. In addition, the study aimed t...

Contact allergy and allergic contact dermatitis in adolescents: prevalence measures and associations

DEFF Research Database (Denmark)

Mørtz, Charlotte G; Lauritsen, Jens Martin; Bindslev-Jensen, Carsten

2002-01-01

The aims of this cross-sectional study were to establish the prevalence measures of contact allergy and allergic contact dermatitis in 8th grade schoolchildren (aged 12-16 years) in Odense, Denmark, and to examine the associations with atopic dermatitis, inhalant allergy and hand eczema. Contact...... allergy to a standard series allergen was found in 15.2% of schoolchildren. The point prevalence of allergic contact dermatitis was 0.7% and the lifetime prevalence 7.2%, predominantly in girls. The most common contact allergens were nickel (8.6%) and fragrance mix (1.8%). Nickel allergy was clinically...... relevant in 69% and fragrance allergy in 29% of cases. A significant association was found between contact allergy and hand eczema while no association was found between contact allergy and atopic dermatitis or inhalant allergy. In the future this cohort of schoolchildren will be followed with regard...

Current knowledge on biomarkers for contact sensitization and allergic contact dermatitis

NARCIS (Netherlands)

Koppes, Sjors A.; Engebretsen, Kristiane A.; Agner, Tove; Angelova-Fischer, Irena; Berents, Teresa; Brandner, Johanna; Brans, Richard; Clausen, Maja-Lisa; Hummler, Edith; Jakasa, Ivone; Jurakić-Tončic, Ružica; John, Swen M.; Khnykin, Denis; Molin, Sonja; Holm, Jan O.; Suomela, Sari; Thierse, Hermann-Josef; Kezic, Sanja; Martin, Stefan F.; Thyssen, Jacob P.

2017-01-01

Contact sensitization is common and affects up to 20% of the general population. The clinical manifestation of contact sensitization is allergic contact dermatitis. This is a clinical expression that is sometimes difficult to distinguish from other types of dermatitis, for example irritant and

Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals

Science.gov (United States)

Rajak, Pankaj; Mishra, Ankit; Sheng, Chunyang; Tiwari, Subodh; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2018-05-01

Anisotropic frictional response and corresponding heating in cyclotrimethylene-trinitramine molecular crystals are studied using molecular dynamics simulations. The nature of damage and temperature rise due to frictional forces is monitored along different sliding directions on the primary slip plane, (010), and on non-slip planes, (100) and (001). Correlations between the friction coefficient, deformation, and frictional heating are established. We find that the friction coefficients on slip planes are smaller than those on non-slip planes. In response to sliding on a slip plane, the crystal deforms easily via dislocation generation and shows less heating. On non-slip planes, due to the inability of the crystal to deform via dislocation generation, a large damage zone is formed just below the contact area, accompanied by the change in the molecular ring conformation from chair to boat/half-boat. This in turn leads to a large temperature rise below the contact area.

MicroRNA expression profile and functional analysis reveal their roles in contact inhibition and its disruption switch of rat vascular smooth muscle cells.

Science.gov (United States)

Sun, Ye-Ying; Qin, Shan-Shan; Cheng, Yun-Hui; Wang, Chao-Yun; Liu, Xiao-Jun; Liu, Ying; Zhang, Xiu-Li; Zhang, Wendy; Zhan, Jia-Xin; Shao, Shuai; Bian, Wei-Hua; Luo, Bi-Hui; Lu, Dong-Feng; Yang, Jian; Wang, Chun-Hua; Zhang, Chun-Xiang

2018-05-01

Contact inhibition and its disruption of vascular smooth muscle cells (VSMCs) are important cellular events in vascular diseases. But the underlying molecular mechanisms are unclear. In this study we investigated the roles of microRNAs (miRNAs) in the contact inhibition and its disruption of VSMCs and the molecular mechanisms involved. Rat VSMCs were seeded at 30% or 90% confluence. MiRNA expression profiles in contact-inhibited confluent VSMCs (90% confluence) and non-contact-inhibited low-density VSMCs (30% confluence) were determined. We found that multiple miRNAs were differentially expressed between the two groups. Among them, miR-145 was significantly increased in contact-inhibited VSMCs. Serum could disrupt the contact inhibition as shown by the elicited proliferation of confluent VSMCs. The contact inhibition disruption accompanied with a down-regulation of miR-145. Serum-induced contact inhibition disruption of VSMCs was blocked by overexpression of miR-145. Moreover, downregulation of miR-145 was sufficient to disrupt the contact inhibition of VSMCs. The downregulation of miR-145 in serum-induced contact inhibition disruption was related to the activation PI3-kinase/Akt pathway, which was blocked by the PI3-kinase inhibitor LY294002. KLF5, a target gene of miR-145, was identified to be involved in miR-145-mediated effect on VSMC contact inhibition disruption, as it could be inhibited by knockdown of KLF5. In summary, our results show that multiple miRNAs are differentially expressed in contact-inhibited VSMCs and in non-contact-inhibited VSMCs. Among them, miR-145 is a critical gene in contact inhibition and its disruption of VSMCs. PI3-kinase/Akt/miR-145/KLF5 is a critical signaling pathway in serum-induced contact inhibition disruption. Targeting of miRNAs related to the contact inhibition of VSMCs may represent a novel therapeutic approach for vascular diseases.

Relationship between the real contact area and contact force in pre-sliding regime

International Nuclear Information System (INIS)

Song Baojiang; Yan Shaoze

2017-01-01

The pre-sliding regime is typically neglected in the dynamic modelling of mechanical systems. However, the change in contact state caused by static friction may decrease positional accuracy and control precision. To investigate the relationship between contact status and contact force in pre-sliding friction, an optical experimental method is presented in this paper. With this method, the real contact state at the interface of a transparent material can be observed based on the total reflection principle of light by using an image processing technique. A novel setup, which includes a pair of rectangular trapezoidal blocks, is proposed to solve the challenging issue of accurately applying different tangential and normal forces to the contact interface. The improved Otsu’s method is used for measurement. Through an experimental study performed on polymethyl methacrylate (PMMA), the quantity of contact asperities is proven to be the dominant factor that affects the real contact area. The relationship between the real contact area and the contact force in the pre-sliding regime is studied, and the distribution of static friction at the contact interface is qualitatively discussed. New phenomena in which the real contact area expands along with increasing static friction are identified. The aforementioned relationship is approximately linear at the contact interface under a constant normal pressure, and the distribution of friction stress decreases from the leading edge to the trailing edge. (paper)

Molecular Characterization of Cultivated Bromeliad Accessions with Inter-Simple Sequence Repeat (ISSR Markers

Directory of Open Access Journals (Sweden)

Yongming Yu

2012-05-01

Full Text Available Bromeliads are of great economic importance in flower production; however little information is available with respect to genetic characterization of cultivated bromeliads thus far. In the present study, a selection of cultivated bromeliads was characterized via inter-simple sequence repeat (ISSR markers with an emphasis on genetic diversity and population structure. Twelve ISSR primers produced 342 bands, of which 287 (~84% were polymorphic, with polymorphic bands per primer ranging from 17 to 34. The Jaccard’s similarity ranged from 0.08 to 0.89 and averaged ~0.30 for the investigated bromeliads. The Bayesian-based approach, together with the un-weighted paired group method with arithmetic average (UPGMA-based clustering and the principal coordinate analysis (PCoA, distinctly grouped the bromeliads from Neoregelia, Guzmania, and Vriesea into three separately clusters, well corresponding with their botanical classifications; whereas the bromeliads of Aechmea other than the recently selected hybrids were not well assigned to a cluster. Additionally, ISSR marker was proven efficient for the identification of hybrids and bud sports of cultivated bromeliads. The findings achieved herein will further our knowledge about the genetic variability within cultivated bromeliads and therefore facilitate breeding for new varieties of cultivated bromeliads in future as well.

Contact Lens Risks

Science.gov (United States)

... There is a risk of eye infection from bacteria in swimming pool water, hot tubs, lakes and the ocean Replace your contact lens storage case every 3 months or as directed by your eye care professional. Other Risks of Contact Lenses Other risks of contact lenses include pink eye ( ...

Noneczematous Contact Dermatitis

Science.gov (United States)

Foti, Caterina; Vestita, Michelangelo; Angelini, Gianni

2013-01-01

Irritant or allergic contact dermatitis usually presents as an eczematous process, clinically characterized by erythematoedematovesicous lesions with intense itching in the acute phase. Such manifestations become erythematous-scaly as the condition progresses to the subacute phase and papular-hyperkeratotic in the chronic phase. Not infrequently, however, contact dermatitis presents with noneczematous features. The reasons underlying this clinical polymorphism lie in the different noxae and contact modalities, as well as in the individual susceptibility and the various targeted cutaneous structures. The most represented forms of non-eczematous contact dermatitis include the erythema multiforme-like, the purpuric, the lichenoid, and the pigmented kinds. These clinical entities must obviously be discerned from the corresponding “pure” dermatitis, which are not associated with contact with exogenous agents. PMID:24109520

Current's Fluctuations through Molecular Wires Composed of Thiophene Rings.

Science.gov (United States)

Ojeda Silva, Judith Helena; Cortés Peñaranda, Juan Camilo; Gómez Castaño, Jovanny A; Duque, Carlos Alberto

2018-04-11

We study theoretically the electronic transport and quantum fluctuations in single-molecule systems using thiophene rings as integrated elementary functions, as well as the dependence of these properties with the increase of the coupled rings, i.e., as a quantum wire. In order to analyze the current flow through these molecular systems, the thiophene rings are considered to be connected to metal contacts, which, in general terms, will be related to the application of voltages (bias voltages or gate voltages) to generate non-equilibrium behavior between the contacts. Due to the nonlinear behavior that is generated when said voltages are applied, it is possible to observe quantum fluctuations in the transport properties of these molecular wires. For the calculation of the transport properties, we applied a tight-binding approach using the Landauer-Büttiker formalism and the Fischer-Lee relationship, by means of a semi-analytic Green's function method within a real-space renormalization (decimation procedure). Our results showed an excellent agreement with results using a tight-binding model with a minimal number of parameters reported so far for these molecular systems.

Inter-individual and inter-cell type variation in residual DNA damage after in vivo irradiation of human skin

International Nuclear Information System (INIS)

Chua, Melvin Lee Kiang; Somaiah, Navita; Bourne, Sara; Daley, Frances; A'Hern, Roger; Nuta, Otilia; Davies, Sue; Herskind, Carsten; Pearson, Ann; Warrington, Jim; Helyer, Sarah; Owen, Roger; Yarnold, John; Rothkamm, Kai

2011-01-01

Purpose: The aim of this study was to compare inter-individual and inter-cell type variation in DNA double-strand break (DSB) repair following in vivo irradiation of human skin. Materials and methods: Duplicate 4 mm core biopsies of irradiated and unirradiated skin were collected from 35 patients 24 h after 4 Gy exposure using 6 MeV electrons. Residual DSB were quantified by scoring 53BP1 foci in dermal fibroblasts, endothelial cells, superficial keratinocytes and basal epidermal cells. Results: Coefficients of inter-individual variation for levels of residual foci 24 h after in vivo irradiation of skin were 39.9% in dermal fibroblasts, 44.3% in endothelial cells, 32.9% in superficial keratinocytes and 46.4% in basal epidermal cells (p < 0.001, ANOVA). In contrast, the coefficient of inter-cell type variation for residual foci levels was only 11.3% in human skin between the different epidermal and dermal cells (p = 0.034, ANOVA). Foci levels between the different skin cell types were correlated (Pearson's R = 0.855-0.955, p < 0.001). Conclusions: Patient-specific factors appear to be more important than cell type-specific factors in determining residual foci levels following in vivo irradiation of human skin.

Apparent Contact Angle and Contact Angle Hysteresis on Liquid Infused Surfaces

OpenAIRE

Semprebon, Ciro; McHale, Glen; Kusumaatmaja, Halim

2016-01-01

We theoretically investigate the apparent contact angle and contact angle hysteresis of a droplet placed on a liquid infused surface. We show that the apparent contact angle is not uniquely defined by material parameters, but also has a strong dependence on the relative size between the droplet and its surrounding wetting ridge formed by the infusing liquid. We derive a closed form expression for the contact angle in the limit of vanishing wetting ridge, and compute the correction for small b...

Review of inter-utility trade in electricity

International Nuclear Information System (INIS)

1994-01-01

In 1992, Canada's National Energy Board released two discussion papers on inter-utility trade. Responses to the papers were received from utilities, government agencies, and other interested parties with regard to questions concerning measures that could be taken to enhance interprovincial trade in electricity and to enable buyers and sellers of electricity to obtain commercial access to available transmission capacity through intermediate provinces for wheeling purposes. The Board's review had estimated long-term net benefits from enhanced inter-utility cooperation at $23-32.5 billion by the year 2000 from such types of transactions as seasonal diversity exchanges and long-term firm sales. Seven types of options to achieve enhanced inter-utility trade were identified. Most of the respondent utilities and provinces that have direct access to external markets tended to prefer the status quo, opposing mandated solutions but supporting (or at least not opposing) federal monitoring of progress on enhanced inter-utility cooperation. Provinces and utilities without direct access to external markets tended to support (as a last resort) mandated solutions to disputes concerning electricity trade. Since the Board review, important events in the North American electricity supply industry have occurred; these are described, focusing on the US Energy Policy Act that gives powers to order transmission access. The formation by US utilities of regional transmission groups (RTGs) with federal encouragement is discussed, along with the implications for Canadian utilities that may want to become members of particular RTGs. The advantages and drawbacks of selecting the various options for enhancing inter-utility trade are then summarized. 1 tab

Population genetic analysis and evidence of inter-specific introgression in Helichrysum armenium and H. rubicundum (Asteraceae

Directory of Open Access Journals (Sweden)

Taban Malahat

2015-01-01

Full Text Available Helichrysum armenium and H. rubicundum are two medicinally important plants of Iran that are distributed in various regions of the country. They are extensively used by locals as medicinal plants and a great negative selection pressure is applied on them. Therefore, due to importance of these plant species, we performed a population genetic study in both species. For this study, we used 66 randomly collected plants from 24 geographical populations of Helichrysum armenium and H. rubicundu. These species had areas of overlap and contact and we found some intermediate plants that were included in our study too. UPGMA and MDS analyses revealed morphological separation of these closely related species and placed intermediate plants in an intermediate position. ISSR analysis revealed inter-population genetic diversity and K-Means clustering and STRUCTURE analyses revealed populations. Genetic stratification in both species. Genetic difference of the studied populations was not correlated to geographical distance. Triangle plot of Bayesian analysis and NeighborNet plot showed inter-specific gene flow. The studied populations showed plants with 2n = 2x = 14 and 2n = 4x = 28 chromosomes and differed significantly in their meiotic behavior. Therefore, a combination of genetic stratification, and genetic admixture as well as polyploidy and chromosomes structural changes, have played rule in Helichrysum diversification.

Cross-link guided molecular modeling with ROSETTA.

Directory of Open Access Journals (Sweden)

Abdullah Kahraman

Full Text Available Chemical cross-links identified by mass spectrometry generate distance restraints that reveal low-resolution structural information on proteins and protein complexes. The technology to reliably generate such data has become mature and robust enough to shift the focus to the question of how these distance restraints can be best integrated into molecular modeling calculations. Here, we introduce three workflows for incorporating distance restraints generated by chemical cross-linking and mass spectrometry into ROSETTA protocols for comparative and de novo modeling and protein-protein docking. We demonstrate that the cross-link validation and visualization software Xwalk facilitates successful cross-link data integration. Besides the protocols we introduce XLdb, a database of chemical cross-links from 14 different publications with 506 intra-protein and 62 inter-protein cross-links, where each cross-link can be mapped on an experimental structure from the Protein Data Bank. Finally, we demonstrate on a protein-protein docking reference data set the impact of virtual cross-links on protein docking calculations and show that an inter-protein cross-link can reduce on average the RMSD of a docking prediction by 5.0 Å. The methods and results presented here provide guidelines for the effective integration of chemical cross-link data in molecular modeling calculations and should advance the structural analysis of particularly large and transient protein complexes via hybrid structural biology methods.

TRANSVERSE MODES FOR FLAT INTER-BUNCH WAKES*

CERN Document Server

Burov, A

2013-01-01

If inter-bunch wake fields are flat, i.e. their variations over a bunch length can be neglected, all coherent modes have the same coupled-bunch structure, provided the bunches can be treated as identical by their inner qualities (train theorem). If a flat feedback is strong enough, the transverse modes are single-bunch, provided the inter-bunch wakes are also flat (damper theorem).

The in vitro and in vivo validation of a mobile non-contact camera-based digital imaging system for tooth colour measurement.

Science.gov (United States)

Smith, Richard N; Collins, Luisa Z; Naeeni, Mojgan; Joiner, Andrew; Philpotts, Carole J; Hopkinson, Ian; Jones, Clare; Lath, Darren L; Coxon, Thomas; Hibbard, James; Brook, Alan H

2008-01-01

To assess the reproducibility of a mobile non-contact camera-based digital imaging system (DIS) for measuring tooth colour under in vitro and in vivo conditions. One in vitro and two in vivo studies were performed using a mobile non-contact camera-based digital imaging system. In vitro study: two operators used the DIS to image 10 dry tooth specimens in a randomised order on three occasions. In vivo study 1:25 subjects with two natural, normally aligned, upper central incisors had their teeth imaged using the DIS on four consecutive days by one operator to measure day-to-day variability. On one of the four test days, duplicate images were collected by three different operators to measure inter- and intra-operator variability. In vivo study 2:11 subjects with two natural, normally aligned, upper central incisors had their teeth imaged using the DIS twice daily over three days within the same week to assess day-to-day variability. Three operators collected images from subjects in a randomised order to measure inter- and intra-operator variability. Subject-to-subject variability was the largest source of variation within the data. Pairwise correlations and concordance coefficients were > 0.7 for each operator, demonstrating good precision and excellent operator agreement in each of the studies. Intraclass correlation coefficients (ICCs) for each operator indicate that day-to-day reliability was good to excellent, where all ICC's where > 0.75 for each operator. The mobile non-contact camera-based digital imaging system was shown to be a reproducible means of measuring tooth colour in both in vitro and in vivo experiments.

Effects of Organics on the Adsorption and Mobility of Metal Cations in Clay Systems: Computational Molecular Modeling Approach

International Nuclear Information System (INIS)

Kalinichev, Andrey G.; Ngouana Wakou, Brice F.; Loganathan, Narasimhan

2013-01-01

Understanding and prediction of many natural and anthropogenic environmental processes ultimately depend on a fundamental understanding of the chemistry occurring at the mineral-fluid inter-faces. Clay-related minerals and natural organic matter (NOM) are ubiquitous in the environment, and metal-NOM complexation induces strong correlations between the NOM concentration in water and the capacity of clay particles to bind metals, thus affecting their speciation, solubility and toxicity in the environment. Despite significant geochemical, environmental and technological interest, the molecular-level mechanisms and dynamics of the physical and chemical processes involving NOM are not yet well understood. In this presentation we compare three different molecular dynamics (MD) computer simulations of metal-NOM complexation in aqueous solutions. The simulation results indicate that despite some obvious quantitative variations in the computed values depending on the size of the simulated system and on the parameters of the force field models used, all three simulations are quite robust and consistent. In particular, approximately 35-50% of Ca 2+ ions in all simulations are associated with the carboxylic groups of NOM at near-neutral pH. The stability of bidentate-coordinated contact ion pair complexes is also always strongly preferred. Easy association of metal cations with negatively charged NOM functional groups and negatively charged clay surfaces allows us to predict that cationic bridging could be the most probable mechanism of NOM association with clays in natural environments. New MD simulations are currently in progress to quantitatively assess these predictions on a molecular scale for nuclear waste disposal applications. New larger-scale clay models incorporate a more realistic representation of the structural and compositional disorder of natural illites and smectites and employ CLAYFF - a fully flexible general force field suitable for the molecular simulations

Heart and/or soul : reality and fiction in the association between the two strongest contributors to the global burden of disease - ischemic heart disease and depression

NARCIS (Netherlands)

de Jonge, Peter

Depression and heart disease are the strongest contributors to the global burden of disease and are often intertwined: depression is a risk factor for heart disease and vice versa. Moreover, depression in patients with established heart disease is associated with cardiovascular disease progression.

Inter professionalization and the breakaway from classic concepts

DEFF Research Database (Denmark)

Borgnakke, Karen; Nielsen, Cathrine Sand

2014-01-01

to explore and describe how the perspective of InBetween can help to strengthen and develop the individual, inter-professional and (inter)organisational learning generating new knowledge of: - the contributions of InBetween to the quality of future health professional education and to the future healthcare...

Inter-pregnancy interval and pregnancy outcomes among HIV ...

African Journals Online (AJOL)

owner

Abstract Background: Both short and long inter-pregnancy intervals have been associated with higher risk of adverse pregnancy outcomes. More so, short inter- pregnancy interval among HIV- positive women implies higher birth rate and subsequently a higher number of neonates exposed to HIV and potentially at.

DNA methylation polymorphism in a set of elite rice cultivars and its possible contribution to inter-cultivar differential gene expression.

Science.gov (United States)

Wang, Yongming; Lin, Xiuyun; Dong, Bo; Wang, Yingdian; Liu, Bao

2004-01-01

RAPD (randomly amplified polymorphic DNA) and ISSR (inter-simple sequence repeat) fingerprinting on HpaII/MspI-digested genomic DNA of nine elite japonica rice cultivars implies inter-cultivar DNA methylation polymorphism. Using both DNA fragments isolated from RAPD or ISSR gels and selected low-copy sequences as probes, methylation-sensitive Southern blot analysis confirms the existence of extensive DNA methylation polymorphism in both genes and DNA repeats among the rice cultivars. The cultivar-specific methylation patterns are stably maintained, and can be used as reliable molecular markers. Transcriptional analysis of four selected sequences (RdRP, AC9, HSP90 and MMR) on leaves and roots from normal and 5-azacytidine-treated seedlings of three representative cultivars shows an association between the transcriptional activity of one of the genes, the mismatch repair (MMR) gene, and its CG methylation patterns.

(E)-6-Amino-1,3-dimethyl-5-[(pyridin-2-yl-methyl-idene)amino]-pyrimidine-2,4(1H,3H)-dione.

Science.gov (United States)

Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard

2011-09-01

In the title compound, C(12)H(13)N(5)O(2), a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å). The N=C bond is E-configured. Intra-cyclic angles in the pyridine moiety cover the range 117.6 (2)-124.1 (2)°. Intra- and inter-molecular N-H⋯N and N-H⋯O hydrogen bonds are observed in the crystal structure, as are intra- and inter-molecular C-H⋯O contacts which, in total, connect the mol-ecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14) Å is between the two different types of six-membered rings.

Contact with turf algae alters the coral microbiome: contact versus systemic impacts

Science.gov (United States)

Pratte, Zoe A.; Longo, Guilherme O.; Burns, Andrew S.; Hay, Mark E.; Stewart, Frank J.

2018-03-01

Coral reefs are degrading to algae-dominated reefs worldwide, with alterations of coral microbiomes commonly co-occurring with reef demise. The severe thermal anomaly during the 2016 El Niño event in the South Pacific killed many corals and stressed others. We examined the microbiome of turf algae and of the coral Porites sp. in contact with turf during this thermal event to investigate algal turf effects on the coral microbiome during a period of environmental stress. The microbial composition of turf did not differ between coral-contacted and non-contacted turfs. However, microbiomes of corals in direct contact with turf were similar to those of the turf microbiome, but differed significantly from coral portions 5 cm from the point of turf/coral contact and from portions of the coral that looked most healthy, regardless of location. Although the majority of significant differences occurred in coral samples at the point of contact, a small subset of microbial taxa was enriched in coral tissues taken 5 cm from turf contact compared to all other sample types, including samples from areas of the coral that appeared most healthy. These results suggest that the coral microbiome is susceptible to colonization by microbes from turf, but not vice versa. Results also suggest that algal contact elicits a subtle shift in the coral microbiome just beyond the contact site. The combination of turf microbiome stability and coral microbiome vulnerability at areas of contact may contribute to the continued decline in coral cover and increase in algal cover associated with coral-algae phase shifts.

Patients with multiple contact allergies

DEFF Research Database (Denmark)

Carlsen, Berit Christina; Andersen, Klaus Ejner; Menné, Torkil

2008-01-01

Patients with multiple contact allergies, also referred to as polysensitized, are more frequent than predicted from prevalence of single sensitivities. The understanding of why some people develop multiple contact allergies, and characterization of patients with multiple contact allergies...... of developing multiple contact allergies. Evidence of allergen clusters among polysensitized individuals is also reviewed. The literature supports the idea that patients with multiple contact allergies constitute a special entity within the field of contact allergy. There is no generally accepted definition...... of patients with multiple contact allergies. We suggest that contact allergy to 3 or more allergens are defined as multiple contact allergies....

Molecular Theory and Simulation of Water-Oil Contacts

Science.gov (United States)

Tan, Liang

The statistical mechanical theory of hydrophobic interactions was initiated decades ago for purely repulsive hydrophobic species, in fact, originally for hard-sphere solutes in liquid water. Systems which treat only repulsive solute-water interactions obviously differ from the real world situation. The issue of the changes to be expected from inclusion of realistic attractive solute-water interactions has been of specific interest also for decades. We consider the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions. The principal result of LMF theory is outlined, then tested by obtaining radial distribution functions (rdfs) for Ar atoms in water, with and without attractive interactions distinguished by the Weeks-Chandler-Andersen (WCA) separation. Change from purely repulsive atomic solute interactions to include realistic attractive interactions substantially diminishes the strength of hydrophobic bonds. Since attractions make a big contribution to hydrophobic interactions, Pratt-Chandler theory, which did not include attractions, should not be naively compared to computer simulation results with general physical interactions, including attractions. Lack of general appreciation of this point has lead to mistaken comparisons throughout the history of this subject. The rdfs permit evaluation of osmotic second virial coefficients B2. Those B 2 are consistent with the conclusion that incorporation of attractive interactions leads to more positive (repulsive) values. In all cases here, B2 becomes more attractive with increasing temperature below T = 360K, the so-call inverse temperature behavior. In 2010, the Gulf of Mexico Macondo well (Deepwater Horizon) oil spill focused the attention of the world on water-oil phase equilibrium. In response to the disaster, chemical dispersants were applied to break oil slicks into droplets and thus to avoid large-scale fouling of beaches and to speed up biodegradation

Molecular-beam scattering

International Nuclear Information System (INIS)

Vernon, M.F.

1983-07-01

The molecular-beam technique has been used in three different experimental arrangements to study a wide range of inter-atomic and molecular forces. Chapter 1 reports results of a low-energy (0.2 kcal/mole) elastic-scattering study of the He-Ar pair potential. The purpose of the study was to accurately characterize the shape of the potential in the well region, by scattering slow He atoms produced by expanding a mixture of He in N 2 from a cooled nozzle. Chapter 2 contains measurements of the vibrational predissociation spectra and product translational energy for clusters of water, benzene, and ammonia. The experiments show that most of the product energy remains in the internal molecular motions. Chapter 3 presents measurements of the reaction Na + HCl → NaCl + H at collision energies of 5.38 and 19.4 kcal/mole. This is the first study to resolve both scattering angle and velocity for the reaction of a short lived (16 nsec) electronic excited state. Descriptions are given of computer programs written to analyze molecular-beam expansions to extract information characterizing their velocity distributions, and to calculate accurate laboratory elastic-scattering differential cross sections accounting for the finite apparatus resolution. Experimental results which attempted to determine the efficiency of optically pumping the Li(2 2 P/sub 3/2/) and Na(3 2 P/sub 3/2/) excited states are given. A simple three-level model for predicting the steady-state fraction of atoms in the excited state is included

Inter-organizational network studies – a literature review

DEFF Research Database (Denmark)

Bergenholtz, Carsten; Waldstrøm, Christian

2011-01-01

of the methodological issues (e.g. unit of analysis and boundary specification) are more easily addressed. In order to map the different methodological approaches in the field of inter-organizational networks, this paper presents a large-scale systematic literature review of the last 12 years’ research on inter...

Extrapolation of Inter Domain Communications and Substrate Binding Cavity of Camel HSP70 1A: A Molecular Modeling and Dynamics Simulation Study.

Directory of Open Access Journals (Sweden)

Saurabh Gupta

Full Text Available Heat shock protein 70 (HSP70 is an important chaperone, involved in protein folding, refolding, translocation and complex remodeling reactions under normal as well as stress conditions. However, expression of HSPA1A gene in heat and cold stress conditions associates with other chaperons and perform its function. Experimental structure for Camel HSP70 protein (cHSP70 has not been reported so far. Hence, we constructed 3D models of cHSP70 through multi- template comparative modeling with HSP110 protein of S. cerevisiae (open state and with HSP70 protein of E. coli 70kDa DnaK (close state and relaxed them for 100 nanoseconds (ns using all-atom Molecular Dynamics (MD Simulation. Two stable conformations of cHSP70 with Substrate Binding Domain (SBD in open and close states were obtained. The collective mode analysis of different transitions of open state to close state and vice versa was examined via Principal Component Analysis (PCA and Minimum Distance Matrix (MDM. The results provide mechanistic representation of the communication between Nucleotide Binding Domain (NBD and SBD to identify the role of sub domains in conformational change mechanism, which leads the chaperone cycle of cHSP70. Further, residues present in the chaperon functioning site were also identified through protein-peptide docking. This study provides an overall insight into the inter domain communication mechanism and identification of the chaperon binding cavity, which explains the underlying mechanism involved during heat and cold stress conditions in camel.

Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

2014-07-01

Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

Film thickness degradation of Au/GaN Schottky contact characteristics

International Nuclear Information System (INIS)

Wang, K.; Wang, R.X.; Fung, S.; Beling, C.D.; Chen, X.D.; Huang, Y.; Li, S.; Xu, S.J.; Gong, M.

2005-01-01

Electrical characteristics of Au/n-GaN Schottky contacts with different Au film thicknesses up to 1300 A, have been investigated using current-voltage (I-V) and capacitance-voltage (C-V) techniques. Results show a steady decrease in the quality of the Schottky diodes for increasing Au film thickness. I-V measurements indicate that thin ( 500 A). Depth profiling Auger electron spectroscopy (AES) shows that the width of the Au/GaN junction interface increases with increasing Au thickness, suggesting considerable inter-mixing of Au, Ga and N. The results have been interpreted in terms of Ga out-diffusion from the GaN giving rise to gallium vacancies that in turn act as sites for electron-hole pair generation within the depletion region. The study supports the recent suggestion that gallium vacancies associated with threaded dislocations are playing an important role in junction breakdown

Reliability of video-based identification of footstrike pattern and video time frame at initial contact in recreational runners

DEFF Research Database (Denmark)

Damsted, Camma; Larsen, L H; Nielsen, R.O.

2015-01-01

and video time frame at initial contact during treadmill running using two-dimensional (2D) video recordings. METHODS: Thirty-one recreational runners were recorded twice, 1 week apart, with a high-speed video camera. Two blinded raters evaluated each video twice with an interval of at least 14 days....... RESULTS: Kappa values for within-day identification of footstrike pattern revealed intra-rater agreement of 0.83-0.88 and inter-rater agreement of 0.50-0.63. Corresponding figures for between-day identification of footstrike pattern were 0.63-0.69 and 0.41-0.53, respectively. Identification of video time...... in 36% of the identifications (kappa=0.41). The 95% limits of agreement for identification of video time frame at initial contact may, at times, allow for different identification of footstrike pattern. Clinicians should, therefore, be encouraged to continue using clinical 2D video setups for intra...

Ultralow nonalloyed Ohmic contact resistance to self aligned N-polar GaN high electron mobility transistors by In(Ga)N regrowth

International Nuclear Information System (INIS)

Dasgupta, Sansaptak; Nidhi,; Brown, David F.; Wu, Feng; Keller, Stacia; Speck, James S.; Mishra, Umesh K.

2010-01-01

Ultralow Ohmic contact resistance and a self-aligned device structure are necessary to reduce the effect of parasitic elements and obtain higher f t and f max in high electron mobility transistors (HEMTs). N-polar (0001) GaN HEMTs, offer a natural advantage over Ga-polar HEMTs, in terms of contact resistance since the contact is not made through a high band gap material [Al(Ga)N]. In this work, we extend the advantage by making use of polarization induced three-dimensional electron-gas through regrowth of graded InGaN and thin InN cap in the contact regions by plasma (molecular beam epitaxy), to obtain an ultralow Ohmic contact resistance of 27 Ω μm to a GaN 2DEG.

Experimental and numerical investigation of contact-area-limited doping for top-contact pentacene thin-film transistors with Schottky contact.

Science.gov (United States)

Noda, Kei; Wada, Yasuo; Toyabe, Toru

2015-10-28

Effects of contact-area-limited doping for pentacene thin-film transistors with a bottom-gate, top-contact configuration were investigated. The increase in the drain current and the effective field-effect mobility was achieved by preparing hole-doped layers underneath the gold contact electrodes by coevaporation of pentacene and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), confirmed by using a thin-film organic transistor advanced simulator (TOTAS) incorporating Schottky contact with a thermionic field emission (TFE) model. Although the simulated electrical characteristics fit the experimental results well only in the linear regime of the transistor operation, the barrier height for hole injection and the gate-voltage-dependent hole mobility in the pentacene transistors were evaluated with the aid of the device simulation. This experimental data analysis with the simulation indicates that the highly-doped semiconducting layers prepared in the contact regions can enhance the charge carrier injection into the active semiconductor layer and concurrent trap filling in the transistor channel, caused by the mitigation of a Schottky energy barrier. This study suggests that both the contact-area-limited doping and the device simulation dealing with Schottky contact are indispensable in designing and developing high-performance organic thin-film transistors.

Role of Firing Temperature, Sheet Resistance, and Contact Area in Contact Formation on Screen-Printed Metal Contact of Silicon Solar Cell

Science.gov (United States)

Ahmad, Samir Mahmmod; Leong, Cheow Siu; Sopian, K.; Zaidi, Saleem H.

2018-03-01

Formation of an Ohmic contact requires a suitable firing temperature, appropriate doping profile, and contact dimensions within resolution limits of the screen-printing process. In this study, the role of the peak firing temperature in standard rapid thermal annealing (RTA) six-zone conveyor belt furnace (CBF) and two inexpensive alternate RTA systems [a custom-designed, three-zone, 5″-diameter quartz tube furnace (QTF) and a tabletop, 3″-diameter rapid thermal processing (RTP)] has been investigated. In addition, the role of sheet resistance and contact area in achieving low-resistance ohmic contacts has been examined. Electrical measurements of ohmic contacts between silver paste/ n +-emitter layer with varying sheet resistances and aluminum paste/ p-doped wafer were carried out in transmission line method configuration. Experimental measurements of the contact resistivity ( ρ c) exhibited the lowest values for CBF at 0.14 mΩ cm2 for Ag and 100 mΩ cm2 for Al at a peak firing temperature of 870°C. For the QTF configuration, lowest measured contact resistivities were 3.1 mΩ cm2 for Ag and 74.1 mΩ cm2 for Al at a peak firing temperature of 925°C. Finally, for the RTP configuration, lowest measured contact resistivities were 1.2 mΩ cm2 for Ag and 68.5 mΩ cm2 for Al at a peak firing temperature of 780°C. The measured contact resistivity exhibits strong linear dependence on sheet resistance. The contact resistivity for Ag decreases with contact area, while for Al the opposite behavior is observed.

Evaluation of Inter Therapy

DEFF Research Database (Denmark)

Pedersen, Inge Nygaard

2002-01-01

This article (revised conference lecture from the 10th World Congress of Music Therapy, Oxford July 2002)) emphasizes the evaluation of the training of Inter Therapy for music therapy students at the MA training at Aalborg University. The students take turns in being client and therapist within...

An approximate JKR solution for a general contact, including rough contacts

Science.gov (United States)

Ciavarella, M.

2018-05-01

In the present note, we suggest a simple closed form approximate solution to the adhesive contact problem under the so-called JKR regime. The derivation is based on generalizing the original JKR energetic derivation assuming calculation of the strain energy in adhesiveless contact, and unloading at constant contact area. The underlying assumption is that the contact area distributions are the same as under adhesiveless conditions (for an appropriately increased normal load), so that in general the stress intensity factors will not be exactly equal at all contact edges. The solution is simply that the indentation is δ =δ1 -√{ 2 wA‧ /P″ } where w is surface energy, δ1 is the adhesiveless indentation, A‧ is the first derivative of contact area and P‧‧ the second derivative of the load with respect to δ1. The solution only requires macroscopic quantities, and not very elaborate local distributions, and is exact in many configurations like axisymmetric contacts, but also sinusoidal waves contact and correctly predicts some features of an ideal asperity model used as a test case and not as a real description of a rough contact problem. The solution permits therefore an estimate of the full solution for elastic rough solids with Gaussian multiple scales of roughness, which so far was lacking, using known adhesiveless simple results. The result turns out to depend only on rms amplitude and slopes of the surface, and as in the fractal limit, slopes would grow without limit, tends to the adhesiveless result - although in this limit the JKR model is inappropriate. The solution would also go to adhesiveless result for large rms amplitude of roughness hrms, irrespective of the small scale details, and in agreement with common sense, well known experiments and previous models by the author.

HTSC-Josephson step contacts

International Nuclear Information System (INIS)

Herrmann, K.

1994-03-01

In this work the properties of josephson step contacts are investigated. After a short introduction into Josephson step contacts the structure, properties and the Josphson contacts of YBa 2 Cu 3 O 7-x high-T c superconductors is presented. The fabrication of HTSC step contacts and the microstructure is discussed. The electric properties of these contacts are measured together with the Josephson emission and the magnetic field dependence. The temperature dependence of the stationary transport properties is given. (WL)

(Z)-N-[1-(Aziridin-1-yl)-2,2,2-tri­fluoro­ethyl­idene]-4-bromo­aniline

OpenAIRE

Bunev, Alexander S.; Vasiliev, Maksim A.; Ostapenko, Gennady I.; Peregudov, Alexander S.; Khrustalev, Victor N.

2014-01-01

The title compound, C10H8BrF3N2, crystallizes with two independent mol­ecules in the asymmetric unit, which can be considered as being related by a pseudo-inversion center, so their conformations are different; the corresponding N=C—N—C torsion angles are 54.6 (5) and −50.5 (5)°. In the crystal, mol­ecules related by translation in [001] inter­act through short inter­molecular Br⋯F contacts [3.276 (2) and 3.284 (2) Å], thus forming two types of crystallographically independent chains....

Mapping allostery through computational glycine scanning and correlation analysis of residue-residue contacts.

Science.gov (United States)

Johnson, Quentin R; Lindsay, Richard J; Nellas, Ricky B; Fernandez, Elias J; Shen, Tongye

2015-02-24

Understanding allosteric mechanisms is essential for the physical control of molecular switches and downstream cellular responses. However, it is difficult to decode essential allosteric motions in a high-throughput scheme. A general two-pronged approach to performing automatic data reduction of simulation trajectories is presented here. The first step involves coarse-graining and identifying the most dynamic residue-residue contacts. The second step is performing principal component analysis of these contacts and extracting the large-scale collective motions expressed via these residue-residue contacts. We demonstrated the method using a protein complex of nuclear receptors. Using atomistic modeling and simulation, we examined the protein complex and a set of 18 glycine point mutations of residues that constitute the binding pocket of the ligand effector. The important motions that are responsible for the allostery are reported. In contrast to conventional induced-fit and lock-and-key binding mechanisms, a novel "frustrated-fit" binding mechanism of RXR for allosteric control was revealed.

Prevalence of inter-arm blood pressure difference among clinical out-patients.

Science.gov (United States)

Sharma, Balkishan; Ramawat, Pramila

2016-04-01

An increased inter-arm blood pressure difference is an easily determined physical finding, may use as an indicator of cardio vascular event and other sever diseases. Authors evaluated 477 patients to determine the prevalence and significance of inter-arm blood pressure difference. 477 routine outdoor patients selected to observe the inter-arm blood pressure difference. Age, height, weight, body mass index, history of disease and blood pressure recorded. The prevalence of ≥10 mmHg systolic inter-arm blood pressure difference was 5.0% was more as compared to 3.8% had diastolic inter-arm blood pressure difference. The prevalence of systolic and diastolic inter-arm difference between 6 to 10 mmHg was 31.4% and 27.9% respectively. Mean systolic inter-arm blood pressure difference was significantly higher among those patients had a multisystem disorder (10.57±0.98 mmHg) and followed by patients with cardiovascular disease (10.22±0.67 mmHg) as compared to healthy patients (2.71±0.96 mmHg). Various diseases highly influenced the increase in blood pressure irrespective of systolic or diastolic was confirmed strongly significant (pdifferent inter arm blood pressure difference levels. This study supports the view of inter-arm blood pressure difference as an alarming stage of increased disease risk that incorporated to investigate potential problems at an early diagnostic stage. A significant mean difference between left and right arm blood pressure recorded for many diseases.

Water in contact with extended hydrophobic surfaces: Direct evidence of weak dewetting

International Nuclear Information System (INIS)

Jensen, Torben R.; Kjaer, Kristian; Oestergaard Jensen, Morten; Peters, Guenther H.; Reitzel, Niels; Balashev, Konstantin; Bjoernholm, Thomas

2003-01-01

X-ray reflectivity measurements reveal a significant dewetting of a large hydrophobic paraffin surface floating on water. The dewetting phenomenon extends less than 15 A into the bulk water phase and results in an integrated density deficit of about one water molecule per 25-30 A 2 of water in contact with the paraffin surface. The results are supported by molecular dynamics simulations and related to the hydrophobic effect

Direct observation, study and control of molecular super rotors

Science.gov (United States)

Korobenko, Aleksey; Milner, Alexander; Hepburn, John; Milner, Valery

2014-05-01

Extremely fast rotating molecules whose rotational energy is comparable with or exceeds the molecular bond strength are known as ``super rotors''. It has been speculated that super rotors may exhibit a number of unique properties, yet only indirect evidence of these molecular objects has been reported to date. We demonstrate the first direct observation of molecular super rotors by detecting coherent unidirectional molecular rotation with extreme frequencies exceeding 10 THz. The technique of an ``optical centrifuge'' is used to control the degree of rotational excitation in an ultra-broad range of rotational quantum numbers, reaching as high as N = 95 in oxygen and N = 60 in nitrogen. State-resolved detection enables us to determine the shape of the excited rotational wave packet and quantify the effect of centrifugal distortion on the rotational spectrum. Femtosecond time resolution reveals coherent rotational dynamics with increasing coherence times at higher angular momentum. We demonstrate that molecular super rotors can be created and observed in dense samples under normal conditions where the effects of ultrafast rotation on many-body interactions, inter-molecular collisions and chemical reactions can be readily explored.

Ocular surface displacement with and without contact lenses during non-contact tonometry.

Science.gov (United States)

Rimayanti, Ulfah; Kiuchi, Yoshiaki; Uemura, Shohei; Takenaka, Joji; Mochizuki, Hideki; Kaneko, Makoto

2014-01-01

To evaluate the displacement of the central ocular surface during non-contact tonometry with and without soft contact lenses and determine the factors associated with the displacement of the central ocular surface and intraocular pressure (IOP) reading changes caused by wearing soft contact lenses (CLs). One eye each in 21 subjects was studied. The cornea was photographed using a high-speed camera at 5,000 frames/sec during non-contact tonometry without contact lenses (NCL), with -5.0 diopters (D), -0.5 D and +5.0 D CL. The displacement of the ocular surface and the factors affecting displacement at the IOP reading and maximum displacement time were investigated. The IOP readings while wearing +5 D CL were significantly higher than those obtained while wearing -5 D CL. The ocular surface displacement between +5 D CL and other groups were significantly different. A significant positive correlation was found between the ocular surface displacement of subjects at the IOP reading time and the IOP obtained with the non-contact tonometer. A significant negative correlation was found between the ocular surface curvature and the IOP obtained using the non-contact tonometer. The radius of curvature of the ocular surface affected the displacement during the IOP reading and maximum displacement time. Our results indicate that soft contact lens use changes the ocular surface behavior and IOP readings during non-contact tonometry. The radius of curvature of the eye affects the ocular surface displacement and IOP readings in this situation.

Guidelines for Inter-Enterprise Management (IEM), GLOBEMEN Deliverable D23

DEFF Research Database (Denmark)

Tølle, Martin; Vesterager, Johan

2002-01-01

This document is a deliverable of Work package 2 of the IMS Globemen (GMN) project: D23 Guidelines for Inter-Enterprise Management (IEM). IMS Globemen is an inter-regional project aiming to develop methods, tools and architectures to support inter-enterprise operations in one-of-kind industries......-Project, the developed solution for Inter-Enterprise Management. The structure of the deliverable is as follows: - Chapter 1 introduces the guidelines and outlines the structure of the deliverable - Chapter 2 defines key terms along with a list of acronyms used in the deliverable - Chapter 3 gives a general introduction...... for inter-enterprise management (IEM). - Chapter 5 contains the actual Guidelines The chapter contains guidelines for how to prepare enterprise network in being able to set up and manage virtual enterprises. The section consists of a set of activities an enterprise should/could consider when preparing...

MOLECULAR GAS AND STAR FORMATION IN NEARBY DISK GALAXIES