Method for Estimating the Charge Density Distribution on a Dielectric Surface.

PubMed

Nakashima, Takuya; Suhara, Hiroyuki; Murata, Hidekazu; Shimoyama, Hiroshi

2017-06-01

High-quality color output from digital photocopiers and laser printers is in strong demand, motivating attempts to achieve fine dot reproducibility and stability. The resolution of a digital photocopier depends on the charge density distribution on the organic photoconductor surface; however, directly measuring the charge density distribution is impossible. In this study, we propose a new electron optical instrument that can rapidly measure the electrostatic latent image on an organic photoconductor surface, which is a dielectric surface, as well as a novel method to quantitatively estimate the charge density distribution on a dielectric surface by combining experimental data obtained from the apparatus via a computer simulation. In the computer simulation, an improved three-dimensional boundary charge density method (BCM) is used for electric field analysis in the vicinity of the dielectric material with a charge density distribution. This method enables us to estimate the profile and quantity of the charge density distribution on a dielectric surface with a resolution of the order of microns. Furthermore, the surface potential on the dielectric surface can be immediately calculated using the obtained charge density. This method enables the relation between the charge pattern on the organic photoconductor surface and toner particle behavior to be studied; an understanding regarding the same may lead to the development of a new generation of higher resolution photocopiers.

Quantification of surface charge density and its effect on boundary slip.

PubMed

Jing, Dalei; Bhushan, Bharat

2013-06-11

Reduction of fluid drag is important in the micro-/nanofluidic systems. Surface charge and boundary slip can affect the fluid drag, and surface charge is also believed to affect boundary slip. The quantification of surface charge and boundary slip at a solid-liquid interface has been widely studied, but there is a lack of understanding of the effect of surface charge on boundary slip. In this paper, the surface charge density of borosilicate glass and octadecyltrichlorosilane (OTS) surfaces immersed in saline solutions with two ionic concentrations and deionized (DI) water with different pH values and electric field values is quantified by fitting experimental atomic force microscopy (AFM) electrostatic force data using a theoretical model relating the surface charge density and electrostatic force. Results show that pH and electric field can affect the surface charge density of glass and OTS surfaces immersed in saline solutions and DI water. The mechanisms of the effect of pH and electric field on the surface charge density are discussed. The slip length of the OTS surface immersed in saline solutions with two ionic concentrations and DI water with different pH values and electric field values is measured, and their effects on the slip length are analyzed from the point of surface charge. Results show that a larger absolute value of surface charge density leads to a smaller slip length for the OTS surface.

Estrogen alters the diurnal rhythm of alpha 1-adrenergic receptor densities in selected brain regions

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

Weiland, N.G.; Wise, P.M.

Norepinephrine regulates the proestrous and estradiol-induced LH surge by binding to alpha 1-adrenergic receptors. The density of alpha 1-receptors may be regulated by estradiol, photoperiod, and noradrenergic neuronal activity. We wished to determine whether alpha 1-receptors exhibit a diurnal rhythm in ovariectomized and/or estradiol-treated female rats, whether estradiol regulates alpha 1-receptors in those areas of brain involved with LH secretion and/or sexual behavior, and whether the concentrations of alpha-receptors vary inversely relative to previously reported norepinephrine turnover patterns. Young female rats, maintained on a 14:10 light-dark cycle were ovariectomized. One week later, half of them were outfitted sc with Silasticmore » capsules containing estradiol. Groups of animals were decapitated 2 days later at 0300, 1000, 1300, 1500, 1800, and 2300 h. Brains were removed, frozen, and sectioned at 20 micron. Sections were incubated with (/sup 3/H)prazosin in Tris-HCl buffer, washed, dried, and exposed to LKB Ultrofilm. The densities of alpha 1-receptors were quantitated using a computerized image analysis system. In ovariectomized rats, the density of alpha 1-receptors exhibited a diurnal rhythm in the suprachiasmatic nucleus (SCN), medial preoptic nucleus (MPN), and pineal gland. In SCN and MPN, receptor concentrations were lowest during the middle of the day and rose to peak levels at 1800 h. In the pineal gland, the density of alpha 1-receptors was lowest at middark phase, rose to peak levels before lights on, and remained elevated during the day. Estradiol suppressed the density of alpha 1 binding sites in the SCN, MPN, median eminence, ventromedial nucleus, and the pineal gland but had no effect on the lateral septum. Estrogen treatment altered the rhythm of receptor densities in MPN, median eminence, and the pineal gland.« less

Beams of protons and alpha particles greater than approximately 30 keV/charge from the earth's bow shock

NASA Technical Reports Server (NTRS)

Scholer, M.; Ipavich, F. M.; Gloeckler, G.

1981-01-01

Two beamlike particle events (30 keV/charge to 160 keV/charge) upstream of the earth's bow shock have been investigated with the Max-Planck-Institut/University of Maryland ultralow energy and charge analyzer on ISEE 1. These beams consist of protons as well as of alpha particles, and the spectra are generally steep and are decreasing with increasing energy. During one event the spectra of both protons and alpha particles have a maximum at approximately 65 keV/charge. During these events, the interplanetary magnetic field through the satellite position was almost tangent to the bow shock, and application of the theory of acceleration predicts acceleration of a solar wind particle up to 60 keV/nucleon in a single reflection. The observation of reflected protons as well as alpha particles has implications for the physical reflection process usually not discussed in acceleration theories.

Gravity dual of spin and charge density waves

NASA Astrophysics Data System (ADS)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

At high enough charge density, the homogeneous state of the D3-D7' model is unstable to fluctuations at nonzero momentum. We investigate the end point of this instability, finding a spatially modulated ground state, which is a charge and spin density wave. We analyze the phase structure of the model as a function of chemical potential and magnetic field and find the phase transition from the homogeneous state to be first order, with a second-order critical point at zero magnetic field.

Patients with Rheumatoid Arthritis and Chronic Pain Display Enhanced Alpha Power Density at Rest.

PubMed

Meneses, Francisco M; Queirós, Fernanda C; Montoya, Pedro; Miranda, José G V; Dubois-Mendes, Selena M; Sá, Katia N; Luz-Santos, Cleber; Baptista, Abrahão F

2016-01-01

Patients with chronic pain due to neuropathy or musculoskeletal injury frequently exhibit reduced alpha and increased theta power densities. However, little is known about electrical brain activity and chronic pain in patients with rheumatoid arthritis (RA). For this purpose, we evaluated power densities of spontaneous electroencephalogram (EEG) band frequencies (delta, theta, alpha, and beta) in females with persistent pain due to RA. This was a cross-sectional study of 21 participants with RA and 21 healthy controls (mean age = 47.20; SD = 10.40). EEG was recorded at rest over 5 min with participant's eyes closed. Twenty electrodes were placed over five brain regions (frontal, central, parietal, temporal, and occipital). Significant differences were observed in depression and anxiety with higher scores in RA participants than healthy controls (p = 0.002). Participants with RA exhibited increased average absolute alpha power density in all brain regions when compared to controls [F (1.39) = 6.39, p = 0.016], as well as increased average relative alpha power density [F (1.39) = 5.82, p = 0.021] in all regions, except the frontal region, controlling for depression/anxiety. Absolute theta power density also increased in the frontal, central, and parietal regions for participants with RA when compared to controls [F (1, 39) = 4.51, p = 0.040], controlling for depression/anxiety. Differences were not exhibited on beta and delta absolute and relative power densities. The diffuse increased alpha may suggest a possible neurogenic mechanism for chronic pain in individuals with RA.

Structure of Weakly Charged Polyelectrolyte Brushes: Monomer Density Profiles

NASA Astrophysics Data System (ADS)

Borisov, O. V.; Zhulina, E. B.

1997-03-01

The internal structure (the monomer density profiles) of weakly charged polyelectrolyte brushes of different morphologies has been analyzed on the basis of the self-consistent-field approach. In contrast to previous studies based on the local electroneutrality approximation valid for sufficiently strongly charged or densely grafted (“osmotic") brushes we consider the opposite limit of sparse brushes which are unable to retain the counterions inside the brush. We have shown that an exact analytical solution of the SCF-equations is available in the case of a planar brush. In contrast to Gaussian monomer density profile known for “osmotic" polyelectrolyte brushes we have found that weakly charged brushes are characterized by constant monomer density. At the same time free ends of grafted polyions are distributed throughout the brush. Thus, the structural cross-over between polyelectrolyte “mushrooms" and dense brush regimes is established.

Experimental and theoretical charge density studies at subatomic resolution.

PubMed

Fischer, A; Tiana, D; Scherer, W; Batke, K; Eickerling, G; Svendsen, H; Bindzus, N; Iversen, B B

2011-11-17

Analysis of accurate experimental and theoretical structure factors of diamond and silicon reveals that the contraction of the core shell due to covalent bond formation causes significant perturbations of the total charge density that cannot be ignored in precise charge density studies. We outline that the nature and origin of core contraction/expansion and core polarization phenomena can be analyzed by experimental studies employing an extended Hansen-Coppens multipolar model. Omission or insufficient treatment of these subatomic charge density phenomena might yield erroneous thermal displacement parameters and high residual densities in multipolar refinements. Our detailed studies therefore suggest that the refinement of contraction/expansion and population parameters of all atomic shells is essential to the precise reconstruction of electron density distributions by a multipolar model. Furthermore, our results imply that also the polarization of the inner shells needs to be adopted, especially in cases where second row or even heavier elements are involved in covalent bonding. These theoretical studies are supported by direct multipolar refinements of X-ray powder diffraction data of diamond obtained from a third-generation synchrotron-radiation source (SPring-8, BL02B2).

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

Efficient mixing scheme for self-consistent all-electron charge density

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.

A State-trait Analysis of Alpha Density and Personality Variables in a Normal Population

ERIC Educational Resources Information Center

Degood, Douglas E.; Valle, Ronald S.

1975-01-01

This paper examined the relationship of some selected trait measures of personality with resting samples of alpha density in a normal population and the implications of such data for a state-trait approach to alpha and the experiential states associated with alpha. (Author/RK)

Fast imaging measurements and modeling of neutral and impurity density on C-2U

NASA Astrophysics Data System (ADS)

Granstedt, Erik; Deng, B.; Dettrick, S.; Gupta, D. K.; Osin, D.; Roche, T.; Zhai, K.; TAE Team

2016-10-01

The C-2U device employed neutral beam injection and end-biasing to sustain an advanced beam-driven Field-Reversed Configuration plasma for 5+ ms, beyond characteristic transport time-scales. Three high-speed, filtered cameras observed visible light emission from neutral hydrogen and impurities, as well as deuterium pellet ablation and compact-toroid injection which were used for auxiliary particle fueling. Careful vacuum practices and titanium gettering successfully reduced neutral recycling from the confinement vessel wall. As a result, a large fraction of the remaining neutrals originate from charge-exchange between the neutral beams and plasma ions. Measured H/D- α emission is used with DEGAS2 neutral particle modeling to reconstruct the strongly non-axissymmetric neutral distribution. This is then used in fast-ion modeling to more accurately estimate their charge-exchange loss rate. Oxygen emission due to electron-impact excitation and charge-exchange recombination has also been measured using fast imaging. Reconstructed emissivity of O4+ is localized on the outboard side of the core plasma near the estimated location of the separatrix inferred by external magnetic measurements. Tri Alpha Energy.

Femtosecond x rays link melting of charge-density wave correlations and light-enhanced coherent transport in YB a 2 C u 3 O 6.6

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

Först, M.; Frano, A.; Kaiser, S.

2014-11-17

In this study, we use femtosecond resonant soft x-ray diffraction to measure the optically stimulated ultrafast changes of charge density wave correlations in underdoped YBa₂Cu₃O₆.₆. We find that when coherent interlayer transport is enhanced by optical excitation of the apical oxygen distortions, at least 50% of the in-plane charge density wave order is melted. These results indicate that charge ordering and superconductivity may be competing up to the charge ordering transition temperature, with the latter becoming a hidden phase that is accessible only by nonlinear phonon excitation.

A method to estimate statistical errors of properties derived from charge-density modelling

PubMed Central

Lecomte, Claude

2018-01-01

Estimating uncertainties of property values derived from a charge-density model is not straightforward. A methodology, based on calculation of sample standard deviations (SSD) of properties using randomly deviating charge-density models, is proposed with the MoPro software. The parameter shifts applied in the deviating models are generated in order to respect the variance–covariance matrix issued from the least-squares refinement. This ‘SSD methodology’ procedure can be applied to estimate uncertainties of any property related to a charge-density model obtained by least-squares fitting. This includes topological properties such as critical point coordinates, electron density, Laplacian and ellipticity at critical points and charges integrated over atomic basins. Errors on electrostatic potentials and interaction energies are also available now through this procedure. The method is exemplified with the charge density of compound (E)-5-phenylpent-1-enylboronic acid, refined at 0.45 Å resolution. The procedure is implemented in the freely available MoPro program dedicated to charge-density refinement and modelling. PMID:29724964

Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds

NASA Astrophysics Data System (ADS)

Neel, Matthew Stephen

2018-03-01

Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and cloud-to-ground lightning. We wish to examine the latter form, in which upward leaders from Earth connect with downward leaders from the cloud to form a plasma channel and produce lightning. Much of the literature indicates that the lower part of a thundercloud becomes negatively charged while the upper part becomes positively charged via convective charging, although the opposite polarity can certainly exist along with various, complex intra-cloud currents. It is estimated that >90% of cloud-to-ground lightning is "negative lightning," or the flow of charges from the bottom of the cloud, while the remaining <10% of lightning strikes is "positive lightning," or the flow of charges from the top of the cloud. We wish to understand the electric potential surrounding charged thunderclouds as well as the resulting charge density on the surface of Earth below them. In this paper we construct a simple and adaptable model that captures the very basic features of the cloud/ground system and that exhibits conditions favorable for both forms of lightning. In this way, we provide a practical application of electrostatic dipole physics as well as the method of images that can serve as a starting point for further modeling and analysis by students.

Molecular simulation study of feruloyl esterase adsorption on charged surfaces: effects of surface charge density and ionic strength.

PubMed

Liu, Jie; Peng, Chunwang; Yu, Gaobo; Zhou, Jian

2015-10-06

The surrounding conditions, such as surface charge density and ionic strength, play an important role in enzyme adsorption. The adsorption of a nonmodular type-A feruloyl esterase from Aspergillus niger (AnFaeA) on charged surfaces was investigated by parallel tempering Monte Carlo (PTMC) and all-atom molecular dynamics (AAMD) simulations at different surface charge densities (±0.05 and ±0.16 C·m(-2)) and ionic strengths (0.007 and 0.154 M). The adsorption energy, orientation, and conformational changes were analyzed. Simulation results show that whether AnFaeA can adsorb onto a charged surface is mainly controlled by electrostatic interactions between AnFaeA and the charged surface. The electrostatic interactions between AnFaeA and charged surfaces are weakened when the ionic strength increases. The positively charged surface at low surface charge density and high ionic strength conditions can maximize the utilization of the immobilized AnFaeA. The counterion layer plays a key role in the adsorption of AnFaeA on the negatively charged COOH-SAM. The native conformation of AnFaeA is well preserved under all of these conditions. The results of this work can be used for the controlled immobilization of AnFaeA.

Alternative route to charge density wave formation in multiband systems

PubMed Central

Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A.; Kemper, Alexander F.; Devereaux, Thomas P.; Chu, Jiun-Haw; Analytis, James G.; Fisher, Ian R.; Degiorgi, Leonardo

2013-01-01

Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron–lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe3. Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron–phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors. PMID:23248317

Alternative route to charge density wave formation in multiband systems.

PubMed

Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A; Kemper, Alexander F; Devereaux, Thomas P; Chu, Jiun-Haw; Analytis, James G; Fisher, Ian R; Degiorgi, Leonardo

2013-01-02

Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron-lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe(3). Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron-phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors.

Charging Properties of Cassiterite (alpha-SnO2) Surfaces in NaCl and RbCl Ionic Media.

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

Rosenqvist, Jorgen K; Machesky, Michael L.; Vlcek, Lukas

2009-01-01

The acid-base properties of cassiterite ({alpha}-SnO{sub 2}) surfaces at 10-50 C were studied using potentiometric titrations of powder suspensions in aqueous NaCl and RbCl media. The proton sorption isotherms exhibited common intersection points in the pH range of 4.0-4.5 under all conditions, and the magnitude of charging was similar but not identical in NaCl and RbCl. The hydrogen bonding configuration at the oxide-water interface, obtained from classical molecular dynamics (MD) simulations, was analyzed in detail, and the results were explicitly incorporated in calculations of protonation constants for the reactive surface sites using the revised MUSIC model. The calculations indicated thatmore » the terminal SnOH{sub 2} group is more acidic than the bridging Sn{sub 2}OH group, with protonation constants (log K{sub H}) of 3.60 and 5.13 at 25 C, respectively. This is contrary to the situation on the isostructural {alpha}-TiO{sub 2} (rutile), apparently because of the difference in electronegativity between Ti and Sn. MD simulations and speciation calculations indicated considerable differences in the speciation of Na{sup +} and Rb{sup +}, despite the similarities in overall charging. Adsorbed sodium ions are almost exclusively found in bidentate surface complexes, whereas adsorbed rubidium ions form comparable numbers of bidentate and tetradentate complexes. Also, the distribution of adsorbed Na{sup +} between the different complexes shows a considerable dependence on the surface charge density (pH), whereas the distribution of adsorbed Rb{sup +} is almost independent of pH. A surface complexation model (SCM) capable of accurately describing both the measured surface charge and the MD-predicted speciation of adsorbed Na{sup +}/Rb{sup +} was formulated. According to the SCM, the deprotonated terminal group (SnOH{sup -0.40}) and the protonated bridging group (Sn{sub 2}OH{sup +0.36}) dominate the surface speciation over the entire pH range of this study (2

Charging Properties of Cassiterite (alpha-SnO2) surfaces in NaCl and RbCl Ionic Media.

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

Rosenqvist, Jorgen K; Machesky, Michael L.; Vlcek, Lukas

2009-01-01

The acid-base properties of cassiterite (alpha-SnO2) surfaces at 10-50 degrees C were studied using potentiometric titrations of powder suspensions in aqueous NaCl and RbCl media. The proton sorption isotherms exhibited common intersection points in the pH range of 4.0-4.5 under all conditions, and the magnitude of charging was similar but not identical in NaCl and RbCl. The hydrogen bonding configuration at the oxide-water interface, obtained from classical molecular dynamics (MD) simulations, was analyzed in detail, and the results were explicitly incorporated in calculations of protonation constants for the reactive surface sites using the revised MUSIC model. The calculations indicated thatmore » the terminal SnOH2 group is more acidic than the bridging Sn2OH group, with protonation constants (log KH) of 3.60 and 5.13 at 25 degrees C, respectively. This is contrary to the situation on the isostructural alpha-TiO2 (rutile), apparently because of the difference in electronegativity between Ti and Sn. MD simulations and speciation calculations indicated considerable differences in the speciation of Na+ and Rb+, despite the similarities in overall charging. Adsorbed sodium ions are almost exclusively found in bidentate surface complexes, whereas adsorbed rubidium ions form comparable numbers of bidentate and tetradentate complexes. Also, the distribution of adsorbed Na+ between the different complexes shows a considerable dependence on the surface charge density (pH), whereas the distribution of adsorbed Rb+ is almost independent of pH. A surface complexation model (SCM) capable of accurately describing both the measured surface charge and the MD-predicted speciation of adsorbed Na+/Rb+ was formulated. According to the SCM, the deprotonated terminal group (SnOH(-0.40)) and the protonated bridging group (Sn2OH+0.36) dominate the surface speciation over the entire pH range of this study (2.7-10). The complexation of medium cations increases significantly with

Charged-particle mutagenesis II. Mutagenic effects of high energy charged particles in normal human fibroblasts

NASA Technical Reports Server (NTRS)

Chen, D. J.; Tsuboi, K.; Nguyen, T.; Yang, T. C.

1994-01-01

The biological effects of high LET charged particles are a subject of great concern with regard to the prediction of radiation risk in space. In this report, mutagenic effects of high LET charged particles are quantitatively measured using primary cultures of human skin fibroblasts, and the spectrum of induced mutations are analyzed. The LET of the charged particles ranged from 25 KeV/micrometer to 975 KeV/micrometer with particle energy (on the cells) between 94-603 MeV/u. The X-chromosome linked hypoxanthine guanine phosphoribosyl transferase (hprt) locus was used as the target gene. Exposure to these high LET charged particles resulted in exponential survival curves; whereas, mutation induction was fitted by a linear model. The Relative Biological Effect (RBE) for cell-killing ranged from 3.73 to 1.25, while that for mutant induction ranged from 5.74 to 0.48. Maximum RBE values were obtained at the LET of 150 keV/micrometer. The inactivation cross-section (alpha i) and the action cross-section for mutant induction (alpha m) ranged from 2.2 to 92.0 micrometer2 and 0.09 to 5.56 x 10(-3) micrometer2, respectively. The maximum values were obtained by 56Fe with an LET of 200 keV/micrometer. The mutagenicity (alpha m/alpha i) ranged from 2.05 to 7.99 x 10(-5) with the maximum value at 150 keV/micrometer. Furthermore, molecular analysis of mutants induced by charged particles indicates that higher LET beams are more likely to cause larger deletions in the hprt locus.

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

PubMed Central

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-01-01

Local surface charge density of lipid membranes influences membrane–protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values. PMID:27561322

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

NASA Astrophysics Data System (ADS)

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-08-01

Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values.

Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy.

PubMed

Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

2016-08-26

Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values.

Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

PubMed

Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

2016-10-01

Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

Charge-density study on layered oxyarsenides (LaO)MAs (M = Mn, Fe, Ni, Zn)

NASA Astrophysics Data System (ADS)

Takase, Kouichi; Hiramoto, Shozo; Fukushima, Tetsuya; Sato, Kazunori; Moriyoshi, Chikako; Kuroiwa, Yoshihiro

2017-12-01

Using synchrotron X-ray powder diffraction, we investigate the charge-density distributions of the layered oxypnictides (LaO)MnAs, (LaO)FeAs, (LaO)NiAs, and (LaO)ZnAs, which are an antiferromagnetic semiconductor, a parent material of an iron-based superconductor, a low-temperature superconductor, and a non-magnetic semiconductor, respectively. For the metallic samples, clear charge densities are observed in both the transition-metal pnictide layers and the rare-earth-oxide layers. However, in the semiconducting samples, there is no finite charge density between the transition-metal element and As. These differences in charge density reflect differences in physical properties. First-principles calculations using density functional theory reproduce the experimental results reasonably well.

Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

PubMed Central

Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

2010-01-01

Abstract The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3–16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. Key Words: Mars—Origin of life—Montmorillonite—Mineral catalysis—Layer charge density—X–ray diffractometry. Astrobiology 10, 743–749. PMID:20854214

Alpha Background Discrimination in the MAJORANA DEMONSTRATOR

NASA Astrophysics Data System (ADS)

Gruszko, Julieta; Majorana Collaboration

2017-09-01

The Majorana Demonstrator (MJD) searches for neutrinoless double-beta decay of 76Ge using arrays of high-purity germanium detectors. If observed, this process would have implications for grand-unification and the predominance of matter over antimatter in the universe. A problematic background in such large granular detector arrays is posed by alpha particles. In MJD, potential background events that are consistent with energy-degraded alphas originating on the passivated detector surface have been observed. We have studied these events by scanning the passivated surface of a P-type point contact detector like those used in MJD with a collimated alpha source. We observe that surface alpha events exhibit high charge-trapping, with a significant fraction of the trapped charge being re-released slowly. This leads to both a reduced prompt signal and a measurable change in slope of the tail of a recorded pulse. In this contribution we discuss the characteristics of these events and the filter developed to identify the occurrence of this delayed charge recovery, allowing for the efficient rejection of passivated surface alpha events while retaining 99.8% of bulk events. We also discuss the impact of this filter on the sensitivity of MJD. This material is based upon work supported by the U.S. DOE, Office of Science, Office of Nuclear Phys., the Particle Astrophys. and Nuclear Phys. Programs of the NSF, and SURF. Additional support from the NSFGRFP under Grant No. 1256082.

High-density lipoproteins protect endothelial cells from tumor necrosis factor-alpha-induced apoptosis.

PubMed

Sugano, M; Tsuchida, K; Makino, N

2000-06-16

High-density lipoproteins (HDL) levels have been shown to be inversely correlated with coronary heart disease, but the mechanisms of the direct protective effect of HDL on endothelial cells are not fully understood. The apoptosis of endothelial cells induced by cytokines and/or oxidized low-density lipoproteins, etc. may provide a mechanistic clue to the "response-to-injury" hypothesis of atherogenesis. Here we report that HDL prevent the apoptosis of human umbilical venous endothelial cells (HUVECs) induced by tumor necrosis factor-alpha (TNF-alpha) via an inhibition of CPP32-like protease activity. The incubation of HUVECs with TNF-alpha significantly increased the CPP32-like protease activity, and induced apoptosis. Preincubation of HUVECs with HDL before incubation with TNF-alpha significantly suppressed the increase in the CPP32-like protease activity, preventing apoptosis in a concentration-dependent manner. These results suggest that HDL prevent the suicide pathway leading to apoptosis of endothelial cells by decreasing the CPP32-like protease activity and that HDL thus play a protective role against the "response-to-injury" hypothesis of atherogenesis. Copyright 2000 Academic Press.

Correlation between the extent of catalytic activity and charge density of montmorillonites.

PubMed

Ertem, Gözen; Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

2010-09-01

The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH₃-(CH₂)(n)-NH₃](+), where n = 3-16 and 18, and then measuring d(₀₀₁), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed.

Nuclear charge radii: density functional theory meets Bayesian neural networks

NASA Astrophysics Data System (ADS)

Utama, R.; Chen, Wei-Chia; Piekarewicz, J.

2016-11-01

The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. The aim of this study is to explore a novel approach that combines sophisticated models of nuclear structure with Bayesian neural networks (BNN) to generate predictions for the charge radii of thousands of nuclei throughout the nuclear chart. A class of relativistic energy density functionals is used to provide robust predictions for nuclear charge radii. In turn, these predictions are refined through Bayesian learning for a neural network that is trained using residuals between theoretical predictions and the experimental data. Although predictions obtained with density functional theory provide a fairly good description of experiment, our results show significant improvement (better than 40%) after BNN refinement. Moreover, these improved results for nuclear charge radii are supplemented with theoretical error bars. We have successfully demonstrated the ability of the BNN approach to significantly increase the accuracy of nuclear models in the predictions of nuclear charge radii. However, as many before us, we failed to uncover the underlying physics behind the intriguing behavior of charge radii along the calcium isotopic chain.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

The role of unstable NH3 in the formation of nitrogen-rich alpha-U2N(3+x) by the reaction of UC or U with NH3

NASA Astrophysics Data System (ADS)

Katsura, Masahiro; Hirota, Masayuki; Miyake, Masanobu

1994-10-01

Reactions of U or UC with a stream of NH3 or N2 were carried out at 600 and 900 C. It has been found that in high temperature reactions of U or UC with flowing NH3, the catalytic decomposition of NH3 proceeds in parallel with the nitridation reaction of U or UC by action of NH3, which leads to the formation alpha-U2N(3+x), and eventually a steady state is established where the partial pressures of NH3, H2 and N2 (PNH3, PH2, and PN2) in the flowing gas and the N:U ratio of alpha-U2N(3+x) are all uniquely determined. The nitrogen activity a(sub N) of the flowing gas may be increased by suppressing the decomposition of NH3 into H2 and N2. The N:U ratio of alpha-U2N(3+x) increases as the extent of dissociation of NH3, alpha, decreases.

Charged-particle mutagenesis 2. Mutagenic effects of high energy charged particles in normal human fibroblasts

NASA Technical Reports Server (NTRS)

Chen, D. J.; Tsuboi, K.; Nguyen, T.; Yang, T. C.

1994-01-01

The biological effects of high Linear Energy Transfer (LET) charged particles are a subject of great concern with regard to the prediction of radiation risk in space. In this report, mutagenic effects of high LET charged particles are quantitatively measured using primary cultures of human skin fibroblasts, and the spectrum of induced mutations are analyzed. The LET of the charged particles ranged from 25 KeV/micrometer to 975 KeV/micrometer with particle energy (on the cells) between 94-603 MeV/u. The X-chromosome linked hypoxanthine guanine phosphoribosyl transferase (hprt) locus was used as the target gene. Exposure to these high LET charged particles resulted in exponential survival curves; whereas, mutation induction was fitted by a linear model. The Relative Biological Effect (RBE) for cell-killing ranged from 3.73 to 1.25, while that for mutant induction ranged from 5.74 to 0.48. Maximum RBE values were obtained at the LET of 150 keV/micrometer. The inactivation cross-section (alpha i) and the action cross-section for mutant induction (alpha m) ranged from 2.2 to 92.0 sq micrometer and 0.09 to 5.56 x 10(exp -3) sq micrometer respectively. The maximum values were obtained by Fe-56 with an LET of 200 keV/micrometer. The mutagenicity (alpha m/alpha i) ranged from 2.05 to 7.99 x 10(exp -5) with the maximum value at 150 keV/micrometer. Furthermore, molecular analysis of mutants induced by charged particles indicates that higher LET beams are more likely to cause larger deletions in the hprt locus.

Delayed charge recovery discrimination of passivated surface alpha events in P-type point-contact detectors

NASA Astrophysics Data System (ADS)

Gruszko, J.; Majorana Collaboration

2017-09-01

The Majorana Demonstrator searches for neutrinoless double-beta decay of 76Ge using arrays of high-purity germanium detectors. If observed, this process would demonstrate that lepton number is not a conserved quantity in nature, with implications for grand-unification and for explaining the predominance of matter over antimatter in the universe. A problematic background in such large granular detector arrays is posed by alpha particles. In the Majorana Demonstrator, events have been observed that are consistent with energy-degraded alphas originating on the passivated surface, leading to a potential background contribution in the region-of-interest for neutrinoless double-beta decay. However, it is also observed that when energy deposition occurs very close to the passivated surface, charges drift through the bulk onto that surface, and then drift along it with greatly reduced mobility. This leads to both a reduced prompt signal and a measurable change in slope of the tail of a recorded pulse. In this contribution we discuss the characteristics of these events and the development of a filter that can identify the occurrence of this delayed charge recovery, allowing for the efficient rejection of passivated surface alpha events in analysis.

Intense Ly-alpha emission from Uranus

NASA Technical Reports Server (NTRS)

Durrance, S. T.; Moos, H. W.

1982-01-01

The existence of intense atomic hydrogen Ly-alpha emission from Uranus is demonstrated here by utilizing the monochromatic imaging capabilities of the International Ultraviolet Explorer (IUE) spectrograph. Observations show increased emission in the vicinity of Uranus superimposed on the geocoronal/interplanetary background. If resonant scattering of solar Ly-alpha is the source of the 1.6 + or - 0.4 kR disk averaged brightness, then very high column densities of atomic H above the absorbing methane are required. Precipitation of trapped charged particles, i.e., aurora, could explain the emissions. This would imply a planetary magnetic field.

Tissue-specific and hormonally regulated expression of a rat alpha 2u globulin gene in transgenic mice.

PubMed Central

Soares, V da C; Gubits, R M; Feigelson, P; Costantini, F

1987-01-01

To investigate the tissue-specific and hormonal regulation of the rat alpha 2u globulin gene family, we introduced one cloned member of the gene family into the mouse germ line and studied its expression in the resulting transgenic mice. Alpha 2u globulingene 207 was microinjected on a 7-kilobase DNA fragment, and four transgenic lines were analyzed. The transgene was expressed at very high levels, specifically in the liver and the preputial gland of adult male mice. The expression in male liver was first detected at puberty, and no expression was detected in female transgenic mice. This pattern of expression is similar to the expression of endogenous alpha 2u globulin genes in the rat but differs from the expression of the homologous mouse major urinary protein (MUP) gene family in that MUPs are synthesized in female liver and not in the male preputial gland. We conclude that these differences between rat alpha 2u globulin and mouse MUP gene expression are due to evolutionary differences in cis-acting regulatory elements. The expression of the alpha 2u globulin transgene in the liver was abolished by castration and fully restored after testosterone replacement. The expression could also be induced in the livers of female mice by treatment with either testosterone or dexamethasone, following ovariectomy and adrenalectomy. Therefore, the cis-acting elements responsible for regulation by these two hormones, as well as those responsible for tissue-specific expression, are closely linked to the alpha 2u globulin gene. Images PMID:2446121

Nanosecond pulsed electric field induced changes in cell surface charge density.

PubMed

Dutta, Diganta; Palmer, Xavier-Lewis; Asmar, Anthony; Stacey, Michael; Qian, Shizhi

2017-09-01

This study reports that the surface charge density changes in Jurkat cells with the application of single 60 nanosecond pulse electric fields, using atomic force microscopy. Using an atomic force microscope tip and Jurkat cells on silica in a 0.01M KCl ionic concentration, we were able to measure the interfacial forces, while also predicting surface charge densities of both Jurkat cell and silica surfaces. The most important finding is that the pulsing conditions varyingly reduced the cells' surface charge density. This offers a novel way in which to examine cellular effects of pulsed electric fields that may lead to the identification of unique mechanical responses. Compared to a single low field strength NsPEF (15kV/cm) application, exposure of Jurkat cells to a single high field strength NsPEF (60kV/cm) resulted in a further reduction in charge density and major morphological changes. The structural, physical, and chemical properties of biological cells immensely influence their electrostatic force; we were able to investigate this through the use of atomic force microscopy by measuring the surface forces between the AFM's tip and the Jurkat cells under different pulsing conditions as well as the interfacial forces in ionic concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of Transverse Charge Density from Kaon Form Factor Data

NASA Astrophysics Data System (ADS)

Mejia-Ott, Johann; Horn, Tanja; Pegg, Ian; Mecholski, Nicholas; Carmignotto, Marco; Ali, Salina

2016-09-01

At the level of nucleons making up atomic nuclei, among subatomic particles made up of quarks, K-mesons or kaons represent the most simple hadronic system including the heavier strange quark, having a relatively elementary bound state of a quark and an anti-quark as its valence structure. Its electromagnetic structure is then parametrized by a single, dimensionless quantity known as the form factor, the two-dimensional Fourier transform of which yields the quantity of transverse charge density. Transverse charge density, in turn, provides a needed framework for the interpretation of form factors in terms of physical charge and magnetization, both with respect to the propagation of a fast-moving nucleon. To this is added the value of strange quarks in ultimately presenting a universal, process-independent description of nucleons, further augmenting the importance of studying the kaon's internal structure. The pressing character of such research questions directs the present paper, describing the first extraction of transverse charge density from electromagnetic kaon form factor data. The extraction is notably extended to form factor data at recently acquired higher energy levels, whose evaluation could permit more complete phenomenological models for kaon behavior to be proposed. This work was supported in part by NSF Grant PHY-1306227.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

PubMed

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

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

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for coarse grained models of electrolyte solution. Here, we provide rigorous definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation (DFT-MD) and isolate the effects of charge and cavitation,more » comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to highly unphysical values for the solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry (CHA) for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation. We would like to thank Thomas Beck, Shawn Kathmann, Richard Remsing and John Weeks for helpful discussions. Computing resources were generously allocated by PNNL's Institutional Computing program. This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. TTD, GKS, and CJM were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MS3 (Materials Synthesis and Simulation Across

Surface characterization of hydrogen charged and uncharged alpha-2 and gamma titanium aluminide alloys using AES and REELS

NASA Technical Reports Server (NTRS)

Shanabarger, M. R.

1990-01-01

The surfaces of selected uncharged and hydrogen charged alpha-2 and gamma titanium aluminide alloys with Nb additions were characterized by Auger electron (AES) and reflected electron energy loss (REELS) spectroscopy. The alloy surfaces were cleaned before analysis at room temperature by ion sputtering. The low energy (500 eV) ion sputtering process preferentially sputtered the surface concentration. The surface concentrations were determined by comparing AES data from the alloys with corresponding data from elemental references. No differences were observed in the Ti or Nb Auger spectra for the uncharged and hydrogen charged alloys, even though the alpha-2 alloy had 33.4 atomic percent dissolved hydrogen. Also, no differences were observed in the AES spectra when hydrogen was adsorbed from the gas phase. Bulk plasmon energy shifts were observed in all alloys. The energy shifts were induced either by dissolved hydrogen (alpha-2 alloy) or hydrogen adsorbed from the gas phase (alpha-2 and gamma alloys). The adsorption induced plasmon energy shifts were greatest for the gamma alloy and cp-Ti metal.

Modelling charge transfer reactions with the frozen density embedding formalism

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

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionalsmore » are used the electronic couplings are grossly overestimated.« less

Liquid drop model for charged spherical metal clusters

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

Seidl, M.; Brack, M.

1996-02-01

The average ground-state energy of a charged spherical metal cluster with {ital N} atoms and {ital z} excessive valence electrons, i.e., with net charge {ital Q}={minus}{ital ez} and radius {ital R}={ital r}{sub {ital sN}}{sup 1/3}, is presented in the liquid drop model (LDM) expansion {ital E}({ital N},{ital z})={ital a}{sub v}{ital N}+{ital a}{sub s}{ital N}{sup 2/3}+{ital a}{sub c}{ital N}{sup 1/3}+{ital a}{sub 0}({ital z})+{ital a}{sub {minus}1}({ital z}){ital N}{sup {minus}1/3}+{ital O}({ital N}{sup {minus}2/3}). We derive analytical expressions for the leading LDM coefficients {ital a}{sub v}, {ital a}{sub s}, {ital a}{sub c}, and, in particular, for the charge dependence of the further LDM coefficientsmore » {ital a}{sub 0} and {ital a}{sub {minus}1}, using the jellium model and density functional theory in the local density approximation. We obtain for the ionization energy {ital I}({ital R})={ital W}+{alpha}({ital e}{sup 2}/{ital R})+{ital O}({ital R}{sup {minus}2}), with the bulk work function {ital W}=[{Phi}(+{infinity}){minus}{Phi}(0)]{minus}{ital e}{sub b}, given first by Mahan and Schaich in terms of the electrostatic potential {Phi} and the bulk energy per electron {ital e}{sub b}, and a new analytical expression for the dimensionless coefficient {alpha}. We demonstrate that within classical theory {alpha}=1/2 but, in agreement with experimental information, {alpha} tends to {approximately}0.4 if quantum-mechanical contributions are included. In order to test and confirm our analytical expressions, we discuss the numerical results of semiclassical density variational calculations in the extended Thomas{endash}Fermi model. Copyright {copyright} 1996 Academic Press, Inc.« less

Effect of current density on electron beam induced charging in MgO

NASA Astrophysics Data System (ADS)

Boughariou, Aicha; Hachicha, Olfa; Kallel, Ali; Blaise, Guy

2005-11-01

It is well known that the presence of space charge in an insulator is correlated with an electric breakdown. Many studies have been carried out on the experimental characterization of space charges. In this paper, we outline the dependence on the current density of the charge-trapping phenomenon in magnesium oxide. Our study was performed with a dedicated scanning electron microscope (SEM) on the electrical property evolution of surface of magnesium oxide (1 0 0) (MgO) single crystal, during a 1.1, 5 and 30 keV electron irradiation. The types of charges trapped on the irradiated areas and the charging kinetics are determined by measuring the total secondary electron emission (SEE) σ during the injection process by means of two complementary detectors. At low energies 1.1 and 5 keV, two different kinds of self-regulated regime (σ = 1) were observed as a function of current density. At 30 keV energy, the electron emission appears to be stimulated by the current density, due to the Poole-Frenkel effect.

Dimensional Crossover of Charge-Density Wave Correlations in the Cuprates

NASA Astrophysics Data System (ADS)

Caplan, Yosef; Orgad, Dror

2017-09-01

Short-range charge-density wave correlations are ubiquitous in underdoped cuprates. They are largely confined to the copper-oxygen planes and typically oscillate out of phase from one unit cell to the next in the c direction. Recently, it was found that a considerably longer-range charge-density wave order develops in YBa2 Cu3 O6 +x above a sharply defined crossover magnetic field. This order is more three-dimensional and is in-phase along the c axis. Here, we show that such behavior is a consequence of the conflicting ordering tendencies induced by the disorder potential and the Coulomb interaction, where the magnetic field acts to tip the scales from the former to the latter. We base our conclusion on analytic large-N analysis and Monte Carlo simulations of a nonlinear sigma model of competing superconducting and charge-density wave orders. Our results are in agreement with the observed phenomenology in the cuprates, and we discuss their implications to other members of this family, which have not been measured yet at high magnetic fields.

A Theoretical Investigation of the Charge Transfer System TCNQ-F4 and Alpha-Sexithiophene

NASA Astrophysics Data System (ADS)

Braun, Kai-Felix

2005-03-01

The electronic and geometrical structures of the charge-transfer system of alpha-sexihiophene and tetrafluorotetracyanoquinodimethane are calculated self-consistently from first principles. By means of density functional theory (DFT) methods several configurations of the free molecules are calculated within LDA and B3LYP employing a plane wave basis and different atomic orbital sets. The combined system exhibits preferential binding of the center of the TCNQ-F4 on top of a c-c bond of the sexithiophene, thereby the central configuration having the lowest energy. As opposed to the periodic arrangement in a crystal of the related system dimethylquaterthiophene and TCNQ-F4, the free system exhibits a strong interaction going along with a substantial polarization of both molecules. For comparison with scanning tunneling spectroscopy results, the molecules were adsorbed in a parallel geometry on a Au(111) slab. To take into account the voltage applied to the STM tip the system was finally calculated within an electric field. This work is financially supported by the US-DOE grant no. DE-FG02-02ER46012.

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.

PubMed

Wang, Jimin

2017-06-01

Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

High-temperature charge density wave correlations in La 1.875Ba 0.125CuO 4 without spin–charge locking

DOE PAGES

Miao, H.; Lorenzana, J.; Seibold, G.; ...

2017-11-07

Although all superconducting cuprates display charge-ordering tendencies, their low-temperature properties are distinct, impeding efforts to understand the phenomena within a single conceptual framework. While some systems exhibit stripes of charge and spin, with a locked periodicity, others host charge density waves (CDWs) without any obviously related spin order. Here we use resonant inelastic X-ray scattering to follow the evolution of charge correlations in the canonical stripe-ordered cuprate La 1.875Ba 0.125CuO 4 across its ordering transition. We find that high-temperature charge correlations are unlocked from the wavevector of the spin correlations, signaling analogies to CDW phases in various other cuprates. Thismore » indicates that stripe order at low temperatures is stabilized by the coupling of otherwise independent charge and spin density waves, with important implications for the relation between charge and spin correlations in the cuprates.« less

High-temperature charge density wave correlations in La1.875Ba0.125CuO4 without spin–charge locking

PubMed Central

Lorenzana, J.; Seibold, G.; Peng, Y. Y.; Amorese, A.; Yakhou-Harris, F.; Kummer, K.; Brookes, N. B.; Konik, R. M.; Thampy, V.; Gu, G. D.; Ghiringhelli, G.; Braicovich, L.

2017-01-01

Although all superconducting cuprates display charge-ordering tendencies, their low-temperature properties are distinct, impeding efforts to understand the phenomena within a single conceptual framework. While some systems exhibit stripes of charge and spin, with a locked periodicity, others host charge density waves (CDWs) without any obviously related spin order. Here we use resonant inelastic X-ray scattering to follow the evolution of charge correlations in the canonical stripe-ordered cuprate La1.875Ba0.125CuO4 across its ordering transition. We find that high-temperature charge correlations are unlocked from the wavevector of the spin correlations, signaling analogies to CDW phases in various other cuprates. This indicates that stripe order at low temperatures is stabilized by the coupling of otherwise independent charge and spin density waves, with important implications for the relation between charge and spin correlations in the cuprates. PMID:29114049

High-temperature charge density wave correlations in La 1.875Ba 0.125CuO 4 without spin–charge locking

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

Miao, H.; Lorenzana, J.; Seibold, G.

Although all superconducting cuprates display charge-ordering tendencies, their low-temperature properties are distinct, impeding efforts to understand the phenomena within a single conceptual framework. While some systems exhibit stripes of charge and spin, with a locked periodicity, others host charge density waves (CDWs) without any obviously related spin order. Here we use resonant inelastic X-ray scattering to follow the evolution of charge correlations in the canonical stripe-ordered cuprate La 1.875Ba 0.125CuO 4 across its ordering transition. We find that high-temperature charge correlations are unlocked from the wavevector of the spin correlations, signaling analogies to CDW phases in various other cuprates. Thismore » indicates that stripe order at low temperatures is stabilized by the coupling of otherwise independent charge and spin density waves, with important implications for the relation between charge and spin correlations in the cuprates.« less

Effect of pectin charge density on formation of multilayer films with chitosan.

PubMed

Kamburova, Kamelia; Milkova, Viktoria; Petkanchin, Ivana; Radeva, Tsetska

2008-04-01

The effect of pectin charge density on the formation of multilayer films with chitosan (PEC/CHI) is studied by means of electro-optics. Pectins of low (21%) and high (71%) degrees of esterification, which are inversely proportional to the pectin charge density, are used to form films on colloidal beta-FeOOH particles at pH 4.0 when the CHI is fully ionized. We find that, after deposition of the first 3-4 layers, the film thickness increases linearly with the number of adsorbed layers. However, the increase in the film thickness is larger when the film is terminated with CHI. Irregular increase of the film thickness is more marked for the PEC with higher density of charge. Oscillation in the electrical polarizability of the film-coated particles with the number of deposited layers is also registered in the PEC/CHI films. The charge balance of the multilayers, calculated from electrical polarizability of the film-coated particles, is positive, with larger excess of positive charge within the film constructed from CHI and less charged PEC. This is attributed to the ability of CHI to diffuse into the film at each deposition step. Despite the CHI diffusion, the film thickness increases linearly due to the dissolution of unstable PEC/CHI complexes from the film surface.

Charge Density Quantification of Polyelectrolyte Polysaccharides by Conductometric Titration: An Analytical Chemistry Experiment

ERIC Educational Resources Information Center

Farris, Stefano; Mora, Luigi; Capretti, Giorgio; Piergiovanni, Luciano

2012-01-01

An easy analytical method for determination of the charge density of polyelectrolytes, including polysaccharides and other biopolymers, is presented. The basic principles of conductometric titration, which is used in the pulp and paper industry as well as in colloid and interface science, were adapted to quantify the charge densities of a…

Helical patterns of magnetization and magnetic charge density in iron whiskers

NASA Astrophysics Data System (ADS)

Templeton, Terry L.; Hanham, Scott D.; Arrott, Anthony S.

2018-05-01

Studies with the (1 1 1) axis along the long axis of an iron whisker, 40 years ago, showed two phenomena that have remained unexplained: 1) In low fields, there are six peaks in the ac susceptibility, separated by 0.2 mT; 2) Bitter patterns showed striped domain patterns. Multipole columns of magnetic charge density distort to form helical patterns of the magnetization, accounting for the peaks in the susceptibility from the propagation of edge solitons along the intersections of the six sides of a (1 1 1) whisker. The stripes follow the helices. We report micromagnetic simulations in cylinders with various geometries for the cross-sections from rectangular, to hexagonal, to circular, with wide ranges of sizes and lengths, and different anisotropies, including (0 0 1) whiskers and the hypothetical case of no anisotropy. The helical patterns have been there in previous studies, but overlooked. The surface swirls and body helices are connected, but have their own individual behaviors. The magnetization patterns are more easily understood when viewed observing the scalar divergences of the magnetization as isosurfaces of magnetic charge density. The plus and minus charge densities form columns that interact with unlike charges attracting, but not annihilating as they are paid for by a decrease in exchange energy. Just as they start to form the helix, the columns are multipoles. If one could stretch the columns, the self-energy of the charges in a column would be diminished while making the attractive interactions of the unlike charges larger. The columns elongate by becoming helical. The visualization of 3-D magnetic charge distributions aids in the understanding of magnetization in soft magnetic materials.

Recent {alpha} decay half-lives and analytic expression predictions including superheavy nuclei

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

Royer, G.; Zhang, H. F.

New recent experimental {alpha} decay half-lives have been compared with the results obtained from previously proposed formulas depending only on the mass and charge numbers of the {alpha} emitter and the Q{sub {alpha}} value. For the heaviest nuclei they are also compared with calculations using the Density-Dependent M3Y (DDM3Y) effective interaction and the Viola-Seaborg-Sobiczewski (VSS) formulas. The correct agreement allows us to make predictions for the {alpha} decay half-lives of other still unknown superheavy nuclei from these analytic formulas using the extrapolated Q{sub {alpha}} of G. Audi, A. H. Wapstra, and C. Thibault [Nucl. Phys. A729, 337 (2003)].

Comparison of direct and flow integration based charge density population analyses.

PubMed

Francisco, E; Martín Pendas, A; Blanco, M A; Costales, A

2007-12-06

Different exhaustive and fuzzy partitions of the molecular electron density (rho) into atomic densities (rho(A)) are used to compute the atomic charges (Q(A)) of a representative set of molecules. The Q(A)'s derived from a direct integration of rho(A) are compared to those obtained from integrating the deformation density rho(def) = rho - rho(0) within each atomic domain. Our analysis shows that the latter methods tend to give Q(A)'s similar to those of the (arbitrary) reference atomic densities rho(A)(0) used in the definition of the promolecular density, rho(0) = SigmaArho(A)(0). Moreover, we show that the basis set independence of these charges is a sign not of their intrinsic quality, as commonly stated, but of the practical insensitivity on the basis set of the atomic domains that are employed in this type of methods.

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps

PubMed Central

2017-01-01

Abstract Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point‐field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge‐fitting procedures from theoretical ESP density obtained from condensed‐state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. PMID:28370507

Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches

NASA Astrophysics Data System (ADS)

Kaltak, Merzuk; Fernández-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3 d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3 + centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Finally, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.

Incommensurate Phonon Anomaly and the Nature of Charge Density Waves in Cuprates

DOE PAGES

Miao, H.; Ishikawa, D.; Heid, R.; ...

2018-01-18

While charge density wave (CDW) instabilities are ubiquitous to superconducting cuprates, the different ordering wave vectors in various cuprate families have hampered a unified description of the CDW formation mechanism. Here, we investigate the temperature dependence of the low-energy phonons in the canonical CDW-ordered cuprate La 1.875Ba 0.125CuO 4. We discover that the phonon softening wave vector associated with CDW correlations becomes temperature dependent in the high-temperature precursor phase and changes from a wave vector of 0.238 reciprocal lattice units (r.l.u.) below the ordering transition temperature to 0.3 r.l.u. at 300 K. This high-temperature behavior also shows that “214”-type cupratesmore » can host CDW correlations at a similar wave vector to previously reported CDW correlations in non-214-type cuprates such as YBa 2Cu 3O 6+δ. This indicates that cuprate CDWs may arise from the same underlying instability despite their apparently different low-temperature ordering wave vectors.« less

Incommensurate Phonon Anomaly and the Nature of Charge Density Waves in Cuprates

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

Miao, H.; Ishikawa, D.; Heid, R.

While charge density wave (CDW) instabilities are ubiquitous to superconducting cuprates, the different ordering wave vectors in various cuprate families have hampered a unified description of the CDW formation mechanism. Here, we investigate the temperature dependence of the low-energy phonons in the canonical CDW-ordered cuprate La 1.875Ba 0.125CuO 4. We discover that the phonon softening wave vector associated with CDW correlations becomes temperature dependent in the high-temperature precursor phase and changes from a wave vector of 0.238 reciprocal lattice units (r.l.u.) below the ordering transition temperature to 0.3 r.l.u. at 300 K. This high-temperature behavior also shows that “214”-type cupratesmore » can host CDW correlations at a similar wave vector to previously reported CDW correlations in non-214-type cuprates such as YBa 2Cu 3O 6+δ. This indicates that cuprate CDWs may arise from the same underlying instability despite their apparently different low-temperature ordering wave vectors.« less

Design, fabrication and calibration of alpha particle densitometers for measuring planetary atmospheric density

NASA Technical Reports Server (NTRS)

Sellers, B.; Hunerwadel, J. L.; Hanser, F. A.

1972-01-01

An alpha particle densitometer was developed for possible application to measurement of the atmospheric density-altitude profile on Martian entry. The device uses an Am-241 radioactive-foil source, which emits a distributed energy spectrum, located about 25 to 75 cm from a semiconductor detector. System response - defined as the number of alphas per second reaching the detector with energy above a fixed threshold - is given for Ar and CO2. The altitude profile of density measurement accuracy is given for a pure CO2 atmosphere with 5 mb surface pressure. The entire unit, including dc-dc converters, requires less than 350 milliwatts of power from +28 volts, weighs about 0.85 lb and occupies less than 15 cubic inches volume.

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Survival of charged ρ condensation at high temperature and density

NASA Astrophysics Data System (ADS)

Liu, Hao; Yu, Lang; Huang, Mei

2016-02-01

The charged vector ρ mesons in the presence of external magnetic fields at finite temperature T and chemical potential μ have been investigated in the framework of the Nambu-Jona-Lasinio model. We compute the masses of charged ρ mesons numerically as a function of the magnetic field for different values of temperature and chemical potential. The self-energy of the ρ meson contains the quark-loop contribution, i.e. the leading order contribution in 1/Nc expansion. The charged ρ meson mass decreases with the magnetic field and drops to zero at a critical magnetic field eBc, which indicates that the charged vector meson condensation, i.e. the electromagnetic superconductor can be induced above the critical magnetic field. Surprisingly, it is found that the charged ρ condensation can even survive at high temperature and density. At zero temperature, the critical magnetic field just increases slightly with the chemical potential, which indicates that charged ρ condensation might occur inside compact stars. At zero density, in the temperature range 0.2-0.5 GeV, the critical magnetic field for charged ρ condensation is in the range of 0.2-0.6 GeV2, which indicates that a high temperature electromagnetic superconductor might be created at LHC. Supported by the NSFC (11275213, 11261130311) (CRC 110 by DFG and NSFC), CAS Key Project (KJCX2-EW-N01), and Youth Innovation Promotion Association of CAS. L.Yu is Partially Supported by China Postdoctoral Science Foundation (2014M550841)

Enhanced charge density wave order in La2-xSrxCuO4 at high magnetic field.

NASA Astrophysics Data System (ADS)

He, Wei; Wen, Jiajia; Jang, Hoyoung; Nojiri, Hiroyuki; Matsuzawa, Satoshi; Song, Sanghoon; Chollet, Matthieu; Zhu, Diling; Fujita, Masaki; Rotundu, Costel R.; Sheckelton, John P.; Jiang, Mingde; Kao, Chi-Chang; Lee, Jun-Sik; Lee, Young S.

There has been much recent interest in the charge density wave (CDW) order in the cuprate superconductors. An intriguing form of the density wave occurs in the La2CuO4-based family where both the charge and spin form ``stripes'' near 1/8 doping. Charge order has been reported in La2-xSrxCuO4 (LSCO) in zero magnetic field near 1/8 doping that was enhanced in moderate DC fields (up to 10 T). In this talk, I will discuss our recent experiment which combines a pulsed magnet with the x-rays from a free electron laser to characterize the CDW in LSCO with x =0.115 in fields up to 24 Tesla. In contrast to the YBCO family, which shows field-induced 3D CDW order, the field-enhanced CDW order in LSCO remains two-dimensional up to 24 T. Further results regarding the field-dependence and zero-field behavior of the CDW will be discussed. Our study provides important information on the interplay between CDW order and high-Tc superconductivity. This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under contract DE-AC02-76SF00515.

Tailoring charge density and hydrogen bonding of imidazolium copolymers for efficient gene delivery.

PubMed

Allen, Michael H; Green, Matthew D; Getaneh, Hiwote K; Miller, Kevin M; Long, Timothy E

2011-06-13

Conventional free radical polymerization with subsequent postpolymerization modification afforded imidazolium copolymers with controlled charge density and side chain hydroxyl number. Novel imidazolium-containing copolymers where each permanent cation contained one or two adjacent hydroxyls allowed precise structure-transfection efficiency studies. The degree of polymerization was identical for all copolymers to eliminate the influence of molecular weight on transfection efficiency. DNA binding, cytotoxicity, and in vitro gene transfection in African green monkey COS-7 cells revealed structure-property-transfection relationships for the copolymers. DNA gel shift assays indicated that higher charge densities and hydroxyl concentrations increased DNA binding. As the charge density of the copolymers increased, toxicity of the copolymers also increased; however, as hydroxyl concentration increased, cytotoxicity remained constant. Changing both charge density and hydroxyl levels in a systematic fashion revealed a dramatic influence on transfection efficiency. Dynamic light scattering of the polyplexes, which were composed of copolymer concentrations required for the highest luciferase expression, showed an intermediate DNA-copolymer binding affinity. Our studies supported the conclusion that cationic copolymer binding affinity significantly impacts overall transfection efficiency of DNA delivery vehicles, and the incorporation of hydroxyl sites offers a less toxic and effective alternative to more conventional highly charged copolymers.

Distribution of electron density in charged Li@C60 complexes

NASA Astrophysics Data System (ADS)

Sadlej-Sosnowska, Nina; Mazurek, Aleksander P.

2013-08-01

The Letter is an expanded commentary to the paper 'Fullerene as an electron buffer: charge transfer in Li@C60', by Pavanello and co-authors [8]. We calculated the electron density distribution in the space inside and outside the fullerene cage in Li@C60 complexes differing in total charge, based on Gauss's law. It allowed us to determine the charges contained inside surfaces isomorphic with the fullerene cage and contracted or enlarged with respect to the latter. For every complex, a surface was found in the vicinity of the central Li atom such that the charge enclosed within it was equal to +1.

Effect of surface charge of immortalized mouse cerebral endothelial cell monolayer on transport of charged solutes.

PubMed

Yuan, Wei; Li, Guanglei; Gil, Eun Seok; Lowe, Tao Lu; Fu, Bingmei M

2010-04-01

Charge carried by the surface glycocalyx layer (SGL) of the cerebral endothelium has been shown to significantly modulate the permeability of the blood-brain barrier (BBB) to charged solutes in vivo. The cultured monolayer of bEnd3, an immortalized mouse cerebral endothelial cell line, is becoming a popular in vitro BBB model due to its easy growth and maintenance of many BBB characteristics over repeated passages. To test whether the SGL of bEnd3 monolayer carries similar charge as that in the intact BBB and quantify this charge, which can be characterized by the SGL thickness (L(f)) and charge density (C(mf)), we measured the solute permeability of bEnd3 monolayer to neutral solutes and to solutes with similar size but opposite charges: negatively charged alpha-lactalbumin (-11) and positively charged ribonuclease (+3). Combining the measured permeability data with a transport model across the cell monolayer, we predicted the L(f) and the C(mf) of bEnd3 monolayer, which is approximately 160 nm and approximately 25 mEq/L, respectively. We also investigated whether orosomucoid, a plasma glycoprotein modulating the charge of the intact BBB, alters the charge of bEnd3 monolayer. We found that 1 mg/mL orosomucoid would increase SGL charge density of bEnd3 monolayer to approximately 2-fold of its control value.

Involvement of reversible binding to alpha 2u-globulin in 1,4-dichlorobenzene-induced nephrotoxicity.

PubMed

Charbonneau, M; Strasser, J; Lock, E A; Turner, M J; Swenberg, J A

1989-06-01

Similarly to unleaded gasoline, 1,4-dichlorobenzene (1,4-DCB) administered for 2 years caused a dose-related increase in the incidence of renal tumors in male but not in female rats or in either sex of mice. Unleaded gasoline and 2,2,4-trimethylpentane (TMP), a component of unleaded gasoline, increased protein droplet formation and cell proliferation in male but not in female rat kidneys. These protein droplets contained, alpha 2u-globulin, a male rat-specific low-molecular-weight protein and 2,4,4-trimethyl-2-pentanol, a metabolite of TMP that was reversibly bound to this protein. Studies were undertaken to determine if 1,4-DCB produced similar effects; 1,2-DCB was used for comparison since it did not produce renal carcinogenesis in male rats. Gel filtration chromatography of a 116,000g supernatant prepared from kidneys of 1,4-[14C]DCB-treated rats showed that radiolabel coeluted with alpha 2u-globulin as one sharp peak as opposed to a multipeak pattern observed for 1,2-[14C]DCB; the maximal quantity of radiolabel for 1,4-DCB was twice that for 1,2-DCB. Equilibrium dialysis of kidney cytosol in the presence or absence of sodium dodecyl sulfate demonstrated that the radiolabel was reversibly bound to alpha 2u-globulin; the amount for 1,4-[14C]DCB-treated rats was almost twice as much as that for 1,2-[14C]DCB-treated rats. 1,2-DCB was also shown to be covalently bound to renal alpha 2u-globulin, and covalently bound to liver and plasma high-molecular-weight proteins. 1,4-DCB and, to a minor extent, 2,5-dichlorophenol, the major metabolite of 1,4-DCB, were reversibly bound to renal alpha 2u-globulin from 1,4-DCB-treated rats. 1,4-DCB increased protein droplet formation in male but not in female rat kidneys, whereas equimolar doses of 1,2-DCB showed no effect in either sex. Renal cell proliferation, measured by [3H]thymidine incorporation into renal DNA, was increased after 1,4-DCB but not after 1,2-DCB treatment. Nephrotoxicity and biochemical alterations induced by

High density dispersion fuel

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

Hofman, G.L.

1996-09-01

A fuel development campaign that results in an aluminum plate-type fuel of unlimited LEU burnup capability with an uranium loading of 9 grams per cm{sup 3} of meat should be considered an unqualified success. The current worldwide approved and accepted highest loading is 4.8 g cm{sup {minus}3} with U{sub 3}Si{sub 2} as fuel. High-density uranium compounds offer no real density advantage over U{sub 3}Si{sub 2} and have less desirable fabrication and performance characteristics as well. Of the higher-density compounds, U{sub 3}Si has approximately a 30% higher uranium density but the density of the U{sub 6}X compounds would yield the factormore » 1.5 needed to achieve 9 g cm{sup {minus}3} uranium loading. Unfortunately, irradiation tests proved these peritectic compounds have poor swelling behavior. It is for this reason that the authors are turning to uranium alloys. The reason pure uranium was not seriously considered as a dispersion fuel is mainly due to its high rate of growth and swelling at low temperatures. This problem was solved at least for relatively low burnup application in non-dispersion fuel elements with small additions of Si, Fe, and Al. This so called adjusted uranium has nearly the same density as pure {alpha}-uranium and it seems prudent to reconsider this alloy as a dispersant. Further modifications of uranium metal to achieve higher burnup swelling stability involve stabilization of the cubic {gamma} phase at low temperatures where normally {alpha} phase exists. Several low neutron capture cross section elements such as Zr, Nb, Ti and Mo accomplish this in various degrees. The challenge is to produce a suitable form of fuel powder and develop a plate fabrication procedure, as well as obtain high burnup capability through irradiation testing.« less

Determination of the surface charge density and temperature dependence of purple membrane by electric force microscopy.

PubMed

Du, Huiwen; Li, Denghua; Wang, Yibing; Wang, Chenxuan; Zhang, Dongdong; Yang, Yan-lian; Wang, Chen

2013-08-29

We report here the measurement of the temperature-dependent surface charge density of purple membrane (PM) by using electrostatic force microscopy (EFM). The surface charge density was measured to be 3.4 × 10(5) e/cm(2) at room temperature and reaches the minimum at around 52 °C. The initial decrease of the surface charge density could be attributed to the reduced dipole alignment because of the thermally induced protein mobility in PM. The increase of charge density at higher temperature could be ascribed to the weakened interaction between proteins and the lipids, which leads to the exposure of the charged amino acids. This work could be a benefit to the direct assessment of the structural stability and electric properties of biological membranes at the nanoscale.

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

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

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

DOE PAGES

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Current-voltage characteristics influenced by the nanochannel diameter and surface charge density in a fluidic field-effect-transistor.

PubMed

Singh, Kunwar Pal; Guo, Chunlei

2017-06-21

The nanochannel diameter and surface charge density have a significant impact on current-voltage characteristics in a nanofluidic transistor. We have simulated the effect of the channel diameter and surface charge density on current-voltage characteristics of a fluidic nanochannel with positive surface charge on its walls and a gate electrode on its surface. Anion depletion/enrichment leads to a decrease/increase in ion current with gate potential. The ion current tends to increase linearly with gate potential for narrow channels at high surface charge densities and narrow channels are more effective to control the ion current at high surface charge densities. The current-voltage characteristics are highly nonlinear for wide channels at low surface charge densities and they show different regions of current change with gate potential. The ion current decreases with gate potential after attaining a peak value for wide channels at low values of surface charge densities. At low surface charge densities, the ion current can be controlled by a narrow range of gate potentials for wide channels. The current change with source drain voltage shows ohmic, limiting and overlimiting regions.

Urokinase plasminogen activator mRNA is induced by IL-1alpha and TNF-alpha in in vitro acantholysis.

PubMed

Feliciani, Claudio; Toto, Paola; Wang, Binghe; Sauder, Daniel N; Amerio, Pierluigi; Tulli, Antonio

2003-08-01

The role of urokinase type plasminogen activator (uPA) has been well documented in the pathogenesis of pemphigus vulgaris (PV). Activation of plasminogen into active serine protease plasmin initiates extracellular proteolysis leading to acantholysis but the mechanisms underlying this process are not clearly understood. We have previously shown that keratinocyte derived cytokines IL-1alpha and TNF-alpha are involved in PV-induced acantholysis. In the present study we sought to examine whether keratinocyte-derived IL-1alpha and TNF-alpha are correlated with uPA induction in keratinocytes during acantholysis. Normal human keratinocytes were incubated with diluted PV serum. mRNAs for IL-1alpha, TNF-alpha and uPA were examined with RT-PCR at various time points and acantholysis was measured. IL-1alpha, TNF-alpha and uPA mRNAs were all induced in keratinocytes following PV serum stimulation; IL-1alpha/TNF-alpha mRNAs' expression was earlier than the expression of uPA mRNA. To further examine the role of IL-1alpha, TNF-alpha and uPA in acantholysis, we performed antibody blocking studies. Anti-IL-1alpha, anti-TNF-alpha and anti-uPA antibodies suppressed acantholysis by 76%, 80% and 90%, respectively. In addition, anti-IL-1alpha and anti-TNF-alpha antibodies inhibited uPA mRNA induction, whereas anti-uPA antibodies did not alter IL-1alpha/TNF-alpha mRNAs' expression. Our results confirm the role of uPA in acantholysis and suggest an involvement of IL-1alpha/TNF-alpha in uPA induction.

Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

PubMed

Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

2013-04-23

Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

Density functional study of H2O molecule adsorption on α-U(001) surface.

PubMed

Huang, Shanqisong; Zeng, Xiu-Lin; Zhao, Feng-Qi; Ju, Xuehai

2016-04-01

Periodic density functional theory (DFT) calculations were performed to investigate the adsorption of H2O on U(001) surface. The metallic nature of uranium atom and different adsorption sites of U(001) surface play key roles in the H2O molecular dissociate reaction. The long-bridge site is the most favorable site of H2O-U(001) adsorption configuration. The triangle-center site of the H atom is the most favorable site of HOH-U(001) adsorption configuration. The interaction between H2O and U surface is more evident on the first layer than that on any other two sub-layers. The dissociation energy of one hydrogen atom from H2O is -1.994 to -2.215 eV on U(001) surface, while the dissociating energy decreases to -3.351 to -3.394 eV with two hydrogen atoms dissociating from H2O. These phenomena also indicate that the Oads can promote the dehydrogenation of H2O. A significant charge transfer from the first layer of the uranium surface to the H and O atoms is also found to occur, making the bonding partly ionic.

An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles

PubMed Central

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station’s density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric

An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

PubMed

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station's density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric

Correlations in the three-dimensional Lyman-alpha forest contaminated by high column density absorbers

NASA Astrophysics Data System (ADS)

Rogers, Keir K.; Bird, Simeon; Peiris, Hiranya V.; Pontzen, Andrew; Font-Ribera, Andreu; Leistedt, Boris

2018-05-01

Correlations measured in three dimensions in the Lyman-alpha forest are contaminated by the presence of the damping wings of high column density (HCD) absorbing systems of neutral hydrogen (H I; having column densities N(H I) > 1.6 × 10^{17} atoms cm^{-2}), which extend significantly beyond the redshift-space location of the absorber. We measure this effect as a function of the column density of the HCD absorbers and redshift by measuring three-dimensional (3D) flux power spectra in cosmological hydrodynamical simulations from the Illustris project. Survey pipelines exclude regions containing the largest damping wings. We find that, even after this procedure, there is a scale-dependent correction to the 3D Lyman-alpha forest flux power spectrum from residual contamination. We model this residual using a simple physical model of the HCD absorbers as linearly biased tracers of the matter density distribution, convolved with their Voigt profiles and integrated over the column density distribution function. We recommend the use of this model over existing models used in data analysis, which approximate the damping wings as top-hats and so miss shape information in the extended wings. The simple `linear Voigt model' is statistically consistent with our simulation results for a mock residual contamination up to small scales (|k| < 1 h Mpc^{-1}). It does not account for the effect of the highest column density absorbers on the smallest scales (e.g. |k| > 0.4 h Mpc^{-1} for small damped Lyman-alpha absorbers; HCD absorbers with N(H I) ˜ 10^{21} atoms cm^{-2}). However, these systems are in any case preferentially removed from survey data. Our model is appropriate for an accurate analysis of the baryon acoustic oscillations feature. It is additionally essential for reconstructing the full shape of the 3D flux power spectrum.

Emergence of charge density waves and a pseudogap in single-layer TiTe2.

PubMed

Chen, P; Pai, Woei Wu; Chan, Y-H; Takayama, A; Xu, C-Z; Karn, A; Hasegawa, S; Chou, M Y; Mo, S-K; Fedorov, A-V; Chiang, T-C

2017-09-11

Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here we report a study of TiTe 2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe 2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermi level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe 2 , despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.Due to reduced dimensionality, the properties of 2D materials are often different from their 3D counterparts. Here, the authors identify the emergence of a unique charge density wave (CDW) order in monolayer TiTe 2 that challenges the current understanding of CDW formation.

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

Modulating the fixed charge density in silicon nitride films while monitoring the surface recombination velocity by photoluminescence imaging

NASA Astrophysics Data System (ADS)

Bazilchuk, Molly; Haug, Halvard; Marstein, Erik Stensrud

2015-04-01

Several important semiconductor devices such as solar cells and photodetectors may be fabricated based on surface inversion layer junctions induced by fixed charge in a dielectric layer. Inversion layer junctions can easily be fabricated by depositing layers with a high density of fixed charge on a semiconducting substrate. Increasing the fixed charge improves such devices; for instance, the efficiency of a solar cell can be substantially increased by reducing the surface recombination velocity, which is a function of the fixed charge density. Methods for increasing the charge density are therefore of interest. In this work, the fixed charge density in silicon nitride layers deposited by plasma enhanced chemical vapor deposition is increased to very high values above 1 × 1013 cm-2 after the application of an external voltage to a gate electrode. The effect of the fixed charge density on the surface recombination velocity was experimentally observed using the combination of capacitance-voltage characterization and photoluminescence imaging, showing a significant reduction in the surface recombination velocity for increasing charge density. The surface recombination velocity vs. charge density data was analyzed using a numerical device model, which indicated the presence of a sub-surface damage region formed during deposition of the layers. Finally, we have demonstrated that the aluminum electrodes used for charge injection may be chemically removed in phosphoric acid without loss of the underlying charge. The injected charge was shown to be stable for a prolonged time period, leading us to propose charge injection in silicon nitride films by application of soaking voltage as a viable method for fabricating inversion layer devices.

Emergence of charge density waves and a pseudogap in single-layer TiTe 2

DOE PAGES

Chen, P.; Pai, Woei Wu; Chan, Y. -H.; ...

2017-09-11

Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here in this paper we report a study of TiTe 2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe 2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermimore » level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe 2 , despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.« less

Single-crystal study of the charge density wave metal LuNiC2

NASA Astrophysics Data System (ADS)

Steiner, S.; Michor, H.; Sologub, O.; Hinterleitner, B.; Höfenstock, F.; Waas, M.; Bauer, E.; Stöger, B.; Babizhetskyy, V.; Levytskyy, V.; Kotur, B.

2018-05-01

We report on single-crystal growth, single-crystal x-ray diffraction, physical properties, and density functional theory (DFT) electronic structure as well as Fermi surface calculations for two ternary carbides, LuCoC2 and LuNiC2. Electrical resistivity measurements reveal for LuNiC2 a charge density wave (CDW) transition at TCDW≃450 K and, for T >TCDW , a significant anisotropy of the electrical resistivity, which is lowest along the orthorhombic a axis. The analysis of x-ray superstructure reflections suggest a commensurate CDW state with a Peierls-type distortion of the Ni atom periodicity along the orthorhombic a axis. DFT calculations based on the CDW modulated monoclinic structure model of LuNiC2 as compared to results of the orthorhombic parent type reveal the formation of a partial CDW gap at the Fermi level which reduces the electronic density of states from N (EF)=1.03 states/eV f.u. without CDW to N (EF)=0.46 states/eV f.u. in the CDW state. The corresponding bare DFT Sommerfeld value of the latter, γDFTCDW=0.90 mJ/mol K2, reaches reasonable agreement with the experimental value γ =0.83 (5 ) mJ/mol K2 of LuNiC2. LuCoC2 displays a simple metallic behavior with neither CDW ordering nor superconductivity above 0.4 K. Its experimental Sommerfeld coefficient, γ =5.9 (1) mJ/mol K2, is in realistic correspondence with the calculated, bare Sommerfeld coefficient, γDFT=3.82 mJ/mol K2, of orthorhombic LuCoC2.

Methodology for extraction of space charge density profiles at nanoscale from Kelvin probe force microscopy measurements.

PubMed

Villeneuve-Faure, C; Boudou, L; Makasheva, K; Teyssedre, G

2017-12-15

To understand the physical phenomena occurring at metal/dielectric interfaces, determination of the charge density profile at nanoscale is crucial. To deal with this issue, charges were injected applying a DC voltage on lateral Al-electrodes embedded in a SiN x thin dielectric layer. The surface potential induced by the injected charges was probed by Kelvin probe force microscopy (KPFM). It was found that the KPFM frequency mode is a better adapted method to probe accurately the charge profile. To extract the charge density profile from the surface potential two numerical approaches based on the solution to Poisson's equation for electrostatics were investigated: the second derivative model method, already reported in the literature, and a new 2D method based on the finite element method (FEM). Results highlight that the FEM is more robust to noise or artifacts in the case of a non-flat initial surface potential. Moreover, according to theoretical study the FEM appears to be a good candidate for determining charge density in dielectric films with thicknesses in the range from 10 nm to 10 μm. By applying this method, the charge density profile was determined at nanoscale, highlighting that the charge cloud remains close to the interface.

Methodology for extraction of space charge density profiles at nanoscale from Kelvin probe force microscopy measurements

NASA Astrophysics Data System (ADS)

Villeneuve-Faure, C.; Boudou, L.; Makasheva, K.; Teyssedre, G.

2017-12-01

To understand the physical phenomena occurring at metal/dielectric interfaces, determination of the charge density profile at nanoscale is crucial. To deal with this issue, charges were injected applying a DC voltage on lateral Al-electrodes embedded in a SiN x thin dielectric layer. The surface potential induced by the injected charges was probed by Kelvin probe force microscopy (KPFM). It was found that the KPFM frequency mode is a better adapted method to probe accurately the charge profile. To extract the charge density profile from the surface potential two numerical approaches based on the solution to Poisson’s equation for electrostatics were investigated: the second derivative model method, already reported in the literature, and a new 2D method based on the finite element method (FEM). Results highlight that the FEM is more robust to noise or artifacts in the case of a non-flat initial surface potential. Moreover, according to theoretical study the FEM appears to be a good candidate for determining charge density in dielectric films with thicknesses in the range from 10 nm to 10 μm. By applying this method, the charge density profile was determined at nanoscale, highlighting that the charge cloud remains close to the interface.

Determination of gas phase protein ion densities via ion mobility analysis with charge reduction.

PubMed

Maisser, Anne; Premnath, Vinay; Ghosh, Abhimanyu; Nguyen, Tuan Anh; Attoui, Michel; Hogan, Christopher J

2011-12-28

We use a charge reduction electrospray (ESI) source and subsequent ion mobility analysis with a differential mobility analyzer (DMA, with detection via both a Faraday cage electrometer and a condensation particle counter) to infer the densities of single and multiprotein ions of cytochrome C, lysozyme, myoglobin, ovalbumin, and bovine serum albumin produced from non-denaturing (20 mM aqueous ammonium acetate) and denaturing (1 : 49.5 : 49.5, formic acid : methanol : water) ESI. Charge reduction is achieved through use of a Po-210 radioactive source, which generates roughly equal concentrations of positive and negative ions. Ions produced by the source collide with and reduce the charge on ESI generated drops, preventing Coulombic fissions, and unlike typical protein ESI, leading to gas-phase protein ions with +1 to +3 excess charges. Therefore, charge reduction serves to effectively mitigate any role that Coulombic stretching may play on the structure of the gas phase ions. Density inference is made via determination of the mobility diameter, and correspondingly the spherical equivalent protein volume. Through this approach it is found that for both non-denaturing and denaturing ESI-generated ions, gas-phase protein ions are relatively compact, with average densities of 0.97 g cm(-3) and 0.86 g cm(-3), respectively. Ions from non-denaturing ESI are found to be slightly more compact than predicted from the protein crystal structures, suggesting that low charge state protein ions in the gas phase are slightly denser than their solution conformations. While a slight difference is detected between the ions produced with non-denaturing and denaturing ESI, the denatured ions are found to be much more dense than those examined previously by drift tube mobility analysis, in which charge reduction was not employed. This indicates that Coulombic stretching is typically what leads to non-compact ions in the gas-phase, and suggests that for gas phase

On the dependence of charge density on surface curvature of an isolated conductor

NASA Astrophysics Data System (ADS)

Bhattacharya, Kolahal

2016-03-01

A study of the relation between the electrostatic charge density at a point on a conducting surface and the curvature of the surface (at that point) is presented. Two major papers in the scientific literature on this topic are reviewed and the apparent discrepancy between them is resolved. Hence, a step is taken towards obtaining a general analytic formula for relating the charge density with surface curvature of conductors. The merit of this formula and its limitations are discussed.

Measuring the charge density of a tapered optical fiber using trapped microparticles.

PubMed

Kamitani, Kazuhiko; Muranaka, Takuya; Takashima, Hideaki; Fujiwara, Masazumi; Tanaka, Utako; Takeuchi, Shigeki; Urabe, Shinji

2016-03-07

We report the measurements of charge density of tapered optical fibers using charged particles confined in a linear Paul trap at ambient pressure. A tapered optical fiber is placed across the trap axis at a right angle, and polystyrene microparticles are trapped along the trap axis. The distance between the equilibrium position of a positively charged particle and the tapered fiber is used to estimate the amount of charge per unit length of the fiber without knowing the amount of charge of the trapped particle. The charge per unit length of a tapered fiber with a diameter of 1.6 μm was measured to be 2-1+3×10 -11 C/m.

Density effects on the electronic contribution to hydrogen Lyman alpha Stark profiles

NASA Astrophysics Data System (ADS)

Motapon, O.

1998-01-01

The quantum unified theory of Stark broadening (Tran Minh et al. 1975, Feautrier et al. 1976) is used to study the density effects on the electronic contribution to the hydrogen Lyman alpha lineshape. The contribution of the first angular momenta to the total profile is obtained by an extrapolation method, and the results agree with other approaches. The comparison made with Vidal et al. (1973) shows a good agreement; and the electronic profile is found to be linear in density for | Delta lambda right | greater than 8 Angstroms for densities below 10(17) cm(-3) , while the density dependence becomes more complex for | Delta lambda right | less than 8 Angstroms. The wing profiles are calculated at various temperatures scaling from 2500 to 40000K and a polynomial fit of these profiles is given.

Optical properties of two-dimensional charge density wave materials

NASA Astrophysics Data System (ADS)

Sayers, Charles; Karbassi, Sara; Friedemann, Sven; da Como, Enrico

Titanium diselenide (TiSe2) is a member of the layered transition metal dichalcogenide (TMD) materials. It exhibits unusual chiral charge ordering below 190 K after undergoing an initial phase transition to a commensurate (2 x 2 x 2) charge density wave (CDW) at 200 K which is enhanced further in the monolayer. Recently, the first evidence of chirality in a CDW system was discovered in this material by scanning tunneling microscopy and time-resolved reflectivity experiments, where separate left and right handed charge-ordered domains were found to exist within a single sample. We have prepared single crystals of 1T-TiSe2 using iodine vapour transport, and confirmed their quality by x-ray analysis and charge transport measurements. Using a combination of polarised optical spectroscopy techniques in the mid to far infrared (4 to 700 meV photon energy), we have measured an anisotropy relating to the CDW gap. We discuss the results on the basis of chiral domains with different handedness and the nature of the CDW transition.

Semiconducting lithium indium diselenide: Charge-carrier properties and the impacts of high flux thermal neutron irradiation

NASA Astrophysics Data System (ADS)

Hamm, Daniel S.; Rust, Mikah; Herrera, Elan H.; Matei, Liviu; Buliga, Vladimir; Groza, Michael; Burger, Arnold; Stowe, Ashley; Preston, Jeff; Lukosi, Eric D.

2018-06-01

This paper reports on the charge carrier properties of several lithium indium diselenide (LISe) semiconductors. It was found that the charge collection efficiency of LISe was improved after high flux thermal neutron irradiation including the presence of a typically unobservable alpha peak from hole-only collection. Charge carrier trap energies of the irradiated sample were measured using photo-induced current transient spectroscopy. Compared to previous studies of this material, no significant differences in trap energies were observed. Through trap-filled limited voltage measurements, neutron irradiation was found to increase the density of trap states within the bulk of the semiconductor, which created a polarization effect under alpha exposure but not neutron exposure. Further, the charge collection efficiency of the irradiated sample was higher (14-15 fC) than that of alpha particles (3-5 fC), indicating that an increase in hole signal contribution resulted from the neutron irradiation. Finally, it was observed that significant charge loss takes place near the point of generation, producing a significant scintillation response and artificially inflating the W-value of all semiconducting LISe crystals.

Calculation of effective atomic number and electron density of essential biomolecules for electron, proton, alpha particle and multi-energetic photon interactions

NASA Astrophysics Data System (ADS)

Kurudirek, Murat; Onaran, Tayfur

2015-07-01

Effective atomic numbers (Zeff) and electron densities (Ne) of some essential biomolecules have been calculated for total electron interaction, total proton interaction and total alpha particle interaction using an interpolation method in the energy region 10 keV-1 GeV. Also, the spectrum weighted Zeff for multi-energetic photons has been calculated using Auto-Zeff program. Biomolecules consist of fatty acids, amino acids, carbohydrates and basic nucleotides of DNA and RNA. Variations of Zeff and Ne with kinetic energy of ionizing charged particles and effective photon energies of heterogeneous sources have been studied for the given materials. Significant variations in Zeff and Ne have been observed through the entire energy region for electron, proton and alpha particle interactions. Non-uniform variation has been observed for protons and alpha particles in low and intermediate energy regions, respectively. The maximum values of Zeff have found to be in higher energies for total electron interaction whereas maximum values have found to be in relatively low energies for total proton and total alpha particle interactions. When it comes to the multi-energetic photon sources, it has to be noted that the highest Zeff values were found at low energy region where photoelectric absorption is the pre-dominant interaction process. The lowest values of Zeff have been shown in biomolecules such as stearic acid, leucine, mannitol and thymine, which have highest H content in their groups. Variation in Ne seems to be more or less the same with the variation in Zeff for the given materials as expected.

Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.

PubMed

Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero

2017-08-01

The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.

Higgs-mode radiance and charge-density-wave order in 2 H -NbSe2

NASA Astrophysics Data System (ADS)

Grasset, Romain; Cea, Tommaso; Gallais, Yann; Cazayous, Maximilien; Sacuto, Alain; Cario, Laurent; Benfatto, Lara; Méasson, Marie-Aude

2018-03-01

Despite being usually considered two competing phenomena, charge-density wave and superconductivity coexist in few systems, the most emblematic one being the transition-metal dichalcogenide 2 H -NbSe2 . This unusual condition is responsible for specific Raman signatures across the two phase transitions in this compound. While the appearance of a soft phonon mode is a well-established fingerprint of the charge-density-wave order, the nature of the sharp subgap mode emerging below the superconducting temperature is still under debate. In this work we use external pressure as a knob to unveil the delicate interplay between the two orders, and consequently the nature of the superconducting mode. Thanks to an advanced extreme-conditions Raman technique, we are able to follow the pressure evolution and the simultaneous collapse of the two intertwined charge-density-wave and superconducting modes. The comparison with microscopic calculations in a model system supports the Higgs-type nature of the superconducting mode and suggests that charge-density wave and superconductivity in 2 H -NbSe2 involve mutual electronic degrees of freedom. These findings fill the knowledge gap on the electronic mechanisms at play in transition-metal dichalcogenides, a crucial step to fully exploit their properties in few-layer systems optimized for device applications.

Pair-density waves, charge-density waves, and vortices in high-Tc cuprates

NASA Astrophysics Data System (ADS)

Dai, Zhehao; Zhang, Ya-Hui; Senthil, T.; Lee, Patrick A.

2018-05-01

A recent scanning tunneling microscopy (STM) experiment reports the observation of a charge-density wave (CDW) with a period of approximately 8a in the halo region surrounding the vortex core, in striking contrast to the approximately 4a period CDWs that are commonly observed in the cuprates. Inspired by this work, we study a model where a bidirectional pair-density wave (PDW) with period 8 is at play. This further divides into two classes: (1) where the PDW is a competing state of the d -wave superconductor and can exist only near the vortex core where the d -wave order is suppressed and (2) where the PDW is the primary order, the so-called "mother state" that persists with strong phase fluctuations to high temperature and high magnetic field and lies behind the pseudogap phenomenology. We study the charge-density wave structures near the vortex core in these models. We emphasize the importance of the phase winding of the d -wave order parameter. The PDW can be pinned by the vortex core due to this winding and become static. Furthermore, the period-8 CDW inherits the properties of this winding, which gives rise to a special feature of the Fourier transform peak, namely, it is split in certain directions. There is also a line of zeros in the inverse Fourier transform of filtered data. We propose that these are key experimental signatures that can distinguish between the PDW-driven scenario from the more mundane option that the period-8 CDW is primary. We discuss the pro's and con's of the options considered above. Finally, we attempt to place the STM experiment in the broader context of pseudogap physics of underdoped cuprates and relate this observation to the unusual properties of x-ray scattering data on CDW carried out to very high magnetic field.

Experimental charge density analysis of a gallium(I) N-heterocyclic carbene analogue.

PubMed

Overgaard, Jacob; Jones, Cameron; Dange, Deepak; Platts, James A

2011-09-05

The experimental electron density of the only known example of a four-membered Ga(I) N-heterocyclic carbene analogue has been determined by multipole modeling of 90 K X-ray diffraction data and compared to theoretical data. In order to obtain a satisfactory model, it is necessary to modify the radial dependency of the core electrons of Ga using two separate scaling parameters for s,p- and d-electrons. Evidence for significant lone-pair density on Ga is found in the electron density and derived properties despite the partial positive charge of this atom. Static deformation density and molecular electrostatic potential clearly show a directional lone pair on Ga, whereas the Laplacian of the total electron density does not; this feature is, however, present in the Laplacian of the valence-only density. The Ga center also acts as an acceptor in four intramolecular C-H···Ga contacts, whose nature is probed by density properties. Substantial covalent character is apparent in the Ga-N bonds, but no sign of donation from filled N p-orbitals to empty Ga p-orbitals is found, whereas π-delocalization over the organic ligand is evident. This study highlights the utility of experimental charge density analysis as a technique to investigate the unusual bonding and electronic characteristics of low oxidation state/low coordinate p-block complexes.

Experimental and Theoretical Electron Density Distribution of Alpha,Alpha-Trehalose Dihydrate

USDA-ARS?s Scientific Manuscript database

Alpha,alpha-rehalose is of interest because of its cryoprotective and antidessicant properties, and because it possesses various technical anomalies such as 13C NMR spectra that give misleading indications of intramolecular structural symmetry. It is a non-reducing disaccharide, with the glycosidic...

Crystallographic perturbations to valence charge density and hydrogen-surface interactions

NASA Astrophysics Data System (ADS)

Ciston, James W.

The subject of surfaces has been the epicenter of numerous studies in recent years, particularly with respect to applications in catalysis, thin films, and self-assembly of nanostructures where the surface-to-volume ratio is large. Understanding how the atomic structure of materials differs at surfaces where the atoms are far less constrained can yield fundamental insight into these interesting nanoscale phenomena. Quantum surface crystallography takes this one step further in an attempt to experimentally measure the structure of the electrons themselves, which is of greater importance than atomic positions in determining material properties. We report a procedure for obtaining a much better initial parameterization of the charge density than what is possible from a neutral atom model. This procedure involves the parameterization of a bulk charge density model in terms of simple variables such as bond lengths, which can then be transferred to the problem of interest, for instance a surface. Parameterization is accomplished through the fitting of Density Functional Theory calculations of a variety of crystal distortions to a bond-centered pseudoatom (BCPA) model. This parameterized model can then be applied to surfaces or for other problems where an initial higher-order model is needed without the addition of any extra fitted parameters. Through the use of the BCPA model, we report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (001) 2x1H surface. By properly accounting for the covalent bonding effects in the silicon structure, we were able to stably refine the positions of hydrogen atoms at this surface in three dimensions, which had never before been accomplished for any surface. In addition, we found experimentally an increased, slightly localized bond density of approximately 0.31 electrons between each Si atom pair at the surface. Both the atomic positions and the charge density were found to be in remarkably good

Indoor tanning facility density in eighty U.S. cities.

PubMed

Palmer, Richard C; Mayer, Joni A; Woodruff, Susan I; Eckhardt, Laura; Sallis, James F

2002-06-01

The purpose of this study was to examine the number of tanning facilities in select U.S. cities. The twenty most populated cities from each of 4 U.S. regions were selected for the sample. For each city, data on the number of tanning facilities, climate, and general demographic profile were collected. Data for state tanning facility legislation also were collected. A tanning facility density variable was created by dividing the city's number of facilities by its population size. The 80 cities had an average of 50 facilities each. Results of linear regression analysis indicated that higher density was significantly associated with colder climate, lower median income, and higher proportion of Whites. These data indicate that indoor tanning facilities are prevalent in the environments of U.S. urban-dwellers. Cities having the higher density profile may be logical targets for interventions promoting less or safer use of these facilities.

On the mechanism of charge transport in low density polyethylene

NASA Astrophysics Data System (ADS)

Upadhyay, Avnish K.; Reddy, C. C.

2017-08-01

Polyethylene based polymeric insulators, are being increasingly used in the power industry for their inherent advantages over conventional insulation materials. Specifically, modern power cables are almost made with these materials, replacing the mass-impregnated oil-paper cable technology. However, for ultra-high dc voltage applications, the use of these polymeric cables is hindered by ununderstood charge transport and accumulation. The conventional conduction mechanisms (Pool-Frenkel, Schottky, etc.) fail to track high-field charge transport in low density polyethylene, which is semi-crystalline in nature. Until now, attention was devoted mainly to the amorphous region of the material. In this paper, authors propose a novel mechanism for conduction in low density polyethylene, which could successfully track experimental results. As an implication, a novel, substantial relationship is established for electrical conductivity that could be effectively used for understanding conduction and breakdown in polyethylene, which is vital for successful development of ultra-high voltage dc cables.

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Adsorption of weak polyelectrolytes on charged nanoparticles. Impact of salt valency, pH, and nanoparticle charge density. Monte Carlo simulations.

PubMed

Carnal, Fabrice; Stoll, Serge

2011-10-27

Complex formation between a weak flexible polyelectrolyte chain and one positively charged nanoparticle in presence of explicit counterions and salt particles is investigated using Monte Carlo simulations. The influence of parameters such as the nanoparticle surface charge density, salt valency, and solution property such as the pH on the chain protonation/deprotonation process and monomer adsorption at the nanoparticle surface are systematically investigated. It is shown that the nanoparticle presence significantly modifies chain acid/base and polyelectrolyte conformational properties. The importance of the attractive electrostatic interactions between the chain and the nanoparticle clearly promotes the chain deprotonation leading, at high pH and nanoparticle charge density, to fully wrapped polyelectrolyte at the nanoparticle surface. When the nanoparticle bare charge is overcompensated by the polyelectrolyte charges, counterions and salt particles condense at the surface of the polyelectrolyte-nanoparticle complex to compensate for the excess of charges providing from the adsorbed polyelectrolyte chain. It is also shown that the complex formation is significantly affected by the salt valency. Indeed, with the presence of trivalent salt cations, competition is observed between the nanoparticle and the trivalent cations. As a result, the amount of adsorbed monomers is less important than in the monovalent and divalent case and chain conformations are different due to the collapse of polyelectrolyte segments around trivalent cations out of the nanoparticle adsorption layer.

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

PubMed

Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus

2007-10-25

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.

The role of charge and multiple faces of the CD8 alpha/alpha homodimer in binding to major histocompatibility complex class I molecules: support for a bivalent model.

PubMed

Giblin, P A; Leahy, D J; Mennone, J; Kavathas, P B

1994-03-01

The CD8 dimer interacts with the alpha 3 domain of major histocompatibility complex class I molecules through two immunoglobulin variable-like domains. In this study a crystal structure-informed mutational analysis has been performed to identify amino acids in the CD8 alpha/alpha homodimer that are likely to be involved in binding to class I. Several key residues are situated on the top face of the dimer within loops analogous to the complementarity-determining regions (CDRs) of immunoglobulin. In addition, other important amino acids are located in the A and B beta-strands on the sides of the dimer. The potential involvement of amino acids on both the top and the side faces of the molecule is consistent with a bivalent model for the interaction between a single CD8 alpha/alpha homodimer and two class I molecules and may have important implications for signal transduction in class I-expressing cells. This study also demonstrates a role for the positive surface potential of CD8 in class I binding and complements previous work demonstrating the importance of a negatively charged loop on the alpha 3 domain of class I for CD8 alpha/alpha-class I interaction. We propose a model whereby residues located on the CDR-like loops of the CD8 homodimer interact with the alpha 3 domain of MHC class I while amino acids on the side of the molecule containing the A and B beta-strands contact the alpha 2 domain of class I.

GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2

NASA Astrophysics Data System (ADS)

Lin, Zhixiong; Bachmann, Stephan J.; van Gunsteren, Wilfred F.

2015-03-01

Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 models may be used in biomolecular simulations of protein denaturation.

Role of Surface Charge Density in Nanoparticle-templated Assembly of Bromovirus Protein Cages

PubMed Central

Daniel, Marie-Christine; Tsvetkova, Irina B.; Quinkert, Zachary T.; Murali, Ayaluru; De, Mrinmoy; Rotello, Vincent M.; Kao, C. Cheng; Dragnea, Bogdan

2010-01-01

Self-assembling icosahedral protein cages have potencially useful physical and chemical characteristics for a variety of nanotechnology applications, ranging from therapeutic or diagnostic vectors to building blocks for hierarchical materials. For application-specific functional control of protein cage assemblies, a deeper understanding of the interaction between the protein cage and its payload is necessary. Protein-cage encapsulated nanoparticles, with their well-defined surface chemistry, allow for systematic control over key parameters of encapsulation such as the surface charge, hydrophobicity, and size. Independent control over these variables allows experimental testing of different assembly mechanism models. Previous studies done with Brome mosaic virus capsids and negatively-charged gold nanoparticles indicated that the result of the self-assembly process depends on the diameter of the particle. However, in these experiments, the surface-ligand density was maintained at saturation levels, while the total charge and the radius of curvature remained coupled variables, making the interpretation of the observed dependence on the core size difficult. The current work furnishes evidence of a critical surface charge density for assembly through an analysis aimed at decoupling the surface charge the core size. PMID:20575505

Density functional theory calculations of UO2 oxidation: evolution of UO(2+x), U4O(9-y), U3O7, and U3O8.

PubMed

Andersson, D A; Baldinozzi, G; Desgranges, L; Conradson, D R; Conradson, S D

2013-03-04

Formation of hyperstoichiometric uranium dioxide, UO2+x, derived from the fluorite structure was investigated by means of density functional theory (DFT) calculations. Oxidation was modeled by adding oxygen atoms to UO2 fluorite supercells. For each compound ab initio molecular dynamics simulations were performed to allow the ions to optimize their local geometry. A similar approach was used for studying the reduction of U3O8. In agreement with the experimental phase diagram we identify stable line compounds at the U4O9-y and U3O7 stoichiometries. Although the transition from fluorite to the layered U3O8 structure occurs at U3O7 (UO2.333) or U3O7.333 (UO2.444), our calculated low temperature phase diagram indicates that the fluorite derived compounds are favored up to UO2.5, that is, as long as the charge-compensation for adding oxygen atoms occurs via formation of U(5+) ions, after which the U3O8-y phase becomes more stable. The most stable fluorite UO2+x phases at low temperature (0 K) are based on ordering of split quad-interstitial oxygen clusters. Most existing crystallographic models of U4O9 and U3O7, however, apply the cuboctahedral cluster. To better understand these discrepancies, the new structural models are analyzed in terms of existing neutron diffraction data. DFT calculations were also performed on the experimental cuboctahedral based U4O9-y structure, which enable comparisons between the properties of this phase with the quad-interstitial ones in detail.

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

PubMed

Gaus, Michael; Cui, Qiang; Elstner, Marcus

2012-04-10

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.

SEMICONDUCTOR TECHNOLOGY: Influence of nitrogen dose on the charge density of nitrogen-implanted buried oxide in SOI wafers

NASA Astrophysics Data System (ADS)

Zhongshan, Zheng; Zhongli, Liu; Ning, Li; Guohua, Li; Enxia, Zhang

2010-02-01

To harden silicon-on-insulator (SOI) wafers fabricated using separation by implanted oxygen (SIMOX) to total-dose irradiation, the technique of nitrogen implantation into the buried oxide (BOX) layer of SIMOX wafers can be used. However, in this work, it has been found that all the nitrogen-implanted BOX layers reveal greater initial positive charge densities, which increased with increasing nitrogen implantation dose. Also, the results indicate that excessively large nitrogen implantation dose reduced the radiation tolerance of BOX for its high initial positive charge density. The bigger initial positive charge densities can be ascribed to the accumulation of implanted nitrogen near the Si-BOX interface after annealing. On the other hand, in our work, it has also been observed that, unlike nitrogen-implanted BOX, all the fluorine-implanted BOX layers show a negative charge density. To obtain the initial charge densities of the BOX layers, the tested samples were fabricated with a metal-BOX-silicon (MBS) structure based on SIMOX wafers for high-frequency capacitance-voltage (C-V) analysis.

QTAIM charge density study of natural cinnamic acids

NASA Astrophysics Data System (ADS)

González Moa, María J.; Mandado, Marcos; Mosquera, Ricardo A.

2006-06-01

B3LYP/6-311++G(2d,2p) 6d ionization potentials and O-H bond dissociation energies of natural cinnamic acids are consistent with an important antioxidant activity. The QTAIM analysis indicates that: (i) the benzene ring and the propenoic acid fragment of cinnamic acids behave as independent π systems; (ii) the ionization process consists in a loss of nearly 1 a.u. of π electron density by the atoms involved in HOMO accompanied by a reorganization of σ electron density that is mostly provided by the remaining atoms.

First fast-ion D-alpha (FIDA) measurements and simulations on C-2U

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

Bolte, N. G., E-mail: nbolte@TriAlphaEnergy.com; Gupta, D.; Onofri, M.

2016-11-15

The first measurements of fast-ion D-alpha (FIDA) radiation have been acquired on C-2U, Tri Alpha Energy’s advanced, beam-driven field-reversed configuration (FRC). These measurements are also forward modeled by FIDASIM. This is the first measurement and simulation of FIDA carried out on an FRC topology. FIDA measurements are made of Doppler-shifted Balmer-alpha light from neutralized fast ions using a bandpass filter and photomultiplier tube. One adjustable line-of-sight measured signals at eight locations and eight times during the FRC lifetime over 26 discharges. Filtered signals include only the highest energy ions (>6 keV) and share some salient features with the FIDASIM result.more » Highly Doppler-shifted beam radiation is also measured with a high-speed camera and is spatially well-correlated with FIDASIM.« less

Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in Cu x TiSe 2

DOE PAGES

Kogar, A.; de la Pena, G. A.; Lee, Sangjun; ...

2017-01-11

X-ray diffraction was employed to study the evolution of the charge density wave (CDW) in Cu xTiSe 2 as a function of copper intercalation in order to clarify the relationship between the CDW and superconductivity. In this paper, the results show a CDW incommensuration arising at an intercalation value coincident with the onset of superconductivity at around x = 0.055(5) . Additionally, it was found that the charge density wave persists to higher intercalant concentrations than previously assumed, demonstrating that the CDW does not terminate inside the superconducting dome. A charge density wave peak was observed in samples up tomore » x = 0.091(6) , the highest copper concentration examined in this study. Lastly, the phase diagram established in this work suggests that charge density wave incommensuration may play a role in the formation of the superconducting state.« less

Dental plaque microcosm response to bonding agents containing quaternary ammonium methacrylates with different chain lengths and charge densities

PubMed Central

Zhou, Han; Li, Fang; Weir, Michael D.; Xu, Hockin H.K.

2013-01-01

Objectives Antibacterial bonding agents are promising to combat bacteria and caries at tooth-restoration margins. The objectives of this study were to incorporate new quaternary ammonium methacrylates (QAMs) to bonding agent and determine the effects of alkyl chain length (CL) and quaternary amine charge density on dental plaque microcosm bacteria response for the first time. Methods Six QAMs were synthesized with CL = 3, 6, 9, 12, 16, 18. Each QAM was incorporated into Scotchbond Multi-purpose (SBMP). To determine the charge density effect, dimethylaminododecyl methacrylate (DMAHDM, CL = 16) was mixed into SBMP at mass fraction = 0%, 2.5%, 5%, 7.5%, 10%. Charge density was measured using a fluorescein dye method. Dental plaque microcosm using saliva from ten donors was tested. Bacteria were inoculated on resins. Early-attachment was tested at 4 hours. Biofilm colony-forming units (CFU) were measured at 2 days. Results Incorporating QAMs into SBMP reduced bacteria early-attachment. Microcosm biofilm CFU for CL = 16 was 4 log lower than SBMP control. Charge density of bonding agent increased with DMAHDM content. Bacteria early-attachment decreased with increasing charge density. Biofilm CFU at 10% DMAHDM was reduced by 4 log. The killing effect was similarly-strong against total microorganisms, total streptococci, and mutans streptococci. Conclusions Increasing alkyl chain length and charge density of bonding agent was shown for the first time to decrease microcosm bacteria attachment and reduce biofilm CFU by 4 orders of magnitude. Novel antibacterial resins with tailored chain length and charge density are promising for wide applications in bonding, cements, sealants and composites to inhibit biofilms and caries. PMID:23948394

Dental plaque microcosm response to bonding agents containing quaternary ammonium methacrylates with different chain lengths and charge densities.

PubMed

Zhou, Han; Li, Fang; Weir, Michael D; Xu, Hockin H K

2013-11-01

Antibacterial bonding agents are promising to combat bacteria and caries at tooth-restoration margins. The objectives of this study were to incorporate new quaternary ammonium methacrylates (QAMs) to bonding agent and determine the effects of alkyl chain length (CL) and quaternary amine charge density on dental plaque microcosm bacteria response for the first time. Six QAMs were synthesized with CL=3, 6, 9, 12, 16, 18. Each QAM was incorporated into Scotchbond multi-purpose (SBMP). To determine the charge density effect, dimethylaminododecyl methacrylate (DMAHDM, CL=16) was mixed into SBMP at mass fraction=0%, 2.5%, 5%, 7.5%, 10%. Charge density was measured using a fluorescein dye method. Dental plaque microcosm using saliva from ten donors was tested. Bacteria were inoculated on resins. Early-attachment was tested at 4h. Biofilm colony-forming units (CFU) were measured at 2 days. Incorporating QAMs into SBMP reduced bacteria early-attachment. Microcosm biofilm CFU for CL=16 was 4 log lower than SBMP control. Charge density of bonding agent increased with DMAHDM content. Bacteria early-attachment decreased with increasing charge density. Biofilm CFU at 10% DMAHDM was reduced by 4 log. The killing effect was similarly-strong against total microorganisms, total streptococci, and mutans streptococci. Increasing alkyl chain length and charge density of bonding agent was shown for the first time to decrease microcosm bacteria attachment and reduce biofilm CFU by 4 orders of magnitude. Novel antibacterial resins with tailored chain length and charge density are promising for wide applications in bonding, cements, sealants and composites to inhibit biofilms and caries. Copyright © 2013 Elsevier Ltd. All rights reserved.

Production of interferon-alpha in high cell density cultures of recombinant Escherichia coli and its single step purification from refolded inclusion body proteins.

PubMed

Babu, K R; Swaminathan, S; Marten, S; Khanna, N; Rinas, U

2000-06-01

Escherichia coli TG1 transformed with a temperature-regulated interferon-alpha expression vector was grown to high cell density in defined medium containing glucose as the sole carbon and energy source, utilizing a simple fed-batch process. Feeding was carried out to achieve an exponential increase in biomass at growth rates which minimized acetate production. Thermal induction of such high cell density cultures resulted in the production of approximately 4 g interferon-alpha/l culture broth. Interferon-alpha was produced exclusively in the form of insoluble inclusion bodies and was solubilized under denaturing conditions, refolded in the presence of arginine and purified to near homogeneity, utilizing single-step ion-exchange chromatography on Q-Sepharose. The yield of purified interferon-alpha was approximately 300 mg/l with respect to the original high cell density culture broth (overall yield of approximately 7.5% active interferon-alpha). The purified recombinant interferon-alpha was found by different criteria to be predominantly monomeric and possessed a specific bioactivity of approximately 2.5 x 10(8) IU/mg based on viral cytopathic assay.

Theory of hydrodynamic transport in fluctuating electronic charge density wave states

NASA Astrophysics Data System (ADS)

Delacrétaz, Luca V.; Goutéraux, Blaise; Hartnoll, Sean A.; Karlsson, Anna

2017-11-01

We describe the collective hydrodynamic motion of an incommensurate charge density wave state in a clean electronic system. Our description simultaneously incorporates the effects of both pinning due to weak disorder and also phase relaxation due to proliferating dislocations. We show that the interplay between these two phenomena has important consequences for charge and momentum transport. For instance, it can lead to metal-insulator transitions. We furthermore identify signatures of fluctuating density waves in frequency and spatially resolved conductivities. Phase disordering is well known to lead to a large viscosity. We derive a precise formula for the phase relaxation rate in terms of the viscosity in the dislocation cores. We thereby determine the viscosity of the superconducting state of BSCCO from the observed melting dynamics of Abrikosov lattices and show that the result is consistent with dissipation into Bogoliubov quasiparticles.

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment.

PubMed

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-10-20

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density.

Describing long-range charge-separation processes with subsystem density-functional theory

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

Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2014-04-28

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants inmore » Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.« less

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the

The role of surface charge density in cationic liposome-promoted dendritic cell maturation and vaccine-induced immune responses

NASA Astrophysics Data System (ADS)

Ma, Yifan; Zhuang, Yan; Xie, Xiaofang; Wang, Ce; Wang, Fei; Zhou, Dongmei; Zeng, Jianqiang; Cai, Lintao

2011-05-01

Cationic liposomes have emerged as a novel adjuvant and antigen delivery system to enhance vaccine efficacy. However, the role of surface charge density in cationic liposome-regulated immune responses has not yet been elucidated. In the present study, we prepared a series of DOTAP/DOPC cationic liposomes with different surface densities by incorporating varying amounts of DOPC (a neutral lipid) into DOTAP (a cationic lipid). The results showed that DOTAP/DOPC cationic liposome-regulated immune responses relied on the surface charge density, and might occur through ROS signaling. The liposomes with a relatively high charge density, such as DOTAP/DOPC 5 : 0 and 4 : 1 liposomes, potently enhanced dendritic cell maturation, ROS generaion, antigen uptake, as well as the production of OVA-specific IgG2a and IFN-γ. In contrast, low-charge liposomes, such as DOTAP/DOPC 1 : 4 liposome, failed to promote immune responses even at high concentrations, confirming that the immunoregulatory effect of cationic liposomes is mostly attributable to their surface charge density. Moreover, the DOTAP/DOPC 1 : 4 liposome suppressed anti-OVA antibody responses in vivo. Overall, maintaining an appropriate surface charge is crucial for optimizing the adjuvant effect of cationic liposomes and enhancing the efficacy of liposome-based vaccines.

Use of .sup.3 He.sup.30 + ICRF minority heating to simulate alpha particle heating

DOEpatents

Post, Jr., Douglass E.; Hwang, David Q.; Hovey, Jane

1986-04-22

Neutron activation due to high levels of neutron production in a first heated deuterium-tritium plasma is substantially reduced by using Ion Cyclotron Resonance Frequency (ICRF) heating of energetic .sup.3 He.sup.++ ions in a second deuterium-.sup.3 He.sup.++ plasma which exhibit an energy distribution and density similar to that of alpha particles in fusion reactor experiments to simulate fusion alpha particle heating in the first plasma. The majority of the fast .sup.3 He.sup.++ ions and their slowing down spectrum can be studied using either a modulated hydrogen beam source for producing excited states of He.sup.+ in combination with spectrometers or double charge exchange with a high energy neutral lithium beam and charged particle detectors at the plasma edge. The maintenance problems thus associated with neutron activation are substantially reduced permitting energetic alpha particle behavior to be studied in near term large fusion experiments.

d-Limonene-induced male rat-specific nephrotoxicity: Evaluation of the association between d-limonene and alpha 2u-globulin

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

Lehman-McKeeman, L.D.; Rodriguez, P.A.; Takigiku, R.

1989-06-15

d-Limonene is a naturally occurring monoterpene, which when dosed orally, causes a male rat-specific nephrotoxicity manifested acutely as the exacerbation of protein droplets in proximal tubule cells. Experiments were conducted to examine the retention of (/sup 14/C)d-limonene in male and female rat kidney, to determine whether d-limonene or one or more of its metabolites associates with the male rat-specific protein, alpha 2u-globulin, and if so, to identify the bound material. The results indicated that, 24 hr after oral administration of 3 mmol d-limonene/kg, the renal concentration of d-limonene equivalents was approximately 2.5 times higher in male rats than in femalemore » rats. Equilibrium dialysis in the presence or absence of sodium dodecyl sulfate indicated that approximately 40% of the d-limonene equivalents in male rat kidney associated with proteins in a reversible manner, whereas no significant association was observed between d-limonene equivalents and female rat kidney proteins. Association between d-limonene and male rat kidney proteins was characterized by high-performance gel filtration and reverse-phase chromatography. Gel filtration HPLC indicated that d-limonene in male rat kidney is associated with a protein fraction having a molecular weight of approximately 20,000. Separation of alpha 2u-globulin from other kidney proteins by reverse-phase HPLC indicated that d-limonene associated with a protein present only in male rat kidney which was definitively identified as alpha 2u-globulin by amino acid sequencing. The major metabolite associated with alpha 2u-globulin was d-limonene-1,2-oxide. Parent d-limonene was also identified as a minor component in the alpha 2u-globulin fraction.« less

GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2

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

Lin, Zhixiong; Bachmann, Stephan J.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch

2015-03-07

Two one-site polarizable urea models, COS/U and COS/U2, based on the charge-on-spring model are proposed. The models are parametrized against thermodynamic properties of urea-water mixtures in combination with the polarizable COS/G2 and COS/D2 models for liquid water, respectively, and have the same functional form of the inter-atomic interaction function and are based on the same parameter calibration procedure and type of experimental data as used to develop the GROMOS biomolecular force field. Thermodynamic, dielectric, and dynamic properties of urea-water mixtures simulated using the polarizable models are closer to experimental data than using the non-polarizable models. The COS/U and COS/U2 modelsmore » may be used in biomolecular simulations of protein denaturation.« less

Preparation of alpha sources using magnetohydrodynamic electrodeposition for radionuclide metrology.

PubMed

Panta, Yogendra M; Farmer, Dennis E; Johnson, Paula; Cheney, Marcos A; Qian, Shizhi

2010-02-01

Expanded use of nuclear fuel as an energy resource and terrorist threats to public safety clearly require the development of new state-of-the-art technologies and improvement of safety measures to minimize the exposure of people to radiation and the accidental release of radiation into the environment. The precision in radionuclide metrology is currently limited by the source quality rather than the detector performance. Electrodeposition is a commonly used technique to prepare massless radioactive sources. Unfortunately, the radioactive sources prepared by the conventional electrodeposition method produce poor resolution in alpha spectrometric measurements. Preparing radioactive sources with better resolution and higher yield in the alpha spectrometric range by integrating magnetohydrodynamic convection with the conventional electrodeposition technique was proposed and tested by preparing mixed alpha sources containing uranium isotopes ((238)U, (234)U), plutonium ((239)Pu), and americium ((241)Am) for alpha spectrometric determination. The effects of various parameters such as magnetic flux density, deposition current and time, and pH of the sample solution on the formed massless radioactive sources were also experimentally investigated. Copyright 2009 Elsevier Inc. All rights reserved.

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: a DFT and charge density study.

PubMed

Devipriya, B; Kumaradhas, P

2013-10-21

A molecular docking and charge density analysis have been carried out to understand the conformational change, charge distribution and electrostatic properties of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide (CTPB) in the active site of p300. The nearest neighbors, shortest intermolecular contacts between CTPB-p300 and the lowest binding energy of CTPB have been analyzed from the docking analysis. Further, a charge density analysis has been carried out for the molecule in gas phase and for the corresponding molecule lifted from the active site of p300. Due to the intermolecular interaction between CTPB and the amino acids of active site, the conformation of the CTPB has been significantly altered (particularly the pentadecyl chain). CTPB forms strong interaction with the amino acid residues Tyr1397 and Trp1436 at the distance 2.12 and 2.72Å, respectively. However, the long pentadecyl alkyl chain of CTPB produces a barrier and reducing the chance of forming hydrogen bonding with p300. The electron density ρbcp(r) of the polar bonds (C-O, C-N, C-F and C-Cl) of CTPB are increased when it present in the active site. The dipole moment of CTPB in the active site is significantly less (5.73D) when compared with the gas phase (8.16D) form. In the gas phase structure, a large region of negative electrostatic potential (ESP) is found at the vicinity of O(2) and CF3 group, which is less around the O(1) atom. Whereas, in the active site, the negative ESP around the CF3 group is decreased and increased at the O(1) and O(2)-atoms. The ESP modifications of CTPB in the active site are mainly attributed to the effect of intermolecular interaction. The gas phase and active site study insights the molecular flexibility and the electrostatic properties of CTPB in the active site. © 2013 Elsevier Ltd. All rights reserved.

Communication: Correct charge transfer in CT complexes from the Becke'05 density functional

NASA Astrophysics Data System (ADS)

Becke, Axel D.; Dale, Stephen G.; Johnson, Erin R.

2018-06-01

It has been known for over twenty years that density functionals of the generalized-gradient approximation (GGA) type and exact-exchange-GGA hybrids with low exact-exchange mixing fraction yield enormous errors in the properties of charge-transfer (CT) complexes. Manifestations of this error have also plagued computations of CT excitation energies. GGAs transfer far too much charge in CT complexes. This error has therefore come to be called "delocalization" error. It remains, to this day, a vexing unsolved problem in density-functional theory (DFT). Here we report that a 100% exact-exchange-based density functional known as Becke'05 or "B05" [A. D. Becke, J. Chem. Phys. 119, 2972 (2003); 122, 064101 (2005)] predicts excellent charge transfers in classic CT complexes involving the electron donors NH3, C2H4, HCN, and C2H2 and electron acceptors F2 and Cl2. Our approach is variational, as in our recent "B05min" dipole moments paper [Dale et al., J. Chem. Phys. 147, 154103 (2017)]. Therefore B05 is not only an accurate DFT for thermochemistry but is promising as a solution to the delocalization problem as well.

Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.

PubMed

Ge, Zhenpeng; Wang, Yi

2017-04-20

Molecular dynamics simulations of nanoparticles (NPs) are increasingly used to study their interactions with various biological macromolecules. Such simulations generally require detailed knowledge of the surface composition of the NP under investigation. Even for some well-characterized nanoparticles, however, this knowledge is not always available. An example is nanodiamond, a nanoscale diamond particle with surface dominated by oxygen-containing functional groups. In this work, we explore using the harmonic restraint method developed by Venable et al., to estimate the surface charge density (σ) of nanodiamonds. Based on the Gouy-Chapman theory, we convert the experimentally determined zeta potential of a nanodiamond to an effective charge density (σ eff ), and then use the latter to estimate σ via molecular dynamics simulations. Through scanning a series of nanodiamond models, we show that the above method provides a straightforward protocol to determine the surface charge density of relatively large (> ∼100 nm) NPs. Overall, our results suggest that despite certain limitation, the above protocol can be readily employed to guide the model construction for MD simulations, which is particularly useful when only limited experimental information on the NP surface composition is available to a modeler.

Method of measuring a profile of the density of charged particles in a particle beam

DOEpatents

Hyman, L.G.; Jankowski, D.J.

1975-10-01

A profile of the relative density of charged particles in a beam is obtained by disposing a number of rods parallel to each other in a plane perpendicular to the beam and shadowing the beam. A second number of rods is disposed perpendicular to the first rods in a plane perpendicular to the beam and also shadowing the beam. Irradiation of the rods by the beam of charged particles creates radioactive isotopes in a quantity proportional to the number of charged particles incident upon the rods. Measurement of the radioactivity of each of the rods provides a measure of the quantity of radioactive material generated thereby and, together with the location of the rods, provides information sufficient to identify a profile of the density of charged particles in the beam.

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment

PubMed Central

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-01-01

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density. PMID:27775627

Role of carrier density and disorder on anisotropic charge transport in polypyrrole

NASA Astrophysics Data System (ADS)

Varade, Vaibhav; Anjaneyulu, P.; Suchand Sangeeth, C. S.; Ramesh, K. P.; Menon, Reghu

2013-01-01

Polypyrrole (PPy) has been synthesized electrochemically on platinum substrate by varying synthesis temperature and dopant concentration. The charge transport in PPy has been investigated as a function of temperature for both in-plane and out-of-plane geometry in a wide temperature range of 5 K-300 K. The charge transport showed strong anisotropy and various mechanisms were used to explain the transport. The conductivity ratio, σr = σ(300 K)/σ(5 K) is calculated for each sample to quantify the relative disorder. At all the temperatures, the conductivity values for in-plane transport are found to be more for PPy synthesized at lower temperature, while the behavior is found to be different for out-of-plane transport. The carrier density is found to play a crucial role in case of in-plane transport. An effort has been made to correlate charge transport to morphology by analyzing temperature and frequency dependence of conductivity. Charge transport in lateral direction is found to be dominated by hopping whereas tunneling mechanisms are dominated in vertical direction. Parameters such as density of states at the Fermi level [N(EF)], average hopping distance (R), and average hopping energy (W) have been estimated for each samples in both geometry.

Quantum time crystal by decoherence: Proposal with an incommensurate charge density wave ring

NASA Astrophysics Data System (ADS)

Nakatsugawa, K.; Fujii, T.; Tanda, S.

2017-09-01

We show that time translation symmetry of a ring system with a macroscopic quantum ground state is broken by decoherence. In particular, we consider a ring-shaped incommensurate charge density wave (ICDW ring) threaded by a fluctuating magnetic flux: the Caldeira-Leggett model is used to model the fluctuating flux as a bath of harmonic oscillators. We show that the charge density expectation value of a quantized ICDW ring coupled to its environment oscillates periodically. The Hamiltonians considered in this model are time independent unlike "Floquet time crystals" considered recently. Our model forms a metastable quantum time crystal with a finite length in space and in time.

Hazard evaluation of chemicals that cause accumulation of alpha 2u-globulin, hyaline droplet nephropathy, and tubule neoplasia in the kidneys of male rats.

PubMed Central

Hard, G C; Rodgers, I S; Baetcke, K P; Richards, W L; McGaughy, R E; Valcovic, L R

1993-01-01

This review paper examines the relationship between chemicals inducing excessive accumulation of alpha 2u-globulin (alpha 2u-g) (CIGA) in hyaline droplets in male rat kidneys and the subsequent development of nephrotoxicity and renal tubule neoplasia in the male rat. This dose-responsive hyaline droplet accumulation distinguishes CIGA carcinogens from classical renal carcinogens. CIGA carcinogens also do not appear to react with DNA and are generally negative in short-term tests for genotoxicity, CIGA or their metabolites bind specifically, but reversibly, to male rat alpha 2u-g. The resulting complex appears to be more resistant to hydrolytic degradation in the proximal tubule than native, unbound alpha 2u-g. Single cell necrosis of the tubule epithelium, with associated granular cast formation and papillary mineralization, is followed by sustained regenerative tubule cell proliferation, foci of tubule hyperplasia in the convoluted proximal tubules, and renal tubule tumors. Although structurally similar proteins have been detected in other species, including humans, renal lesions characteristic of alpha 2u-g nephropathy have not been observed. Epidemiologic investigation has not specifically examined the CIGA hypothesis for humans. Based on cancer bioassays, hormone manipulation studies, investigations in an alpha 2u-g-deficient strain of rat, and other laboratory data, an increased proliferative response caused by chemically induced cytotoxicity appears to play a role in the development of renal tubule tumors in male rats. Thus, it is reasonable to suggest that the renal effects induced in male rats by chemicals causing alpha 2u-g accumulation are unlikely to occur in humans. Images FIGURE 1. FIGURE 2. FIGURE 3. FIGURE 4. FIGURE 5. FIGURE 6. FIGURE 7. FIGURE 8. FIGURE 9. FIGURE 10. FIGURE 11. FIGURE 12. FIGURE 13. PMID:7686485

Measurement of the passive fast-ion D-alpha emission on the NSTX-U tokamak

DOE PAGES

Hao, G. Z.; Heidbrink, W. W.; Liu, D.; ...

2018-01-08

On National Spherical Torus Experiment Upgrade, the passive fast-ion D-alpha (passive-FIDA) spectra from charge exchange (CX) between the beam ions and the background neutrals are measured and simulated. The results indicate that the passive-FIDA signal is measurable and comparable to the active-FIDA on several channels, such as at the major radius R = 117 cm. For this, active-FIDA means the active D-alpha emission from the fast ions that CX with the injected neutrals. The shapes of measured spectra are in agreement with FIDASIM simulations on many fibers. Furthermore, the passive-FIDA spatial profile agrees with the simulation. When making measurements ofmore » active-FIDA in the edge region using time-slice subtraction, variations in the passive-FIDA contribution to the signal should be considered.« less

Measurement of the passive fast-ion D-alpha emission on the NSTX-U tokamak

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

Hao, G. Z.; Heidbrink, W. W.; Liu, D.

On National Spherical Torus Experiment Upgrade, the passive fast-ion D-alpha (passive-FIDA) spectra from charge exchange (CX) between the beam ions and the background neutrals are measured and simulated. The results indicate that the passive-FIDA signal is measurable and comparable to the active-FIDA on several channels, such as at the major radius R = 117 cm. For this, active-FIDA means the active D-alpha emission from the fast ions that CX with the injected neutrals. The shapes of measured spectra are in agreement with FIDASIM simulations on many fibers. Furthermore, the passive-FIDA spatial profile agrees with the simulation. When making measurements ofmore » active-FIDA in the edge region using time-slice subtraction, variations in the passive-FIDA contribution to the signal should be considered.« less

Study of charge symmetry breaking in dd collisions with WASA-at-COSY

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

Wronska, Aleksandra

2011-10-24

Charge symmetry is an approximate symmetry of the strong interaction. Studies of its breaking can yield information on the u and d quark mass difference. A theoretical collaboration is currently working on the description of charge symmetry breaking mechanisms for dd{yields}{alpha}{pi}{sup 0} and np{yields}d{pi}{sup 0} within Chiral Perturbation Theory, using the data from TRI-UMF and IUCF. One of the items in the program of the WASA-at-COSY collaboration is to extend the data base for the dd{yields}{alpha}{pi}{sup 0} reaction to higher energies, which would allow the extraction of the information on the p-wave. Status of the analysis of experimental data alongmore » with the preliminary results from the pilot run will be presented here.« less

Negatively Charged Lipid Membranes Promote a Disorder-Order Transition in the Yersinia YscU Protein

PubMed Central

Weise, Christoph F.; Login, Frédéric H.; Ho, Oanh; Gröbner, Gerhard; Wolf-Watz, Hans; Wolf-Watz, Magnus

2014-01-01

The inner membrane of Gram-negative bacteria is negatively charged, rendering positively charged cytoplasmic proteins in close proximity likely candidates for protein-membrane interactions. YscU is a Yersinia pseudotuberculosis type III secretion system protein crucial for bacterial pathogenesis. The protein contains a highly conserved positively charged linker sequence that separates membrane-spanning and cytoplasmic (YscUC) domains. Although disordered in solution, inspection of the primary sequence of the linker reveals that positively charged residues are separated with a typical helical periodicity. Here, we demonstrate that the linker sequence of YscU undergoes a largely electrostatically driven coil-to-helix transition upon binding to negatively charged membrane interfaces. Using membrane-mimicking sodium dodecyl sulfate micelles, an NMR derived structural model reveals the induction of three helical segments in the linker. The overall linker placement in sodium dodecyl sulfate micelles was identified by NMR experiments including paramagnetic relaxation enhancements. Partitioning of individual residues agrees with their hydrophobicity and supports an interfacial positioning of the helices. Replacement of positively charged linker residues with alanine resulted in YscUC variants displaying attenuated membrane-binding affinities, suggesting that the membrane interaction depends on positive charges within the linker. In vivo experiments with bacteria expressing these YscU replacements resulted in phenotypes displaying significantly reduced effector protein secretion levels. Taken together, our data identify a previously unknown membrane-interacting surface of YscUC that, when perturbed by mutations, disrupts the function of the pathogenic machinery in Yersinia. PMID:25418176

Negatively charged lipid membranes promote a disorder-order transition in the Yersinia YscU protein.

PubMed

Weise, Christoph F; Login, Frédéric H; Ho, Oanh; Gröbner, Gerhard; Wolf-Watz, Hans; Wolf-Watz, Magnus

2014-10-21

The inner membrane of Gram-negative bacteria is negatively charged, rendering positively charged cytoplasmic proteins in close proximity likely candidates for protein-membrane interactions. YscU is a Yersinia pseudotuberculosis type III secretion system protein crucial for bacterial pathogenesis. The protein contains a highly conserved positively charged linker sequence that separates membrane-spanning and cytoplasmic (YscUC) domains. Although disordered in solution, inspection of the primary sequence of the linker reveals that positively charged residues are separated with a typical helical periodicity. Here, we demonstrate that the linker sequence of YscU undergoes a largely electrostatically driven coil-to-helix transition upon binding to negatively charged membrane interfaces. Using membrane-mimicking sodium dodecyl sulfate micelles, an NMR derived structural model reveals the induction of three helical segments in the linker. The overall linker placement in sodium dodecyl sulfate micelles was identified by NMR experiments including paramagnetic relaxation enhancements. Partitioning of individual residues agrees with their hydrophobicity and supports an interfacial positioning of the helices. Replacement of positively charged linker residues with alanine resulted in YscUC variants displaying attenuated membrane-binding affinities, suggesting that the membrane interaction depends on positive charges within the linker. In vivo experiments with bacteria expressing these YscU replacements resulted in phenotypes displaying significantly reduced effector protein secretion levels. Taken together, our data identify a previously unknown membrane-interacting surface of YscUC that, when perturbed by mutations, disrupts the function of the pathogenic machinery in Yersinia.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality

NASA Astrophysics Data System (ADS)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high Tc superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality.

PubMed

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-27

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high T_{c} superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

Structure of the charge density wave in cuprate superconductors: Lessons from NMR

NASA Astrophysics Data System (ADS)

Atkinson, W. A.; Ufkes, S.; Kampf, A. P.

2018-03-01

Using a mix of numerical and analytic methods, we show that recent NMR 17O measurements provide detailed information about the structure of the charge-density wave (CDW) phase in underdoped YBa2Cu3O6 +x . We perform Bogoliubov-de Gennes (BdG) calculations of both the local density of states and the orbitally resolved charge density, which are closely related to the magnetic and electric quadrupole contributions to the NMR spectrum, using a microscopic model that was shown previously to agree closely with x-ray experiments. The BdG results reproduce qualitative features of the experimental spectrum extremely well. These results are interpreted in terms of a generic "hot-spot" model that allows one to trace the origins of the NMR line shapes. We find that four quantities—the orbital character of the Fermi surface at the hot spots, the Fermi surface curvature at the hot spots, the CDW correlation length, and the magnitude of the subdominant CDW component—are key in determining the line shapes.

Feasibility of hydrogen density estimation from tomographic sensing of Lyman alpha emission

NASA Astrophysics Data System (ADS)

Waldrop, L.; Kamalabadi, F.; Ren, D.

2015-12-01

In this work, we describe the scientific motivation, basic principles, and feasibility of a new approach to the estimation of neutral hydrogen (H) density in the terrestrial exosphere based on the 3-D tomographic sensing of optically thin H emission at 121.6 nm (Lyman alpha). In contrast to existing techniques, Lyman alpha tomography allows for model-independent reconstruction of the underlying H distribution in support of investigations regarding the origin and time-dependent evolution of exospheric structure. We quantitatively describe the trade-off space between the measurement sampling rate, viewing geometry, and the spatial and temporal resolution of the reconstruction that is supported by the data. We demonstrate that this approach is feasible from either earth-orbiting satellites such as the stereoscopic NASA TWINS mission or from a CubeSat platform along a trans-exosphere trajectory such as that enabled by the upcoming Exploration Mission 1 launch.

Density of indoor tanning facilities in 116 large U.S. cities.

PubMed

Hoerster, Katherine D; Garrow, Rebecca L; Mayer, Joni A; Clapp, Elizabeth J; Weeks, John R; Woodruff, Susan I; Sallis, James F; Slymen, Donald J; Patel, Minal R; Sybert, Stephanie A

2009-03-01

U.S. adolescents and young adults are using indoor tanning at high rates, even though it has been linked to both melanoma and squamous cell cancer. Because the availability of commercial indoor tanning facilities may influence use, data are needed on the number and density of such facilities. In March 2006, commercial indoor tanning facilities in 116 large U.S. cities were identified, and the number and density (per 100,000 population) were computed for each city. Bivariate and multivariate analyses conducted in 2008 tested the association between tanning-facility density and selected geographic, climatologic, demographic, and legislative variables. Mean facility number and density across cities were 41.8 (SD=30.8) and 11.8 (SD=6.0), respectively. In multivariate analysis, cities with higher percentages of whites and lower ultraviolet (UV)index scores had significantly higher facility densities than those with lower percentages of whites and higher UV index scores. These data indicate that commercial indoor tanning is widely available in the urban U.S., and this availability may help explain the high usage of indoor tanning.

Measurements of charge state distributions of 0.74 and 1.4 MeV /u heavy ions passing through dilute gases

NASA Astrophysics Data System (ADS)

Scharrer, P.; Düllmann, Ch. E.; Barth, W.; Khuyagbaatar, J.; Yakushev, A.; Bevcic, M.; Gerhard, P.; Groening, L.; Horn, K. P.; Jäger, E.; Krier, J.; Vormann, H.

2017-04-01

In many modern heavy-ion accelerator facilities, gas strippers are used to increase the projectile charge state for improving the acceleration efficiency of ion beams to higher energies. For this application, the knowledge on the behavior of charge state distributions of heavy-ions after passing through dilute gases is of special interest. Charge state distributions of uranium (238U), bismuth (209Bi), titanium (50Ti), and argon (40Ar) ion beams with energies of 0.74 MeV /u and 1.4 MeV /u after passing through hydrogen (H2 ), helium (He), carbon dioxide (CO2 ), nitrogen (N2 ), oxygen (O2 ), neon (Ne), and argon (Ar) gases were measured. Gas stripper target thicknesses up to 100 μ g /cm2 were applied. The observed behavior of the charge state distributions, including their width and mean charge state, are discussed. The measurements show the highest equilibrium charge state at 1.4 MeV /u for 238U on H2 gas of 29.2 ±1.2 . Narrow charge state distributions are observed for 238U and 209Bi on H2 and He gas, which are highly beneficial, e.g., for the production of beams of high intensities in accelerators.

Polysaccharide/Surfactant complexes at the air-water interface - effect of the charge density on interfacial and foaming behaviors.

PubMed

Ropers, M H; Novales, B; Boué, F; Axelos, M A V

2008-11-18

The binding of a cationic surfactant (hexadecyltrimethylammonium bromide, CTAB) to a negatively charged natural polysaccharide (pectin) at air-solution interfaces was investigated on single interfaces and in foams, versus the linear charge densities of the polysaccharide. Besides classical methods to investigate polymer/surfactant systems, we applied, for the first time concerning these systems, the analogy between the small angle neutron scattering by foams and the neutron reflectivity of films to measure in situ film thicknesses of foams. CTAB/pectin foam films are much thicker than the pure surfactant foam film but similar for high- and low-charged pectin/CTAB systems despite the difference in structure of complexes at interfaces. The improvement of the foam properties of CTAB bound to pectin is shown to be directly related to the formation of pectin-CTAB complexes at the air-water interface. However, in opposition to surface activity, there is no specific behavior for the highly charged pectin: foam properties depend mainly upon the bulk charge concentration, while the interfacial behavior is mainly governed by the charge density of pectin. For the highly charged pectin, specific cooperative effects between neighboring charged sites along the chain are thought to be involved in the higher surface activity of pectin/CTAB complexes. A more general behavior can be obtained at lower charge density either by using a low-charged pectin or by neutralizing the highly charged pectin in decreasing pH.

Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case.

PubMed

Guillot, Benoît; Jelsch, Christian; Podjarny, Alberto; Lecomte, Claude

2008-05-01

The valence electron density of the protein human aldose reductase was analyzed at 0.66 angstroms resolution. The methodological developments in the software MoPro to adapt standard charge-density techniques from small molecules to macromolecular structures are described. The deformation electron density visible in initial residual Fourier difference maps was significantly enhanced after high-order refinement. The protein structure was refined after transfer of the experimental library multipolar atom model (ELMAM). The effects on the crystallographic statistics, on the atomic thermal displacement parameters and on the structure stereochemistry are analyzed. Constrained refinements of the transferred valence populations Pval and multipoles Plm were performed against the X-ray diffraction data on a selected substructure of the protein with low thermal motion. The resulting charge densities are of good quality, especially for chemical groups with many copies present in the polypeptide chain. To check the effect of the starting point on the result of the constrained multipolar refinement, the same charge-density refinement strategy was applied but using an initial neutral spherical atom model, i.e. without transfer from the ELMAM library. The best starting point for a protein multipolar refinement is the structure with the electron density transferred from the database. This can be assessed by the crystallographic statistical indices, including Rfree, and the quality of the static deformation electron-density maps, notably on the oxygen electron lone pairs. The analysis of the main-chain bond lengths suggests that stereochemical dictionaries would benefit from a revision based on recently determined unrestrained atomic resolution protein structures.

Effects of low charge injection densities on corrosion responses of pulsed 316LVM stainless steel electrodes.

PubMed

Riedy, L W; Walter, J S

1996-06-01

The safe charge injection density for pulsing of 316LVM electrodes has been reported to be 40 microC/cm2. However, only 20 microC/cm2 is available for nonfaradic charge transfer and double layer charge injection. Therefore, we evaluated long term pulsing at 20 microC/cm2 with capacitor coupling.

Measurements of Ionospheric Density, Temperature, and Spacecraft Charging in a Space Weather Constellation

NASA Astrophysics Data System (ADS)

Balthazor, R. L.; McHarg, M. G.; Wilson, G.

2016-12-01

The Integrated Miniaturized Electrostatic Analyzer (IMESA) is a space weather sensor developed by the United States Air Force Academy and integrated and flown by the DoD's Space Test Program. IMESA records plasma spectrograms from which can be derived plasma density, temperature, and spacecraft frame charging. Results from IMESA currently orbiting on STPSat-3 are presented, showing frame charging effects dependent on a complex function of the number of solar panel cell strings switched in, solar panel current, and plasma density. IMESA will fly on four more satellites launching in the next two calendar years, enabling an undergraduate DoD space weather constellation in Low Earth Orbit that has the ability to significantly improve space weather forecasting capabilities using assimilative forecast models.

Bonding in the first-row diatomic molecules within the local spin-density approximation

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

Painter, G.S.; Averill, F.W.

1982-08-15

The Hohenberg-Kohn-Sham density-functional equations in the local spin-density approximation (LSDA) have been solved with essentially no loss of accuracy for dimers of the first row of the Periodic Table with the use of a fully-self-consistent spin-polarized Gaussian-orbital approach. Spectroscopic constants (binding energies, equilibrium separations, and ground-state vibrational frequencies) have been derived from the calculated potential-energy curves. Intercomparison of results obtained using the exchange-correlation functionals of Slater (scaled exchange or X..cap alpha..), Gunnarsson and Lundqvist (GL), and Vosko, Wilk, and Nusair (VWN) permits assessment of the relative merits of each and serves to identify general shortcomings in the LSDA. Basic trendsmore » are similar for each functional, but the treatment of the spin dependence of the exchange-correlation energy in the GL and VWN functionals yields a variation of the binding energy across the series which is more systematic than that in the X..cap alpha.. approximation. Agreement between the present results and those of Dunlap, Connolly, and Sabin in the X..cap alpha.., approximation confirms the accuracy of the variational charge-density-fit procedure used in the latter work. The refinements in correlation treatment within the VWN functional are reflected in improvements in binding energies which are only slight for most dimers in the series. This behavior is attributed to the error remaining in the exchange channel within the LSDA and demonstrates the necessity for self-interaction corrections for more accurate binding-energy determinations. Within the current LSDA, absolute accuracies of the VWN functional for the first-row dimers are within 2.3 eV for binding energies, 0.07 a.u. for bond lengths, and approx.200 cm/sup -1/ for vibrational frequencies.« less

Superconducting and charge density wave transition in single crystalline LaPt2Si2

NASA Astrophysics Data System (ADS)

Gupta, Ritu; Dhar, S. K.; Thamizhavel, A.; Rajeev, K. P.; Hossain, Z.

2017-06-01

We present results of our comprehensive studies on single crystalline LaPt2Si2. Pronounced anomaly in electrical resistivity and heat capacity confirms the bulk nature of superconductivity (SC) and charge density wave (CDW) transition in the single crystals. While the charge density wave transition temperature is lower, the superconducting transition temperature is higher in single crystal compared to the polycrystalline sample. This result confirms the competing nature of CDW and SC. Another important finding is the anomalous temperature dependence of upper critical field H C2(T). We also report the anisotropy in the transport and magnetic measurements of the single crystal.

Downstream energetic proton and alpha particles during quasi-parallel interplanetary shock events

NASA Technical Reports Server (NTRS)

Tan, L. C.; Mason, G. M.; Gloeckler, G.; Ipavich, F. M.

1988-01-01

This paper considers the energetic particle populations in the downstream region of three quasi-parallel interplanetary shock events, which was explored using the ISEE 3 Ultra Low Energy Charge Analyzer sensor, which unambiguously identifies protons and alpha particles using the electrostatic deflection versus residual energy technique. The downstream particles were found to exhibit anisotropies due largely to convection in the solar wind. The spectral indices of the proton and the alpha-particle distribution functions were found to be remarkably constant during the downstream period, being generally insensitive to changes in particle flux levels, magnetic field direction, and solar wind densities. In two of the three events, the proton and the alpha spectra were the same throughout the entire downstream period, supporting the prediction of diffusive shock acceleration theory.

Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

NASA Astrophysics Data System (ADS)

Li, Yonghui; Ullrich, Carsten

2013-03-01

The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Density of Indoor Tanning Facilities in 116 Large U.S. Cities

PubMed Central

Hoerster, Katherine D.; Garrow, Rebecca L.; Mayer, Joni A.; Clapp, Elizabeth J.; Weeks, John R.; Woodruff, Susan I.; Sallis, James F.; Slymen, Donald J.; Patel, Minal R.; Sybert, Stephanie A.

2009-01-01

Background U.S. adolescents and young adults are using indoor tanning at high rates, even though it has been linked to both melanoma and squamous cell cancer. Because the availability of commercial indoor tanning facilities may influence use, data are needed on the number and density of such facilities. Methods In March 2006, commercial indoor tanning facilities in 116 large U.S. cities were identified, and the number and density (per 100,000 population) were computed for each city. Bivariate and multivariate analyses conducted in 2008 tested the association between tanning-facility density and selected geographic, climatologic, demographic, and legislative variables. Results Mean facility number and density across cities were 41.8 (SD=30.8) and 11.8 (SD=6.0), respectively. In multivariate analysis, cities with higher percentages of whites and lower ultraviolet (UV)index scores had significantly higher facility densities than those with lower percentages of whites and higher UV index scores. Conclusions These data indicate that commercial indoor tanning is widely available in the urban U.S., and this availability may help explain the high usage of indoor tanning. PMID:19215849

Scaling laws between population and facility densities.

PubMed

Um, Jaegon; Son, Seung-Woo; Lee, Sung-Ik; Jeong, Hawoong; Kim, Beom Jun

2009-08-25

When a new facility like a grocery store, a school, or a fire station is planned, its location should ideally be determined by the necessities of people who live nearby. Empirically, it has been found that there exists a positive correlation between facility and population densities. In the present work, we investigate the ideal relation between the population and the facility densities within the framework of an economic mechanism governing microdynamics. In previous studies based on the global optimization of facility positions in minimizing the overall travel distance between people and facilities, it was shown that the density of facility D and that of population rho should follow a simple power law D approximately rho(2/3). In our empirical analysis, on the other hand, the power-law exponent alpha in D approximately rho(alpha) is not a fixed value but spreads in a broad range depending on facility types. To explain this discrepancy in alpha, we propose a model based on economic mechanisms that mimic the competitive balance between the profit of the facilities and the social opportunity cost for populations. Through our simple, microscopically driven model, we show that commercial facilities driven by the profit of the facilities have alpha = 1, whereas public facilities driven by the social opportunity cost have alpha = 2/3. We simulate this model to find the optimal positions of facilities on a real U.S. map and show that the results are consistent with the empirical data.

Charge and Spin Dynamics of the Hubbard Chains

NASA Technical Reports Server (NTRS)

Park, Youngho; Liang, Shoudan

1999-01-01

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Relating saturation capacity to charge density in strong cation exchangers.

PubMed

Steinebach, Fabian; Coquebert de Neuville, Bertrand; Morbidelli, Massimo

2017-07-21

In this work the relation between physical and chemical resin characteristics and the total amount of adsorbed protein (saturation capacity) for ion-exchange resins is discussed. Eleven different packing materials with a sulfo-functionalization and one multimodal resin were analyzed in terms of their porosity, pore size distribution, ligand density and binding capacity. By specifying the ligand density and binding capacity by the total and accessible surface area, two different groups of resins were identified: Below a ligand density of approx. 2.5μmol/m 2 area the ligand density controls the saturation capacity, while above this limit the accessible surface area becomes the limiting factor. This results in a maximum protein uptake of around 2.5mg/m 2 of accessible surface area. The obtained results allow estimating the saturation capacity from independent resin characteristics like the saturation capacity mainly depends on "library data" such as the accessible and total surface area and the charge density. Hence these results give an insight into the fundamentals of protein adsorption and help to find suitable resins, thus limiting the experimental effort in early process development stages. Copyright © 2017 Elsevier B.V. All rights reserved.

ac aging and space-charge characteristics in low-density polyethylene polymeric insulation

NASA Astrophysics Data System (ADS)

Chen, G.; Fu, M.; Liu, X. Z.; Zhong, L. S.

2005-04-01

In the present work efforts have been made to investigate the influence of ac aging on space-charge dynamics in low-density polyethylene (LDPE). LDPE films with 200 μm were aged under various electric stress levels at 50 Hz for various times at ambient temperature. Space-charge dynamics in the samples after aging were monitored using the pulsed electroacoustic technique. It has been revealed that the space charge under ac aging conditions is related to the level of the applied field, duration of the voltage application, as well as the electrode materials. By comparing with the results of unaged sample the results from aged sample provide a direct evidence of changing trapping characteristics after ac aging. Negative space charge is present in the bulk of the material and the total amount of charge increases with the aging time. The amount of charge increases with the applied field. Charge decay test indicates that the charges are captured in deep traps. These deep traps are believed to form during the aging and related to change caused by injected charge. By using different electrode materials such as gold, brass alloy, and polyethylene loaded with carbon black, it was found that the electrode has an important role in the formation of charge, hence subsequent changes caused by charge. The charge dynamics of the aged samples under dc bias differ from the sample without ac aging, indicating changes brought in by ac aging. Chemical analysis by Fourier transform infrared spectroscope and Raman microscope reveals no detectable chemical changes taken place in the bulk of the material after ac aging. Finally, the consequence of the accumulation of space charge under ac conditions on the lifetime of the material has been discussed. The presence of deeply trapped space charge leads to an electric stress enhancement which may shorten the lifetime of the insulation system.

Ground-State Charge-Density Distribution in a Crystal of the Luminescent ortho-Phenylenediboronic Acid Complex with 8-Hydroxyquinoline.

PubMed

Jarzembska, Katarzyna N; Kamiński, Radosław; Durka, Krzysztof; Woźniak, Krzysztof

2018-05-10

This contribution is devoted to the first electron density studies of a luminescent oxyquinolinato boron complex in the solid state. ortho-Phenylenediboronic acid mixed with 8-hydroxyquinoline in dioxane forms high-quality single crystals via slow solvent evaporation, which allows successful high resolution data collection (sin θ/λ = 1.2 Å -1 ) and charge density distribution modeling. Particular attention has been paid to the boron-oxygen fragment connecting the two parts of the complex, and to the solvent species exhibiting anharmonic thermal motion. The experiment and theory compared rather well in terms of atomic charges and volumes, except for the boron centers. Boron atoms, as expected, constitute the most electron-deficient species in the complex molecule, whereas the neighboring oxygen and carbon atoms are the most significantly negatively charged ones. This part of the molecule appears to be very much involved in the charge transfer occurring between the acid fragment and oxyquinoline moiety leading to the observed fluorescence, as supported by the time-dependent density functional theory (TDDFT) results and the generated transition density maps. TDDFT calculations indicated that p-type atomic orbitals contributing to the HOMO-1, HOMO, and LUMO play the major role in the lowest energy transitions, and enabled further comparison with the charge density features, which is discussed in details. Furthermore, the results confirmed the known fact the Q ligand character is most important for the spectroscopic properties of this class of complexes.

On the Control of the Fixed Charge Densities in Al2O3-Based Silicon Surface Passivation Schemes.

PubMed

Simon, Daniel K; Jordan, Paul M; Mikolajick, Thomas; Dirnstorfer, Ingo

2015-12-30

A controlled field-effect passivation by a well-defined density of fixed charges is crucial for modern solar cell surface passivation schemes. Al2O3 nanolayers grown by atomic layer deposition contain negative fixed charges. Electrical measurements on slant-etched layers reveal that these charges are located within a 1 nm distance to the interface with the Si substrate. When inserting additional interface layers, the fixed charge density can be continuously adjusted from 3.5 × 10(12) cm(-2) (negative polarity) to 0.0 and up to 4.0 × 10(12) cm(-2) (positive polarity). A HfO2 interface layer of one or more monolayers reduces the negative fixed charges in Al2O3 to zero. The role of HfO2 is described as an inert spacer controlling the distance between Al2O3 and the Si substrate. It is suggested that this spacer alters the nonstoichiometric initial Al2O3 growth regime, which is responsible for the charge formation. On the basis of this charge-free HfO2/Al2O3 stack, negative or positive fixed charges can be formed by introducing additional thin Al2O3 or SiO2 layers between the Si substrate and this HfO2/Al2O3 capping layer. All stacks provide very good passivation of the silicon surface. The measured effective carrier lifetimes are between 1 and 30 ms. This charge control in Al2O3 nanolayers allows the construction of zero-fixed-charge passivation layers as well as layers with tailored fixed charge densities for future solar cell concepts and other field-effect based devices.

Ion temperatures in HIP-1 and SUMMA from charge-exchange neutral optical emission spectra

NASA Technical Reports Server (NTRS)

Patch, R. W.; Lauver, M. R.

1976-01-01

Ion temperatures were obtained from observations of the H sub alpha, D sub alpha, and He 587.6 nm lines emitted from hydrogen, deuterium, and helium plasmas in the SUMMA and HIP-1 mirror devices at Lewis Research Center. Steady state discharges were formed by applying a radially inward dc electric field between cylindrical or annular anodes and hollow cathodes located at the peaks of the mirrors. The ion temperatures were found from the Doppler broadening of the charge-exchange components of spectral lines. A statistical method was developed for obtaining scaling relations of ion temperature as a function of current, voltage, and magnetic flux density. Derivations are given that take into account triangular monochromator slit functions, loss cones, and superimposed charge-exchange processes. In addition, the Doppler broadening was found to be sensitive to the influence of drift on charge-exchange cross section. The effects of finite ion-cyclotron radius, cascading, and delayed emission are reviewed.

Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)

NASA Astrophysics Data System (ADS)

Fausto, R.; Matos-Beja, A.; Paixão, J. A.

1997-12-01

A concerted X-ray and ab initio SCF-MO study of the structure and charge density of p-methoxybenzoic acid (anisic acid) is reported. An extensive X-ray data set (7401 reflections) was measured on a single crystal using Mo K α radiation and the structure refined with 2121 unique reflections, leading to a final R( F)-factor of 0.047 calculated for reflections with I>2 σ. The molecular geometry of crystalline anisic acid, where the molecules dimerize via a moderately strong CO-H⋯O hydrogen bond, is compared with that of the isolated molecule, resulting from SCF-MO ab initio calculations. A topological analysis of the molecular charge density was performed using Bader's method to gain insight into the dominant intra- and intermolecular interactions in this compound. In particular, the effects of the substituents on the observed distortions of the benzene ring were investigated as well as the internal rotation of the methyl group.

Trapped charge densities in Al{sub 2}O{sub 3}-based silicon surface passivation layers

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

Jordan, Paul M., E-mail: Paul.Jordan@namlab.com; Simon, Daniel K.; Dirnstorfer, Ingo

2016-06-07

In Al{sub 2}O{sub 3}-based passivation layers, the formation of fixed charges and trap sites can be strongly influenced by small modifications in the stack layout. Fixed and trapped charge densities are characterized with capacitance voltage profiling and trap spectroscopy by charge injection and sensing, respectively. Al{sub 2}O{sub 3} layers are grown by atomic layer deposition with very thin (∼1 nm) SiO{sub 2} or HfO{sub 2} interlayers or interface layers. In SiO{sub 2}/Al{sub 2}O{sub 3} and HfO{sub 2}/Al{sub 2}O{sub 3} stacks, both fixed charges and trap sites are reduced by at least a factor of 5 compared with the value measured inmore » pure Al{sub 2}O{sub 3}. In Al{sub 2}O{sub 3}/SiO{sub 2}/Al{sub 2}O{sub 3} or Al{sub 2}O{sub 3}/HfO{sub 2}/Al{sub 2}O{sub 3} stacks, very high total charge densities of up to 9 × 10{sup 12} cm{sup −2} are achieved. These charge densities are described as functions of electrical stress voltage, time, and the Al{sub 2}O{sub 3} layer thickness between silicon and the HfO{sub 2} or the SiO{sub 2} interlayer. Despite the strong variation of trap sites, all stacks reach very good effective carrier lifetimes of up to 8 and 20 ms on p- and n-type silicon substrates, respectively. Controlling the trap sites in Al{sub 2}O{sub 3} layers opens the possibility to engineer the field-effect passivation in the solar cells.« less

Design of Alpha Voltaic Power Source Using Americium 241 (241Am) and Diamond with a Power Density of 10 mW/cm3

DTIC Science & Technology

2017-10-19

GaN) was calculated and compared . Alpha-voltaic energy converters were designed in diamond and GaN based on the energy deposition calculations...Example Power Source Two example device designs are calculated and compared . A diamond device containing 2 charge collection regions (Schottky and p...ARL-TR-8189 ● OCT 2017 US Army Research Laboratory Design of Alpha-Voltaic Power Source Using Americium-241 (241Am) and Diamond

Effective holographic theory of charge density waves

NASA Astrophysics Data System (ADS)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

We use gauge/gravity duality to write down an effective low energy holographic theory of charge density waves. We consider a simple gravity model which breaks translations spontaneously in the dual field theory in a homogeneous manner, capturing the low energy dynamics of phonons coupled to conserved currents. We first focus on the leading two-derivative action, which leads to excited states with nonzero strain. We show that including subleading quartic derivative terms leads to dynamical instabilities of AdS2 translation invariant states and to stable phases breaking translations spontaneously. We compute analytically the real part of the electric conductivity. The model allows to construct Lifshitz-like hyperscaling violating quantum critical ground states breaking translations spontaneously. At these critical points, the real part of the dc conductivity can be metallic or insulating.

Antiferromagnetism, charge density wave, and d-wave superconductivity in the extended t-J-U model: role of intersite Coulomb interaction and a critical overview of renormalized mean field theory.

PubMed

Abram, M; Zegrodnik, M; Spałek, J

2017-09-13

In the first part of the paper, we study the stability of antiferromagnetic (AF), charge density wave (CDW), and superconducting (SC) states within the t-J-U-V model of strongly correlated electrons by using the statistically consistent Gutzwiller approximation (SGA). We concentrate on the role of the intersite Coulomb interaction term V in stabilizing the CDW phase. In particular, we show that the charge ordering appears only above a critical value of V in a limited hole-doping range δ. The effect of the V term on SC and AF phases is that a strong interaction suppresses SC, whereas the AF order is not significantly influenced by its presence. In the second part, separate calculations for the case of a pure SC phase have been carried out within an extended approach (the diagrammatic expansion for the Gutzwiller wave function, DE-GWF) in order to analyze the influence of the intersite Coulomb repulsion on the SC phase with the higher-order corrections included beyond the SGA method. The upper concentration for the SC disappearance decreases with increasing V, bringing the results closer to experiment. In appendices A and B we discuss the ambiguity connected with the choice of the Gutzwiller renormalization factors within the renormalized mean filed theory when either AF or CDW orders are considered. At the end, we overview briefly the possible extensions of the current models to put descriptions of the SC, AF, and CDW states on equal footing.

Cross sections of the reaction {sup 231}Pa(d,3n){sup 230}U for the production of {sup 230}U/{sup 226}Th for targeted {alpha} therapy

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

Morgenstern, A.; Bruchertseifer, F.; Zielinska, B.

2009-11-15

{sup 230}U and its daughter nuclide {sup 226}Th are novel therapeutic nuclides for application in targeted {alpha} therapy of cancer. We investigated the feasibility of producing {sup 230}U/{sup 226}Th via deuteron irradiation of {sup 231}Pa according to the reaction {sup 231}Pa(d,3n){sup 230}U. The experimental excitation function for a deuteron-induced reaction on {sup 231}Pa is reported for the first time. Cross sections were measured using thin targets of {sup 231}Pa prepared by electrodeposition and {sup 230}U yields were analysed using {alpha} spectrometry. Beam energies were calculated from measured beam orbits and compared with the values obtained via monitor reactions on aluminiummore » foils using high-resolution {gamma} spectrometry and IAEA recommended cross sections. Beam intensities were determined using a beam current integrator. The experimental cross sections are in excellent agreement with model calculations allowing for deuteron breakup using the EMPIRE 3 code. According to thick-target yields calculated from the experimental excitation function, the reaction {sup 231}Pa(d,3n){sup 230}U allows the production of {sup 230}U/{sup 226}Th at moderate levels.« less

Spatially resolving density-dependent screening around a single charged atom in graphene

NASA Astrophysics Data System (ADS)

Wong, Dillon; Corsetti, Fabiano; Wang, Yang; Brar, Victor W.; Tsai, Hsin-Zon; Wu, Qiong; Kawakami, Roland K.; Zettl, Alex; Mostofi, Arash A.; Lischner, Johannes; Crommie, Michael F.

2017-05-01

Electrons in two-dimensional graphene sheets behave as interacting chiral Dirac fermions and have unique screening properties due to their symmetry and reduced dimensionality. By using a combination of scanning tunneling spectroscopy measurements and theoretical modeling we have characterized how graphene's massless charge carriers screen individual charged calcium atoms. A backgated graphene device configuration has allowed us to directly visualize how the screening length for this system can be tuned with carrier density. Our results provide insight into electron-impurity and electron-electron interactions in a relativistic setting with important consequences for other graphene-based electronic devices.

The effect of plasma density and emitter geometry on space charge limits for field emitter array electron charge emission into a space plasma

NASA Astrophysics Data System (ADS)

Morris, Dave; Gilchrist, Brian; Gallimore, Alec

2001-02-01

Field Emitter Array Cathodes (FEACs) are a new technology being developed for several potential spacecraft electron emission and charge control applications. Instead of a single hot (i.e., high powered) emitter, or a gas dependant plasma contactor, FEAC systems consist of many (hundreds or thousands) of small (micron level) cathode/gate pairs printed on a semiconductor wafer that effect cold field emission at relatively low voltages. Each individual cathode emits only micro-amp level currents, but a functional array is capable of amp/cm2 current densities. It is hoped that thus FEAC offers the possibility of a relatively low-power, simple to integrate, and inexpensive technique for the high level of current emissions that are required for an electrodynamic tether (EDT) propulsion mission. Space charge limits are a significant concern for the EDT application. Vacuum chamber tests and PIC simulations are being performed at the University of Michigan Plasmadynamics and Electric Propulsion Laboratory and Space Physics Research Laboratory to determine the effect of plasma density and emitter geometry on space charge limitations. The results of this work and conclusions to date of how to best mitigate space charge limits will be presented. .

Investigation of surface charge density on solid-liquid interfaces by modulating the electrical double layer.

PubMed

Moon, Jong Kyun; Song, Myung Won; Pak, Hyuk Kyu

2015-05-20

A solid surface in contact with water or aqueous solution usually carries specific electric charges. These surface charges attract counter ions from the liquid side. Since the geometry of opposite charge distribution parallel to the solid-liquid interface is similar to that of a capacitor, it is called an electrical double layer capacitor (EDLC). Therefore, there is an electrical potential difference across an EDLC in equilibrium. When a liquid bridge is formed between two conducting plates, the system behaves as two serially connected EDLCs. In this work, we propose a new method for investigating the surface charge density on solid-liquid interfaces. By mechanically modulating the electrical double layers and simultaneously applying a dc bias voltage across the plates, an ac electric current can be generated. By measuring the voltage drop across a load resistor as a function of bias voltage, we can study the surface charge density on solid-liquid interfaces. Our experimental results agree very well with the simple equivalent electrical circuit model proposed here. Furthermore, using this method, one can determine the polarity of the adsorbed state on the solid surface depending on the material used. We expect this method to aid in the study of electrical phenomena on solid-liquid interfaces.

Evidence of the charge-density wave state in polypyrrole nanotubes

DOE PAGES

Sarma, Abhisakh; Sanyal, Milan K.; Littlewood, Peter B.

2015-04-13

Here, we present a detailed investigation of the low-frequency dielectric and conductivity properties of conducting polymer nanowires. Our results, obtained by connecting ~10 7 nanowires in parallel, show that these polypyrrole nanowires behave like conventional charge-density wave (CDW) materials, in their nonlinear and dynamic response, together with scaling of relaxation time and conductivity. The observed Arrhenius law for both these quantities gives a CDW gap of 3.5 meV in the regime of temperature (~40 K) in which the CDW state survives. We find good agreement with a theory of weakly pinned CDW, screened by thermally excited carriers across the CDWmore » gap. The identification of polymer nanowires as CDW provides us a model system to investigate charge ordering owing to electrostatic interaction, relevant to a variety of systems from dusty plasma to molecular biology.« less

Diversity of charge orderings in correlated systems

NASA Astrophysics Data System (ADS)

Kapcia, Konrad Jerzy; Barański, Jan; Ptok, Andrzej

2017-10-01

The phenomenon associated with inhomogeneous distribution of electron density is known as a charge ordering. In this work, we study the zero-bandwidth limit of the extended Hubbard model, which can be considered as a simple effective model of charge ordered insulators. It consists of the on-site interaction U and the intersite density-density interactions W1 and W2 between nearest neighbors and next-nearest neighbors, respectively. We derived the exact ground state diagrams for different lattice dimensionalities and discuss effects of small finite temperatures in the limit of high dimensions. In particular, we estimated the critical interactions for which new ordered phases emerge (laminar or stripe and four-sublattice-type). Our analysis show that the ground state of the model is highly degenerated. One of the most intriguing finding is that the nonzero temperature removes these degenerations.

Magnetic susceptibility of alkali-tetracyanoquinodimethane salts and extended Hubbard models with bond order and charge density wave phases

NASA Astrophysics Data System (ADS)

Kumar, Manoranjan; Topham, Benjamin J.; Yu, RuiHui; Ha, Quoc Binh Dang; Soos, Zoltán G.

2011-06-01

The molar spin susceptibilities χ(T) of Na-tetracyanoquinodimethane (TCNQ), K-TCNQ, and Rb-TCNQ(II) are fit quantitatively to 450 K in terms of half-filled bands of three one-dimensional Hubbard models with extended interactions using exact results for finite systems. All three models have bond order wave (BOW) and charge density wave (CDW) phases with boundary V = Vc(U) for nearest-neighbor interaction V and on-site repulsion U. At high T, all three salts have regular stacks of TCNQ^- anion radicals. The χ(T) fits place Na and K in the CDW phase and Rb(II) in the BOW phase with V ≈ Vc. The Na and K salts have dimerized stacks at T < Td while Rb(II) has regular stacks at 100 K. The χ(T) analysis extends to dimerized stacks and to dimerization fluctuations in Rb(II). The three models yield consistent values of U, V, and transfer integrals t for closely related TCNQ^- stacks. Model parameters based on χ(T) are smaller than those from optical data that in turn are considerably reduced by electronic polarization from quantum chemical calculation of U, V, and t of adjacent TCNQ^- ions. The χ(T) analysis shows that fully relaxed states have reduced model parameters compared to optical or vibration spectra of dimerized or regular TCNQ^- stacks.

Density Zoning and Class Segregation in U.S. Metropolitan Areas

PubMed Central

Rothwell, Jonathan T.; Massey, Douglas S.

2013-01-01

Objectives Socioeconomic segregation rose substantially in U.S. cities during the final decades of the 20th century and we argue zoning regulations are an important cause for this increase. Methods We measure neighborhood economic segregation using the Gini Coefficient for neighborhood income inequality and the poor-affluent exposure index. These outcomes are regressed on an index of density zoning developed from the work of Pendall for 50 U.S. metropolitan areas, while controlling for other metropolitan characteristics likely to affect urban housing markets and class segregation. Results For both 2000 and changes from 1990 to 2000, OLS estimates reveal a strong relationship between density zoning and income segregation, and replication using 2SLS suggests that the relationship is causal. We also show that zoning is associated with higher inter-jurisdictional inequality. Conclusions Metropolitan areas with suburbs that restrict the density of residential construction are more segregated on the basis of income than those with more permissive density zoning regimes. This arrangement perpetuates and exacerbates racial and class inequality in the United States. PMID:21117332

Modeling the Electric Potential and Surface Charge Density near Charged Thunderclouds

ERIC Educational Resources Information Center

Neel, Matthew Stephen

2018-01-01

Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and…

Confined trapped alpha behaviour in TFTR deuterium-tritium plasmas

NASA Astrophysics Data System (ADS)

Medley, S. S.; Budny, R. V.; Duong, H. H.; Fisher, R. K.; Petrov, M. P.; Gorelenkov, N. N.; Redi, M. H.; Roquemore, A. L.; White, R. B.

1998-09-01

Confined trapped alpha energy spectra and differential radial density profiles in TFTR D-T plasmas were obtained with the pellet charge exchange (PCX) diagnostic, which measures high energy (Eα = 0.5-3.5 MeV) trapped alphas (v||/v = -0.048) at a single time slice (Δt approx 1 ms) with a spatial resolution of Δr approx 5 cm. Tritons produced in D-D plasmas and RF driven ion tails (H, 3He or T) were also observed and energetic tritium ion tail measurements are discussed. PCX alpha and triton energy spectra extending up to their birth energies were measured in the core of MHD quiescent discharges where the expected classical slowing down and pitch angle scattering effects are not complicated by stochastic ripple diffusion and sawtooth activity. Both the shape of the measured alpha and triton energy distributions and their density ratios are in good agreement with TRANSP predictions, indicating that the PCX measurements are consistent with classical thermalization of the fusion generated alphas and tritons. From calculations, these results set an upper limit on possible anomalous radial diffusion for trapped alphas of Dα <= 0.01 m2·s-1. Outside the core, where the trapped alphas are influenced by stochastic ripple diffusion effects, the PCX measurements are consistent with the functional dependence of the Goldston-White-Boozer stochastic ripple threshold on the alpha energy and the q profile. In the presence of strong sawtooth activity, the PCX diagnostic observes significant redistribution of the alpha signal radial profile wherein alphas are depleted in the core and redistributed to well outside the q = 1 radius, but apparently not beyond the energy dependent stochastic ripple loss boundary. The helical electric field produced during the sawtooth crash plays an essential role in modelling the sawtooth redistribution data. In sawtooth free discharge scenarios with reversed shear operation, the PCX diagnostic also observes radial profiles of the alpha signal that

The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

Two strongly related theorems on non-degenerate ground state electron densities serve as the basis of "Molecular Informatics". The Hohenberg-Kohn theorem is a statement on global molecular information, ensuring that the complete electron density contains the complete molecular information. However, the Holographic Electron Density Theorem states more: the local information present in each and every positive volume density fragment is already complete: the information in the fragment is equivalent to the complete molecular information. In other words, the complete molecular information provided by the Hohenberg-Kohn Theorem is already provided, in full, by any positive volume, otherwise arbitrarily small electron density fragment. In this contribution some of the consequences of the Holographic Electron Density Theorem are discussed within the framework of the "Nuclear Charge Space" and the Universal Molecule Model. In the Nuclear Charge Space" the nuclear charges are regarded as continuous variables, and in the more general Universal Molecule Model some other quantized parameteres are also allowed to become "de-quantized and then re-quantized, leading to interrelations among real molecules through abstract molecules. Here the specific role of the Holographic Electron Density Theorem is discussed within the above context.

Localization and characterization of an alpha-thrombin-binding site on platelet glycoprotein Ib alpha.

PubMed

De Marco, L; Mazzucato, M; Masotti, A; Ruggeri, Z M

1994-03-04

Glycoprotein (GP) Ib alpha is required for expression of the highest affinity alpha-thrombin-binding site on platelets, possibly contributing to platelet activation through a pathway involving cleavage of a specific receptor. This function may be important for the initiation of hemostasis and may also play a role in the development of pathological vascular occlusion. We have now identified a discrete sequence in the extracytoplasmic domain of GP Ib alpha, including residues 271-284 of the mature protein, which appears to be part of the high affinity alpha-thrombin-binding site. Synthetic peptidyl mimetics of this sequence inhibit alpha-thrombin binding to GP Ib as well as platelet activation and aggregation induced by subnanomolar concentrations of the agonist; they also inhibit alpha-thrombin binding to purified glycocalicin, the isolated extracytoplasmic portion of GP Ib alpha. The inhibitory peptides interfere with the clotting of fibrinogen by alpha-thrombin but not with the amidolytic activity of the enzyme on a small synthetic substrate, a finding compatible with the concept that the identified GP Ib alpha sequence interacts with the anion-binding exosite of alpha-thrombin but not with its active proteolytic site. The crucial structural elements of this sequence necessary for thrombin binding appear to be a cluster of negatively charged residues as well as three tyrosine residues that, in the native protein, may be sulfated. GP Ib alpha has no significant overall sequence homology with the thrombin inhibitor, hirudin, nor with the specific thrombin receptor on platelets; all three molecules, however, possess a distinct region rich in negatively charged residues that appear to be involved in thrombin binding. This may represent a case of convergent evolution of unrelated proteins for high affinity interaction with the same ligand.

Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

DOE PAGES

Goldey, Matthew B.; Brawand, Nicholas P.; Voros, Marton; ...

2017-04-20

The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks. As a result, we show that some of thesemore » methods give unphysical results for thermally disordered configurations, while CDFT proves to be a viable and robust approach.« less

Development and study of charge sensors for fast charge detection in quantum dots

NASA Astrophysics Data System (ADS)

Thalakulam, Madhu

Charge detection at microsecond time-scales has far reaching consequences in both technology and in our understanding of electron dynamics in nanoscale devices such as quantum dots. Radio-frequency superconducting single electron transistors (RF-SET) and quantum point contacts (QPC) are ultra sensitive charge sensors operating near the quantum limit. The operation of RF-SETs outside the superconducting gap has been a topic of study; the sub-gap operation, especially in the presence of large quantum fluctuations of quasiparticles remains largely unexplored, both theoretically and experimentally. We have investigated the effects of quantum fluctuations of quasiparticles on the operation of RF-SETs for large values of the quasiparticle cotunneling parameter alpha = 8EJ/Ec, where EJ and Ec are the Josephson and charging energies. We find that, for alpha > 1, sub-gap RF-SET operation is still feasible despite quantum fluctuations that wash out quasiparticle tunneling thresholds. Such RF-SETs show linearity and signal-to-noise ratio superior to those obtained when quantum fluctuations are weak, while still demonstrating excellent charge sensitivity. We have operated a QPC charge detector in a radio frequency mode that allows fast charge detection in a bandwidth of several megahertz. The noise limiting the sensitivity of the charge detector is not the noise of a secondary amplifier, but the non-equilibrium device noise of the QPC itself. The noise power averaged over a measurement bandwidth of about 10MHz around the carrier frequency is in agreement with the theory of photon-assisted shot noise. Frequency-resolved measurements, however show several significant discrepancies with the theoretical predictions. The measurement techniques developed can also be used to investigate the noise of other semiconductor nanostructures such as quantum dots in the Kondo regime. A study of the noise characteristics alone can not determine whether the device is operating at the quantum

Charge Density Dependent Hole Mobility and Density of States Throughout the Entire Finite Potential Window of Conductivity in Ionic Liquid Gated Poly(3-hexylthiophene)

NASA Astrophysics Data System (ADS)

Paulsen, Bryan D.; Frisbie, C. Daniel

2012-02-01

Ionic liquids, used in place of traditional gate dielectric materials, allow for the accumulation of very high 2D and 3D charge densities (>10^14 #/cm^2 and >10^21 #/cm^3 respectively) at low voltage (<5 V). Here we study the electrochemical gating of the benchmark semiconducting polymer poly(3-hexylthiophene) (P3HT) with the ionic liquid 1-ethyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([EMI][FAP]). The electrochemical stability of [EMI][FAP] allowed the reproducible accumulation of 2 x 10^21 hole/cm^3, or one hole (and stabilizing anion dopant) per every two thiophene rings. A finite potential/charge density window of high electrical conductivity was observed with hole mobility reaching a maximum of 0.86 cm^2/V s at 0.12 holes per thiophene ring. Displacement current measurements, collected versus a calibrated reference electrode, allowed the mapping of the highly structured and extremely broad density of states of the P3HT/[EMI][FAP] doped composite. Variable temperature and charge density hole transport measurements revealed hole transport to be thermally activated and non-monotonic, displaying a activation energy minimum of ˜20 meV in the region of maximum conductivity and hole mobility. To show the generality of this result, the study was extended to an additional four ionic liquids and three semiconducting polymers.

Open-Circuit Voltage Losses in Selenium-Substituted Organic Photovoltaic Devices from Increased Density of Charge-Transfer States

DOE PAGES

Sulas, Dana B.; Yao, Kai; Intemann, Jeremy J.; ...

2015-09-12

Using an analysis based on Marcus theory, we characterize losses in open-circuit voltage (V OC) due to changes in charge-transfer state energy, electronic coupling, and spatial density of charge-transfer states in a series of polymer/fullerene solar cells. Here, we use a series of indacenodithiophene polymers and their selenium-substituted analogs as electron donor materials and fullerenes as the acceptors. By combining device measurements and spectroscopic studies (including subgap photocurrent, electroluminescence, and, importantly, time-resolved photoluminescence of the charge-transfer state) we are able to isolate the values for electronic coupling and the density of charge-transfer states (NCT), rather than the more commonly measuredmore » product of these values. We find values for NCT that are surprisingly large (~4.5 × 10 21–6.2 × 10 22 cm -3), and we find that a significant increase in N CT upon selenium substitution in donor polymers correlates with lower VOC for bulk heterojunction photovoltaic devices. The increase in N CT upon selenium substitution is also consistent with nanoscale morphological characterization. Using transmission electron microscopy, selected area electron diffraction, and grazing incidence wide-angle X-ray scattering, we find evidence of more intermixed polymer and fullerene domains in the selenophene blends, which have higher densities of polymer/fullerene interfacial charge-transfer states. Our results provide an important step toward understanding the spatial nature of charge-transfer states and their effect on the open-circuit voltage of polymer/fullerene solar cells« less

Nonequilibrium response of an electron-mediated charge density wave ordered material to a large dc electric field

NASA Astrophysics Data System (ADS)

Matveev, O. P.; Shvaika, A. M.; Devereaux, T. P.; Freericks, J. K.

2016-01-01

Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for the nonlinear response of an electron-mediated charge-density-wave-ordered material. We examine both the dc current and the order parameter of the conduction electrons as the ordered system is driven by the electric field. Although the formalism we develop applies to all models, for concreteness, we examine the charge-density-wave phase of the Falicov-Kimball model, which displays a number of anomalous behaviors including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field.

Persistent Charge-Density-Wave Order in Single-Layer TaSe2.

PubMed

Ryu, Hyejin; Chen, Yi; Kim, Heejung; Tsai, Hsin-Zon; Tang, Shujie; Jiang, Juan; Liou, Franklin; Kahn, Salman; Jia, Caihong; Omrani, Arash A; Shim, Ji Hoon; Hussain, Zahid; Shen, Zhi-Xun; Kim, Kyoo; Min, Byung Il; Hwang, Choongyu; Crommie, Michael F; Mo, Sung-Kwan

2018-02-14

We present the electronic characterization of single-layer 1H-TaSe 2 grown by molecular beam epitaxy using a combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and density functional theory calculations. We demonstrate that 3 × 3 charge-density-wave (CDW) order persists despite distinct changes in the low energy electronic structure highlighted by the reduction in the number of bands crossing the Fermi energy and the corresponding modification of Fermi surface topology. Enhanced spin-orbit coupling and lattice distortion in the single-layer play a crucial role in the formation of CDW order. Our findings provide a deeper understanding of the nature of CDW order in the two-dimensional limit.

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2013-04-01

The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation [GGA(PBE)], LDA + U and GGA(PBE) + U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, the effect of charge density distributions, the hybridization of the 5f orbital and the energy of formation for PaO and PaO2. The LDA gives better agreement with experiment for the bulk modulus than the GGA for Pa but the GGA gives better structural properties. We found that PaO is metallic and PaO2 is a Mott-Hubbard insulator. This is consistent with observations for the other actinide oxides. We discover that GGA and LDA incorrectly give metallic behavior for PaO2. The GGA(PBE) + U calculated indirect band gap of 3.48 eV reported for PaO2 is a prediction and should stimulate further studies of this material.

MoleCoolQt – a molecule viewer for charge-density research

PubMed Central

Hübschle, Christian B.; Dittrich, Birger

2011-01-01

MoleCoolQt is a molecule viewer for charge-density research. Features include the visualization of local atomic coordinate systems in multipole refinements based on the Hansen and Coppens formalism as implemented, for example, in the XD suite. Residual peaks and holes from XDfft are translated so that they appear close to the nearest atom of the asymmetric unit. Critical points from a topological analysis of the charge density can also be visualized. As in the program MolIso, color-mapped isosurfaces can be generated with a simple interface. Apart from its visualization features the program interactively helps in assigning local atomic coordinate systems and local symmetry, which can be automatically detected and altered. Dummy atoms – as sometimes required for local atomic coordinate systems – are calculated on demand; XD system files are updated after changes. When using the invariom database, potential scattering factor assignment problems can be resolved by the use of an interactive dialog. The following file formats are supported: XD, MoPro, SHELX, GAUSSIAN (com, FChk, cube), CIF and PDB. MoleCoolQt is written in C++ using the Qt4 library, has a user-friendly graphical user interface, and is available for several flavors of Linux, Windows and MacOS. PMID:22477783

An infinite swampland of U(1) charge spectra in 6D supergravity theories

NASA Astrophysics Data System (ADS)

Taylor, Washington; Turner, Andrew P.

2018-06-01

We analyze the anomaly constraints on 6D supergravity theories with a single abelian U(1) gauge factor. For theories with charges restricted to q = ±1 , ±2 and no tensor multiplets, anomaly-free models match those models that can be realized from F-theory compactifications almost perfectly. For theories with tensor multiplets or with larger charges, the F-theory constraints are less well understood. We show, however, that there is an infinite class of distinct massless charge spectra in the "swampland" of theories that satisfy all known quantum consistency conditions but do not admit a realization through F-theory or any other known approach to string compactification. We also compare the spectra of charged matter in abelian theories with those that can be realized from breaking nonabelian SU(2) and higher rank gauge symmetries.

Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

NASA Astrophysics Data System (ADS)

Shchekin, Alexander K.; Lebedeva, Tatiana S.

2017-03-01

A numerical study of size-dependent effects in the thermodynamics of a small droplet formed around a solid nanoparticle has been performed within the square-gradient density functional theory. The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account with the help of the Lennard-Jones part of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for equilibrium droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core without molecular potential, and a core with joint action of the Coulomb and molecular potentials. The appearance of stable equilibrium droplets even in the absence of the electric charge has been commented. As a next step, the capillary, disjoining pressure, and electrostatic contributions to the condensate chemical potential have been considered and compared with the predictions of classical thermodynamics in a wide range of values of the droplet and the particle equimolecular radii. With the help of the found dependence of the condensate chemical potential in droplet on the droplet size, the activation barrier for nucleation on uncharged and charged particles has been computed as a function of the vapor supersaturation. Finally, the work of droplet formation and the work of wetting the particle have been found as functions of the droplet size.

Coarse-grained density functional theories for metallic alloys: Generalized coherent-potential approximations and charge-excess functional theory

NASA Astrophysics Data System (ADS)

Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.

2008-04-01

The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the

Space and surface charge behavior analysis of charge-eliminated polymer films

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

Oda, Tetsuji; Takashima, Kazunori; Ichiyama, Shinichiro

1995-12-31

Charge behavior of corona-charged or charge eliminated polymer films being dipped in the city water were studied. They were polytetrafluoroethylene (PTFE teflon{trademark}), polypropylene (PP), low density or high density polyethylene (LDPE or HDPE) thin films which are as grown (native) or plasma-processed. The plasma processing at low pressure was tested as antistatic processing. Charge elimination was done by being dipped in alcohol or city water. TSDC analysis and surface charge profile measurement were done for both charged and charge eliminated polymer films. Surface charge density of plasma processed polymer films just after corona charging is roughly the same as thatmore » of an original film. There is little difference between surface charge density profile of a native film and that of a plasma processed film. A large hetero current peak of TSDC was observed at room temperature for a processed film. It was found that the hetero peak disappears after charge elimination process. A pressure pulse wave method by using a pulse-driven piezoelectric PVDF polymer film as a piezoelectric actuator was newly developed to observe real space charge distribution. A little difference of internal space charge distribution between the plasma processed film and the native one after corona charging is found.« less

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

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2016-09-12

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

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

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

Weck, Philippe F.; Kim, Eunja

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

Bipolaronic charge density waves, polaronic spin density waves and high Tc superconductivity

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

Aubry, S.

1992-01-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call spin resonant bipolaron''. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

Bipolaronic charge density waves, polaronic spin density waves and high {Tc} superconductivity

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

Aubry, S.

1992-09-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call ``spin resonant bipolaron``. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

A comparative analysis of alpha-decay half-lives for even-even 178Pb to 234U isotopes

NASA Astrophysics Data System (ADS)

Hosseini, S. S.; Hassanabadi, H.; Zarrinkamar, S.

2018-02-01

The feasibility for the alpha decay from the even-even transitions of 178Pb to 234U isotopes has been studied within the Coulomb and proximity potential model (CPPM). The alpha decay half-lives are considered from different theoretical approaches using Semi-empirical formula of Poenaru et al. (SemFIS), the Universal Decay law (UDL) of Qi et al., Akrawy-Dorin formula of Akrawy and Poenaru (ADF), the Scaling law of Brown (SLB) and the Scaling Law of Horoi et al. (SLH). The numerical results obtained by the CPPM and compared with other method as well the experimental data.

U.S. Department of Energy's EV Everywhere Workplace Charging Challenge, Mid-Program Review: Employees Plug In

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

2015-12-01

This Program Review takes an unprecedented look at the state of workplace charging in the United States -- a report made possible by U.S. Department of Energy leadership and valuable support from our partners as they share their progress in developing robust workplace charging programs. Through the Workplace Charging Challenge, more than 250 participants are accelerating the development the nation's worksite PEV charging infrastructure and are supporting cleaner, more convenient transportation options within their communities. Challenge partners are currently providing access to PEV charging stations at more than 440 worksites across the country and are influencing countless other organizations tomore » do the same.« less

Effect of pristine graphene incorporation on charge storage mechanism of three-dimensional graphene oxide: superior energy and power density retention

PubMed Central

Singh, Kiran Pal; Bhattacharjya, Dhrubajyoti; Razmjooei, Fatemeh; Yu, Jong-Sung

2016-01-01

In the race of gaining higher energy density, carbon’s capacity to retain power density is generally lost due to defect incorporation and resistance increment in carbon electrode. Herein, a relationship between charge carrier density/charge movement and supercapacitance performance is established. For this purpose we have incorporated the most defect-free pristine graphene into defective/sacrificial graphene oxide. A unique co-solvent-based technique is applied to get a homogeneous suspension of single to bi-layer graphene and graphene oxide. This suspension is then transformed into a 3D composite structure of pristine graphene sheets (GSs) and defective N-doped reduced graphene oxide (N-RGO), which is the first stable and homogenous 3D composite between GS and RGO to the best of our knowledge. It is found that incorporation of pristine graphene can drastically decrease defect density and thus decrease relaxation time due to improved associations between electrons in GS and ions in electrolyte. Furthermore, N doping is implemented selectively only on RGO and such doping is shown to improve the charge carrier density of the composite, which eventually improves the energy density. After all, the novel 3D composite structure of N-RGO and GS greatly improves energy and power density even at high current density (20 A/g). PMID:27530441

Phase slip process and charge density wave dynamics in a one dimensional conductor

NASA Astrophysics Data System (ADS)

Habiballah, N.; Zouadi, M.; Arbaoui, A.; Qjani, M.; Dumas, J.

In this paper, we study the phase slip effect on the charge density wave (CDW) dynamics in a one-dimensional conductor in the weak pinning limit. A considerable enhancement of JCDW is observed in the presence of phase slips. In addition, a spatial dependence of the CDW current density JCDW is also studied showing that a decrease of JCDW with distance from the current contact occurs. The results are discussed in terms the relationship between additional phase slips and the mobility of phase dislocations nucleated at electrical contacts.

Determination of Charge-Carrier Mobility in Disordered Thin-Film Solar Cells as a Function of Current Density

NASA Astrophysics Data System (ADS)

Mäckel, Helmut; MacKenzie, Roderick C. I.

2018-03-01

Charge-carrier mobility is a fundamental material parameter, which plays an important role in determining solar-cell efficiency. The higher the mobility, the less time a charge carrier will spend in a device and the less likely it is that it will be lost to recombination. Despite the importance of this physical property, it is notoriously difficult to measure accurately in disordered thin-film solar cells under operating conditions. We, therefore, investigate a method previously proposed in the literature for the determination of mobility as a function of current density. The method is based on a simple analytical model that relates the mobility to carrier density and transport resistance. By revising the theoretical background of the method, we clearly demonstrate what type of mobility can be extracted (constant mobility or effective mobility of electrons and holes). We generalize the method to any combination of measurements that is able to determine the mean electron and hole carrier density, and the transport resistance at a given current density. We explore the robustness of the method by simulating typical organic solar-cell structures with a variety of physical properties, including unbalanced mobilities, unbalanced carrier densities, and for high or low carrier trapping rates. The simulations reveal that near VOC and JSC , the method fails due to the limitation of determining the transport resistance. However, away from these regions (and, importantly, around the maximum power point), the method can accurately determine charge-carrier mobility. In the presence of strong carrier trapping, the method overestimates the effective mobility due to an underestimation of the carrier density.

Equilibrium charge state distributions of Ni, Co, and Cu beams in molybdenum foil at 2 MeV/u

NASA Astrophysics Data System (ADS)

Gastis, Panagiotis; Perdikakis, George; Robertson, Daniel; Bauder, Will; Skulski, Michael; Collon, Phillipe; Anderson, Tyler; Ostdiek, Karen; Aprahamian, Ani; Lu, Wenting; Almus, Robert

2015-10-01

The charge states of heavy-ions are important for the study of nuclear reactions in inverse kinematics when electromagnetic recoil mass spectrometers are used. The passage of recoil products through a material, like the windows of gas cells or charge state boosters, results a charge state distribution (CSD) in the exit. This distribution must be known for the extraction of any cross section since only few charge-state can be transmitted through a magnetic separator separator for a given setting. The calculation of CSDs for heavy ions is challenging. Currently we rely on semi-empirical models with unknown accuracy for ion/target combinations in the Z > 20 region. In the present study were measured the CSDs of the stable 60Ni, 59Co, and 63Cu beams while passing through a 1 μm molybdenum foil. The beam energies were 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u for the 60Ni, 59Co, and 63Cu respectively. The results of this study mainly check the accuracy of the semi-empirical models used by the program LISE++, on calculating CSDs for ion/target combinations of Z > 20. In addition, other empirical models on calculating mean charge states were compared and checked.

Effect of Current Density and Plating Time on Cu Electroplating in TSV and Low Alpha Solder Bumping

NASA Astrophysics Data System (ADS)

Jung, Do-Hyun; Sharma, Ashutosh; Kim, Keong-Heum; Choo, Yong-Chul; Jung, Jae-Pil

2015-03-01

In this study, copper filling in through-silicon via (TSV) by pulse periodic reverse electroplating and low alpha solder bumping on Cu-filled TSVs was investigated. The via diameter and depth of TSV were 60 and 120 µm, respectively. The experimental results indicated that the thickness of electrodeposited copper layer increased with increasing cathodic current density and plating time. The electroplated Cu in TSV showed a typical bottom-up filling. A defectless, complete, and fast 100% Cu-filled TSV was achieved at cathodic and anodic current densities of -8 and 16 mA/cm2 for a plating time of 4 h, respectively. A sound low alpha solder ball, Sn-1.0 wt.% Ag-0.5 wt.% Cu (SAC 105) with a diameter of 83 µm and height of 66 µm was reflow processed at 245 °C on Cu-filled TSV. The Cu/solder joint interface was subjected to high temperature aging at 85 °C for 150 h, which showed an excellent bonding characteristic with minimum Cu-Sn intermetallic compounds growth.

Inhibitors of the alpha-ketoglutarate dehydrogenase complex alter [1-13C]glucose and [U-13C]glutamate metabolism in cerebellar granule neurons.

PubMed

Santos, Sónia Sá; Gibson, Gary E; Cooper, Arthur J L; Denton, Travis T; Thompson, Charles M; Bunik, Victoria I; Alves, Paula M; Sonnewald, Ursula

2006-02-15

Diminished activity of the alpha-ketoglutarate dehydrogenase complex (KGDHC), an important component of the tricarboxylic acid (TCA) cycle, occurs in several neurological diseases. The effect of specific KGDHC inhibitors [phosphonoethyl ester of succinyl phosphonate (PESP) and the carboxy ethyl ester of succinyl phosphonate (CESP)] on [1-13C]glucose and [U-13C]glutamate metabolism in intact cerebellar granule neurons was investigated. Both inhibitors decreased formation of [4-13C]glutamate from [1-13C]glucose, a reduction in label in glutamate derived from [1-13C]glucose/[U-13C]glutamate through a second turn of the TCA cycle and a decline in the amounts of gamma-aminobutyric acid (GABA), aspartate, and alanine. PESP decreased formation of [U-13C]aspartate and total glutathione, whereas CESP decreased concentrations of valine and leucine. The findings are consistent with decreased KGDHC activity; increased alpha-ketoglutarate formation; increased transamination of alpha-ketoglutarate with valine, leucine, and GABA; and new equilibrium position of the aspartate aminotransferase reaction. Overall, the findings also suggest that some carbon derived from alpha-ketoglutarate may bypass the block in the TCA cycle at KGDHC by means of the GABA shunt and/or conversion of valine to succinate. The results suggest the potential of succinyl phosphonate esters for modeling the biochemical and pathophysiological consequences of reduced KGDHC activity in brain diseases.

Stability of charged density waves in InAs nanowires in an external magnetic field

NASA Astrophysics Data System (ADS)

Zhukov, A. A.; Volk, Ch; Winden, A.; Hardtdegen, H.; Schäpers, Th

2017-11-01

We report on magnetotransport measurements at T=4.2 K in a high-quality InAs nanowire (R_wire ∼ 20 kΩ) in the presence of the charged tip of an atomic force microscope serving as a mobile gate. We demonstrate the crucial role of the external magnetic field on the amplitude of the charge density waves with a wavelength of 0.8 μm. The observed suppression rate of their amplitude is similar or slightly higher than the one for weak localization correction in our investigated InAs nanowire.

New density estimation methods for charged particle beams with applications to microbunching instability

NASA Astrophysics Data System (ADS)

Terzić, Balša; Bassi, Gabriele

2011-07-01

In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009); PRABFM1098-440210.1103/PhysRevSTAB.12.080704G. Bassi and B. Terzić, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.080704], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

The generalization of charged AdS black hole specific volume and number density

NASA Astrophysics Data System (ADS)

Wang, Zi-Liang; He, Miao; Fang, Chao; Sun, Dao-Quan; Deng, Jian-Bo

2017-04-01

In this paper, by proposing a generalized specific volume, we restudy the P- V criticality of charged AdS black holes in the extended phase space. The results show that most of the previous conclusions can be generalized without change, but the ratio {\\tilde{ρ }}_c should be 3 {\\tilde{α }}/16 in general case. Further research on the thermodynamical phase transition of black hole leads us to a natural interpretation of our assumption, and more black hole properties can be generalized. Finally, we study the number density for charged AdS black hole in higher dimensions, the results show the necessity of our assumption.

Irradiated microstructure of U-10Mo monolithic fuel plate at very high fission density

NASA Astrophysics Data System (ADS)

Gan, J.; Miller, B. D.; Keiser, D. D.; Jue, J. F.; Madden, J. W.; Robinson, A. B.; Ozaltun, H.; Moore, G.; Meyer, M. K.

2017-08-01

Monolithic U-10Mo alloy fuel plates with Al-6061 cladding are being developed for use in research and test reactors as low enrichment fuel (<20% U-235 enrichment) as a result of its high uranium loading capacity compared to that of U-7Mo dispersion fuel. These fuel plates contain a Zr diffusion barrier between the U-10Mo fuel and Al-6061 cladding that suppresses the interaction between the U-Mo fuel foil and Al alloy cladding that is known to be problematic under irradiation. Different methods have been employed to fabricate monolithic fuel plates, including hot-rolling with no cold-rolling. L1P09T is a hot-rolled fuel plate irradiated to high fission density in the RERTR-9B experiment. This paper discusses the TEM characterization results for this U-10Mo/Zr/Al6061 monolithic fuel plate (∼59% U-235 enrichment) irradiated in Advanced Test Reactor at Idaho National Laboratory with an unprecedented high local fission density of 9.8E+21 fissions/cm3. The calculated fuel foil centerline temperature at the beginning of life and the end of life is 141 and 194 °C, respectively. TEM lamellas were prepared using focus ion beam lift-out technique. The estimated U-Mo fuel swelling, based on the fuel foil thickness change from SEM, is approximately 76%. Large bubbles (>1 μm) are distributed evenly in U-Mo and interlink of these bubbles is evident. The average size of subdivided grains at this fission density appears similar to that at 5.2E+21 fissions/cm3. The measured average Mo and Zr content in the fuel matrix is ∼30 at% and ∼7 at%, respectively, in general agreement with the calculated Mo and Zr from fission density.

Influence of defects on the charge density wave of ([SnSe] 1+δ) 1(VSe 2) 1 ferecrystals

DOE PAGES

Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey; ...

2015-07-14

A series of ferecrystalline compounds ([SnSe] 1+δ) 1(VSe 2) 1 with varying Sn/V ratios were synthesized using the modulated elemental reactant technique. Temperature-dependent specific heat data reveal a phase transition at 102 K, where the heat capacity changes abruptly. An abrupt increase in electrical resistivity occurs at the same temperature, correlated with an abrupt increase in the Hall coefficient. Combined with the magnitude and nature of the specific heat discontinuity, this suggests that the transition is similar to the charge density wave transitions in transition metal dichalcogenides. An ordered intergrowth was formed over a surprisingly wide compositional range of Sn/Vmore » ratios of 0.89 ≤ 1 + δ ≤ 1.37. X-ray diffraction and transmission electron microscopy reveal the formation of various volume defects in the compounds in response to the nonstoichiometry. The electrical resistivity and Hall coefficient data of samples with different Sn/V ratios show systematic variation in the carrier concentration with the Sn/V ratio. There is no significant change in the onset temperature of the charge density wave transition, only a variation in the carrier densities before and after the transition. Given the sensitivity of the charge density wave transitions of transition metal dichalcogenides to variations in composition, it is very surprising that the charge density wave transition observed at 102 K for ([SnSe] 1.15) 1(VSe 2) 1 is barely influenced by the nonstoichiometry and structural defects. As a result, this might be a consequence of the two-dimensional nature of the structurally independent VSe 2 layers.« less

Charged-particle emission tomography

NASA Astrophysics Data System (ADS)

Ding, Yijun

Conventional charged-particle imaging techniques--such as autoradiography-- provide only two-dimensional (2D) images of thin tissue slices. To get volumetric information, images of multiple thin slices are stacked. This process is time consuming and prone to distortions, as registration of 2D images is required. We propose a direct three-dimensional (3D) autoradiography technique, which we call charged-particle emission tomography (CPET). This 3D imaging technique enables imaging of thick sections, thus increasing laboratory throughput and eliminating distortions due to registration. In CPET, molecules or cells of interest are labeled so that they emit charged particles without significant alteration of their biological function. Therefore, by imaging the source of the charged particles, one can gain information about the distribution of the molecules or cells of interest. Two special case of CPET include beta emission tomography (BET) and alpha emission tomography (alphaET), where the charged particles employed are fast electrons and alpha particles, respectively. A crucial component of CPET is the charged-particle detector. Conventional charged-particle detectors are sensitive only to the 2-D positions of the detected particles. We propose a new detector concept, which we call particle-processing detector (PPD). A PPD measures attributes of each detected particle, including location, direction of propagation, and/or the energy deposited in the detector. Reconstruction algorithms for CPET are developed, and reconstruction results from simulated data are presented for both BET and alphaET. The results show that, in addition to position, direction and energy provide valuable information for 3D reconstruction of CPET. Several designs of particle-processing detectors are described. Experimental results for one detector are discussed. With appropriate detector design and careful data analysis, it is possible to measure direction and energy, as well as position of each

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

Absence of ballistic charge transport in the half-filled 1D Hubbard model

NASA Astrophysics Data System (ADS)

Carmelo, J. M. P.; Nemati, S.; Prosen, T.

2018-05-01

Whether in the thermodynamic limit of lattice length L → ∞, hole concentration mηz = - 2 Sηz/L = 1 -ne → 0, nonzero temperature T > 0, and U / t > 0 the charge stiffness of the 1D Hubbard model with first neighbor transfer integral t and on-site repulsion U is finite or vanishes and thus whether there is or there is no ballistic charge transport, respectively, remains an unsolved and controversial issue, as different approaches yield contradictory results. (Here Sηz = - (L -Ne) / 2 is the η-spin projection and ne =Ne / L the electronic density.) In this paper we provide an upper bound on the charge stiffness and show that (similarly as at zero temperature), for T > 0 and U / t > 0 it vanishes for mηz → 0 within the canonical ensemble in the thermodynamic limit L → ∞. Moreover, we show that at high temperature T → ∞ the charge stiffness vanishes as well within the grand-canonical ensemble for L → ∞ and chemical potential μ →μu where (μ -μu) ≥ 0 and 2μu is the Mott-Hubbard gap. The lack of charge ballistic transport indicates that charge transport at finite temperatures is dominated by a diffusive contribution. Our scheme uses a suitable exact representation of the electrons in terms of rotated electrons for which the numbers of singly occupied and doubly occupied lattice sites are good quantum numbers for U / t > 0. In contrast to often less controllable numerical studies, the use of such a representation reveals the carriers that couple to the charge probes and provides useful physical information on the microscopic processes behind the exotic charge transport properties of the 1D electronic correlated system under study.

Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2016-02-09

A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

Pion single and double charge exchange in the resonance region: Dynamical corrections

NASA Astrophysics Data System (ADS)

Johnson, Mikkel B.; Siciliano, E. R.

1983-04-01

We consider pion-nucleus elastic scattering and single- and double-charge-exchange scattering to isobaric analog states near the (3,3) resonance within an isospin invariant framework. We extend previous theories by introducing terms into the optical potential U that are quadratic in density and consistent with isospin invariance of the strong interaction. We study the sensitivity of single and double charge exchange angular distributions to parameters of the second-order potential both numerically, by integrating the Klein-Gordon equation, and analytically, by using semiclassical approximations that explicate the dependence of the exact numerical results to the parameters of U. The magnitude and shape of double charge exchange angular distributions are more sensitive to the isotensor term in U than has been hitherto appreciated. An examination of recent experimental data shows that puzzles in the shape of the 18O(π+, π-)18Ne angular distribution at 164 MeV and in the A dependence of the forward double charge exchange scattering on 18O, 26Mg, 42Ca, and 48Ca at the same energy may be resolved by adding an isotensor term in U. NUCLEAR REACTIONS Scattering theory for elastic, single-, and double-charge-exchange scattering to IAS in the region of the P33 resonance. Second-order effects on charge-exchange calculations of σ(A, θ).

Nanoscale measurement of Nernst effect in two-dimensional charge density wave material 1T-TaS 2

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

Wu, Stephen M.; Luican-Mayer, Adina; Bhattacharya, Anand

Advances in nanoscale material characterization on two-dimensional van der Waals layered materials primarily involve their optical and electronic properties. The thermal properties of these materials are harder to access due to the difficulty of thermal measurements at the nanoscale. In this work, we create a nanoscale magnetothermal device platform to access the basic out-of-plane magnetothermal transport properties of ultrathin van der Waals materials. Specifically, the Nernst effect in the charge density wave transition metal dichalcogenide 1T-TaS 2 is examined on nano-thin flakes in a patterned device structure. It is revealed that near the commensurate charge density wave (CCDW) to nearlymore » commensurate charge density wave (NCCDW) phase transition, the polarity of the Nernst effect changes. Since the Nernst effect is especially sensitive to changes in the Fermi surface, this suggests that large changes are occurring in the out-of-plane electronic structure of 1T-TaS 2, which are otherwise unresolved in just in-plane electronic transport measurements. This may signal a coherent evolution of out-of-plane stacking in the CCDW! NCCDW transition.« less

The maximal amount of dietary alpha-tocopherol intake in U.S. adults (NHANES 2001-2002).

PubMed

Gao, Xiang; Wilde, Parke E; Lichtenstein, Alice H; Bermudez, Odilia I; Tucker, Katherine L

2006-04-01

The current study was designed to determine the maximal amount of alpha-tocopherol intake obtained from food in the U.S. diet, and to examine the effect of different food group intakes on this amount. Data from 2138 men and 2213 women aged >18 y were obtained from the National Health and Nutrition Examination Survey (NHANES) 2001-2002. Linear programming was used to generate diets with maximal alpha-tocopherol intake, with the conditions of meeting the recommended daily allowances or adequate intakes for a set of nutrients, sodium and fat recommendations, and energy limits, and that were compatible with the observed dietary patterns in the population. With food use and energy constraints in models, diets formulated by linear programming provided 19.3-24.9 mg alpha-tocopherol for men and women aged 19-50 or >50 y. These amounts decreased to 15.4-19.9 mg with the addition of the sodium, dietary reference intake, and fat constraints. The relations between maximal alpha-tocopherol intake and food group intakes were influenced by total fat restrictions. Although meeting current recommendations (15 mg/d) appears feasible for individuals, dramatic dietary changes that include greater intakes of nuts and seeds, and fruit and vegetables, are needed. Careful selection of the highest vitamin E source foods within these groups could further increase the likelihood of meeting the current recommended daily allowance.

Charge Dynamics in near-Surface, Variable-Density Ensembles of Nitrogen-Vacancy Centers in Diamond.

PubMed

Dhomkar, Siddharth; Jayakumar, Harishankar; Zangara, Pablo R; Meriles, Carlos A

2018-06-13

Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond surface. Using multicolor confocal microscopy, here we show that near-surface point defects arising from high-density ion implantation dramatically increase the ionization and recombination rates of shallow NVs compared to those in bulk diamond. Further, we find that these rates grow linearly, not quadratically, with laser intensity, indicative of single-photon processes enabled by NV state mixing with other defect states. Accompanying these findings, we observe NV ionization and recombination in the dark, likely the result of charge transfer to neighboring traps. Despite the altered charge dynamics, we show that one can imprint rewritable, long-lasting patterns of charged-initialized, near-surface NVs over large areas, an ability that could be exploited for electrochemical biosensing or to optically store digital data sets with subdiffraction resolution.

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

PubMed

Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

2016-11-25

The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density.

PubMed

He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

2015-02-07

Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m(-2), which is 2.6 times as much as that of the pure polydimethylsiloxane film.

Constraints on rapidity-dependent initial conditions from charged-particle pseudorapidity densities and two-particle correlations

NASA Astrophysics Data System (ADS)

Ke, Weiyao; Moreland, J. Scott; Bernhard, Jonah E.; Bass, Steffen A.

2017-10-01

We study the initial three-dimensional spatial configuration of the quark-gluon plasma (QGP) produced in relativistic heavy-ion collisions using centrality and pseudorapidity-dependent measurements of the medium's charged particle density and two-particle correlations. A cumulant-generating function is first used to parametrize the rapidity dependence of local entropy deposition and extend arbitrary boost-invariant initial conditions to nonzero beam rapidities. The model is then compared to p +Pb and Pb + Pb charged-particle pseudorapidity densities and two-particle pseudorapidity correlations and systematically optimized using Bayesian parameter estimation to extract high-probability initial condition parameters. The optimized initial conditions are then compared to a number of experimental observables including the pseudorapidity-dependent anisotropic flows, event-plane decorrelations, and flow correlations. We find that the form of the initial local longitudinal entropy profile is well constrained by these experimental measurements.

Long-term diffusion of U(VI) in bentonite: Dependence on density

DOE PAGES

Joseph, Claudia; Mibus, Jens; Trepte, Paul; ...

2016-10-12

As a contribution to the safety assessment of nuclear waste repositories, U(VI) diffusion through the potential buffer material MX-80 bentonite was investigated at three clay dry densities over six years. Synthetic MX-80 model pore water was used as background electrolyte. Speciation calculations showed that Ca 2UO 2(CO 3) 3(aq) was the main U(VI) species. The in- and out-diffusion of U(VI) was investigated separately. U(VI) diffused about 3 mm, 1.5 mm, and 1 mm into the clay plug at ρ = 1.3, 1.6, and 1.9 g/cm 3, respectively. No through-diffusion of the U(VI) tracer was observed. However, leaching of natural uraniummore » contained in the clay occurred and uranium was detected in all receiving reservoirs. As expected, the effective and apparent diffusion coefficients, D e and D a, decreased with increasing dry density. The D a values for the out-diffusion of natural U(VI) were in good agreement with previously determined values. Surprisingly, D a values for the in-diffusion of U(VI) were about two orders of magnitude lower than values obtained in short-term in-diffusion experiments reported in the literature. Some potential reasons for this behavior that were evaluated are changes of the U(VI) speciation within the clay (precipitation, reduction) or changes of the clay porosity and pore connectivity with time. By applying Archie's law and the extended Archie's law, it was estimated that a significantly smaller effective porosity must be present for the long-term in-diffusion of U(VI). Finally, the results suggest that long-term studies of key transport phenomena may reveal additional processes that can directly impact long-term repository safety assessments.« less

Resolution of G(s)alpha and G(q)alpha/G(11)alpha proteins in membrane domains by two-dimensional electrophoresis: the effect of long-term agonist stimulation.

PubMed

Matousek, P; Novotný, J; Svoboda, P

2004-01-01

Low-density membrane-domain fractions were prepared from S49 lymphoma cells and clone e2m11 of HEK293 cells expressing a large number of thyrotropin-releasing hormone receptor (TRH-R) and G(11)alpha by flotation on sucrose density gradients. The intact cell structure was broken by detergent-extraction, alkaline-treatment or drastic homogenization. Three types of low-density membranes were resolved by two-dimensional electrophoresis and analyzed for G(s)alpha (S49) or G(q)alpha/G11) (e2m11) content. Four individual immunoblot signals of Gsalpha protein were identified in S49 lymphoma cells indicating complete resolution of the long G(s)alpha L+/-ser and short G(s)alpha S+/-ser variants of G(s)alpha. All these were diminished by prolonged agonist (isoprenaline) stimulation. In e2m11-HEK cells, five different immunoblot signals were detected indicating post-translational modification of G proteins of G(q)alpha/G(11)alpha family. The two major spots corresponding to exogenously (over)expressed G(11)alpha and endogenous G(q)alpha were reduced; the minor spots diminished by hormonal stimulation. Parallel analysis by silver staining of the total protein content indicated that no major changes in protein composition occurred under these conditions. Our data thus indicate that agonist-stimulation of target cells results in down-regulation of all different members of G(s) and G(q)/G(11) families. This agonist-specific effect may be demonstrated in crude membrane as well as domain/raft preparations and it is not accompanied by changes in overall protein composition.

Growth and Characterization of alpha-PbO for Room Temperature Radiation Detection

NASA Astrophysics Data System (ADS)

Ford, Erin Leigh

A global trading structure and high throughput of shipping containers into ports around the world increases the chance of nuclear terrorism via cargo containers. Harmless radioactive sources confuse and impede detection of the materials that pose a real threat, making spectroscopy difficult and requiring detectors with high resolution. The current methods that are used to check containers in ports have security flaws, and only 5% of all shipping containers are checked. The development of semiconductor gamma-ray detectors is one of the protocols being advanced to alleviate this risk because they can function at room temperature and they are cost effective, easily produced, and have high resolution. This dissertation has addressed the current lack of "perfect" room temperature detector materials by investigating alpha-PbO, a novel material in this field. This includes the development of a growth process for alpha-PbO thin films, as well as its structural and performance characterization as a detector material. Because we intend alpha-PbO to be a photoconductive detector, it should have certain properties. A photoconductive detector consists of a highly resistive material with a voltage bias across it. It absorbs incident gamma-rays, creating electron-hole pairs that provide a signal. To function well, it must have a high atomic number and a high density in order to absorb high-energy photons via the photoelectric effect. It should also have a large resistivity and a wide band gap to avoid large leakage currents at room temperature. Finally, it must have good charge carrier transport properties and detector resolution in order to be able to determine the characteristic energy peaks of the radiation-emitting source. We chose alpha-PbO because it has a very high Z and a very high density and a band gap in the correct range. It also has a rich history of use as a photoconductor that reaches back to the 1950s. Numerous methods have been used to grow thin films of alpha

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones.

PubMed

Sancho-García, J C

2012-05-07

A set of N-heteroquinones, deriving from oligoacenes, have been recently proposed as n-type organic semiconductors with high electron mobilities in thin-film transistors. Generally speaking, this class of compounds self-assembles in neighboring π-stacks linked by weak hydrogen bonds. We aim at theoretically characterizing here the sequential charge transport (hopping) process expected to take place across these arrays of molecules. To do so, we need to accurately address the preferred packing of these materials simultaneously to single-molecule properties related to charge-transfer events, carefully employing dispersion-corrected density functional theory methods to accurately extract the key molecular parameters governing this phenomenon at the nanoscale. This study confirms the great deal of interest around these compounds, since controlled functionalization of model molecules (i.e., pentacene) allows to efficiently tune the corresponding charge mobilities, and the capacity of modern quantum-chemical methods to predict it after rationalizing the underlying structure-property relationships.

Charging of mesospheric particles - Implications for electron density and particle coagulation

NASA Technical Reports Server (NTRS)

Jensen, Eric J.; Thomas, Gary E.

1991-01-01

The relationship between N(e) and mesospheric aerosols near the mesopause is studied. The full distribution of charges on mesospheric aerosols is calculated, including dust and ice particles with radii ranging from 1 to 400 nm. The N(e) and ion density N(i) are obtained and ionization height profiles are calculated. The effects of dust and ice particles on N(e) and N(i) are studied for a wide range of assumed conditions. The results indicate that aerosol concentrations associated with visible polar mesospheric clouds are unlikely to cause a severe N(e) depletion. The pronounced 'bite-out' of N(e) at about 87 km in the summertime may be caused by a large concentration of small ice particles in a narrow cold layer near the mesosphere. Net negative charge on mesospheric aerosols may severely inihibit coagulation, so that mesospheric dust would not grow significantly. A higher supersaturation with respect to water vapor would be needed for heterogeneous nucleation of ice crystals.

Charge density dependent mobility of organic hole-transporters and mesoporous TiO₂ determined by transient mobility spectroscopy: implications to dye-sensitized and organic solar cells.

PubMed

Leijtens, Tomas; Lim, Jongchul; Teuscher, Joël; Park, Taiho; Snaith, Henry J

2013-06-18

Transient mobility spectroscopy (TMS) is presented as a new tool to probe the charge carrier mobility of commonly employed organic and inorganic semiconductors over the relevant range of charge densities. The charge density dependence of the mobility of semiconductors used in hybrid and organic photovoltaics gives new insights into charge transport phenomena in solid state dye sensitized solar cells. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study

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

Wen, Xiaodong; Martin, Richard L.; Roy, Lindsay E.

2012-10-21

We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO₂ (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling(SOC). The computed HSE lattice constants and band gaps of AnO₂ are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO₂ is a simple band insulator (f⁰), while PaO₂, UO₂, and NpO₂ are predicted to be Mott insulators. The remainders (PuO₂ and AmO₂) show considerablemore » O2p/An5f mixing and are classified as charge-transfer insulators. We also compare our results for UO₂, NpO₂, and PuO₂with the PBE+U, self interaction correction (SIC), and dynamic mean-field theory (DMFT) many-body approximations.« less

Transmission and reflection of charge-density wave packets in a quantum Hall edge controlled by a metal gate

NASA Astrophysics Data System (ADS)

Matsuura, Masahiro; Mano, Takaaki; Noda, Takeshi; Shibata, Naokazu; Hotta, Masahiro; Yusa, Go

2018-02-01

Quantum energy teleportation (QET) is a proposed protocol related to quantum vacuum. The edge channels in a quantum Hall system are well suited for the experimental verification of QET. For this purpose, we examine a charge-density wave packet excited and detected by capacitively coupled front gate electrodes. We observe the waveform of the charge packet, which is proportional to the time derivative of the applied square voltage wave. Further, we study the transmission and reflection behaviors of the charge-density wave packet by applying a voltage to another front gate electrode to control the path of the edge state. We show that the threshold voltages where the dominant direction is switched in either transmission or reflection for dense and sparse wave packets are different from the threshold voltage where the current stops flowing in an equilibrium state.

Anticipatory Attentional Suppression of Visual Features Indexed by Oscillatory Alpha-Band Power Increases: A High-Density Electrical Mapping Study

PubMed Central

Snyder, Adam C.; Foxe, John J.

2010-01-01

Retinotopically specific increases in alpha-band (~10 Hz) oscillatory power have been strongly implicated in the suppression of processing for irrelevant parts of the visual field during the deployment of visuospatial attention. Here, we asked whether this alpha suppression mechanism also plays a role in the nonspatial anticipatory biasing of feature-based attention. Visual word cues informed subjects what the task-relevant feature of an upcoming visual stimulus (S2) was, while high-density electroencephalographic recordings were acquired. We examined anticipatory oscillatory activity in the Cue-to-S2 interval (~2 s). Subjects were cued on a trial-by-trial basis to attend to either the color or direction of motion of an upcoming dot field array, and to respond when they detected that a subset of the dots differed from the majority along the target feature dimension. We used the features of color and motion, expressly because they have well known, spatially separated cortical processing areas, to distinguish shifts in alpha power over areas processing each feature. Alpha power from dorsal regions increased when motion was the irrelevant feature (i.e., color was cued), and alpha power from ventral regions increased when color was irrelevant. Thus, alpha-suppression mechanisms appear to operate during feature-based selection in much the same manner as has been shown for space-based attention. PMID:20237273

Flocculation of Clay Colloids Induced by Model Polyelectrolytes: Effects of Relative Charge Density and Size.

PubMed

Sakhawoth, Yasine; Michot, Laurent J; Levitz, Pierre; Malikova, Natalie

2017-10-06

Flocculation and its tuning are of utmost importance in the optimization of several industrial protocols in areas such as purification of waste water and civil engineering. Herein, we studied the polyelectrolyte-induced flocculation of clay colloids on a model system consisting of purified clay colloids of well-defined size fractions and ionene polyelectrolytes presenting regular and tunable chain charge density. To characterize ionene-induced clay flocculation, we turned to the combination of light absorbance (turbidity) and ζ-potential measurements, as well as adsorption isotherms. Our model system allowed us to identify the exact ratio of positive and negative charges in clay-ionene mixtures, the (c+/c-) ratio. For all samples studied, the onset of efficient flocculation occurred consistently at c+/c- ratios significantly below 1, which indicated the formation of highly ionene-deficient aggregates. At the same time, the ζ-potential measurements indicated an apparent zero charge on such aggregates. Thus, the ζ-potential values could not provide the stoichiometry inside the clay-ionene aggregates. The early onset of flocculation in clay-ionene mixtures is reminiscent of the behavior of multivalent salts and contrasts that of monovalent salts, for which a large excess amount of ions is necessary to achieve flocculation. Clear differences in the flocculation behavior are visible as a function of the ionene charge density, which governs the conformation of the ionene chains on the clay surface. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical Model for Volume Fraction of UC, 235U Enrichment, and Effective Density of Final U 10Mo Alloy

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

Devaraj, Arun; Prabhakaran, Ramprashad; Joshi, Vineet V.

2016-04-12

The purpose of this document is to provide a theoretical framework for (1) estimating uranium carbide (UC) volume fraction in a final alloy of uranium with 10 weight percent molybdenum (U-10Mo) as a function of final alloy carbon concentration, and (2) estimating effective 235U enrichment in the U-10Mo matrix after accounting for loss of 235U in forming UC. This report will also serve as a theoretical baseline for effective density of as-cast low-enriched U-10Mo alloy. Therefore, this report will serve as the baseline for quality control of final alloy carbon content

Superconductivity and charge density wave in ZrTe 3–xSe x

DOE PAGES

Zhu, Xiangde; Ning, Wei; Li, Lijun; ...

2016-06-02

Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe 3 when the long range CDW order is gradually suppressed. Superconducting critical temperature T c(x) in ZrTe 3–xSe x (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase inmore » Se content results in diminishing T c and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe 3 CDW order in resistivity vanishes. As a result, the electronic-scattering for high T c crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.« less

High-energy Electron Scattering and the Charge Distributions of Selected Nuclei

DOE R&D Accomplishments Database

Hahn, B.; Ravenhall, D. G.; Hofstadter, R.

1955-10-01

Experimental results are presented of electron scattering by Ca, V, Co, In, Sb, Hf, Ta, W, Au, Bi, Th, and U, at 183 Mev and (for some of the elements) at 153 Mev. For those nuclei for which asphericity and inelastic scattering are absent or unimportant, i.e., Ca, V, Co, In, Sb, Au, and Bi, a partial wave analysis of the Dirac equation has been performed in which the nuclei are represented by static, spherically symmetric charge distributions. Smoothed uniform charge distributions have been assumed; these are characterized by a constant charge density in the central region of the nucleus, with a smoothed-our surface. Essentially two parameters can be determined, related to the radium and to the surface thickness. An examination of the Au experiments show that the functional forms of the surface are not important, and that the charge density in the central regions is probably fairly flat, although it cannot be determined very accurately.

Donation and back-donation analyzed through a charge transfer model based on density functional theory.

PubMed

Orozco-Valencia, Ulises; Gázquez, José L; Vela, Alberto

2017-07-01

The net charge transfer process that occurs between two species, A and B, interacting with each other, may be decomposed into two processes: one in which A receives charge from B, which can be identified as the electrophilic channel for A or the nucleophilic channel for B, and a second in which A donates charge to B, which can be identified as the nucleophilic channel for A or the electrophilic channel for B. By determining the amount of charge associated with both processes through the minimization of the interaction energy associated with each case, the expressions for the amount of charge involved in each case can be expressed in terms of the directional chemical potentials and the hardnesses of the interacting species. The correlation between the charges obtained for the interaction between phosphine ligands of the type PRR'R'' and Ni, and the A 1 carbonyl stretching frequency provides support for their interpretation as measures of the electrophilicity and nucleophilicity of a chemical species, and, at the same time, allows one to describe the donation and back-donation processes in terms of the density functional theory of chemical reactivity.

Irradiated microstructure of U-10Mo monolithic fuel plate at very high fission density

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

Gan, J.; Miller, B. D.; Keiser, D. D.

Monolithic U-10Mo alloy fuel plates with Al-6061 cladding are being developed for use in research and test reactors as low enrichment fuel (< 20% U-235 enrichment) as a result of its high uranium loading capacity compared to that of U-7Mo dispersion fuel. These fuel plates contain a Zr diffusion barrier between the U-10Mo fuel and Al-6061 cladding that suppresses the interaction between the U-Mo fuel foil and Al alloy cladding that is known to be problematic under irradiation. This paper discusses the TEM results of the U-10Mo/Zr/Al6061 monolithic fuel plate (Plate ID: L1P09T, ~ 59% U-235 enrichment) irradiated in Advancedmore » Test Reactor at Idaho National Laboratory as part of RERTR-9B irradiation campaign with an unprecedented high local fission density of 9.8E+21 fissions/cm3. The calculated fuel foil centerline temperature at the beginning of life and the end of life is 141 and 194 C, respectively. A total of 5 TEM lamellas were prepared using focus ion beam lift-out technique. The estimated U-Mo fuel swelling, based on the fuel foil thickness change from SEM, is approximately 76%. Large bubbles (> 1 µm) are distributed evenly in U-Mo and interlink of these bubbles is evident. The average size of subdivided grains at this fission density appears similar to that at 5.2E+21 fissions/cm3. The measured average Mo and Zr content in the fuel matrix is ~ 30 at% and ~ 7 at%, respectively, in general agreement with the calculated Mo and Zr from fission density.« less

Local charge-density change and superconductivity: A positron study

NASA Astrophysics Data System (ADS)

Jean, Y. C.; Sundar, C. S.; Bharathi, A.; Kyle, J.; Nakanishi, H.; Tseng, P. K.; Hor, P. H.; Meng, R. L.; Huang, Z. J.; Chu, C. W.; Wang, Z. Z.; Turchi, P. E. A.; Howell, R. H.; Wachs, A. L.; Fluss, M. J.

1990-03-01

The temperature dependence between 10 and 300 K of the positron lifetime was measured in the high-temperature superconductors YBA2(Cu1-xMx)3O6+δ, where M=Zn and Ga with x=0.0 to 0.07 and δ>0.8. In the undoped and Ga-doped samples, the positron lifetime in the Bloch state, τb, was observed to decrease below Tc. In the Zn-doped samples, a dramatic x-dependent temperature variation of τb was observed: from a decrease of Tb below Tc for x=0.01 to an increase of τb for x>0.02. These new experimental results are interpreted in terms of a change in the local charge density of high-Tc oxides associated with the superconducting transition.

Schedule-dependent inhibition of hypoxia-inducible factor-1alpha protein accumulation, angiogenesis, and tumor growth by topotecan in U251-HRE glioblastoma xenografts.

PubMed

Rapisarda, Annamaria; Zalek, Jessica; Hollingshead, Melinda; Braunschweig, Till; Uranchimeg, Badarch; Bonomi, Carrie A; Borgel, Suzanne D; Carter, John P; Hewitt, Stephen M; Shoemaker, Robert H; Melillo, Giovanni

2004-10-01

We have previously shown that topotecan, a topoisomerase I poison, inhibits hypoxia-inducible factor (HIF)-1alpha protein accumulation by a DNA damage-independent mechanism. Here, we report that daily administration of topotecan inhibits HIF-1alpha protein expression in U251-HRE glioblastoma xenografts. Concomitant with HIF-1alpha inhibition, topotecan caused a significant tumor growth inhibition associated with a marked decrease of angiogenesis and expression of HIF-1 target genes in tumor tissue. These results provide a compelling rationale for testing topotecan in clinical trials to target HIF-1 in cancer patients.

A new method for evaluating radon and thoron alpha-activities per unit volume inside and outside various natural material samples by calculating SSNTD detection efficiencies for the emitted alpha-particles and measuring the resulting track densities.

PubMed

Misdaq, M A; Aitnouh, F; Khajmi, H; Ezzahery, H; Berrazzouk, S

2001-08-01

A Monte Carlo computer code for determining detection efficiencies of the CR-39 and LR-115 II solid-state nuclear track detectors (SSNTD) for alpha-particles emitted by the uranium and thorium series inside different natural material samples was developed. The influence of the alpha-particle initial energy on the SSNTD detection efficiencies was investigated. Radon (222Rn) and thoron (220Rn) alpha-activities per unit volume were evaluated inside and outside the natural material samples by exploiting data obtained for the detection efficiencies of the SSNTD utilized for the emitted alpha-particles, and measuring the resulting track densities. Results obtained were compared to those obtained by other methods. Radon emanation coefficients have been determined for some of the considered material samples.

Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: a partially perturbative density functional theory study.

PubMed

Peng, Bo; Yu, Yang-Xin

2009-10-07

The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

Determining the effective density of airborne nanoparticles using multiple charging correction in a tandem DMA/ELPI setup

NASA Astrophysics Data System (ADS)

Bau, Sébastien; Bémer, Denis; Grippari, Florence; Appert-Collin, Jean-Christophe; Thomas, Dominique

2014-10-01

Increasing numbers of workers are exposed to airborne nanoparticles, the health effects of which remain difficult to evaluate. Effective density is considered to be a key characteristic of airborne nanoparticles due to its role in particle deposition in the human respiratory tract and in the conversion of number distributions to mass distributions. Because effective density cannot be measured directly, in this study the electrical mobility and aerodynamic equivalent diameters of airborne nanoparticles were measured simultaneously (tandem DMA/ELPI). Test aerosols consisted of spherical Di-Ethyl-Hexyl-Sebacate nanoparticles produced by nebulization (PALAS AGK 2000). To take into account the presence of multiple-charged particles at the DMA outlet, a theoretical model was developed in which the successive mechanisms undergone by particles are accounted for. Using this model, it is possible to determine the proportion of each population exiting the DMA ( p = 1, 2,…,5 elementary charges) in each channel of the overall ELPI signal. Thus, particle effective density can be estimated for each population. The results indicate that using the ELPI signal alone could lead to significant misevaluation of particle effective density, with biases up to 150 %. However, when the proportion of each population is taken into account, particle effective density is determined within ±15 % of the theoretical value.

Pinning of topological solitons at extrinsic defects in a quasi one-dimensional charge density wave

NASA Astrophysics Data System (ADS)

Razzaq, Samad; Wippermann, Stefan; Tae Hwan Kim Collaboration; Han Woong Yeom Collaboration

Quasi one-dimensional (1D) electronic systems are known to exhibit exotic physical phenomena, such as, e.g., Jahn Teller distortions, charge density wave (CDW) formation and non-Fermi liquid behavior. Solitonic excitations of the charge density wave ordered ground state and associated topological edge states in atomic wires are presently the focus of increasing attention. We carried out a combined ab initio and scanning tunneling microscopy (STM) study of solitonic and non-solitonic phase defects in the In/Si(111) atomic wire array. While free solitons move too fast to be imaged directly in STM, they can become trapped at extrinsic de- fects within the wire. We discuss the detailed atomistic structure of the responsible extrinsic defects and trapped solitons. Our study highlights the key role of coupled theory-experimental investigations in order to understand also the elusive fast moving solitons. S. W. gratefully acknowledges financial support from the German Research Foundation (DFG), Grant No. FOR1700.

Efficient Suppression of Defects and Charge Trapping in High Density In-Sn-Zn-O Thin Film Transistor Prepared using Microwave-Assisted Sputter.

PubMed

Goh, Youngin; Ahn, Jaehan; Lee, Jeong Rak; Park, Wan Woo; Ko Park, Sang-Hee; Jeon, Sanghun

2017-10-25

Amorphous oxide semiconductor-based thin film transistors (TFTs) have been considered as excellent switching elements for driving active-matrix organic light-emitting diodes (AMOLED) owing to their high mobility and process compatibility. However, oxide semiconductors have inherent defects, causing fast transient charge trapping and device instability. For the next-generation displays such as flexible, wearable, or transparent displays, an active semiconductor layer with ultrahigh mobility and high reliability at low deposition temperature is required. Therefore, we introduced high density plasma microwave-assisted (MWA) sputtering method as a promising deposition tool for the formation of high density and high-performance oxide semiconductor films. In this paper, we present the effect of the MWA sputtering method on the defects and fast charge trapping in In-Sn-Zn-O (ITZO) TFTs using various AC device characterization methodologies including fast I-V, pulsed I-V, transient current, low frequency noise, and discharge current analysis. Using these methods, we were able to analyze the charge trapping mechanism and intrinsic electrical characteristics, and extract the subgap density of the states of oxide TFTs quantitatively. In comparison to conventional sputtered ITZO, high density plasma MWA-sputtered ITZO exhibits outstanding electrical performance, negligible charge trapping characteristics and low subgap density of states. High-density plasma MWA sputtering method has high deposition rate even at low working pressure and control the ion bombardment energy, resulting in forming low defect generation in ITZO and presenting high performance ITZO TFT. We expect the proposed high density plasma sputtering method to be applicable to a wide range of oxide semiconductor device applications.

Studies of Ion Beam Charge Neutralization by Ferroelectric Plasma Sources

NASA Astrophysics Data System (ADS)

Stepanov, A.; Gilson, E. P.; Grisham, L.; Davidson, R. C.

2013-10-01

Space-charge forces limit the possible transverse compression of high perveance ion beams that are used in ion-beam-driven high energy density physics applications; the minimum radius to which a beam can be focused is an increasing function of perveance. The limit can be overcome if a plasma is introduced in the beam path between the focusing element and the target in order to neutralize the space charge of the beam. This concept has been implemented on the Neutralized Drift Compression eXperiment (NDCX) at LBNL using Ferroelectric Plasma Sources (FEPS). In our experiment at PPPL, we propagate a perveance-dominated ion beam through a FEPS to study the effect of the neutralizing plasma on the beam envelope and its evolution in time. A 30-60 keV space-charge-dominated Argon beam is focused with an Einzel lens into a FEPS located at the beam waist. The beam is intercepted downstream from the FEPS by a movable Faraday cup that provides time-resolved 2D current density profiles of the beam spot on target. We report results on: (a) dependence of charge neutralization on FEPS plasma density; (b) effects on beam emittance, and (c) time evolution of the beam envelope after the FEPS pulse. Research supported by the U.S. Department of Energy.

Adsorption of benzene, toluene, and xylene by two tetramethylammonium-smectites having different charge densities

USGS Publications Warehouse

Lee, Jiunn-Fwu; Mortland, Max M.; Chiou, Cary T.; Kite, Daniel E.; Boyd, Stephen A.

1990-01-01

A high-charge smectite from Arizona [cation-exchange capacity (CEC) = 120 meq/100 g] and a low-charge smectite from Wyoming (CEC = 90 meq/100 g) were used to prepare homoionic tetramethylammonium (TMA)-clay complexes. The adsorption of benzene, toluene, and o-xylene as vapors by the dry TMA-clays and as solutes from water by the wet TMA-clays was studied. The adsorption of the organic vapors by the dry TMA-smectite samples was strong and apparently consisted of interactions with both the aluminosilicate mineral surfaces and the TMA exchange ions in the interlayers. In the adsorption of organic vapors, the closer packing of TMA ions in the dry high-charge TMA-smectite, compared with the dry low-charge TMA-smectite, resulted in a somewhat higher degree of shape-selective adsorption of benzene, toluene, and xylene. In the presence of water, the adsorption capacities of both samples for the aromatic compounds were significantly reduced, although the uptake of benzene from water by the low-charge TMA-smectite was still substantial. This lower sorption capacity was accompanied by increased shape-selectivity for the aromatic compounds. The reduction in uptake and increased selectivity was much more pronounced for the water-saturated, high-charge TMA-smectite than for the low-charge TMA-smectite. Hydration of the TMA exchange ions and/or the mineral surfaces apparently reduced the accessibility of the aromatic molecules to interlamellar regions. The resulting water-induced sieving effect was greater for the high-charge TMA-smectite due to the higher density of exchanged TMA-ions. The low-charge Wyoming TMA-smectite was a highly effective adsorbent for removing benzene from water and may be useful for purifying benzene-contaminated water.

Neutron-Induced Charged Particle Studies at LANSCE

NASA Astrophysics Data System (ADS)

Lee, Hye Young; Haight, Robert C.

2014-09-01

Direct measurements on neutron-induced charged particle reactions are of interest for nuclear astrophysics and applied nuclear energy. LANSCE (Los Alamos Neutron Science Center) produces neutrons in energy of thermal to several hundreds MeV. There has been an effort at LANSCE to upgrade neutron-induced charged particle detection technique, which follows on (n,z) measurements made previously here and will have improved capabilities including larger solid angles, higher efficiency, and better signal to background ratios. For studying cross sections of low-energy neutron induced alpha reactions, Frisch-gridded ionization chamber is designed with segmented anodes for improving signal-to-noise ratio near reaction thresholds. Since double-differential cross sections on (n,p) and (n,a) reactions up to tens of MeV provide important information on deducing nuclear level density, the ionization chamber will be coupled with silicon strip detectors (DSSD) in order to stop energetic charged particles. In this paper, we will present the status of this development including the progress on detector design, calibrations and Monte Carlo simulations. This work is funded by the US Department of Energy - Los Alamos National Security, LLC under Contract DE-AC52-06NA25396.

Centrality dependence of the pseudorapidity density distribution for charged particles in Pb-Pb collisions at √{sNN} = 5.02 TeV

NASA Astrophysics Data System (ADS)

Adam, J.; Adamová, D.; Aggarwal, M. M.; Aglieri Rinella, G.; Agnello, M.; Agrawal, N.; Ahammed, Z.; Ahmad, S.; Ahn, S. U.; Aiola, S.; Akindinov, A.; Alam, S. N.; Albuquerque, D. S. D.; Aleksandrov, D.; Alessandro, B.; Alexandre, D.; Alfaro Molina, R.; Alici, A.; Alkin, A.; Alme, J.; Alt, T.; Altinpinar, S.; Altsybeev, I.; Alves Garcia Prado, C.; An, M.; Andrei, C.; Andrews, H. A.; Andronic, A.; Anguelov, V.; Anson, C.; Antičić, T.; Antinori, F.; Antonioli, P.; Anwar, R.; Aphecetche, L.; Appelshäuser, H.; Arcelli, S.; Arnaldi, R.; Arnold, O. W.; Arsene, I. C.; Arslandok, M.; Audurier, B.; Augustinus, A.; Averbeck, R.; Azmi, M. D.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldisseri, A.; Baral, R. C.; Barbano, A. M.; Barbera, R.; Barile, F.; Barioglio, L.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartalini, P.; Barth, K.; Bartke, J.; Bartsch, E.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Batista Camejo, A.; Batyunya, B.; Batzing, P. C.; Bearden, I. G.; Beck, H.; Bedda, C.; Behera, N. K.; Belikov, I.; Bellini, F.; Bello Martinez, H.; Bellwied, R.; Beltran, L. G. E.; Belyaev, V.; Bencedi, G.; Beole, S.; Bercuci, A.; Berdnikov, Y.; Berenyi, D.; Bertens, R. A.; Berzano, D.; Betev, L.; Bhasin, A.; Bhat, I. R.; Bhati, A. K.; Bhattacharjee, B.; Bhom, J.; Bianchi, L.; Bianchi, N.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Biro, G.; Biswas, R.; Biswas, S.; Blair, J. T.; Blau, D.; Blume, C.; Bock, F.; Bogdanov, A.; Boldizsár, L.; Bombara, M.; Bonora, M.; Book, J.; Borel, H.; Borissov, A.; Borri, M.; Botta, E.; Bourjau, C.; Braun-Munzinger, P.; Bregant, M.; Broker, T. A.; Browning, T. A.; Broz, M.; Brucken, E. J.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bufalino, S.; Buhler, P.; Buitron, S. A. I.; Buncic, P.; Busch, O.; Buthelezi, Z.; Butt, J. B.; Buxton, J. T.; Cabala, J.; Caffarri, D.; Caines, H.; Caliva, A.; Calvo Villar, E.; Camerini, P.; Capon, A. A.; Carena, F.; Carena, W.; Carnesecchi, F.; Castillo Castellanos, J.; Castro, A. J.; Casula, E. A. R.; Ceballos Sanchez, C.; Cerello, P.; Cerkala, J.; Chang, B.; Chapeland, S.; Chartier, M.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Chauvin, A.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chibante Barroso, V.; Chinellato, D. D.; Cho, S.; Chochula, P.; Choi, K.; Chojnacki, M.; Choudhury, S.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Chung, S. U.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Colamaria, F.; Colella, D.; Collu, A.; Colocci, M.; Conesa Balbastre, G.; Conesa Del Valle, Z.; Connors, M. E.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortés Maldonado, I.; Cortese, P.; Cosentino, M. R.; Costa, F.; Crkovská, J.; Crochet, P.; Cruz Albino, R.; Cuautle, E.; Cunqueiro, L.; Dahms, T.; Dainese, A.; Danisch, M. C.; Danu, A.; Das, D.; Das, I.; Das, S.; Dash, A.; Dash, S.; de, S.; de Caro, A.; de Cataldo, G.; de Conti, C.; de Cuveland, J.; de Falco, A.; de Gruttola, D.; De Marco, N.; de Pasquale, S.; de Souza, R. D.; Degenhardt, H. F.; Deisting, A.; Deloff, A.; Deplano, C.; Dhankher, P.; di Bari, D.; di Mauro, A.; di Nezza, P.; di Ruzza, B.; Diaz Corchero, M. A.; Dietel, T.; Dillenseger, P.; Divià, R.; Djuvsland, Ø.; Dobrin, A.; Domenicis Gimenez, D.; Dönigus, B.; Dordic, O.; Drozhzhova, T.; Dubey, A. K.; Dubla, A.; Ducroux, L.; Duggal, A. K.; Dupieux, P.; Ehlers, R. J.; Elia, D.; Endress, E.; Engel, H.; Epple, E.; Erazmus, B.; Erhardt, F.; Espagnon, B.; Esumi, S.; Eulisse, G.; Eum, J.; Evans, D.; Evdokimov, S.; Fabbietti, L.; Fabris, D.; Faivre, J.; Fantoni, A.; Fasel, M.; Feldkamp, L.; Feliciello, A.; Feofilov, G.; Ferencei, J.; Fernández Téllez, A.; Ferreiro, E. G.; Ferretti, A.; Festanti, A.; Feuillard, V. J. G.; Figiel, J.; Figueredo, M. A. S.; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Francisco, A.; Frankenfeld, U.; Fronze, G. G.; Fuchs, U.; Furget, C.; Furs, A.; Fusco Girard, M.; Gaardhøje, J. J.; Gagliardi, M.; Gago, A. M.; Gajdosova, K.; Gallio, M.; Galvan, C. D.; Gangadharan, D. R.; Ganoti, P.; Gao, C.; Garabatos, C.; Garcia-Solis, E.; Garg, K.; Garg, P.; Gargiulo, C.; Gasik, P.; Gauger, E. F.; Gay Ducati, M. B.; Germain, M.; Ghosh, P.; Ghosh, S. K.; Gianotti, P.; Giubellino, P.; Giubilato, P.; Gladysz-Dziadus, E.; Glässel, P.; Goméz Coral, D. M.; Gomez Ramirez, A.; Gonzalez, A. S.; Gonzalez, V.; González-Zamora, P.; Gorbunov, S.; Görlich, L.; Gotovac, S.; Grabski, V.; Graczykowski, L. K.; Graham, K. L.; Greiner, L.; Grelli, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grion, N.; Gronefeld, J. M.; Grosa, F.; Grosse-Oetringhaus, J. F.; Grosso, R.; Gruber, L.; Grull, F. R.; Guber, F.; Guernane, R.; Guerzoni, B.; Gulbrandsen, K.; Gunji, T.; Gupta, A.; Gupta, R.; Guzman, I. B.; Haake, R.; Hadjidakis, C.; Hamagaki, H.; Hamar, G.; Hamon, J. C.; Harris, J. W.; Harton, A.; Hatzifotiadou, D.; Hayashi, S.; Heckel, S. T.; Hellbär, E.; Helstrup, H.; Herghelegiu, A.; Herrera Corral, G.; Herrmann, F.; Hess, B. A.; Hetland, K. F.; Hillemanns, H.; Hippolyte, B.; Hladky, J.; Horak, D.; Hosokawa, R.; Hristov, P.; Hughes, C.; Humanic, T. J.; Hussain, N.; Hussain, T.; Hutter, D.; Hwang, D. S.; Ilkaev, R.; Inaba, M.; Ippolitov, M.; Irfan, M.; Isakov, V.; Islam, M. S.; Ivanov, M.; Ivanov, V.; Izucheev, V.; Jacak, B.; Jacazio, N.; Jacobs, P. M.; Jadhav, M. B.; Jadlovska, S.; Jadlovsky, J.; Jahnke, C.; Jakubowska, M. J.; Janik, M. A.; Jayarathna, P. H. S. Y.; Jena, C.; Jena, S.; Jercic, M.; Jimenez Bustamante, R. T.; Jones, P. G.; Jusko, A.; Kalinak, P.; Kalweit, A.; Kang, J. H.; Kaplin, V.; Kar, S.; Karasu Uysal, A.; Karavichev, O.; Karavicheva, T.; Karayan, L.; Karpechev, E.; Kebschull, U.; Keidel, R.; Keijdener, D. L. D.; Keil, M.; Mohisin Khan, M.; Khan, P.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Khatun, A.; Khuntia, A.; Kielbowicz, M. M.; Kileng, B.; Kim, D. W.; Kim, D. J.; Kim, D.; Kim, H.; Kim, J. S.; Kim, J.; Kim, M.; Kim, M.; Kim, S.; Kim, T.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Kiss, G.; Klay, J. L.; Klein, C.; Klein, J.; Klein-Bösing, C.; Klewin, S.; Kluge, A.; Knichel, M. L.; Knospe, A. G.; Kobdaj, C.; Kofarago, M.; Kollegger, T.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Kondratyuk, E.; Konevskikh, A.; Kopcik, M.; Kour, M.; Kouzinopoulos, C.; Kovalenko, O.; Kovalenko, V.; Kowalski, M.; Koyithatta Meethaleveedu, G.; Králik, I.; Kravčáková, A.; Krivda, M.; Krizek, F.; Kryshen, E.; Krzewicki, M.; Kubera, A. M.; Kučera, V.; Kuhn, C.; Kuijer, P. G.; Kumar, A.; Kumar, J.; Kumar, L.; Kumar, S.; Kundu, S.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kushpil, S.; Kweon, M. J.; Kwon, Y.; La Pointe, S. L.; La Rocca, P.; Lagana Fernandes, C.; Lakomov, I.; Langoy, R.; Lapidus, K.; Lara, C.; Lardeux, A.; Lattuca, A.; Laudi, E.; Lavicka, R.; Lazaridis, L.; Lea, R.; Leardini, L.; Lee, S.; Lehas, F.; Lehner, S.; Lehrbach, J.; Lemmon, R. C.; Lenti, V.; Leogrande, E.; León Monzón, I.; Lévai, P.; Li, S.; Li, X.; Lien, J.; Lietava, R.; Lindal, S.; Lindenstruth, V.; Lippmann, C.; Lisa, M. A.; Litichevskyi, V.; Ljunggren, H. M.; Llope, W. J.; Lodato, D. F.; Loenne, P. I.; Loginov, V.; Loizides, C.; Loncar, P.; Lopez, X.; López Torres, E.; Lowe, A.; Luettig, P.; Lunardon, M.; Luparello, G.; Lupi, M.; Lutz, T. H.; Maevskaya, A.; Mager, M.; Mahajan, S.; Mahmood, S. M.; Maire, A.; Majka, R. D.; Malaev, M.; Maldonado Cervantes, I.; Malinina, L.; Mal'Kevich, D.; Malzacher, P.; Mamonov, A.; Manko, V.; Manso, F.; Manzari, V.; Mao, Y.; Marchisone, M.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Margutti, J.; Marín, A.; Markert, C.; Marquard, M.; Martin, N. A.; Martinengo, P.; Martinez, J. A. L.; Martínez, M. I.; Martínez García, G.; Martinez Pedreira, M.; Mas, A.; Masciocchi, S.; Masera, M.; Masoni, A.; Mastroserio, A.; Mathis, A. M.; Matyja, A.; Mayer, C.; Mazer, J.; Mazzilli, M.; Mazzoni, M. A.; Meddi, F.; Melikyan, Y.; Menchaca-Rocha, A.; Meninno, E.; Mercado Pérez, J.; Meres, M.; Mhlanga, S.; Miake, Y.; Mieskolainen, M. M.; Mihaylov, D.; Mikhaylov, K.; Milano, L.; Milosevic, J.; Mischke, A.; Mishra, A. N.; Mishra, T.; Miśkowiec, D.; Mitra, J.; Mitu, C. M.; Mohammadi, N.; Mohanty, B.; Montes, E.; Moreira de Godoy, D. A.; Moreno, L. A. P.; Moretto, S.; Morreale, A.; Morsch, A.; Muccifora, V.; Mudnic, E.; Mühlheim, D.; Muhuri, S.; Mukherjee, M.; Mulligan, J. D.; Munhoz, M. G.; Münning, K.; Munzer, R. H.; Murakami, H.; Murray, S.; Musa, L.; Musinsky, J.; Myers, C. J.; Naik, B.; Nair, R.; Nandi, B. K.; Nania, R.; Nappi, E.; Naru, M. U.; Natal da Luz, H.; Nattrass, C.; Navarro, S. R.; Nayak, K.; Nayak, R.; Nayak, T. K.; Nazarenko, S.; Nedosekin, A.; Negrao de Oliveira, R. A.; Nellen, L.; Nesbo, S. V.; Ng, F.; Nicassio, M.; Niculescu, M.; Niedziela, J.; Nielsen, B. S.; Nikolaev, S.; Nikulin, S.; Nikulin, V.; Noferini, F.; Nomokonov, P.; Nooren, G.; Noris, J. C. C.; Norman, J.; Nyanin, A.; Nystrand, J.; Oeschler, H.; Oh, S.; Ohlson, A.; Okubo, T.; Olah, L.; Oleniacz, J.; Oliveira da Silva, A. C.; Oliver, M. H.; Onderwaater, J.; Oppedisano, C.; Orava, R.; Oravec, M.; Ortiz Velasquez, A.; Oskarsson, A.; Otwinowski, J.; Oyama, K.; Ozdemir, M.; Pachmayer, Y.; Pacik, V.; Pagano, D.; Pagano, P.; Paić, G.; Pal, S. K.; Palni, P.; Pan, J.; Pandey, A. K.; Panebianco, S.; Papikyan, V.; Pappalardo, G. S.; Pareek, P.; Park, J.; Park, W. J.; Parmar, S.; Passfeld, A.; Paticchio, V.; Patra, R. N.; Paul, B.; Pei, H.; Peitzmann, T.; Peng, X.; Pereira, L. G.; Pereira da Costa, H.; Peresunko, D.; Perez Lezama, E.; Peskov, V.; Pestov, Y.; Petráček, V.; Petrov, V.; Petrovici, M.; Petta, C.; Pezzi, R. P.; Piano, S.; Pikna, M.; Pillot, P.; Pimentel, L. O. D. L.; Pinazza, O.; Pinsky, L.; Piyarathna, D. B.; Płoskoń, M.; Planinic, M.; Pluta, J.; Pochybova, S.; Podesta-Lerma, P. L. M.; Poghosyan, M. G.; Polichtchouk, B.; Poljak, N.; Poonsawat, W.; Pop, A.; Poppenborg, H.; Porteboeuf-Houssais, S.; Porter, J.; Pospisil, J.; Pozdniakov, V.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puccio, M.; Puddu, G.; Pujahari, P.; Punin, V.; Putschke, J.; Qvigstad, H.; Rachevski, A.; Raha, S.; Rajput, S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Rami, F.; Rana, D. B.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Rascanu, B. T.; Rathee, D.; Ratza, V.; Ravasenga, I.; Read, K. F.; Redlich, K.; Rehman, A.; Reichelt, P.; Reidt, F.; Ren, X.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Reygers, K.; Riabov, V.; Ricci, R. A.; Richert, T.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Ristea, C.; Rodríguez Cahuantzi, M.; Røed, K.; Rogochaya, E.; Rohr, D.; Röhrich, D.; Ronchetti, F.; Ronflette, L.; Rosnet, P.; Rossi, A.; Roukoutakis, F.; Roy, A.; Roy, C.; Roy, P.; Rubio Montero, A. J.; Rui, R.; Russo, R.; Ryabinkin, E.; Ryabov, Y.; Rybicki, A.; Saarinen, S.; Sadhu, S.; Sadovsky, S.; Šafařík, K.; Saha, S. K.; Sahlmuller, B.; Sahoo, B.; Sahoo, P.; Sahoo, R.; Sahoo, S.; Sahu, P. K.; Saini, J.; Sakai, S.; Saleh, M. A.; Salzwedel, J.; Sambyal, S.; Samsonov, V.; Sandoval, A.; Sarkar, D.; Sarkar, N.; Sarma, P.; Sas, M. H. P.; Scapparone, E.; Scarlassara, F.; Scharenberg, R. P.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schmidt, M. O.; Schmidt, M.; Schukraft, J.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, R.; Šefčík, M.; Seger, J. E.; Sekiguchi, Y.; Sekihata, D.; Selyuzhenkov, I.; Senosi, K.; Senyukov, S.; Serradilla, E.; Sett, P.; Sevcenco, A.; Shabanov, A.; Shabetai, A.; Shadura, O.; Shahoyan, R.; Shangaraev, A.; Sharma, A.; Sharma, A.; Sharma, M.; Sharma, M.; Sharma, N.; Sheikh, A. I.; Shigaki, K.; Shou, Q.; Shtejer, K.; Sibiriak, Y.; Siddhanta, S.; Sielewicz, K. M.; Siemiarczuk, T.; Silvermyr, D.; Silvestre, C.; Simatovic, G.; Simonetti, G.; Singaraju, R.; Singh, R.; Singhal, V.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Slupecki, M.; Smirnov, N.; Snellings, R. J. M.; Snellman, T. W.; Song, J.; Song, M.; Soramel, F.; Sorensen, S.; Sozzi, F.; Spiriti, E.; Sputowska, I.; Srivastava, B. K.; Stachel, J.; Stan, I.; Stankus, P.; Stenlund, E.; Stiller, J. H.; Stocco, D.; Strmen, P.; Suaide, A. A. P.; Sugitate, T.; Suire, C.; Suleymanov, M.; Suljic, M.; Sultanov, R.; Šumbera, M.; Sumowidagdo, S.; Suzuki, K.; Swain, S.; Szabo, A.; Szarka, I.; Szczepankiewicz, A.; Szymanski, M.; Tabassam, U.; Takahashi, J.; Tambave, G. J.; Tanaka, N.; Tarhini, M.; Tariq, M.; Tarzila, M. G.; Tauro, A.; Tejeda Muñoz, G.; Telesca, A.; Terasaki, K.; Terrevoli, C.; Teyssier, B.; Thakur, D.; Thakur, S.; Thomas, D.; Tieulent, R.; Tikhonov, A.; Timmins, A. R.; Toia, A.; Tripathy, S.; Trogolo, S.; Trombetta, G.; Trubnikov, V.; Trzaska, W. H.; Trzeciak, B. A.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Tveter, T. S.; Ullaland, K.; Umaka, E. N.; Uras, A.; Usai, G. L.; Utrobicic, A.; Vala, M.; van der Maarel, J.; van Hoorne, J. W.; van Leeuwen, M.; Vanat, T.; Vande Vyvre, P.; Varga, D.; Vargas, A.; Vargyas, M.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vauthier, A.; Vázquez Doce, O.; Vechernin, V.; Veen, A. M.; Velure, A.; Vercellin, E.; Vergara Limón, S.; Vernet, R.; Vértesi, R.; Vickovic, L.; Vigolo, S.; Viinikainen, J.; Vilakazi, Z.; Villalobos Baillie, O.; Villatoro Tello, A.; Vinogradov, A.; Vinogradov, L.; Virgili, T.; Vislavicius, V.; Vodopyanov, A.; Völkl, M. A.; Voloshin, K.; Voloshin, S. A.; Volpe, G.; von Haller, B.; Vorobyev, I.; Voscek, D.; Vranic, D.; Vrláková, J.; Wagner, B.; Wagner, J.; Wang, H.; Wang, M.; Watanabe, D.; Watanabe, Y.; Weber, M.; Weber, S. G.; Weiser, D. F.; Wessels, J. P.; Westerhoff, U.; Whitehead, A. M.; Wiechula, J.; Wikne, J.; Wilk, G.; Wilkinson, J.; Willems, G. A.; Williams, M. C. S.; Windelband, B.; Witt, W. E.; Yalcin, S.; Yang, P.; Yano, S.; Yin, Z.; Yokoyama, H.; Yoo, I.-K.; Yoon, J. H.; Yurchenko, V.; Zaccolo, V.; Zaman, A.; Zampolli, C.; Zanoli, H. J. C.; Zaporozhets, S.; Zardoshti, N.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zhalov, M.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhang, C.; Zhang, Z.; Zhao, C.; Zhigareva, N.; Zhou, D.; Zhou, Y.; Zhou, Z.; Zhu, H.; Zhu, J.; Zhu, X.; Zichichi, A.; Zimmermann, A.; Zimmermann, M. B.; Zimmermann, S.; Zinovjev, G.; Zmeskal, J.; Alice Collaboration

2017-09-01

We present the charged-particle pseudorapidity density in Pb-Pb collisions at √{sNN} = 5.02 TeV in centrality classes measured by ALICE. The measurement covers a wide pseudorapidity range from -3.5 to 5, which is sufficient for reliable estimates of the total number of charged particles produced in the collisions. For the most central (0-5%) collisions we find 21 400 ± 1 300, while for the most peripheral (80-90%) we find 230 ± 38. This corresponds to an increase of (27 ± 4)% over the results at √{sNN} = 2.76 TeV previously reported by ALICE. The energy dependence of the total number of charged particles produced in heavy-ion collisions is found to obey a modified power-law like behaviour. The charged-particle pseudorapidity density of the most central collisions is compared to model calculations - none of which fully describes the measured distribution. We also present an estimate of the rapidity density of charged particles. The width of that distribution is found to exhibit a remarkable proportionality to the beam rapidity, independent of the collision energy from the top SPS to LHC energies.

ASYMMETRIC ABSORPTION PROFILES OF Ly{alpha} AND Ly{beta} IN DAMPED Ly{alpha} SYSTEMS

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

Lee, Hee-Won, E-mail: hwlee@sejong.ac.kr

2013-08-01

Damped Ly{alpha} systems observed in the quasar spectra are characterized by a high neutral hydrogen column density, N{sub HI} > 2 x 10{sup 20} cm{sup -2}. The absorption wing profiles are often fitted using the Voigt function due to the fact that the scattering cross section near the resonant line center is approximately described by the Lorentzian function. Since a hydrogen atom has infinitely many p states that participate in the electric dipole interaction, the cross section starts to deviate from the Lorentzian in an asymmetric way in the line wing regions. We investigate this asymmetry in the absorption linemore » profiles around Ly{alpha} and Ly{beta} as a function of the neutral hydrogen column density N{sub HI}. In terms of {Delta}{lambda} {identical_to} {lambda} - {lambda}{sub {alpha}}, we expand the Kramers-Heisenberg formula around Ly{alpha} to find {sigma}({lambda}) {approx_equal} (0.5f{sub 12}){sup 2}{sigma}{sub T}({Delta}{lambda}/{lambda}{sub {alpha}}){sup -2}[1 + 3.792({Delta}{lambda}/{lambda}{sub {alpha}})], where f{sub 12} and {sigma}{sub T} are the oscillator strength of Ly{alpha} and the Thomson scattering cross section, respectively. In terms of {Delta}{lambda}{sub 2} {identical_to} {lambda} - {lambda}{sub {beta}} in the vicinity of Ly{beta}, the total scattering cross section, given as the sum of cross sections for Rayleigh and Raman scattering, is shown to be {sigma}({lambda}) {approx_equal} {sigma}{sub T}(0.5f{sub 13}){sup 2}(1 + R{sub 0})({Delta}{lambda}{sub 2}/{lambda}{sub {beta}}){sup -2}[1 - 24.68({Delta}{lambda}{sub 2}/{lambda}{sub {beta}})] with f{sub 13} and the factor R{sub 0} = 0.1342 being the oscillator strength for Ly{beta} and the ratio of the Raman cross section to Rayleigh cross section, respectively. A redward asymmetry develops around Ly{alpha}, whereas a blue asymmetry is obtained for Ly{beta}. The absorption center shifts are found to be almost proportional to the neutral hydrogen column density.« less

Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.

PubMed

Jiménez, Verónica; Alderete, Joel B

2008-01-31

Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

DOE PAGES

Lian, Cheng; Univ. of California, Riverside, CA; Zhao, Shuangliang; ...

2016-11-29

Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this paper, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the durationmore » of charging. Finally and furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.« less

Modulated two-dimensional charge-carrier density in LaTiO3-layer-doped LaAlO3/SrTiO3 heterostructure.

PubMed

Nazir, Safdar; Bernal, Camille; Yang, Kesong

2015-03-11

The highly mobile two-dimensional electron gas (2DEG) formed at the polar/nonpolar LaAlO3/SrTiO3 (LAO/STO) heterostructure (HS) is a matter of great interest because of its potential applications in nanoscale solid-state devices. To realize practical implementation of the 2DEG in device design, desired physical properties such as tuned charge carrier density and mobility are necessary. In this regard, polar perovskite-based transition metal oxides can act as doping layers at the interface and are expected to tune the electronic properties of 2DEG of STO-based HS systems dramatically. Herein, we investigated the doping effects of LaTiO3(LTO) layers on the electronic properties of 2DEG at n-type (LaO)(+1)/(TiO2)(0) interface in the LAO/STO HS using spin-polarized density functional theory calculations. Our results indicate an enhancement of orbital occupation near the Fermi energy, which increases with respect to the number of LTO unit cells, resulting in a higher charge carrier density of 2DEG than that of undoped system. The enhanced charge carrier density is attributed to an extra electron introduced by the Ti 3d(1) orbitals from the LTO dopant unit cells. This conclusion is consistent with the recent experimental findings (Appl. Phys. Lett. 2013, 102, 091601). Detailed charge density and partial density of states analysis suggests that the 2DEG in the LTO-doped HS systems primarily comes from partially occupied dyz and dxz orbitals.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE PAGES

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; ...

2017-07-26

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

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

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

NASA Astrophysics Data System (ADS)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

Transverse charge and magnetization densities: Improved chiral predictions down to b=1 fms

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

Alarcon, Jose Manuel; Hiller Blin, Astrid N.; Vicente Vacas, Manuel J.

The transverse charge and magnetization densities provide insight into the nucleon’s inner structure. In the periphery, the isovector components are clearly dominant, and can be computed in a model-independent way by means of a combination of chiral effective field theory (cEFT) and dispersion analysis. With a novel N=D method, we incorporate the pion electromagnetic formfactor data into the cEFT calculation, thus taking into account the pion-rescattering effects and r-meson pole. As a consequence, we are able to reliably compute the densities down to distances b1 fm, therefore achieving a dramatic improvement of the results compared to traditional cEFT calculations, whilemore » remaining predictive and having controlled uncertainties.« less

Surface electrochemical properties of red mud (bauxite residue): zeta potential and surface charge density.

PubMed

Liu, Yanju; Naidu, Ravendra; Ming, Hui

2013-03-15

The surface electrochemical properties of red mud (bauxite residue) from different alumina refineries in Australia and China were studied by electrophoresis and measuring surface charge density obtained from acid/base potentiometric titrations. The electrophoretic properties were measured from zeta potentials obtained in the presence of 0.01 and 0.001 M KNO(3) over a wide pH range (3.5-10) by titration. The isoelectric point (IEP) values were found to vary from 6.35 to 8.70 for the red mud samples. Further investigation into the surface charge density of one sample (RRM) by acid/base potentiometric titration showed similar results for pH(PZC) with pH(IEP) obtained from electrokinetic measurements. The pH(IEP) determined from zeta potential measurements can be used as a characteristic property of red mud. The minerals contained in red mud contributed to the different values of pH(IEP) of samples obtained from different refineries. Different relationships of pH(IEP) with Al/Fe and Al/Si ratios (molar basis) were also found for different red mud samples. Copyright © 2012 Elsevier Inc. All rights reserved.

Elucidating photophysical attributes of alpha,alpha'-diimine ligands, rhodium(III) dicyano-bis (alpha,alpha'-diimine) and tris(alpha,alpha'-diimine) complexes via ab inition and density-functional calculations

NASA Astrophysics Data System (ADS)

Matz, Phillip Daniel

Based on crystal structure data, the recently developed density functional PBE1PBE predicts ground state equilibrium geometries in good agreement with experiments. Bond length and angle alpha,alpha'-diimine ligand Mean Absolute Deviation (MAD) values of 0.0077 A and 0.63° are obtained with the low-cost model chemistry PBE1PBE/6-21G. Theoretical trends, specifically the gs → 1pipi* absorption energies and 3pipi* → gs phosphorescence emission energies of the ligands also agree well with experiment. Computations on [Ru(II)(1,10-phenanthroline)3]2+ indicate that the Stuttgart ECP ECP28MWB is capable of reproducing adequately the geometries and photophysical characteristics of transition-metal complexes when paired with the DFT hybrid functional PBE1PBE and the Pople-style split-valence 6-21G basis set describing the ligands. Examination shows that the predicted photophysical properties of both [Rh(III)(s-NN)3](PF6) 3 and [Rh(III)(CN)2(s-NN)2](PF6) complexes agree with experimental evidence in many, but not all aspects. The experimentally observed spectroscopic trend for the gs → 1pipi* absorption energies is reproduced, namely the absorption bands of phenanthroline complexes containing progressively more methyl substituents are monotonically red-shifted relative to the parent phenanthroline in the following energy order: phen > 4-Mephen > 4,7-Me2phen > 3,4,7,8-Me4phen >> 5,6-Me 2phen. Also, the trend of the experimental 3pipi* → gs phosphorescence emission energies is reproduced by the calculations. Experimentally, the activation barriers for the onset of photochemistry in glycerol matrices are reported to be around 2500 cm-1 and 2000 cm-1 for the [Rh(III)(s-NN)3](PF 6)3 and [Rh(III)(CN)2(s-NN)2](PF 6) complexes, respectively. Calculations of the energy gap between the lowest 3pipi* states and the ligand-field states locate the ligand-field states ˜5000cm-1 above the 3pipi* manifolds in the [Rh(III)(s-NN)3](PF6) 3 complexes, far exceeding the experimentally

Nucleogenic production of Ne isotopes in Earth's crust and upper mantle induced by alpha particles from the decay of U and Th

NASA Astrophysics Data System (ADS)

Leya, Ingo; Wieler, Rainer

1999-07-01

The production of nucleogenic Ne in terrestrial crust and upper mantle by alpha particles from the decay of U and Th was calculated. The calculations are based on stopping powers for the chemical compounds and thin-target cross sections. This approach is more rigorous than earlier studies using thick-target yields for pure elements, since our results are independent of limiting assumptions about stopping-power ratios. Alpha induced reactions account for >99% of the Ne production in the crust and for most of the 20,21Ne in the upper mantle. On the other hand, our 22Ne value for the upper mantle is a lower limit because the reaction 25Mg(n,α)22Ne is significant in mantle material. Production rates calculated here for hypothetical crustal and upper mantle material with average major element composition and homogeneously distributed F, U, and Th are up to 100 times higher than data presented by Kyser and Rison [1982] but agree within error limits with the results by Yatsevich and Honda [1997]. Production of nucleogenic Ne in "mean" crust and mantle is also given as a function of the weight fractions of O and F. The alpha dose is calculated by radiogenic 4He as well as by the more retentive fissiogenic 136Xe. U and Th is concentrated in certain accessory minerals. Since the ranges of alpha particles from the three decay chains are comparable to mineral dimensions, most nucleogenic Ne is produced in U- and Th-rich minerals. Therefore nucleogenic Ne production in such accessories was also calculated. The calculated correlation between nucleogenic 21Ne and radiogenic 4He agrees well with experimental data for Earth's crust and accessories. Also, the calculated 22Ne/4He ratios as function of the F concentration and the dependence of 21Ne/22Ne from O/F for zircon and apatite agree with measurements.

Influence of fast alpha diffusion and thermal alpha buildup on tokamak reactor performance

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

Uckan, N.A.; Tolliver, J.S.; Houlberg, W.A.

1987-11-01

The effect of fast alpha diffusion and thermal alpha accumulation on the confinement capability of a candidate Engineering Test Reactor (ETR) plasma (Tokamak Ignition/Burn Experimental Reactor (TIBER-II)) in achieving ignition and steady-state driven operation has been assessed using both global and 1-1/2-D transport models. Estimates are made of the threshold for radial diffusion of fast alphas and thermal alpha buildup. It is shown that a relatively low level of radial transport, when combined with large gradients in the fast alpha density, leads to a significant radial flow with a deleterious effect on plasma performance. Similarly, modest levels of thermal alphamore » concentration significantly influence the ignition and steady-state burn capability. 23 refs., 9 figs., 4 tabs.« less

Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

DOE PAGES

Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

2016-04-08

Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 k BT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

Charge density wave behavior and order-disorder in the antiferromagnetic metallic series Eu (Ga1 -xAlx)4

NASA Astrophysics Data System (ADS)

Stavinoha, Macy; Cooley, Joya A.; Minasian, Stefan G.; McQueen, Tyrel M.; Kauzlarich, Susan M.; Huang, C.-L.; Morosan, E.

2018-05-01

The solid solution Eu (Ga1-xAlx) 4 was grown in single crystal form to reveal a rich variety of crystallographic, magnetic, and electronic properties that differ from the isostructural end compounds EuGa4 and EuAl4, despite the similar covalent radii and electronic configurations of Ga and Al. Here we report the onset of magnetic spin reorientation and metamagnetic transitions for x =0 -1 evidenced by magnetization and temperature-dependent specific heat measurements. TN changes nonmonotonously with x , and it reaches a maximum around 20 K for x =0.50 , where the a lattice parameter also shows an extreme (minimum) value. Anomalies in the temperature-dependent resistivity consistent with charge density wave behavior exist only for x =0.50 and 1. Density functional theory calculations show increased polarization between the Ga-Al covalent bonds in the x =0.50 structure compared to the end compounds, such that crystallographic order and chemical pressure are proposed as the causes of the charge density wave behavior.

Testing the Concept of Hypervalency: Charge Density Analysis of K[subscript 2]SO[subscript 4

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

Schmøkel, Mette S.; Cenedese, Simone; Overgaard, Jacob

2012-10-25

One of the most basic concepts in chemical bonding theory is the octet rule, which was introduced by Lewis in 1916, but later challenged by Pauling to explain the bonding of third-row elements. In the third row, the central atom was assumed to exceed the octet by employing d orbitals in double bonding leading to hypervalency. Ever since, polyoxoanions such as SO{sub 4}{sup 2-}, PO{sub 4}{sup 3-}, and ClO{sub 4}{sup -} have been paradigmatic examples for the concept of hypervalency in which the double bonds resonate among the oxygen atoms. Here, we examine S-O bonding by investigating the charge densitymore » of the sulfate group, SO{sub 4}{sup 2-}, within a crystalline environment based both on experimental and theoretical methods. K{sub 2}SO{sup 4} is a high symmetry inorganic solid, where the crystals are strongly affected by extinction effects. Therefore, high quality, very low temperature single crystal X-ray diffraction data were collected using a small crystal (30 {micro}m) and a high-energy (30 keV) synchrotron beam. The experimental charge density was determined by multipole modeling, whereas a theoretical density was obtained from periodic ab initio DFT calculations. The chemical bonding was jointly analyzed within the framework of the Quantum Theory of Atoms In Molecules only using quantities derived from an experimental observable (the charge density). The combined evidence suggests a bonding situation where the S-O interactions can be characterized as highly polarized, covalent bonds, with the 'single bond' description significantly prevailing over the 'double bond' picture. Thus, the study rules out the hypervalent description of the sulfur atom in the sulfate group.« less

Dimensional crossover of the charge density wave transition in thin exfoliated VSe2

NASA Astrophysics Data System (ADS)

Pásztor, Árpád; Scarfato, Alessandro; Barreteau, Céline; Giannini, Enrico; Renner, Christoph

2017-12-01

Isolating single unit-cell thin layers from the bulk matrix of layered compounds offers tremendous opportunities to design novel functional electronic materials. However, a comprehensive thickness dependence study is paramount to harness the electronic properties of such atomic foils and their stacking into synthetic heterostructures. Here we show that a dimensional crossover and quantum confinement with reducing thickness result in a striking non-monotonic evolution of the charge density wave transition temperature in VSe2. Our conclusion is drawn from a direct derivation of the local order parameter and transition temperature from the real space charge modulation amplitude imaged by scanning tunnelling microscopy. This study lifts the disagreement of previous independent transport measurements. We find that thickness can be a non-trivial tuning parameter and demonstrate the importance of considering a finite thickness range to accurately characterize its influence.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Nonperturbative vacuum polarization effects in two-dimensional supercritical Dirac-Coulomb system I. Vacuum charge density

NASA Astrophysics Data System (ADS)

Davydov, A.; Sveshnikov, K.; Voronina, Yu.

2018-01-01

Based on the original combination of analytical methods, computer algebra tools and numerical calculations, proposed recently in Refs. 1-3, the nonperturbative vacuum polarization effects in the 2+1D supercritical Dirac-Coulomb system with Z > Zcr,1 are explored. Both the vacuum charge density ρV P(r→) and vacuum energy ℰV P are considered. The main result of the work is that in the overcritical region ℰV P turns out to be a rapidly decreasing function ˜-ηeffZ3/R with ηeff > 0 and R being the size of the external Coulomb source. Due to a lot of details of calculation the whole work is divided into two parts I and II. In the present part I, we consider the evaluation and behavior of the vacuum density ρV P, which further is used in part II for evaluation of the vacuum energy, with emphasis on the renormalization, convergence of the partial expansion for ρV P and behavior of the integral induced charge QV P in the overcritical region.

Effects of nonthermal distribution of electrons and polarity of net dust-charge number density on nonplanar dust-ion-acoustic solitary waves.

PubMed

Mamun, A A; Shukla, P K

2009-09-01

Effects of the nonthermal distribution of electrons as well as the polarity of the net dust-charge number density on nonplanar (viz. cylindrical and spherical) dust-ion-acoustic solitary waves (DIASWs) are investigated by employing the reductive perturbation method. It is found that the basic features of the DIASWs are significantly modified by the effects of nonthermal electron distribution, polarity of net dust-charge number density, and nonplanar geometry. The implications of our results in some space and laboratory dusty plasma environments are briefly discussed.

Flavor structure of the nucleon electromagnetic form factors and transverse charge densities in the chiral quark-soliton model

NASA Astrophysics Data System (ADS)

Silva, António; Urbano, Diana; Kim, Hyun-Chul

2018-02-01

We investigate the flavor decomposition of the electromagnetic form factors of the nucleon, based on the chiral quark-soliton model (χQSM) with symmetry-conserving quantization. We consider the rotational 1/N_c and linear strange-quark mass (ms) corrections. We discuss the results of the flavor-decomposed electromagnetic form factors in comparison with the recent experimental data. In order to see the effects of the strange quark, we compare the SU(3) results with those of SU(2). Finally, we discuss the transverse charge densities for both unpolarized and polarized nucleons. The transverse charge density inside a neutron turns out to be negative in the vicinity of the center within the SU(3) χQSM, which can be explained by the contribution of the strange quark.

Evidence against a charge density wave on Bi(111)

DOE PAGES

Kim, T. K.; Wells, J.; Kirkegaard, C.; ...

2005-08-18

The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW). The STM and TEM results to not support a CDW scenario at low temperatures. Thus the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electronmore » pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.« less

Enabling fast charging - Battery thermal considerations

NASA Astrophysics Data System (ADS)

Keyser, Matthew; Pesaran, Ahmad; Li, Qibo; Santhanagopalan, Shriram; Smith, Kandler; Wood, Eric; Ahmed, Shabbir; Bloom, Ira; Dufek, Eric; Shirk, Matthew; Meintz, Andrew; Kreuzer, Cory; Michelbacher, Christopher; Burnham, Andrew; Stephens, Thomas; Francfort, James; Carlson, Barney; Zhang, Jiucai; Vijayagopal, Ram; Hardy, Keith; Dias, Fernando; Mohanpurkar, Manish; Scoffield, Don; Jansen, Andrew N.; Tanim, Tanvir; Markel, Anthony

2017-11-01

Battery thermal barriers are reviewed with regards to extreme fast charging. Present-day thermal management systems for battery electric vehicles are inadequate in limiting the maximum temperature rise of the battery during extreme fast charging. If the battery thermal management system is not designed correctly, the temperature of the cells could reach abuse temperatures and potentially send the cells into thermal runaway. Furthermore, the cell and battery interconnect design needs to be improved to meet the lifetime expectations of the consumer. Each of these aspects is explored and addressed as well as outlining where the heat is generated in a cell, the efficiencies of power and energy cells, and what type of battery thermal management solutions are available in today's market. Thermal management is not a limiting condition with regard to extreme fast charging, but many factors need to be addressed especially for future high specific energy density cells to meet U.S. Department of Energy cost and volume goals.

Optimization of cellulose nanocrystal length and surface charge density through phosphoric acid hydrolysis

NASA Astrophysics Data System (ADS)

Vanderfleet, Oriana M.; Osorio, Daniel A.; Cranston, Emily D.

2017-12-01

Cellulose nanocrystals (CNCs) are emerging nanomaterials with a large range of potential applications. CNCs are typically produced through acid hydrolysis with sulfuric acid; however, phosphoric acid has the advantage of generating CNCs with higher thermal stability. This paper presents a design of experiments approach to optimize the hydrolysis of CNCs from cotton with phosphoric acid. Hydrolysis time, temperature and acid concentration were varied across nine experiments and a linear least-squares regression analysis was applied to understand the effects of these parameters on CNC properties. In all but one case, rod-shaped nanoparticles with a high degree of crystallinity and thermal stability were produced. A statistical model was generated to predict CNC length, and trends in phosphate content and zeta potential were elucidated. The CNC length could be tuned over a relatively large range (238-475 nm) and the polydispersity could be narrowed most effectively by increasing the hydrolysis temperature and acid concentration. The CNC phosphate content was most affected by hydrolysis temperature and time; however, the charge density and colloidal stability were considered low compared with sulfuric acid hydrolysed CNCs. This study provides insight into weak acid hydrolysis and proposes `design rules' for CNCs with improved size uniformity and charge density. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

U-shaped Relation between Prestimulus Alpha-band and Poststimulus Gamma-band Power in Temporal Tactile Perception in the Human Somatosensory Cortex.

PubMed

Wittenberg, Marc André; Baumgarten, Thomas J; Schnitzler, Alfons; Lange, Joachim

2018-04-01

Neuronal oscillations are a ubiquitous phenomenon in the human nervous system. Alpha-band oscillations (8-12 Hz) have been shown to correlate negatively with attention and performance, whereas gamma-band oscillations (40-150 Hz) correlate positively. Here, we studied the relation between prestimulus alpha-band power and poststimulus gamma-band power in a suprathreshold tactile discrimination task. Participants received two electrical stimuli to their left index finger with different SOAs (0 msec, 100 msec, intermediate SOA, intermediate SOA ± 10 msec). The intermediate SOA was individually determined so that stimulation was bistable, and participants perceived one stimulus in half of the trials and two stimuli in the other half. We measured neuronal activity with magnetoencephalography (MEG). In trials with intermediate SOAs, behavioral performance correlated inversely with prestimulus alpha-band power but did not correlate with poststimulus gamma-band power. Poststimulus gamma-band power was high in trials with low and high prestimulus alpha-band power and low for intermediate prestimulus alpha-band power (i.e., U-shaped). We suggest that prestimulus alpha activity modulates poststimulus gamma activity and subsequent perception: (1) low prestimulus alpha-band power leads to high poststimulus gamma-band power, biasing perception such that two stimuli were perceived; (2) intermediate prestimulus alpha-band power leads to low gamma-band power (interpreted as inefficient stimulus processing), consequently, perception was not biased in either direction; and (3) high prestimulus alpha-band power leads to high poststimulus gamma-band power, biasing perception such that only one stimulus was perceived.

Increasing binding density of yeast cells by control of surface charge with allylamine grafting to ion modified polymer surfaces.

PubMed

Tran, Clara T H; Kondyurin, Alexey; Chrzanowski, Wojciech; Bilek, Marcela M M; McKenzie, David R

2014-10-01

Plasma immersion ion implantation (PIII) treatment of polymers creates a biointerface capable of direct covalent immobilization of biomolecules. The immobilization of protein molecules is achieved by covalent bonds formed between embedded radicals on the treated surface and amino acid side chains and cells can be immobilized through cell-wall proteins. The attachment density of negatively charged entities on a PIII treated surface is inhibited by its negative surface charge at neutral pH. To reduce the negative charge of PIII treated surfaces in phosphate buffer (pH 7.4, 11mM), we develop an effective approach of grafting allylamine monomers onto the treated surface. The results reveal reactions between allylamine and radicals on the PIII treated surface. One of these triggers polymerization, increasing the number of amine groups grafted. As a consequence, the PIII treated polystyrene surface after allylamine exposure becomes more hydrophobic and less negatively charged in phosphate buffer. Using yeast cells as an example, we have shown a significant improvement (6-15 times) of cell density immobilized on the PIII treated surface after exposure to allylamine. Copyright © 2014 Elsevier B.V. All rights reserved.

Fabrication, characterization and simulation of 4H-SiC Schottky diode alpha particle detectors for pyroprocessing actinide monitoring

NASA Astrophysics Data System (ADS)

Garcia, Timothy Richard

Pyroprocessing is a method of using high-temperature molten salts and electric fields to separate and collect fuel isotopes of used nuclear fuel. It has been has been tested in the U.S. at Idaho National Laboratory as a key step in closing the nuclear fuel cycle. One technical problem with the pyroprocessing method is a lack of knowledge regarding the actinide concentrations in the salt bath during operation, since on-line techniques for measuring these concentrations are not presently available. 4H-SiC Schottky diode detectors can potentially fulfill this need. Such detectors would operate in contact with the molten salt, and measure concentrations via alpha-particle spectroscopy. This work seeks to fabricate and characterize 4H-SiC Schottky diode detectors at high temperature, model the alpha particle spectrum expected in a molten salt, and model the operation of the detectors to confirm the physics of operation is as expected. In this work, 4H-SiC Schottky diode detectors were fabricated at OSU Nanotech West. After fabrication, these detectors were characterized using both I-V curves and Am-241 alpha-particle energy spectra. All measurements were made as a function of temperature, from room temperature up to 500°C. The average energy required to create an electron-hole pair was observed to decrease with an increase of temperature, due to a decrease of both the 4H-SiC bandgap and non-linear energy loss terms. Furthermore, the FWHM of the spectra was observed to be dependent on the leakage current at a certain temperature, and not dependent on the temperature itself. Secondly, the alpha particle energy spectrum in the pyroprocessing environment was modeled using SRIM. The molten salt was modeled in 3 different geometries, with or without a protective cover material on top of the detector. Due to the loss of alpha-particle energy in the molten salt itself, a high-energy alpha emitter may completely cover the spectrum from a lower-energy alpha emitter. Each of the

Abelian F-theory models with charge-3 and charge-4 matter

NASA Astrophysics Data System (ADS)

Raghuram, Nikhil

2018-05-01

This paper analyzes U(1) F-theory models admitting matter with charges q = 3 and 4. First, we systematically derive a q = 3 construction that generalizes the previous q = 3 examples. We argue that U(1) symmetries can be tuned through a procedure reminiscent of the SU( N ) and Sp( N ) tuning process. For models with q = 3 matter, the components of the generating section vanish to orders higher than 1 at the charge-3 matter loci. As a result, the Weierstrass models can contain non-UFD structure and thereby deviate from the standard Morrison-Park form. Techniques used to tune SU( N ) models on singular divisors allow us to determine the non-UFD structures and derive the q = 3 tuning from scratch. We also obtain a class of a q=4 models by deforming a prior U(1) × U(1) construction. To the author's knowledge, this is the first published F-theory example with charge-4 matter. Finally, we discuss some conjectures regarding models with charges larger than 4.

The strange sea density and charm production in deep inelastic charged current processes

NASA Astrophysics Data System (ADS)

Glück, M.; Kretzer, S.; Reya, E.

1996-02-01

Charm production as related to the determination of the strange sea density in deep inelastic charged current processes is studied predominantly in the framework of the overlineMS fixed flavor factorization scheme. Perturbative stability within this formalism is demonstrated. The compatibility of recent next-to-leading order strange quark distributions with the available dimuon and F2νN data is investigated. It is shown that final conclusions concerning these distributions afford further analyses of presently available and/or forthcoming neutrino data.

Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies

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

Das, Ujjal; Zhang, Guanghui; Hu, Bo

2015-10-28

Amorphous silica (SiO 2) is commonly used as a support in heterogeneous catalysis. However, due to the structural disorder and temperature induced change of surface morphology, the structures of silica supported metal catalysts are difficult to determine. Most studies are primarily focused on understanding the interactions of different types of surface hydroxyl groups with metal ions. In comparison, the effect of siloxane ring size on the structure of silica supported metal catalysts and how it affects catalytic activity is poorly understood. Here, we have used density functional theory calculations to understand the effect of siloxane ring strain on structure andmore » activity of different monomeric Lewis acid metal sites on silica. In particular, we have found that large siloxane rings favor strong dative bonding interaction between metal ion and surface hydroxyls, leading to the formation of high-coordinate metal sites. In comparison, metal-silanol interaction is weak in small siloxane rings, resulting in low-coordinate metal sites. The physical origin of this size dependence is associated with siloxane ring strain, and, a correlation between metal-silanol interaction energy and ring strain energy has been observed. In addition to ring strain, the strength of the metal-silanol interaction also depends on the positive charge density of the cations. In fact, a correlation also exists between metal-silanol interaction energy and charge density of several first-row transition and post-transition metals. The theoretical results are compared with the EXAFS data of monomeric Zn(II) and Ga(III) ions grafted on silica. In conclusion, the molecular level insights of how metal ion coordination on silica depends on siloxane ring strain and cation charge density will be useful in the synthesis of new catalysts.« less

Laser depth profiling of diffusion and alpha ejection profiles in Durango apatite: testing the fundamental parameters of apatite (U-Th)/He dating

NASA Astrophysics Data System (ADS)

van Soest, M. C.; Monteleone, B. D.; Boyce, J. W.; Hodges, K.

2009-12-01

Since its development (e.g. Zeitler et al., 1987, Lippolt et al., 1994, Farley et al., 1996, Wolf et al., 1996) as a viable low temperature thermochronological method (U-Th)/He dating of apatite has become a popular and widely applied low temperature thermochronometer. The method has been applied with success to a great variety of geological problems, and the fundamental parameters of the method: the bulk diffusion parameters of helium in apatite, and the calculated theoretical helium stopping distance in apatite used to correct the ages for the effects of alpha ejection appear sound. However, the development of the UV laser microprobe technique for the (U-Th)/He method (Boyce et al., 2006) allows for in-situ testing of the helium bulk diffusion parameters (Farley, 2000) and can provide a direct measurement of the alpha ejection distance in apatite. So, with the ultimate goal of further developing the in-situ (U-Th)/He dating method and micro-analytical depth profiling techniques to constrain cooling histories in natural grains, we conducted a helium depth profiling study of induced diffusion and natural alpha ejection profiles in Durango apatite. For the diffusion depth profiling, a Durango crystal was cut in slabs oriented parallel and perpendicular to the crystal c-axis. The slabs were polished and heated using different temperature and time schedules to induce predictable diffusion profiles based on the bulk helium diffusion parameters in apatite. Depth profiling of the 4He diffusion profiles was done using an ArF excimer laser. The measured diffusion depth profiles at 350°, 400°, and 450° C coincide well with the predicted bulk diffusion curves, independent of slab orientation, but the 300° C profiles consistently deviate significantly. The possible cause for this deviation is currently being investigated. Alpha ejection profiling was carried out on crystal margins from two different Durango apatite crystals, several faces from each crystal were analyzed

Electronic and elastic mode locking in charge density wave conductors

NASA Astrophysics Data System (ADS)

Zettl, A.

1986-12-01

Mode locking phenomena are investigated in the charge density wave (CDW) materials NbSe 3 and TaS 3. The joint application of ac and dc electric fields results in free running and mode locked solutions for the CDW drift velocity, with associated ac-induced dynamic coherence lengths ξ D(ac) on the order of several hundred microns. The electronic response couples directly to the elastic properties of the crystal, with corresponding free running and mode locked solutions for the velocity of sound. Phase slip center-induced discontinuities in the CDW phase velocity lead to mode locked solutions with period doubling routes to chaos, and noisy precursor effects at bifurcation points. These results are discussed in terms of simple models of CDW domain synchronization, and internal CDW dynamics.

A charge-optimized many-body potential for the U-UO2-O2 system

NASA Astrophysics Data System (ADS)

Li, Yangzhong; Liang, Tao; Sinnott, Susan B.; Phillpot, Simon R.

2013-12-01

Building on previous charge-optimized many-body (COMB) potentials for metallic α-U and gaseous O2, we have developed a new potential for UO2, which also allows the simulation of U-UO2-O2 systems. The UO2 lattice parameter, elastic constants and formation energies of stoichiometric and non-stoichiometric intrinsic defects are well reproduced. Moreover, this is the first rigid-ion potential that produces the correct deviation of the Cauchy relation, as well as the first classical interatomic potential that is able to determine the defect energies of non-stoichiometric intrinsic point defects in UO2 with an appropriate reference state. The oxygen molecule interstitial in the α-U structure is shown to decompose, with some U-O bonds approaching the natural bond length of perfect UO2. Finally, we demonstrate the capability of this COMB potential to simulate a complex system by performing a simulation of the α-U + O2 → UO2 phase transformation. We also identify a possible mechanism for uranium oxidation and the orientation of the resulting fluorite UO2 structure relative to the coordinate system of orthorhombic α-U.

Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction

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

Xu, Peng; Droubay, Timothy C.; Jeong, Jong S.

2016-01-21

Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and high charge-gain devices. However, the highest 2D electron density obtained in oxide heterostructures is thus far limited to 3×1014 cm-2 (½ electron/unit cell/interface) at GdTiO3/SrTiO3 interfaces, and is typically an order of magnitude lower at LaAlO3/SrTiO3 interfaces. Here we show that carrier densities much higher than 3×1014 cm-2 can be achieved via band engineering. Transport measurements for 3 nm SrTiO3/t u.c. NdTiO3/3 nm SrTiO3/LSAT (001) show that charge transfer significantly in excess of the value expected from the polar discontinuity modelmore » occurs for higher t values. The carrier density remains unchanged, and equivalent to ½ electron/unit cell/interface for t < 6 unit cells. However, above a critical NdTiO3 thickness of 6 u.c., electrons from the valence band of NdTiO3 spill over into the SrTiO3 conduction band as a natural consequence of the band alignment. An atomistic model consistent with first-principle calculations and experimental results is proposed for the charge transfer mechanisms. These results may provide an exceptional route to the realization of the room-temperature oxide electronics.« less

Charged-Particle Multiplicity Density at Midrapidity in Central Pb-Pb Collisions at sNN=2.76TeV

NASA Astrophysics Data System (ADS)

Aamodt, K.; Abelev, B.; Abrahantes Quintana, A.; Adamová, D.; Adare, A. M.; Aggarwal, M. M.; Aglieri Rinella, G.; Agocs, A. G.; Aguilar Salazar, S.; Ahammed, Z.; Ahmad Masoodi, A.; Ahmad, N.; Ahn, S. U.; Akindinov, A.; Aleksandrov, D.; Alessandro, B.; Alfaro Molina, R.; Alici, A.; Alkin, A.; Almaráz Aviña, E.; Alt, T.; Altini, V.; Altinpinar, S.; Altsybeev, I.; Andrei, C.; Andronic, A.; Anguelov, V.; Anson, C.; Antičić, T.; Antinori, F.; Antonioli, P.; Aphecetche, L.; Appelshäuser, H.; Arbor, N.; Arcelli, S.; Arend, A.; Armesto, N.; Arnaldi, R.; Aronsson, T.; Arsene, I. C.; Asryan, A.; Augustinus, A.; Averbeck, R.; Awes, T. C.; Äystö, J.; Azmi, M. D.; Bach, M.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldini Ferroli, R.; Baldisseri, A.; Baldit, A.; Baltasar Dos Santos Pedrosa, F.; Bán, J.; Barbera, R.; Barile, F.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartke, J.; Basile, M.; Bastid, N.; Bathen, B.; Batigne, G.; Batyunya, B.; Baumann, C.; Bearden, I. G.; Beck, H.; Belikov, I.; Bellini, F.; Bellwied, R.; Belmont-Moreno, E.; Beole, S.; Berceanu, I.; Bercuci, A.; Berdermann, E.; Berdnikov, Y.; Bergmann, C.; Betev, L.; Bhasin, A.; Bhati, A. K.; Bianchi, L.; Bianchi, N.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Biolcati, E.; Blanc, A.; Blanco, F.; Blanco, F.; Blau, D.; Blume, C.; Boccioli, M.; Bock, N.; Bogdanov, A.; Bøggild, H.; Bogolyubsky, M.; Boldizsár, L.; Bombara, M.; Bombonati, C.; Book, J.; Borel, H.; Borissov, A.; Bortolin, C.; Bose, S.; Bossú, F.; Botje, M.; Böttger, S.; Boyer, B.; Braun-Munzinger, P.; Bravina, L.; Bregant, M.; Breitner, T.; Broz, M.; Brun, R.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bugaiev, K.; Busch, O.; Buthelezi, Z.; Caffarri, D.; Cai, X.; Caines, H.; Calvo Villar, E.; Camerini, P.; Canoa Roman, V.; Cara Romeo, G.; Carena, F.; Carena, W.; Carminati, F.; Casanova Díaz, A.; Caselle, M.; Castillo Castellanos, J.; Catanescu, V.; Cavicchioli, C.; Cepila, J.; Cerello, P.; Chang, B.; Chapeland, S.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chiavassa, E.; Chibante Barroso, V.; Chinellato, D. D.; Chochula, P.; Chojnacki, M.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Coccetti, F.; Coffin, J.-P.; Coli, S.; Conesa Balbastre, G.; Conesa Del Valle, Z.; Constantin, P.; Contin, G.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortés Maldonado, I.; Cortese, P.; Cosentino, M. R.; Costa, F.; Cotallo, M. E.; Crescio, E.; Crochet, P.; Cuautle, E.; Cunqueiro, L.; Erasmo, G. D.; Dainese, A.; Dalsgaard, H. H.; Danu, A.; Das, D.; Das, I.; Das, K.; Dash, A.; Dash, S.; de, S.; de Azevedo Moregula, A.; de Barros, G. O. V.; de Caro, A.; de Cataldo, G.; de Cuveland, J.; de Falco, A.; de Gruttola, D.; de Marco, N.; de Pasquale, S.; de Remigis, R.; de Rooij, R.; Debski, P. R.; Del Castillo Sanchez, E.; Delagrange, H.; Delgado Mercado, Y.; Dellacasa, G.; Deloff, A.; Demanov, V.; Dénes, E.; Deppman, A.; di Bari, D.; di Giglio, C.; di Liberto, S.; di Mauro, A.; di Nezza, P.; Dietel, T.; Divià, R.; Djuvsland, Ø.; Dobrin, A.; Dobrowolski, T.; Domínguez, I.; Dönigus, B.; Dordic, O.; Driga, O.; Dubey, A. K.; Dubuisson, J.; Ducroux, L.; Dupieux, P.; Dutta Majumdar, A. K.; Dutta Majumdar, M. R.; Elia, D.; Emschermann, D.; Engel, H.; Erdal, H. A.; Espagnon, B.; Estienne, M.; Esumi, S.; Evans, D.; Evrard, S.; Eyyubova, G.; Fabjan, C. W.; Fabris, D.; Faivre, J.; Falchieri, D.; Fantoni, A.; Fasel, M.; Fearick, R.; Fedunov, A.; Fehlker, D.; Fekete, V.; Felea, D.; Feofilov, G.; Fernández Téllez, A.; Ferretti, A.; Ferretti, R.; Figiel, J.; Figueredo, M. A. S.; Filchagin, S.; Fini, R.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Fragkiadakis, M.; Frankenfeld, U.; Fuchs, U.; Furano, F.; Furget, C.; Fusco Girard, M.; Gaardhøje, J. J.; Gadrat, S.; Gagliardi, M.; Gago, A.; Gallio, M.; Gangadharan, D. R.; Ganoti, P.; Ganti, M. S.; Garabatos, C.; Garcia-Solis, E.; Garishvili, I.; Gemme, R.; Gerhard, J.; Germain, M.; Geuna, C.; Gheata, A.; Gheata, M.; Ghidini, B.; Ghosh, P.; Gianotti, P.; Girard, M. R.; Giraudo, G.; Giubellino, P.; Gladysz-Dziadus, E.; Glässel, P.; Gomez, R.; Ferreiro, E. G.; González Santos, H.; González-Trueba, L. H.; González-Zamora, P.; Gorbunov, S.; Gotovac, S.; Grabski, V.; Grajcarek, R.; Grelli, A.; Grigoras, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grinyov, B.; Grion, N.; Gros, P.; Grosse-Oetringhaus, J. F.; Grossiord, J.-Y.; Grosso, R.; Guber, F.; Guernane, R.; Guerra Gutierrez, C.; Guerzoni, B.; Gulbrandsen, K.; Gunji, T.; Gupta, A.; Gupta, R.; Gutbrod, H.; Haaland, Ø.; Hadjidakis, C.; Haiduc, M.; Hamagaki, H.; Hamar, G.; Harris, J. W.; Hartig, M.; Hasch, D.; Hasegan, D.; Hatzifotiadou, D.; Hayrapetyan, A.; Heide, M.; Heinz, M.; Helstrup, H.; Herghelegiu, A.; Hernández, C.; Herrera Corral, G.; Herrmann, N.; Hetland, K. F.; Hicks, B.; Hille, P. T.; Hippolyte, B.; Horaguchi, T.; Hori, Y.; Hristov, P.; Hřivnáčová, I.; Huang, M.; Huber, S.; Humanic, T. J.; Hwang, D. S.; Ichou, R.; Ilkaev, R.; Ilkiv, I.; Inaba, M.; Incani, E.; Innocenti, G. M.; Innocenti, P. G.; Ippolitov, M.; Irfan, M.; Ivan, C.; Ivanov, A.; Ivanov, M.; Ivanov, V.; Jachołkowski, A.; Jacobs, P. M.; Jancurová, L.; Jangal, S.; Janik, R.; Jena, S.; Jirden, L.; Jones, G. T.; Jones, P. G.; Jovanović, P.; Jung, H.; Jung, W.; Jusko, A.; Kalcher, S.; Kaliňák, P.; Kalisky, M.; Kalliokoski, T.; Kalweit, A.; Kamermans, R.; Kanaki, K.; Kang, E.; Kang, J. H.; Kaplin, V.; Karavichev, O.; Karavicheva, T.; Karpechev, E.; Kazantsev, A.; Kebschull, U.; Keidel, R.; Khan, M. M.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Kileng, B.; Kim, D. J.; Kim, D. S.; Kim, D. W.; Kim, H. N.; Kim, J. H.; Kim, J. S.; Kim, M.; Kim, M.; Kim, S.; Kim, S. H.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Klay, J. L.; Klein, J.; Klein-Bösing, C.; Kliemant, M.; Klovning, A.; Kluge, A.; Knichel, M. L.; Koch, K.; Köhler, M. K.; Kolevatov, R.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Konevskih, A.; Kornaś, E.; Kottachchi Kankanamge Don, C.; Kour, R.; Kowalski, M.; Kox, S.; Koyithatta Meethaleveedu, G.; Kozlov, K.; Kral, J.; Králik, I.; Kramer, F.; Kraus, I.; Krawutschke, T.; Kretz, M.; Krivda, M.; Krizek, F.; Krumbhorn, D.; Krus, M.; Kryshen, E.; Krzewicki, M.; Kucheriaev, Y.; Kuhn, C.; Kuijer, P. G.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kushpil, S.; Kushpil, V.; Kweon, M. J.; Kwon, Y.; La Rocca, P.; Ladrón de Guevara, P.; Lafage, V.; Lara, C.; Lardeux, A.; Larsen, D. T.; Lazzeroni, C.; Le Bornec, Y.; Lea, R.; Lee, K. S.; Lee, S. C.; Lefèvre, F.; Lehnert, J.; Leistam, L.; Lenhardt, M.; Lenti, V.; León Monzón, I.; León Vargas, H.; Lévai, P.; Li, X.; Lien, J.; Lietava, R.; Lindal, S.; Lindenstruth, V.; Lippmann, C.; Lisa, M. A.; Liu, L.; Loenne, P. I.; Loggins, V. R.; Loginov, V.; Lohn, S.; Loizides, C.; Loo, K. K.; Lopez, X.; López Noriega, M.; López Torres, E.; Løvhøiden, G.; Lu, X.-G.; Luettig, P.; Lunardon, M.; Luparello, G.; Luquin, L.; Luzzi, C.; Ma, K.; Ma, R.; Madagodahettige-Don, D. M.; Maevskaya, A.; Mager, M.; Mahapatra, D. P.; Maire, A.; Mal'Kevich, D.; Malaev, M.; Maldonado Cervantes, I.; Malinina, L.; Malzacher, P.; Mamonov, A.; Manceau, L.; Mangotra, L.; Manko, V.; Manso, F.; Manzari, V.; Mao, Y.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Marín, A.; Markert, C.; Martashvili, I.; Martinengo, P.; Martínez, M. I.; Martínez Davalos, A.; Martínez García, G.; Martynov, Y.; Masciocchi, S.; Masera, M.; Masoni, A.; Massacrier, L.; Mastromarco, M.; Mastroserio, A.; Matthews, Z. L.; Matyja, A.; Mayani, D.; Mayer, C.; Mazza, G.; Mazzoni, M. A.; Meddi, F.; Menchaca-Rocha, A.; Mendez Lorenzo, P.; Menis, I.; Mercado Pérez, J.; Meres, M.; Mereu, P.; Miake, Y.; Midori, J.; Milano, L.; Milosevic, J.; Mischke, A.; Miśkowiec, D.; Mitu, C.; Mlynarz, J.; Mohanty, A. K.; Mohanty, B.; Molnar, L.; Montaño Zetina, L.; Monteno, M.; Montes, E.; Morando, M.; Moreira de Godoy, D. A.; Moretto, S.; Morsch, A.; Muccifora, V.; Mudnic, E.; Muhuri, S.; Müller, H.; Munhoz, M. G.; Munoz, J.; Musa, L.; Musso, A.; Nandi, B. K.; Nania, R.; Nappi, E.; Nattrass, C.; Navach, F.; Navin, S.; Nayak, T. K.; Nazarenko, S.; Nazarov, G.; Nedosekin, A.; Nendaz, F.; Newby, J.; Nicassio, M.; Nielsen, B. S.; Niida, T.; Nikolaev, S.; Nikolic, V.; Nikulin, S.; Nikulin, V.; Nilsen, B. S.; Nilsson, M. S.; Noferini, F.; Nooren, G.; Novitzky, N.; Nyanin, A.; Nyatha, A.; Nygaard, C.; Nystrand, J.; Obayashi, H.; Ochirov, A.; Oeschler, H.; Oh, S. K.; Oleniacz, J.; Oppedisano, C.; Ortiz Velasquez, A.; Ortona, G.; Oskarsson, A.; Ostrowski, P.; Otterlund, I.; Otwinowski, J.; Oyama, K.; Ozawa, K.; Pachmayer, Y.; Pachr, M.; Padilla, F.; Pagano, P.; Jayarathna, S. P.; Paić, G.; Painke, F.; Pajares, C.; Pal, S.; Pal, S. K.; Palaha, A.; Palmeri, A.; Pappalardo, G. S.; Park, W. J.; Patalakha, D. I.; Paticchio, V.; Pavlinov, A.; Pawlak, T.; Peitzmann, T.; Peresunko, D.; Pérez Lara, C. E.; Perini, D.; Perrino, D.; Peryt, W.; Pesci, A.; Peskov, V.; Pestov, Y.; Peters, A. J.; Petráček, V.; Petran, M.; Petris, M.; Petrov, P.; Petrovici, M.; Petta, C.; Piano, S.; Piccotti, A.; Pikna, M.; Pillot, P.; Pinazza, O.; Pinsky, L.; Pitz, N.; Piuz, F.; Piyarathna, D. B.; Platt, R.; Płoskoń, M.; Pluta, J.; Pocheptsov, T.; Pochybova, S.; Podesta-Lerma, P. L. M.; Poghosyan, M. G.; Polák, K.; Polichtchouk, B.; Pop, A.; Porteboeuf, S.; Pospíšil, V.; Potukuchi, B.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puddu, G.; Pulvirenti, A.; Punin, V.; Putiš, M.; Putschke, J.; Quercigh, E.; Qvigstad, H.; Rachevski, A.; Rademakers, A.; Rademakers, O.; Radomski, S.; Räihä, T. S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Ramírez Reyes, A.; Rammler, M.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Read, K. F.; Real, J.; Redlich, K.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Rettig, F.; Revol, J.-P.; Reygers, K.; Ricaud, H.; Riccati, L.; Ricci, R. A.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Rodríguez Cahuantzi, M.; Rohr, D.; Röhrich, D.; Romita, R.; Ronchetti, F.; Rosinský, P.; Rosnet, P.; Rossegger, S.; Rossi, A.; Roukoutakis, F.; Rousseau, S.; Roy, C.; Roy, P.; Rubio Montero, A. J.; Rui, R.; Rivetti, A.; Rusanov, I.; Ryabinkin, E.; Rybicki, A.; Sadovsky, S.; Šafařík, K.; Sahoo, R.; Sahu, P. K.; Saini, J.; Saiz, P.; Sakai, S.; Sakata, D.; Salgado, C. A.; Samanta, T.; Sambyal, S.; Samsonov, V.; Sanchez Castro, X.; Šándor, L.; Sandoval, A.; Sano, M.; Sano, S.; Santo, R.; Santoro, R.; Sarkamo, J.; Saturnini, P.; Scapparone, E.; Scarlassara, F.; Scharenberg, R. P.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schreiner, S.; Schuchmann, S.; Schukraft, J.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, P. A.; Scott, R.; Segato, G.; Selyuzhenkov, I.; Senyukov, S.; Seo, J.; Serci, S.; Serradilla, E.; Sevcenco, A.; Sgura, I.; Shabratova, G.; Shahoyan, R.; Sharma, N.; Sharma, S.; Shigaki, K.; Shimomura, M.; Shtejer, K.; Sibiriak, Y.; Siciliano, M.; Sicking, E.; Siemiarczuk, T.; Silenzi, A.; Silvermyr, D.; Simonetti, G.; Singaraju, R.; Singh, R.; Singhal, V.; Sinha, B. C.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Skjerdal, K.; Smakal, R.; Smirnov, N.; Snellings, R.; Søgaard, C.; Soloviev, A.; Soltz, R.; Son, H.; Song, J.; Song, M.; Soos, C.; Soramel, F.; Spyropoulou-Stassinaki, M.; Srivastava, B. K.; Stachel, J.; Stan, I.; Stefanek, G.; Stefanini, G.; Steinbeck, T.; Steinpreis, M.; Stenlund, E.; Steyn, G.; Stocco, D.; Stock, R.; Stokkevag, C. H.; Stolpovskiy, M.; Strmen, P.; Suaide, A. A. P.; Subieta Vásquez, M. A.; Sugitate, T.; Suire, C.; Sukhorukov, M.; Šumbera, M.; Susa, T.; Swoboda, D.; Symons, T. J. M.; Szanto de Toledo, A.; Szarka, I.; Szostak, A.; Tagridis, C.; Takahashi, J.; Tapia Takaki, J. D.; Tauro, A.; Tavlet, M.; Tejeda Muñoz, G.; Telesca, A.; Terrevoli, C.; Thäder, J.; Thomas, D.; Thomas, J. H.; Tieulent, R.; Timmins, A. R.; Tlusty, D.; Toia, A.; Torii, H.; Toscano, L.; Tosello, F.; Traczyk, T.; Truesdale, D.; Trzaska, W. H.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Turvey, A. J.; Tveter, T. S.; Ulery, J.; Ullaland, K.; Uras, A.; Urbán, J.; Urciuoli, G. M.; Usai, G. L.; Vacchi, A.; Vajzer, M.; Vala, M.; Valencia Palomo, L.; Vallero, S.; van der Kolk, N.; van Leeuwen, M.; Vande Vyvre, P.; Vannucci, L.; Vargas, A.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vechernin, V.; Veldhoen, M.; Venaruzzo, M.; Vercellin, E.; Vergara, S.; Vernekohl, D. C.; Vernet, R.; Verweij, M.; Vickovic, L.; Viesti, G.; Vikhlyantsev, O.; Vilakazi, Z.; Villalobos Baillie, O.; Vinogradov, A.; Vinogradov, L.; Vinogradov, Y.; Virgili, T.; Viyogi, Y. P.; Vodopyanov, A.; Voloshin, K.; Voloshin, S.; Volpe, G.; von Haller, B.; Vranic, D.; Øvrebekk, G.; Vrláková, J.; Vulpescu, B.; Vyushin, A.; Wagner, B.; Wagner, V.; Wan, R.; Wang, D.; Wang, Y.; Wang, Y.; Watanabe, K.; Wessels, J. P.; Westerhoff, U.; Wiechula, J.; Wikne, J.; Wilde, M.; Wilk, A.; Wilk, G.; Williams, M. C. S.; Windelband, B.; Xaplanteris Karampatsos, L.; Yang, H.; Yang, S.; Yasnopolskiy, S.; Yi, J.; Yin, Z.; Yokoyama, H.; Yoo, I.-K.; Yu, W.; Yuan, X.; Yushmanov, I.; Zabrodin, E.; Zach, C.; Zampolli, C.; Zaporozhets, S.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zelnicek, P.; Zenin, A.; Zgura, I.; Zhalov, M.; Zhang, X.; Zhou, D.; Zichichi, A.; Zinovjev, G.; Zoccarato, Y.; Zynovyev, M.

2010-12-01

The first measurement of the charged-particle multiplicity density at midrapidity in Pb-Pb collisions at a center-of-mass energy per nucleon pair sNN=2.76TeV is presented. For an event sample corresponding to the most central 5% of the hadronic cross section, the pseudorapidity density of primary charged particles at midrapidity is 1584±4(stat)±76(syst), which corresponds to 8.3±0.4(syst) per participating nucleon pair. This represents an increase of about a factor 1.9 relative to pp collisions at similar collision energies, and about a factor 2.2 to central Au-Au collisions at sNN=0.2TeV. This measurement provides the first experimental constraint for models of nucleus-nucleus collisions at LHC energies.

Impurity-induced modulations in PdxNbSe3 coupled to charge-density-wave formation

NASA Astrophysics Data System (ADS)

Xue, Q.; Gong, Y.; Drake, D. L.; Qian, J.; Coleman, R. V.

1996-01-01

Very dilute amounts of Pd in PdxNbSe3 introduce long-range electronic modulations of wavelength 7b0, 4b0, 3b0, and 2b0 at room temperature as the Pd concentration increases in the range x=0.002 to x=0.02 while the low-temperature charge-density waves (CDW's) initially remain unchanged. For x>=0.02 the low-temperature CDW's are quenched while the NbSe3 structure remains intact, and the high-temperature modulations disappear, indicating a clear correlation between the two effects. The magnetoquantum oscillations due to magnetic breakdown first detect the band-structure shift followed by the sudden quenching of the nested Fermi surface sheets. The atomic force microscope scans show substantial charge transfer between chains caused by the Pd doping.

Injection-modulated polarity conversion by charge carrier density control via a self-assembled monolayer for all-solution-processed organic field-effect transistors

NASA Astrophysics Data System (ADS)

Roh, Jeongkyun; Lee, Taesoo; Kang, Chan-Mo; Kwak, Jeonghun; Lang, Philippe; Horowitz, Gilles; Kim, Hyeok; Lee, Changhee

2017-04-01

We demonstrated modulation of charge carrier densities in all-solution-processed organic field-effect transistors (OFETs) by modifying the injection properties with self-assembled monolayers (SAMs). The all-solution-processed OFETs based on an n-type polymer with inkjet-printed Ag electrodes were fabricated as a test platform, and the injection properties were modified by the SAMs. Two types of SAMs with different dipole direction, thiophenol (TP) and pentafluorobenzene thiol (PFBT) were employed, modifying the work function of the inkjet-printed Ag (4.9 eV) to 4.66 eV and 5.24 eV with TP and PFBT treatments, respectively. The charge carrier densities were controlled by the SAM treatment in both dominant and non-dominant carrier-channel regimes. This work demonstrates that control of the charge carrier densities can be efficiently achieved by modifying the injection property with SAM treatment; thus, this approach can achieve polarity conversion of the OFETs.

Accurate description of charge transport in organic field effect transistors using an experimentally extracted density of states

NASA Astrophysics Data System (ADS)

Roelofs, W. S. C.; Mathijssen, S. G. J.; Janssen, R. A. J.; de Leeuw, D. M.; Kemerink, M.

2012-02-01

The width and shape of the density of states (DOS) are key parameters to describe the charge transport of organic semiconductors. Here we extract the DOS using scanning Kelvin probe microscopy on a self-assembled monolayer field effect transistor (SAMFET). The semiconductor is only a single monolayer which has allowed extraction of the DOS over a wide energy range, pushing the methodology to its fundamental limit. The measured DOS consists of an exponential distribution of deep states with additional localized states on top. The charge transport has been calculated in a generic variable range-hopping model that allows any DOS as input. We show that with the experimentally extracted DOS an excellent agreement between measured and calculated transfer curves is obtained. This shows that detailed knowledge of the density of states is a prerequisite to consistently describe the transfer characteristics of organic field effect transistors.

Theory of charge density wave depinning by electromechanical effect

NASA Astrophysics Data System (ADS)

Quémerais, P.

2017-03-01

We discuss the first theory for the depinning of low-dimensional, incommensurate, charge density waves (CDWs) in the strong electron-phonon (e-p) regime. Arguing that most real CDWs systems invariably develop a gigantic dielectric constant (GDC) at very low frequencies, we propose an electromechanical mechanism which is based on a local field effect. At zero electric field and large enough e-p coupling the structures are naturally pinned by the lattice due to its discreteness, and develop modulation functions which are characterized by discontinuities. When the electric field is turned on, we show that it exists a finite threshold value for the electric field above which the discontinuities of the modulation functions vanish due to CDW deformation. The CDW is then free to move. The signature of this pinning/depinning transition as a function of the increasing electric field can be directly observed in the phonon spectrum by using inelastic neutrons or X-rays experiments.

Charge density wave transition in single-layer titanium diselenide

DOE PAGES

Chen, P.; Chan, Y. -H.; Fang, X. -Y.; ...

2015-11-16

A single molecular layer of titanium diselenide (TiSe 2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe 2 exhibits a charge density wave (CDW) transition at critical temperature T C=232±5 K, which is higher than the bulk T C=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below T C in conjunction with the emergencemore » of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less

Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis.

PubMed

Saravanan, Kandasamy; Kalaiarasi, Chinnasamy; Kumaradhas, Poomani

2017-12-01

Acetylcholinesterase (AChE) is an important enzyme responsible for Alzheimer's disease, as per report, keto-enol form of curcumin inhibits this enzyme. The present study aims to understand the binding mechanism of keto-enol curcumin with the recombinant human Acetylcholinesterase (rhAChE) from its conformational flexibility, intermolecular interactions, charge density distribution, and the electrostatic properties at the active site of rhAChE. To accomplish this, a molecular docking analysis of curcumin with the rhAChE was performed, which gives the structure and conformation of curcumin in the active site of rhAChE. Further, the charge density distribution and the electrostatic properties of curcumin molecule (lifted from the active site of rhAChE) were determined from the high level density functional theory (DFT) calculations coupled with the charge density analysis. On the other hand, the curcumin molecule was optimized (gas phase) using DFT method and further, the structure and charge density analysis were also carried out. On comparing the conformation, charge density distribution and the electrostatic potential of the active site form of curcumin with the corresponding gas phase form reveals that the above said properties are significantly altered when curcumin is present in the active site of rhAChE. The conformational stability and the interaction of curcumin in the active site are also studied using molecular dynamics simulation, which shows a large variation in the conformational geometry of curcumin as well as the intermolecular interactions.

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

PubMed

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

Anisotropic charge density wave in layered 1 T - TiS e 2

DOE PAGES

Qiao, Qiao; Zhou, Songsong; Tao, Jing; ...

2017-10-04

We present a three-dimensional study on the anisotropy of the charge density wave (CDW) in 1T-TiSe 2, by means of in situ atomically resolved electron microscopy at cryogenic temperatures in both reciprocal and real spaces. Using coherent nanoelectron diffraction, we observed short-range coherence of the in-plane CDW component while the long-range coherence of out-of-plane CDW component remains intact. An in-plane CDW coherence length of ~10 nm and an out-of-plane CDW coherence length of 17.5 nm, as a lower bound, were determined. The electron modulation was observed using electron energy-loss spectroscopy and verified by an orbital-projected density of states. Our integratedmore » approach reveals anisotropic CDW domains at the nanoscale, and illustrates electron modulation-induced symmetry breaking of a two-dimensional material in three dimensions, offering an opportunity to study the effect of reduced dimensionality in strongly correlated systems.« less

Mild prenatal protein malnutrition increases alpha2C-adrenoceptor density in the cerebral cortex during postnatal life and impairs neocortical long-term potentiation and visuo-spatial performance in rats.

PubMed

Soto-Moyano, Rubén; Valladares, Luis; Sierralta, Walter; Pérez, Hernán; Mondaca, Mauricio; Fernández, Victor; Burgos, Héctor; Hernández, Alejandro

2005-06-01

Mild reduction in the protein content of the mother's diet from 25 to 8% casein, calorically compensated by carbohydrates, does not alter body and brain weights of rat pups at birth, but leads to significant enhancements in the concentration and release of cortical noradrenaline during early postnatal life. Since central noradrenaline and some of its receptors are critically involved in long-term potentiation (LTP) and memory formation, this study evaluated the effect of mild prenatal protein malnutrition on the alpha2C-adrenoceptor density in the frontal and occipital cortices, induction of LTP in the same cortical regions and the visuo-spatial memory. Pups born from rats fed a 25% casein diet throughout pregnancy served as controls. At day 8 of postnatal age, prenatally malnourished rats showed a threefold increase in neocortical alpha2C-adrenoceptor density. At 60 days-of-age, alpha2C-adrenoceptor density was still elevated in the neocortex, and the animals were unable to maintain neocortical LTP and presented lower visuo-spatial memory performance. Results suggest that overexpression of neocortical alpha2C-adrenoceptors during postnatal life, subsequent to mild prenatal protein malnutrition, could functionally affect the synaptic networks subserving neocortical LTP and visuo-spatial memory formation.

Benchmark of 3D halo neutral simulation in TRANSP and FIDASIM and application to projected neutral-beam-heated NSTX-U plasmas

NASA Astrophysics Data System (ADS)

Liu, D.; Medley, S. S.; Gorelenkova, M. V.; Heidbrink, W. W.; Stagner, L.

2014-10-01

A cloud of halo neutrals is created in the vicinity of beam footprint during the neutral beam injection and the halo neutral density can be comparable with beam neutral density. Proper modeling of halo neutrals is critical to correctly interpret neutral particle analyzers (NPA) and fast ion D-alpha (FIDA) signals since these signals strongly depend on local beam and halo neutral density. A 3D halo neutral model has been recently developed and implemented inside TRANSP code. The 3D halo neutral code uses a ``beam-in-a-box'' model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components produce thermal halo neutrals that are tracked through successive halo neutral generations until an ionization event occurs or a descendant halo exits the box. A benchmark between 3D halo neural model in TRANSP and in FIDA/NPA synthetic diagnostic code FIDASIM is carried out. Detailed comparison of halo neutral density profiles from two codes will be shown. The NPA and FIDA simulations with and without 3D halos are applied to projections of plasma performance for the National Spherical Tours eXperiment-Upgrade (NSTX-U) and the effects of halo neutral density on NPA and FIDA signal amplitude and profile will be presented. Work supported by US DOE.

Optimized dielectric properties of SrTiO3:Nb /SrTiO3 (001) films for high field effect charge densities

NASA Astrophysics Data System (ADS)

Cai, Xiuyu; Frisbie, C. Daniel; Leighton, C.

2006-12-01

The authors report the growth, structural and electrical characterizations of SrTiO3 films deposited on conductive SrTiO3:Nb (001) substrates by high pressure reactive rf magnetron sputtering. Optimized deposition parameters yield smooth epitaxial layers of high crystalline perfection with a room temperature dielectric constant ˜200 (for a thickness of 1150Å). The breakdown fields in SrTiO3:Nb /SrTiO3/Ag capacitors are consistent with induced charge densities >1×1014cm-2 for both holes and electrons, making these films ideal for high charge density field effect devices.

Boosting the Energy Density of Carbon-Based Aqueous Supercapacitors by Optimizing the Surface Charge.

PubMed

Yu, Minghao; Lin, Dun; Feng, Haobin; Zeng, Yinxiang; Tong, Yexiang; Lu, Xihong

2017-05-08

The voltage of carbon-based aqueous supercapacitors is limited by the water splitting reaction occurring in one electrode, generally resulting in the promising but unused potential range of the other electrode. Exploiting this unused potential range provides the possibility for further boosting their energy density. An efficient surface charge control strategy was developed to remarkably enhance the energy density of multiscale porous carbon (MSPC) based aqueous symmetric supercapacitors (SSCs) by controllably tuning the operating potential range of MSPC electrodes. The operating voltage of the SSCs with neutral electrolyte was significantly expanded from 1.4 V to 1.8 V after simple adjustment, enabling the energy density of the optimized SSCs reached twice as much as the original. Such a facile strategy was also demonstrated for the aqueous SSCs with acidic and alkaline electrolytes, and is believed to bring insight in the design of aqueous supercapacitors. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Infinite charge mobility in muscovite at 300 K

NASA Astrophysics Data System (ADS)

Russell, F. Michael; Archilla, Juan F. R.; Frutos, Fabian; Medina-Carrasco, Santiago

2017-11-01

Evidence is presented for infinite charge mobility in natural crystals of muscovite mica at room temperature. Muscovite has a basic layered structure containing a flat monatomic sheet of potassium sandwiched between mirror silicate layers. It is an excellent electrical insulator. Studies of defects in muscovite crystals indicated that positive charge could propagate over great distances along atomic chains in the potassium sheets in the absence of an applied electric potential. The charge moved in association with anharmonic lattice excitations that moved at about sonic speed and created by nuclear recoil of the radioactive isotope 40K. This was verified by measuring currents passing through crystals when irradiated with energetic alpha particles at room temperature. The charge propagated more than 1000 times the range of the alpha particles of average energy and 250 times the range of channelling particles of maximum energy. The range is limited only by size of the crystal.

Effect of Primary-Ion Current Density on Charge Compensation in SIMS Analysis of a Quartz Glass

NASA Astrophysics Data System (ADS)

Inoue, Kazuyuki; Isogai, Akio

1988-05-01

In secondary ion mass spectrometry (SIMS) analysis of a quartz glass by means of negative ion bombardment, the effect of the negative ion current density (Ji) has been investigated. The results show that under lower Ji (<20 μA/cm2), time is required to compensate for the surface charge and the time is inversely proportional to Ji.

Numerical studies on alpha production from high energy proton beam interaction with Boron

NASA Astrophysics Data System (ADS)

Moustaizis, S. D.; Lalousis, P.; Hora, H.; Korn, G.

2017-05-01

Numerical investigations on high energy proton beam interaction with high density Boron plasma allows to simulate conditions concerning the alpha production from recent experimental measurements . The experiments measure the alpha production due to p11B nuclear fusion reactions when a laser-driven high energy proton beam interacts with Boron plasma produced by laser beam interaction with solid Boron. The alpha production and consequently the efficiency of the process depends on the initial proton beam energy, proton beam density, the Boron plasma density and temperature, and their temporal evolution. The main advantage for the p11B nuclear fusion reaction is the production of three alphas with total energy of 8.9 MeV, which could enhance the alpha heating effect and improve the alpha production. This particular effect is termed in the international literature as the alpha avalanche effect. Numerical results using a multi-fluid, global particle and energy balance, code shows the alpha production efficiency as a function of the initial energy of the proton beam, the Boron plasma density, the initial Boron plasma temperature and the temporal evolution of the plasma parameters. The simulations enable us to determine the interaction conditions (proton beam - B plasma) for which the alpha heating effect becomes important.

Structure of alpha-glycerophosphate Oxidase from Streptococcus sp.: a Template for the Mitochondrial alpha-glycerophosphate Dehydrogenase

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

T Colussi; D Parsonage; W Boles

The FAD-dependent {alpha}-glycerophosphate oxidase (GlpO) from Enterococcus casseliflavus and Streptococcus sp. was originally studied as a soluble flavoprotein oxidase; surprisingly, the GlpO sequence is 30-43% identical to those of the {alpha}-glycerophosphate dehydrogenases (GlpDs) from mitochondrial and bacterial sources. The structure of a deletion mutant of Streptococcus sp. GlpO (GlpO{Delta}, lacking a 50-residue insert that includes a flexible surface region) has been determined using multiwavelength anomalous dispersion data and refined at 2.3 {angstrom} resolution. Using the GlpO{Delta} structure as a search model, we have also determined the intact GlpO structure, as refined at 2.4 {angstrom} resolution. The first two domains ofmore » the GlpO fold are most closely related to those of the flavoprotein glycine oxidase, where they function in FAD binding and substrate binding, respectively; the GlpO C-terminal domain consists of two helix bundles and is not closely related to any known structure. The flexible surface region in intact GlpO corresponds to a segment of missing electron density that links the substrate-binding domain to a {beta}{beta}{alpha} element of the FAD-binding domain. In accordance with earlier biochemical studies (stabilizations of the covalent FAD-N5-sulfite adduct and p-quinonoid form of 8-mercapto-FAD), Ile430-N, Thr431-N, and Thr431-OG are hydrogen bonded to FAD-O2{alpha} in GlpO{Delta}, stabilizing the negative charge in these two modified flavins and facilitating transfer of a hydride to FAD-N5 (from Glp) as well. Active-site overlays with the glycine oxidase-N-acetylglycine and d-amino acid oxidase-d-alanine complexes demonstrate that Arg346 of GlpO{Delta} is structurally equivalent to Arg302 and Arg285, respectively; in both cases, these residues interact directly with the amino acid substrate or inhibitor carboxylate. The structural and functional divergence between GlpO and the bacterial and mitochondrial GlpDs is also

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

23. 175 TON CAPACITY CHARGING LADLE ON THE CHARGING AISLE ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

23. 175 TON CAPACITY CHARGING LADLE ON THE CHARGING AISLE OF THE BOP SHOP LOOKING SOUTH. HISTORIAN FOR SCALE. - U.S. Steel Duquesne Works, Basic Oxygen Steelmaking Plant, Along Monongahela River, Duquesne, Allegheny County, PA

Manipulating charge density waves in 1 T -TaS2 by charge-carrier doping: A first-principles investigation

NASA Astrophysics Data System (ADS)

Shao, D. F.; Xiao, R. C.; Lu, W. J.; Lv, H. Y.; Li, J. Y.; Zhu, X. B.; Sun, Y. P.

2016-09-01

The transition-metal dichalcogenide 1 T -TaS2 exhibits a rich set of charge-density-wave (CDW) orders. Recent investigations suggested that using light or an electric field can manipulate the commensurate CDW (CCDW) ground state. Such manipulations are considered to be determined by charge-carrier doping. Here we use first-principles calculations to simulate the carrier-doping effect on the CCDW in 1 T -TaS2 . We investigate the charge-doping effects on the electronic structures and phonon instabilities of the 1 T structure, and we analyze the doping-induced energy and distortion ratio variations in the CCDW structure. We found that both in bulk and monolayer 1 T -TaS2 , the CCDW is stable upon electron doping, while hole doping can significantly suppress the CCDW, implying different mechanisms of such reported manipulations. Light or positive perpendicular electric-field-induced hole doping increases the energy of the CCDW, so that the system transforms to a nearly commensurate CDW or a similar metastable state. On the other hand, even though the CCDW distortion is more stable upon in-plane electric-field-induced electron injection, some accompanied effects can drive the system to cross over the energy barrier from the CCDW to a nearly commensurate CDW or a similar metastable state. We also estimate that hole doping can introduce potential superconductivity with a Tc of 6-7 K. Controllable switching of different states such as a CCDW/Mott insulating state, a metallic state, and even a superconducting state can be realized in 1 T -TaS2 . As a result, this material may have very promising applications in future electronic devices.

21 CFR 866.5580 - Alpha-1-lipoprotein immuno-logical test system.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Alpha-1-lipoprotein immuno-logical test system....5580 Alpha-1-lipoprotein immuno-logical test system. (a) Identification. An alpha-1-lipoprotein... the alpha-1-lipoprotein (high-density lipoprotein) in serum and plasma. Measurement of alpha-1...

21 CFR 866.5580 - Alpha-1-lipoprotein immuno-logical test system.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Alpha-1-lipoprotein immuno-logical test system....5580 Alpha-1-lipoprotein immuno-logical test system. (a) Identification. An alpha-1-lipoprotein... the alpha-1-lipoprotein (high-density lipoprotein) in serum and plasma. Measurement of alpha-1...

21 CFR 866.5580 - Alpha-1-lipoprotein immuno-logical test system.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Alpha-1-lipoprotein immuno-logical test system....5580 Alpha-1-lipoprotein immuno-logical test system. (a) Identification. An alpha-1-lipoprotein... the alpha-1-lipoprotein (high-density lipoprotein) in serum and plasma. Measurement of alpha-1...

21 CFR 866.5580 - Alpha-1-lipoprotein immuno-logical test system.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Alpha-1-lipoprotein immuno-logical test system....5580 Alpha-1-lipoprotein immuno-logical test system. (a) Identification. An alpha-1-lipoprotein... the alpha-1-lipoprotein (high-density lipoprotein) in serum and plasma. Measurement of alpha-1...

Folate receptor {alpha} regulates cell proliferation in mouse gonadotroph {alpha}T3-1 cells

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

Yao, Congjun; Evans, Chheng-Orn; Stevens, Victoria L.

We have previously found that the mRNA and protein levels of the folate receptor alpha (FR{alpha}) are uniquely over-expressed in clinically human nonfunctional (NF) pituitary adenomas, but the mechanistic role of FR{alpha} has not fully been determined. We investigated the effect of FR{alpha} over-expression in the mouse gonadotroph {alpha}T3-1 cell line as a model for NF pituitary adenomas. We found that the expression and function of FR{alpha} were strongly up-regulated, by Western blotting and folic acid binding assay. Furthermore, we found a higher cell growth rate, an enhanced percentage of cells in S-phase by BrdU assay, and a higher PCNAmore » staining. These observations indicate that over-expression of FR{alpha} promotes cell proliferation. These effects were abrogated in the same {alpha}T3-1 cells when transfected with a mutant FR{alpha} cDNA that confers a dominant-negative phenotype by inhibiting folic acid binding. Finally, by real-time quantitative PCR, we found that mRNA expression of NOTCH3 was up-regulated in FR{alpha} over-expressing cells. In summary, our data suggests that FR{alpha} regulates pituitary tumor cell proliferation and mechanistically may involve the NOTCH pathway. Potentially, this finding could be exploited to develop new, innovative molecular targeted treatment for human NF pituitary adenomas.« less

Electron capture by U(91+) and U(92+) and ionization of U(90+) and U(91+)

NASA Technical Reports Server (NTRS)

Gould, H.; Greiner, D.; Lindstrom, P.; Symons, T. J. M.; Crawford, H.

1984-01-01

U(92+)/U(91+) and U(91+)/U(90+) electron-capture and ionization cross sections and equilibrium charge-state distributions are measured experimentally in mylar, Cu and Ta of varying thickness. Relativistic U(68+) ions at 437 or 962 MeV/nucleon are produced by a heavy-ion linear accelerator and synchrotron in tandem and passed through the target material into a magnetic specrometer and position-sensitive proportional counter for evaluation of charge states. The results are presented graphically and discussed. At 962 MeV/nucleon, beams containing 85 percent bare U(92+) nuclei are obtained using 150-mg/sq cm Cu or 85-mg/sq cm Ta; at 437 MeV/nucleon, 50 percent bare U(92+) nuclei are obtained with 90-mg/sq cm Cu. The techniques decribed can be applied to produce beams of bare U nuclei for acceleration to ultrarelativistic speeds or beams of few-electron U for atomic-physics experiments on quantum electrodynamics.

The thalidomide analogue CC-3052 inhibits HIV-1 and tumour necrosis factor-alpha (TNF-alpha) expression in acutely and chronically infected cells in vitro.

PubMed

La Maestra, L; Zaninoni, A; Marriott, J B; Lazzarin, A; Dalgleish, A G; Barcellini, W

2000-01-01

We investigated the in vitro effect of the water-soluble, highly stable thalidomide analogue CC-3052 on HIV-1 expression and TNF-alpha production in latently infected promonocytic U1 cells, acutely infected T cells and monocyte-derived human macrophages (MDM), and in mitogen-stimulated ex vivo cultures from patients with primary acute HIV-1 infection. HIV-1 expression was assessed by Northern blot analysis of RNAs, and ELISA for p24 antigen release and reverse transcriptase (RT) activity. TNF-alpha expression was evaluated by RT-polymerase chain reaction (PCR)-ELISA for mRNA and ELISA for protein secretion. We demonstrated that CC-3052 is able to inhibit HIV-1 expression, as evaluated by mRNA, p24 release and RT activity, in phorbol myristate acetate (PMA)- and cytokine-stimulated U1 cells. Furthermore, CC-3052 inhibited HIV-1 expression, as evaluated by p24 and RT activity, in acutely infected MDM and T cells. As far as TNF-alpha is concerned, CC-3052 significantly reduced TNF-alpha mRNA and protein secretion in PMA-stimulated U937 and U1 cells, and in PMA-stimulated uninfected and acutely infected MDM. Consistently, the addition of CC-3052 reduced TNF-alpha production in phytohaemagglutinin (PHA) and lipopolysaccharide (LPS)-stimulated whole blood cultures from patients during the primary acute phase of HIV-1 infection. Since TNF-alpha is among the most potent enhancers of HIV-1 expression, the effect of CC-3052 on TNF-alpha may account for its inhibitory activity on HIV-1 expression. Given the well documented immunopathological role of TNF-alpha and its correlation with viral load, advanced disease and poor prognosis, CC-3052 could be an interesting drug for the design of therapeutic strategies in association with anti-retroviral agents.

Ionic Strength, Surface Charge, and Packing Density Effects on the Properties of Peptide Self-Assembled Monolayers.

PubMed

Leo, Norman; Liu, Juan; Archbold, Ian; Tang, Yongan; Zeng, Xiangqun

2017-02-28

The various environmental parameters of packing density, ionic strength, and solution charge were examined for their effects on the properties of the immobilized peptide mimotope CH19 (CGSGSGSQLGPYELWELSH) that binds with the therapeutic antibody Trastuzumab (Herceptin) on a gold substrate. The immobilization of CH19 onto gold was examined with a quartz crystal microbalance (QCM). The QCM data showed the presence of intermolecular interactions resulting in the increase of viscoelastic properties of the peptide self-assembled monolayer (SAM). The CH19 SAM was diluted with CS7 (CGSGSGS) to decrease the packing density as CH19/CS7. The packing density and ionic strength parameters were evaluated by atomic force microscopy (AFM), ellipsometry, and QCM. AFM and ellipsometry showed a distinct conformational difference between CH19 and CH19/CS7, indicating a relationship between packing density and conformational state of the immobilized peptide. The CH19 SAM thickness was 40 Å with a rough topology, while the CH19/CS7 SAM thickness was 20 Å with a smooth topology. The affinity studies showed that the affinity of CH19 and CH19/CS7 to Trastuzumab were both on the order of 10 7 M -1 in undiluted PBS buffer, while the dilution of the buffer by 1000× increased both SAMs affinities to Trastuzumab to the order of 10 15 M -2 and changed the binding behavior from noncooperative to cooperative binding. This indicated that ionic strength had a more pronounced effect on binding properties of the CH19 SAM than packing density. Electrochemical impedance spectroscopy (EIS) was conducted on the CH19/CS7 SAM, which showed an increase in impedance after each EIS measurement cycle. Cyclic voltammetry on the CH19/CS7 SAM decreased impedance to near initial values. The impact of the packing density, buffer ionic strength, and local charge perturbation of the peptide SAM properties was interpreted based on the titratable sites in CH19 that could participate in the proton transfer and water

A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

NASA Astrophysics Data System (ADS)

Hiemstra, Tjisse; Van Riemsdijk, Willem H.

2009-08-01

A multisite surface complexation (MUSIC) model for ferrihydrite (Fh) has been developed. The surface structure and composition of Fh nanoparticles are described in relation to ion binding and surface charge development. The site densities of the various reactive surface groups, the molar mass, the mass density, the specific surface area, and the particle size are quantified. As derived theoretically, molecular mass and mass density of nanoparticles will depend on the types of surface groups and the corresponding site densities and will vary with particle size and surface area because of a relatively large contribution of the surface groups in comparison to the mineral core of nanoparticles. The nano-sized (˜2.6 nm) particles of freshly prepared 2-line Fh as a whole have an increased molar mass of M ˜ 101 ± 2 g/mol Fe, a reduced mass density of ˜3.5 ± 0.1 g/cm 3, both relatively to the mineral core. The specific surface area is ˜650 m 2/g. Six-line Fh (5-6 nm) has a molar mass of M ˜ 94 ± 2 g/mol, a mass density of ˜3.9 ± 0.1 g/cm 3, and a surface area of ˜280 ± 30 m 2/g. Data analysis shows that the mineral core of Fh has an average chemical composition very close to FeOOH with M ˜ 89 g/mol. The mineral core has a mass density around ˜4.15 ± 0.1 g/cm 3, which is between that of feroxyhyte, goethite, and lepidocrocite. These results can be used to constrain structural models for Fh. Singly-coordinated surface groups dominate the surface of ferrihydrite (˜6.0 ± 0.5 nm -2). These groups can be present in two structural configurations. In pairs, the groups either form the edge of a single Fe-octahedron (˜2.5 nm -2) or are present at a single corner (˜3.5 nm -2) of two adjacent Fe octahedra. These configurations can form bidentate surface complexes by edge- and double-corner sharing, respectively, and may therefore respond differently to the binding of ions such as uranyl, carbonate, arsenite, phosphate, and others. The relatively low PZC of

Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence

NASA Astrophysics Data System (ADS)

Medebach, Martin; Jordán, Raquel Chuliá; Reiber, Holger; Schöpe, Hans-Joachim; Biehl, Ralf; Evers, Martin; Hessinger, Dirk; Olah, Julianna; Palberg, Thomas; Schönberger, Ernest; Wette, Patrick

2005-09-01

We report on extensive measurements in the low-frequency limit of the ac conductivity of colloidal fluids and crystals formed from charged colloidal spheres suspended in de-ionized water. Temperature was varied in a range of 5°C<Θ<35°C and the particle number density n between 0.2 and 25μm-3 for the larger, respectively, 2.75 and 210μm-3 for the smaller of two investigated species. At fixed Θ the conductivity increased linearly with increasing n without any significant change at the fluid-solid phase boundary. At fixed n it increased with increasing Θ and the increase was more pronounced for larger n. Lacking a rigorous electrohydrodynamic treatment for counterion-dominated systems we describe our data with a simple model relating to Drude's theory of metal conductivity. The key parameter is an effectively transported particle charge or valence Z*. All temperature dependencies other than that of Z* were taken from literature. Within experimental resolution Z* was found to be independent of n irrespective of the suspension structure. Interestingly, Z* decreases with temperature in near quantitative agreement with numerical calculations.

Cramer's rule, Quarks Fractional electric charge, A scientific exploration or a possible mathematical electric charge value?

NASA Astrophysics Data System (ADS)

Estakhr, Ahmad Reza

2013-03-01

In linear algebra, [Cramer's rule][1] is an explicit formula for the solution of a system of linear equations with as many equations as unknowns. 2u+1d=1 1u+2d=0 a_1d+b_1u=c_1, a_2d +b_2u=c_2 u={c_1b_2- c_2b_1}/{a_1b_2-a_2b_1} and d={a_1c_2-a_2c_1}/{a_1b_2-a_2b_1} u=+2/3 d=-1/3 now i think an up quark has no electric charge and infact this is down quark which has electeric charge of (+1,-1), then fractional electric charge completely breakdown 2u(0)+1d(+1)=+1 1u (0)+d(-1)+d(+1)=0 which means probabilities is associated with unknown parameters, Thus, Quarks fractional electric charge value is possible charge of quarks ``not'' accurate value. And also it is consisted with neutron decay, While bound neutrons in stable nuclei are stable, free neutrons are unstable; they undergo beta decay with a mean lifetime of just under 15 minutes (881.5 ± 1.5 s). (thanks god!) Free neutrons decay by emission of an electron and an electron antineutrino to become a proton, a process known as beta decay n^0 to p^{+1}+e^{-1}+ overline ν_e ref 1: http://en.wikipedia.org/wiki/Cramer's_rule

Model-based Optimization and Feedback Control of the Current Density Profile Evolution in NSTX-U

NASA Astrophysics Data System (ADS)

Ilhan, Zeki Okan

Nuclear fusion research is a highly challenging, multidisciplinary field seeking contributions from both plasma physics and multiple engineering areas. As an application of plasma control engineering, this dissertation mainly explores methods to control the current density profile evolution within the National Spherical Torus eXperiment-Upgrade (NSTX-U), which is a substantial upgrade based on the NSTX device, which is located in Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ. Active control of the toroidal current density profile is among those plasma control milestones that the NSTX-U program must achieve to realize its next-step operational goals, which are characterized by high-performance, long-pulse, MHD-stable plasma operation with neutral beam heating. Therefore, the aim of this work is to develop model-based, feedforward and feedback controllers that can enable time regulation of the current density profile in NSTX-U by actuating the total plasma current, electron density, and the powers of the individual neutral beam injectors. Motivated by the coupled, nonlinear, multivariable, distributed-parameter plasma dynamics, the first step towards control design is the development of a physics-based, control-oriented model for the current profile evolution in NSTX-U in response to non-inductive current drives and heating systems. Numerical simulations of the proposed control-oriented model show qualitative agreement with the high-fidelity physics code TRANSP. The next step is to utilize the proposed control-oriented model to design an open-loop actuator trajectory optimizer. Given a desired operating state, the optimizer produces the actuator trajectories that can steer the plasma to such state. The objective of the feedforward control design is to provide a more systematic approach to advanced scenario planning in NSTX-U since the development of such scenarios is conventionally carried out experimentally by modifying the tokamak's actuator

Peroxisome proliferator-activated receptor {alpha}-independent peroxisome proliferation

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

Zhang Xiuguo; Tanaka, Naoki; Nakajima, Takero

2006-08-11

Hepatic peroxisome proliferation, increases in the numerical and volume density of peroxisomes, is believed to be closely related to peroxisome proliferator-activated receptor {alpha} (PPAR{alpha}) activation; however, it remains unknown whether peroxisome proliferation depends absolutely on this activation. To verify occurrence of PPAR{alpha}-independent peroxisome proliferation, fenofibrate treatment was used, which was expected to significantly enhance PPAR{alpha} dependence in the assay system. Surprisingly, a novel type of PPAR{alpha}-independent peroxisome proliferation and enlargement was uncovered in PPAR{alpha}-null mice. The increased expression of dynamin-like protein 1, but not peroxisome biogenesis factor 11{alpha}, might be associated with the PPAR{alpha}-independent peroxisome proliferation at least in part.

A stochastic model for photon noise induced by charged particles in multiplier phototubes of the space telescope fine guidance sensors

NASA Technical Reports Server (NTRS)

Howell, L. W.; Kennel, H. F.

1984-01-01

The Space Telescope (ST) is subjected to charged particle strikes in its space environment. ST's onboard fine guidance sensors utilize multiplier phototubes (PMT) for attitude determination. These tubes, when subjected to charged particle strikes, generate spurious photons in the form of Cerenkov radiation and fluorescence which give rise to unwanted disturbances in the pointing of the telescope. A stochastic model for the number of these spurious photons which strike the photocathode of the multiplier phototube which in turn produce the unwanted photon noise are presented. The model is applicable to both galactic cosmic rays and charged particles trapped in the Earth's radiation belts. The model which was programmed allows for easy adaption to a wide range of particles and different parameters for the phototube of the multiplier. The probability density functions for photons noise caused by protons, alpha particles, and carbon nuclei were using thousands of simulated strikes. These distributions are used as part of an overall ST dynamics simulation. The sensitivity of the density function to changes in the window parameters was also investigated.

Stochastic model for photon noise induced by charged particles in multiplier phototubes of the Hubble Space Telescope fine guidance sensors

NASA Technical Reports Server (NTRS)

Howell, L. W.; Kennel, H. F.

1986-01-01

The Space Telescope (ST) is subjected to charged particle strikes in its space environment. ST's onboard fine guidance sensors utilize multiplier phototubes (PMT) for attitude determination. These tubes, when subjected to charged particle strikes, generate spurious photons in the form of Cerenkov radiation and fluorescence which give rise to unwanted disturbances in the pointing of the telescope. A stochastic model for the number of these spurious photons which strike the photocathodes of the multiplier phototube which in turn produce the unwanted photon noise are presented. The model is applicable to both galactic cosmic rays and charged particles trapped in the earth's radiation belts. The model which was programmed allows for easy adaption to a wide range of particles and different parameters for the phototube of the multiplier. The probability density functions for photons noise caused by protons, alpha particles, and carbon nuclei were using thousands of simulated strikes. These distributions are used as part of an overall ST dynamics simulation. The sensitivity of the density function to changes in the window parameters was also investigated.

Charge density wave order in 1D mirror twin boundaries of single-layer MoSe 2

DOE PAGES

Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; ...

2016-04-18

Here, We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe 2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe 2 and MoS 2. Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent densitymore » of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.« less

The alpha(3) Scheme - A Fourth-Order Neutrally Stable CESE Solver

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung

2007-01-01

The conservation element and solution element (CESE) development is driven by a belief that a solver should (i) enforce conservation laws in both space and time, and (ii) be built from a non-dissipative (i.e., neutrally stable) core scheme so that the numerical dissipation can be controlled effectively. To provide a solid foundation for a systematic CESE development of high order schemes, in this paper we describe a new 4th-order neutrally stable CESE solver of the advection equation Theta u/Theta + alpha Theta u/Theta x = 0. The space-time stencil of this two-level explicit scheme is formed by one point at the upper time level and three points at the lower time level. Because it is associated with three independent mesh variables u(sup n) (sub j), (u(sub x))(sup n) (sub j) , and (uxz)(sup n) (sub j) (the numerical analogues of u, Theta u/Theta x, and Theta(exp 2)u/Theta x(exp 2), respectively) and four equations per mesh point, the new scheme is referred to as the alpha(3) scheme. As in the case of other similar CESE neutrally stable solvers, the alpha(3) scheme enforces conservation laws in space-time locally and globally, and it has the basic, forward marching, and backward marching forms. These forms are equivalent and satisfy a space-time inversion (STI) invariant property which is shared by the advection equation. Based on the concept of STI invariance, a set of algebraic relations is developed and used to prove that the alpha(3) scheme must be neutrally stable when it is stable. Moreover it is proved rigorously that all three amplification factors of the alpha(3) scheme are of unit magnitude for all phase angles if |v| <= 1/2 (v = alpha delta t/delta x). This theoretical result is consistent with the numerical stability condition |v| <= 1/2. Through numerical experiments, it is established that the alpha(3) scheme generally is (i) 4th-order accurate for the mesh variables u(sup n) (sub j) and (ux)(sup n) (sub j); and 2nd-order accurate for (uxx)(sup n) (sub

27 CFR 21.95 - Alpha terpineol.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2013-04-01 2013-04-01 false Alpha terpineol. 21.95 Section 21.95 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... Alpha terpineol. (a) Boiling point at 752mm 218.8-219.4 °C. (b) Density at 15° 0.9386. (c) Refractive...

27 CFR 21.95 - Alpha terpineol.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2012-04-01 2012-04-01 false Alpha terpineol. 21.95 Section 21.95 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... Alpha terpineol. (a) Boiling point at 752mm 218.8-219.4 °C. (b) Density at 15° 0.9386. (c) Refractive...

27 CFR 21.95 - Alpha terpineol.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2014-04-01 2014-04-01 false Alpha terpineol. 21.95 Section 21.95 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... Alpha terpineol. (a) Boiling point at 752mm 218.8-219.4 °C. (b) Density at 15° 0.9386. (c) Refractive...

27 CFR 21.95 - Alpha terpineol.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Alpha terpineol. 21.95 Section 21.95 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... Alpha terpineol. (a) Boiling point at 752mm 218.8-219.4 °C. (b) Density at 15° 0.9386. (c) Refractive...

27 CFR 21.95 - Alpha terpineol.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 27 Alcohol, Tobacco Products and Firearms 1 2011-04-01 2011-04-01 false Alpha terpineol. 21.95 Section 21.95 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT... Alpha terpineol. (a) Boiling point at 752mm 218.8-219.4 °C. (b) Density at 15° 0.9386. (c) Refractive...

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

NASA Astrophysics Data System (ADS)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Charge density wave modulation and gap measurements in CeTe 3

DOE PAGES

Ralevic, U.; Lazarevic, N.; Baum, A.; ...

2016-10-14

Here, we present a study of charge density wave (CDW) ordering in CeTe 3 at room temperature using a scanning tunneling microscope and Raman spectroscopy. Two characteristic CDW ordering wave vectors obtained from the Fourier analysis are assessed to be |c* – q|=4.19nm –1 and |q|=10.26nm –1 where |c*|=2π/c is the reciprocal lattice vector. The scanning tunneling spectroscopy measurements, along with inelastic light (Raman) scattering measurements, show a CDW gap Δ max of approximately 0.37 eV. In addition to the CDW modulation, we observe an organization of the Te sheet atoms in an array of alternating V- and N-shaped groupsmore » along the CDW modulation, as predicted in the literature.« less

The role of positively charged amino acids and electrostatic interactions in the complex of U1A protein and U1 hairpin II RNA

PubMed Central

Law, Michael J.; Linde, Michael E.; Chambers, Eric J.; Oubridge, Chris; Katsamba, Phinikoula S.; Nilsson, Lennart; Haworth, Ian S.; Laird-Offringa, Ite A.

2006-01-01

Previous kinetic investigations of the N-terminal RNA recognition motif (RRM) domain of spliceosomal protein U1A, interacting with its RNA target U1 hairpin II, provided experimental evidence for a ‘lure and lock’ model of binding in which electrostatic interactions first guide the RNA to the protein, and close range interactions then lock the two molecules together. To further investigate the ‘lure’ step, here we examined the electrostatic roles of two sets of positively charged amino acids in U1A that do not make hydrogen bonds to the RNA: Lys20, Lys22 and Lys23 close to the RNA-binding site, and Arg7, Lys60 and Arg70, located on ‘top’ of the RRM domain, away from the RNA. Surface plasmon resonance-based kinetic studies, supplemented with salt dependence experiments and molecular dynamics simulation, indicate that Lys20 predominantly plays a role in association, while nearby residues Lys22 and Lys23 appear to be at least as important for complex stability. In contrast, kinetic analyses of residues away from the RNA indicate that they have a minimal effect on association and stability. Thus, well-positioned positively charged residues can be important for both initial complex formation and complex maintenance, illustrating the multiple roles of electrostatic interactions in protein–RNA complexes. PMID:16407334

Measurements of high energy loss rates of fast highly charged U ions channeled in thin silicon crystals

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

Ray, C.; Chevallier, M.; Dauvergne, D.

2011-07-01

The results of two channeling experiments show that highly charged heavy ions at moderate velocities (v<charge throughout the crystal, which is not the case for projectiles traveling in random conditions. Although channeled projectiles experience reduced electron densities, their energy loss rate, that is, at first order, proportional tomore » the square of the ions charge, is then strongly enhanced. This feature could be used as a step for decelerating highly charged ions from the high energies that are needed to produce them, and also to improve our understanding of the slowing down of very highly charged projectiles at low velocities, for which the current perturbative models are not well suited.« less

Anatomical gradients in proliferation and differentiation of embryonic rat CNS accessed by buoyant density fractionation: alpha 3, beta 3 and gamma 2 GABAA receptor subunit co-expression by post-mitotic neocortical neurons correlates directly with cell buoyancy.

PubMed

Maric, D; Maric, I; Ma, W; Lahojuji, F; Somogyi, R; Wen, X; Sieghart, W; Fritschy, J M; Barker, J L

1997-03-01

Development of the CNS occurs as a complex cascade of pre-programmed events involving distinct phases of cell proliferation and differentiation. Here we show these phases correlate with cells of specific buoyant densities which can be readily accessed by density gradient fractionation. Sprague-Dawley dams were pulse-labelled with bromodeoxyuridine (BrdU) and selected regions of embryonic (E) CNS tissues at E11-22 dissociated with papain into single-cell suspensions. Proliferative cell populations were assessed by anti-BrdU and propidium iodide staining using flow cytometry. Cell differentiation was evaluated using molecular and immunocytochemical probes against mRNAs and antigens differentiating the neuroepithelial, neuronal and glial cell lineages. The results show the emergence of distinctive spatiotemporal changes in BrdU+ populations throughout the CNS during embryonic development, which were followed by corresponding changes in the cellular distributions of antigens distinguishing specific cell types. Fractionation of neocortical cells using discontinuous Percoll gradients revealed that an increasing number of cells increase their buoyancy during corticogenesis. Immunocytochemical and molecular characterization showed that the proliferative and progenitor cell populations are for the most part associated with lower buoyancy or higher specific buoyant densities (> 1.056 g/ml) whereas the post-mitotic, differentiated neurons generally separated into fractions of higher buoyancy or lower specific buoyant densities (< 1.043 g/ml). Immunostaining with antibodies against several GABAA receptor subunits (alpha 3, beta 3, gamma 2) revealed that the highest percent (70-90%) of immunopositive cells could be identified in the most buoyant, differentiating neurons found in the cortical plate/subplate regions, with the lowest percent of the immunopositive cells found in the least buoyant, proliferative and progenitor cell populations originating from the ventricular

Determination of (236)U and transuranium elements in depleted uranium ammunition by alpha-spectrometry and ICP-MS.

PubMed

Desideri, D; Meli, M A; Roselli, C; Testa, C; Boulyga, S F; Becker, J S

2002-11-01

It is well known that ammunition containing depleted uranium (DU) was used by NATO during the Balkan conflict. To evaluate the origin of DU (the enrichment of natural uranium or the reprocessing of spent nuclear fuel) it is necessary to directly detect the presence of activation products ((236)U, (239)Pu, (240)Pu, (241)Am, and (237)Np) in the ammunition. In this work the analysis of actinides by alpha-spectrometry was compared with that by inductively coupled plasma mass spectrometry (ICP-MS) after selective separation of ultratraces of transuranium elements from the uranium matrix. (242)Pu and (243)Am were added to calculate the chemical yield. Plutonium was separated from uranium by extraction chromatography, using tri- n-octylamine (TNOA), with a decontamination factor higher than 10(6); after elution plutonium was determined by ICP-MS ((239)Pu and (240)Pu) and alpha-spectrometry ((239+240)Pu) after electroplating. The concentration of Pu in two DU penetrator samples was 7 x 10(-12) g g(-1) and 2 x 10(-11) g g(-1). The (240)Pu/(239)Pu isotope ratio in one penetrator sample (0.12+/-0.04) was significantly lower than the (240)Pu/(239)Pu ratios found in two soil samples from Kosovo (0.35+/-0.10 and 0.27+/-0.07). (241)Am was separated by extraction chromatography, using di(2-ethylhexyl)phosphoric acid (HDEHP), with a decontamination factor as high as 10(7). The concentration of (241)Am in the penetrator samples was 2.7 x 10(-14) g g(-1) and <9.4 x 10(-15) g g(-1). In addition (237)Np was detected at ultratrace levels. In general, ICP-MS and alpha-spectrometry results were in good agreement. The presence of anthropogenic radionuclides ((236)U, (239)Pu,(240)Pu, (241)Am, and (237)Np) in the penetrators indicates that at least part of the uranium originated from the reprocessing of nuclear fuel. Because the concentrations of radionuclides are very low, their radiotoxicological effect is negligible.

First quantitative measurements of charged-particle stopping and its dependence on electron temperature and density in Inertial-Confinement-Fusion plasmas

NASA Astrophysics Data System (ADS)

Frenje, J.; Li, C. K.; Séguin, F.; Zylstra, A.; Rinderknecht, H.; Petrasso, R.; Delettrez, J.; Glebov, V.; Sangster, T.

2013-10-01

We report on the first quantitative measurements of charged-particle stopping in Inertial-Confinement-Fusion (ICF) plasmas at various conditions. In these experiments, four charged fusion products from the DD and D3He reactions in D3He gas-filled filled implosions were used to determine the stopping power of ICF plasmas at electron temperatures (Te) , ion temperatures (Ti) , and areal densities (ρR) in the range of 0.6-4.0 keV, 3-14 keV and 2-10 mg/cm2, respectively. The resulting data, in the form of measured energy downshift of the charged fusion products, clearly indicate that the stopping-power function depends strongly on Te. It was also observed that the stopping-power function change in characteristics for higher-density implosions in which ions and electrons equilibrate faster, resulting in higher Te relative to Ti and higher ρR s. These results will be modelled by Landau-Spitzer theory and contrasted to different stopping-power models. This work was partially supported by the US DOE, NLUF, LLE, and GA.

Magnon gap formation and charge density wave effect on thermoelectric properties in SmNiC2 compound

NASA Astrophysics Data System (ADS)

Kim, Jin-Hee; Rhyee, Jong-Soo; Kwon, Yong Seung

2013-03-01

We studied the magnetic, electrical, and thermal properties of polycrystalline compound of SmNiC2. The electrical resistivity and magnetization measurement show the interplay between the charge density wave at TCDW = 157 K and the ferromagnetic ordering of Tc = 18 K. Below the ferromagnetic transition temperature, we observed the magnon gap formation of 4.3 ~ 4.4 meV by ρ(T) and Cp(T) measurements. The charge density wave is attributed to the increase of Seebeck coefficient resulting in the increase of power factor S2 σ . The thermoelectric figure-of-merit ZT significantly increases due to the increase of power factor at TCDW = 157 K. Here we argue that the competing interaction between electron-phonon and electron-magnon couplings exhibits the unconventional behavior of electrical and thermal properties. This research was supported by Basic Science Research Program (2011-0021335), Nano-Material Technology Development Program (2011-0030147), and Mid-career Research Program (Strategy) (No. 2012R1A2A1A03005174) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology.

Quasiparticle interference, quasiparticle interactions, and the origin of the charge density wave in 2H-NbSe2.

PubMed

Arguello, C J; Rosenthal, E P; Andrade, E F; Jin, W; Yeh, P C; Zaki, N; Jia, S; Cava, R J; Fernandes, R M; Millis, A J; Valla, T; Osgood, R M; Pasupathy, A N

2015-01-23

We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe2 that we measure by scanning tunneling spectroscopic imaging. We show, from the momentum and energy dependence of the quasiparticle interference, that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe2. We demonstrate that, by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wave vector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiology and the interactions. In 2H-NbSe2, we use this combination to confirm that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the charge density wave ordering wave vector.

Comparative study of DFT+U functionals for non-collinear magnetism

NASA Astrophysics Data System (ADS)

Ryee, Siheon; Han, Myung Joon

2018-07-01

We performed comparative analysis for DFT+U functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO4 and Sr2IrO4 as examples, we investigated the results out of two formalisms based on charge-only density and spin density functional plus U calculations. Our results show that the ground state spin order in terms of tilting angle is strongly dependent on Hund J. In particular, the opposite behavior of canting angles as a function of J is found for LiNiPO4. The dependence on the other physical parameters such as Hubbard U and Slater parameterization is investigated. We also discuss the formal aspects of these functional dependences as well as parameter dependences. The current study provides useful information and important intuition for the first-principles calculation of non-collinear magnetic materials.

Rare earth substitutional impurities in germanium: A hybrid density functional theory study

NASA Astrophysics Data System (ADS)

Igumbor, E.; Omotoso, E.; Tunhuma, S. M.; Danga, H. T.; Meyer, W. E.

2017-10-01

The Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional by means of density functional theory has been used to model the electronic and structural properties of rare earth (RE) substitutional impurities in germanium (REGe) . The formation and charge state transition energies for the REGe (RE = Ce, Pr, Er and Eu) were calculated. The energy of formation for the neutral charge state of the REGe lies between -0.14 and 3.13 eV. The formation energy result shows that the Pr dopant in Ge (PrGe) has the lowest formation energy of -0.14 eV, and is most energetically favourable under equilibrium conditions. The REGe induced charge state transition levels within the band gap of Ge. Shallow acceptor levels were induced by both the Eu (EuGe) and Pr (PrGe) dopants in Ge. The CeGe and ErGe exhibited properties of negative-U ordering with effective-U values of -0.85 and -1.07 eV, respectively.

Analysis of plutonium isotope ratios including 238Pu/239Pu in individual U-Pu mixed oxide particles by means of a combination of alpha spectrometry and ICP-MS.

PubMed

Esaka, Fumitaka; Yasuda, Kenichiro; Suzuki, Daisuke; Miyamoto, Yutaka; Magara, Masaaki

2017-04-01

Isotope ratio analysis of individual uranium-plutonium (U-Pu) mixed oxide particles contained within environmental samples taken from nuclear facilities is proving to be increasingly important in the field of nuclear safeguards. However, isobaric interferences, such as 238 U with 238 Pu and 241 Am with 241 Pu, make it difficult to determine plutonium isotope ratios in mass spectrometric measurements. In the present study, the isotope ratios of 238 Pu/ 239 Pu, 240 Pu/ 239 Pu, 241 Pu/ 239 Pu, and 242 Pu/ 239 Pu were measured for individual Pu and U-Pu mixed oxide particles by a combination of alpha spectrometry and inductively coupled plasma mass spectrometry (ICP-MS). As a consequence, we were able to determine the 240 Pu/ 239 Pu, 241 Pu/ 239 Pu, and 242 Pu/ 239 Pu isotope ratios with ICP-MS after particle dissolution and chemical separation of plutonium with UTEVA resins. Furthermore, 238 Pu/ 239 Pu isotope ratios were able to be calculated by using both the 238 Pu/( 239 Pu+ 240 Pu) activity ratios that had been measured through alpha spectrometry and the 240 Pu/ 239 Pu isotope ratios determined through ICP-MS. Therefore, the combined use of alpha spectrometry and ICP-MS is useful in determining plutonium isotope ratios, including 238 Pu/ 239 Pu, in individual U-Pu mixed oxide particles. Copyright © 2016 Elsevier B.V. All rights reserved.

Charge Behaviors around Oxide Device/Pseudo-Physiological Solution Interface with Molecular Dynamic Simulations

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Shibuta, Yasushi; Sakata, Toshiya

2013-12-01

In this study, we investigated the charge behaviors of ions and water molecules at the oxide device/pseudo-physiological solution interface by use of molecular dynamics (MD) simulations because the detection principle of semiconductor-based biosensors is based on the detection of charge density changes at the oxide sensing surface in physiological environments. In particular, we designed an alpha-quartz (100) surface with some charges corresponding to pH=5.5 so that the ionic behaviors for 500 mM each of Na+ and Cl- around the interface were calculated under the surface condition with charges, considering a real system. As a result of the simulation, we defined the region of Debye length from the calculated potential distribution, in which some parameters such as diffusion coefficient and the vibration of water molecules around the interface differed from those of the bulk solution. The elucidation of the solid/liquid interfacial behaviors by the simulation technique should deepen our understanding of the detection principle of semiconductor-based biosensors and will give guidelines for the design of a bio-interface in the field of biosensing technology, because they cannot be demonstrated experimentally.

Active Control of Charge Density Waves at Degenerate Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Vinnakota, Raj; Genov, Dentcho

We present numerical modeling of an active electronically controlled highly confined charge-density waves, i.e. surface plasmon polaritons (SPPs) at the metallurgic interfaces of degenerate semiconductor materials. An electro-optic switching element for fully-functional plasmonic circuits based on p-n junction semiconductor Surface Plasmon Polariton (SPP) waveguide is shown. Two figures of merits are introduced and parametric study has been performed identifying the device optimal operation range. The Indium Gallium Arsenide (In0.53Ga0.47As) is identified as the best semiconductor material for the device providing high optical confinement, reduced system size and fast operation. The electro-optic SPP switching element is shown to operate at signal modulation up to -24dB and switching rates surpassing 100GHz, thus potentially providing a new pathway toward bridging the gap between electronic and photonic devices. The current work is funded by the NSF EPSCoR CIMM project under award #OIA-1541079.

Management of Deep Brain Stimulator Battery Failure: Battery Estimators, Charge Density, and Importance of Clinical Symptoms

PubMed Central

Fakhar, Kaihan; Hastings, Erin; Butson, Christopher R.; Foote, Kelly D.; Zeilman, Pam; Okun, Michael S.

2013-01-01

Objective We aimed in this investigation to study deep brain stimulation (DBS) battery drain with special attention directed toward patient symptoms prior to and following battery replacement. Background Previously our group developed web-based calculators and smart phone applications to estimate DBS battery life (http://mdc.mbi.ufl.edu/surgery/dbs-battery-estimator). Methods A cohort of 320 patients undergoing DBS battery replacement from 2002–2012 were included in an IRB approved study. Statistical analysis was performed using SPSS 20.0 (IBM, Armonk, NY). Results The mean charge density for treatment of Parkinson’s disease was 7.2 µC/cm2/phase (SD = 3.82), for dystonia was 17.5 µC/cm2/phase (SD = 8.53), for essential tremor was 8.3 µC/cm2/phase (SD = 4.85), and for OCD was 18.0 µC/cm2/phase (SD = 4.35). There was a significant relationship between charge density and battery life (r = −.59, p<.001), as well as total power and battery life (r = −.64, p<.001). The UF estimator (r = .67, p<.001) and the Medtronic helpline (r = .74, p<.001) predictions of battery life were significantly positively associated with actual battery life. Battery status indicators on Soletra and Kinetra were poor predictors of battery life. In 38 cases, the symptoms improved following a battery change, suggesting that the neurostimulator was likely responsible for symptom worsening. For these cases, both the UF estimator and the Medtronic helpline were significantly correlated with battery life (r = .65 and r = .70, respectively, both p<.001). Conclusions Battery estimations, charge density, total power and clinical symptoms were important factors. The observation of clinical worsening that was rescued following neurostimulator replacement reinforces the notion that changes in clinical symptoms can be associated with battery drain. PMID:23536810

Electric Double Layer electrostatics of spherical polyelectrolyte brushes with pH-dependent charge density

NASA Astrophysics Data System (ADS)

Li, Hao; Chen, Guang; Sinha, Shayandev; Das, Siddhartha; Soft Matter, Interfaces,; Energy Laboratory (Smiel) Team

Understanding the electric double layer (EDL) electrostatics of spherical polyelectrolyte (PE) brushes, which are spherical particles grafted with PE layers, is essential for appropriate use of PE-grfated micro-nanoparticles for targeted drug delivery, oil recovery, water harvesting, emulsion stabilization, emulsion breaking, etc. Here we elucidate the EDL electrostatics of spherical PE brushes for the case where the PE exhibits pH-dependent charge density. This pH-dependence necessitates the consideration of explicit hydrogen ion concentration, which in turn dictates the distribution of monomers along the length of the grafted PE. This monomer distribution is shown to be a function of the nature of the sphere (metallic or a charged or uncharged dielectric or a liquid-filled sphere). All the calculations are performed for the case where the PE electrostatics can be decoupled from the PE elastic and excluded volume effects. Initial predictions are also provided for the case where such decoupling is not possible.

Formation and stability of water-soluble, molecular polyelectrolyte complexes: effects of charge density, mixing ratio, and polyelectrolyte concentration.

PubMed

Shovsky, Alexander; Varga, Imre; Makuska, Ricardas; Claesson, Per M

2009-06-02

The formation of complexes with stoichiometric (1:1) as well as nonstoichiometric (2:1) and (1:2) compositions between oppositely charged synthetic polyelectrolytes carrying strong ionic groups and significantly different molecular weights is reported in this contribution. Poly(sodium styrenesulfonate) (NaPSS) was used as polyanion, and a range of copolymers with various molar ratios of the poly(methacryloxyethyltrimethylammonium) chloride, poly(METAC), and the nonionic poly(ethylene oxide) ether methacrylate, poly(PEO45MEMA), were used as polycations. Formation and stability of PECs have been investigated by dynamic and static light scattering (LS), turbidity, and electrophoretic mobility measurements as a function of polyelectrolyte solution concentration, charge density of the cationic polyelectrolyte, and mixing ratio. The data obtained demonstrate that in the absence of PEO45 side chains the 100% charged polymer (polyMETAC) formed insoluble PECs with PSS that precipitate from solution when exact stoichiometry is achieved. In nonstoichiometric complexes (1:2) and (2:1) large colloidally stable aggregates were formed. The presence of even a relatively small amount of PEO45 side chains (25%) in the cationic copolymer was sufficient for preventing precipitation of the formed stoichiometric and nonstoichiometric complexes. These PEC's are sterically stabilized by the PEO45 chains. By further increasing the PEO45 side-chain content (50 and 75%) of the cationic copolymer, small, water-soluble molecular complexes could be formed. The data suggest that PSS molecules and the charged backbone of the cationic brush form a compact core, and with sufficiently high PEO45 chain density (above 25%) molecular complexes are formed that are stable over prolonged times.

Spacelab experiment: ALAE, Atmospheric Lyman-Alpha Emissions

NASA Technical Reports Server (NTRS)

1980-01-01

A spectrophotometer associated with two absorption cells, one filled with hydrogen and the other with deuterium, is described for use in studying various sources of Lyman-alpha emission in the atmosphere, in the interplanetary medium, and possibly in the galactic medium. As the result of charge exchange, Lyman-alpha emission is possibly present in auroral zones, equatorial zones, and at the foot of the polar cusp, where the solar wind interacts directly with the neutral atmosphere. Some emission is also expected from the plasma guns on board Spacelab. The use of the absorption cell is also a test for determining if the presence of geocoronal and interplanetary emission will prevent future astronomical observations of Lyman-alpha emissions.

Acceleration of low-energy protons and alpha particles at interplanetary shock waves

NASA Technical Reports Server (NTRS)

Scholer, M.; Hovestadt, D.; Ipavich, F. M.; Gloeckler, G.

1983-01-01

The low-energy protons and alpha particles in the energy range 30 keV/charge to 150 keV/charge associated with three different interplanetary shock waves in the immediate preshock and postshock region are studied using data obtained by the ISEE 3. The spatial distributions in the preshock and postshock medium are presented, and the dependence of the phase space density at different energies on the distance from the shock and on the form of the distribution function of both species immediately at the shock is examined. It is found that in the preshock region the particles are flowing in the solar wind frame of reference away from the shock and in the postshock medium the distribution is more or less isotropic in this frame of reference. The distribution function in the postshock region can be represented by a power law in energy which has the same spectral exponent for both protons and alpha particles. It is concluded that the first-order Fermi acceleration process can consistently explain the data, although the spectra of diffuse bow shock associated particles are different from the spectra of the interplanetary shock-associated particles in the immediate vicinity of the shock. In addition, the mean free path of the low energy ions in the preshock medium is found to be considerably smaller than the mean free path determined by the turbulence of the background interplanetary medium.

3-Isobutyl-1-methylxanthine increases alpha-1-adrenergic receptor sensitivity and density in DDT1-MF2 smooth muscle cells.

PubMed

Schachter, J B; Wolfe, B B

1995-01-01

The effect of chronic exposure of DDT1-MF2 smooth muscle cells to the phosphodiesterase inhibitor 3-isobutyl-1-methylxanthine (IBMX) was investigated with regard to the dynamics of alpha-1-adrenergic receptors. After 48 hr of exposure to 750 microM IBMX, the magnitude of the maximal phospholipase C response to norepinephrine was increased approximately 2-fold and the potency of norepinephrine was increased almost 3-fold. Similar effects were noted for the response to ATP. The density of alpha-1-adrenergic receptors, as defined by [3H]-prazosin binding to membranes was increased 2-fold. In addition, chronic treatment with IBMX prevented agonist-induced desensitization of alpha-1-adrenergic receptors and enhanced the rate of receptor resensitization subsequent to desensitization by a combination of agonist and phorbol ester. These effects appear to be regulated by a cyclic AMP-dependent mechanism. Thus, chronic exposure of smooth muscle cells to phosphodiesterase inhibition may activate compensatory mechanisms that lead to enhanced sensitivity to contractile stimuli. The potential importance of such compensatory mechanisms in the treatment and etiology of smooth muscle dysfunction is briefly discussed.

Fluorescent nuclear track detectors for alpha radiation microdosimetry.

PubMed

Kouwenberg, J J M; Wolterbeek, H T; Denkova, A G; Bos, A J J

2018-06-07

While alpha microdosimetry dates back a couple of decades, the effects of localized energy deposition of alpha particles are often still unclear since few comparative studies have been performed. Most modern alpha microdosimetry studies rely for large parts on simulations, which negatively impacts both the simplicity of the calculations and the reliability of the results. A novel microdosimetry method based on the Fluorescent Nuclear Track Detector, a versatile tool that can measure individual alpha particles at sub-micron resolution, yielding accurate energy, fluence and dose rate measurements, was introduced to address these issues. Both the detectors and U87 glioblastoma cell cultures were irradiated using an external Am241 alpha source. The alpha particle tracks measured with a Fluorescent Nuclear Track Detector were used together with high resolution 3D cell geometries images to calculate the nucleus dose distribution in the U87 glioblastoma cells. The experimentally obtained microdosimetry parameters were thereafter applied to simulations of 3D U87 cells cultures (spheroids) with various spatial distributions of isotopes to evaluate the effect of the nucleus dose distribution on the expected cell survival. The new experimental method showed good agreement with the analytically derived nucleus dose distributions. Small differences (< 5%) in the relative effectiveness were found for isotopes in the cytoplasm and on the cell membrane versus external irradiation, while isotopes located in the nucleus or on the nuclear membrane showed a substantial increase in relative effectiveness (33 - 51%). The ease-of-use, good accuracy and use of experimentally derived characteristics of the radiation field make this method superior to conventional simulation-based microdosimetry studies. Considering the uncertainties found in alpha radionuclide carriers in-vivo and in-vitro, together with the large contributions from the relative biological effectiveness and the oxygen

Simulation Study on Jet Formability and Damage Characteristics of a Low-Density Material Liner

PubMed Central

Tang, Wenhui; Ran, Xianwen

2018-01-01

The shaped charge tandem warhead is an effective weapon against the ERA (explosive reactive armor). Whether the pre-warhead can reliably initiate the ERA directly determines the entire performance of the tandem warhead. The existing shaped charge pre-warhead mostly adopts a metal shaped jet, which effectively initiates the ERA, but interferes the main shaped jet. This article, on the other hand, explores the possibility of producing a pre-warhead using a low-density material as the liner. The nonlinear dynamic analysis software Autodyn-2D is used to simulate and compare three kinds of low-density shaped jets, including floatglass, Lucite, and Plexiglas, to the copper shaped jet in the effectiveness of impacting ERA. Based on the integrative criteria (including u-d initiation criterion, explosive reactive degree, explosive pressure, and particle velocity of the panels), it can be determined whether the low-density shaped jet can reliably initiate the sandwich charge. The results show that the three kinds of low-density shaped jets can not only initiate the reaction armor, but are also superior to the existing copper shaped jet in ductility, jet tip velocity, jet tip diameter, and the mass; namely, it is feasible to use the low-density material shaped jet to destroy the ERA. PMID:29300351

Anomalous low strain induced by surface charge in nanoporous gold with low relative density.

PubMed

Liu, Feng; Ye, Xing-Long; Jin, Hai-Jun

2017-07-26

The surface stress induced axial strain in a fiber-like solid is larger than its radical strain, and is also greater than the radical strain in similar-sized spherical solids. It is thus envisaged that the surface-induced macroscopic dimension change (i.e., actuation strain) in nanoporous gold (NPG) increases with decreasing relative density, or alternatively, with an increasing ratio between volumes of fiber-like ligaments and sphere-like nodes. In this study, electrochemical actuations of NPG with similar structure sizes, same (oxide-covered) surface state but different relative densities were characterized in situ in response to surface charging/discharging. We found that the actuation strain amplitude did not increase, but decreased dramatically with decreasing relative density of NPG, in contrast to the above prediction. The actuation strain decreased abruptly when the relative density of NPG was decreased to below 0.25, when the Au content in the AuAg precursor was below 20 at%. Further studies indicate that this anomalous behavior cannot be explained by potential- or size-dependences of the elasticity, the structure difference arising from different dealloying rates, or additional strain induced by the external load during dilatometry experiments. In NPG with low relative density, mutual movements of nano-ligaments may occur in the pore space and disconnected regions, which may compensate the local strain in ligaments and account for the anomalous low actuation strain in macroscopic NPG samples.

Enabling fast charging – Battery thermal considerations

DOE PAGES

Keyser, Matthew; Pesaran, Ahmad; Li, Qibo; ...

2017-10-23

Battery thermal barriers are reviewed with regards to extreme fast charging. Present-day thermal management systems for battery electric vehicles are inadequate in limiting the maximum temperature rise of the battery during extreme fast charging. If the battery thermal management system is not designed correctly, the temperature of the cells could reach abuse temperatures and potentially send the cells into thermal runaway. Furthermore, the cell and battery interconnect design needs to be improved to meet the lifetime expectations of the consumer. Each of these aspects is explored and addressed as well as outlining where the heat is generated in a cell,more » the efficiencies of power and energy cells, and what type of battery thermal management solutions are available in today’s market. Here, thermal management is not a limiting condition with regard to extreme fast charging, but many factors need to be addressed especially for future high specific energy density cells to meet U.S. Department of Energy cost and volume goals.« less

Enabling fast charging – Battery thermal considerations

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

Keyser, Matthew; Pesaran, Ahmad; Li, Qibo

Battery thermal barriers are reviewed with regards to extreme fast charging. Present-day thermal management systems for battery electric vehicles are inadequate in limiting the maximum temperature rise of the battery during extreme fast charging. If the battery thermal management system is not designed correctly, the temperature of the cells could reach abuse temperatures and potentially send the cells into thermal runaway. Furthermore, the cell and battery interconnect design needs to be improved to meet the lifetime expectations of the consumer. Each of these aspects is explored and addressed as well as outlining where the heat is generated in a cell,more » the efficiencies of power and energy cells, and what type of battery thermal management solutions are available in today’s market. Here, thermal management is not a limiting condition with regard to extreme fast charging, but many factors need to be addressed especially for future high specific energy density cells to meet U.S. Department of Energy cost and volume goals.« less

Narrowband noise study of sliding charge density waves in NbSe 3 nanoribbons

DOE PAGES

Onishi, Seita; Jamei, Mehdi; Zettl, Alex

2017-01-12

Transport properties (dc electrical resistivity, threshold electric field, and narrow-band noise) are reported for nanoribbon specimens of NbSe 3 with thicknesses as low as 18 nm. As the sample thickness decreases, the resistive anomalies characteristic of the charge density wave (CDW) state are suppressed and the threshold fields for nonlinear CDW conduction apparently diverge. Narrow-band noise measurements allow determination of the concentration of carriers condensed in the CDW state n c , reflective of the CDW order parameter Δ. Although the CDW transition temperatures are relatively independent of sample thickness, in the lower CDW state Δ decreases dramatically with decreasingmore » sample thickness.« less

Narrowband noise study of sliding charge density waves in NbSe3 nanoribbons

NASA Astrophysics Data System (ADS)

Onishi, Seita; Jamei, Mehdi; Zettl, Alex

2017-02-01

Transport properties (dc electrical resistivity, threshold electric field, and narrow-band noise) are reported for nanoribbon specimens of NbSe3 with thicknesses as low as 18 nm. As the sample thickness decreases, the resistive anomalies characteristic of the charge density wave (CDW) state are suppressed and the threshold fields for nonlinear CDW conduction apparently diverge. Narrow-band noise measurements allow determination of the concentration of carriers condensed in the CDW state n c , reflective of the CDW order parameter Δ. Although the CDW transition temperatures are relatively independent of sample thickness, in the lower CDW state Δ decreases dramatically with decreasing sample thickness.

Hispanic and Immigrant Paradoxes in U.S. Breast Cancer Mortality: Impact of Neighborhood Poverty and Hispanic Density.

PubMed

Pruitt, Sandi L; Tiro, Jasmin A; Xuan, Lei; Lee, Simon J Craddock

2016-12-14

To test the Hispanic and Immigrant Paradoxes-i.e., survival advantages despite a worse risk factor profile-and the modifying role of neighborhood context, we examined associations between patient ethnicity, birthplace, neighborhood Hispanic density and neighborhood poverty among 166,254 female breast cancer patients diagnosed 1995-2009 in Texas, U.S. Of all, 79.9% were non-Hispanic White, 15.8% Hispanic U.S.-born, and 4.2% Hispanic foreign-born. We imputed birthplace for the 60.7% of Hispanics missing birthplace data using multiple imputation. Shared frailty Cox proportional hazard models (patients nested within census tracts) adjusted for age, diagnosis year, stage, grade, histology, urban/rural residence, and local mammography capacity. Whites (vs. U.S.-born Hispanics) had increased all-cause and breast cancer mortality. Foreign-born (vs. U.S.-born) Hispanics had increased all-cause and breast cancer mortality. Living in higher Hispanic density neighborhoods was generally associated with increased mortality, although associations differed slightly in magnitude and significance by ethnicity, birthplace, and neighborhood poverty. We found no evidence of an Immigrant Paradox and some evidence of a Hispanic Paradox where protective effects were limited to U.S.-born Hispanics. Contrary to prior studies, foreign birthplace and residence in higher Hispanic density neighborhoods were associated with increased mortality. More research on intersections between ethnicity, birthplace and neighborhood context are needed.

alpha-(Phenylazo)-4-nitrobenzyl cyanide, a new acid-base indicator.

PubMed

Légrádi, L

1970-02-01

A new acid-base indicator, alpha-(phenylazo)-4-nitrobenzyl cyanide, is proposed. The indicator changes colour from yellow to violet in the presence of alkali owing to the formation of a nitronic acid structure. This indicator is applicable for the titration of weak acids in acetone and ethanol media or in a mixture of these organic solvents and water, with 0.1M aqueous sodium hydroxide as titrant. The absorption spectra have been recorded for the indicator in 25%, 50% and 75% aqueous ethanol and acetone. By means of the spectra the dissociation constants in these media have been determined. The pK value of alpha-(phenylazo)-4-nitrobenzyl cyanide is 12.10 in water, and is decreased considerably in acetone but only slightly in ethanol. This behaviour is similar to that of positively charged weak acids and irregular for a weak acid carrying no charge or a negative charge.

U.S.A. National Surface Rock Density Map - Part 2

NASA Astrophysics Data System (ADS)

Winester, D.

2016-12-01

A map of surface rock densities over the USA has been developed by the NOAA-National Geodetic Survey (NGS) as part of its Gravity for the Redefinition of the American Vertical Datum (GRAV-D) Program. GRAV-D is part of an international effort to generate a North American gravimetric geoid for use as the vertical datum reference surface. As a part of modeling process, it is necessary to eliminate from the observed gravity data the topographic and density effects of all masses above the geoid. However, the long-standing tradition in geoid modeling, which is to use an average rock density (e.g. 2.67 g/cm3), does not adequately represent the variety of lithologies in the USA. The U.S. Geological Survey has assembled a downloadable set of surface geologic formation maps (typically 1:100,000 to 1:500, 000 scale in NAD27) in GIS format. The lithologies were assigned densities typical of their rock type (Part 1) and these variety of densities were then rasterized and averaged over one arc-minute areas. All were then transformed into WGS84 datum. Thin layers of alluvium and some water bodies (interpreted to be less than 40 m thick) have been ignored in deference to underlying rocks. Deep alluvial basins have not been removed, since they represent significant fraction of local mass. The initial assumption for modeling densities will be that the surface rock densities extend down to the geoid. If this results in poor modeling, variable lithologies with depth can be attempted. Initial modeling will use elevations from the SRTM DEM. A map of CONUS densities is presented (denser lithologies are shown brighter). While a visual map at this scale does show detailed features, digital versions are available upon request. Also presented are some pitfalls of using source GIS maps digitized from variable reference sources, including the infamous `state line faults.'

Electron-beam-charged dielectrics: Internal charge distribution

NASA Technical Reports Server (NTRS)

Beers, B. L.; Pine, V. W.

1981-01-01

Theoretical calculations of an electron transport model of the charging of dielectrics due to electron bombardment are compared to measurements of internal charge distributions. The emphasis is on the distribution of Teflon. The position of the charge centroid as a function of time is not monotonic. It first moves deeper into the material and then moves back near to the surface. In most time regimes of interest, the charge distribution is not unimodal, but instead has two peaks. The location of the centroid near saturation is a function of the incident current density. While the qualitative comparison of theory and experiment are reasonable, quantitative comparison shows discrepancies of as much as a factor of two.

Internal Charging

NASA Technical Reports Server (NTRS)

Minow, Joseph I.

2014-01-01

(1) High energy (>100keV) electrons penetrate spacecraft walls and accumulate in dielectrics or isolated conductors; (2) Threat environment is energetic electrons with sufficient flux to charge circuit boards, cable insulation, and ungrounded metal faster than charge can dissipate; (3) Accumulating charge density generates electric fields in excess of material breakdown strenght resulting in electrostatic discharge; and (4) System impact is material damage, discharge currents inside of spacecraft Faraday cage on or near critical circuitry, and RF noise.

Surface charge dynamics and OH and H number density distributions in near-surface nanosecond pulse discharges at a liquid / vapor interface

NASA Astrophysics Data System (ADS)

Winters, Caroline; Petrishchev, Vitaly; Yin, Zhiyao; Lempert, Walter R.; Adamovich, Igor V.

2015-10-01

The present work provides insight into surface charge dynamics and kinetics of radical species reactions in nanosecond pulse discharges sustained at a liquid-vapor interface, above a distilled water surface. The near-surface plasma is sustained using two different discharge configurations, a surface ionization wave discharge between two exposed metal electrodes and a double dielectric barrier discharge. At low discharge pulse repetition rates (~100 Hz), residual surface charge deposition after the discharge pulse is a minor effect. At high pulse repetition rates (~10 kHz), significant negative surface charge accumulation over multiple discharge pulses is detected, both during alternating polarity and negative polarity pulse trains. Laser induced fluorescence (LIF) and two-photon absorption LIF (TALIF) line imaging are used for in situ measurements of spatial distributions of absolute OH and H atom number densities in near-surface, repetitive nanosecond pulse discharge plasmas. Both in a surface ionization wave discharge and in a double dielectric barrier discharge, peak measured H atom number density, [H] is much higher compared to peak OH number density, due to more rapid OH decay in the afterglow between the discharge pulses. Higher OH number density was measured near the regions with higher plasma emission intensity. Both OH and especially H atoms diffuse out of the surface ionization wave plasma volume, up to several mm from the liquid surface. Kinetic modeling calculations using a quasi-zero-dimensional H2O vapor / Ar plasma model are in qualitative agreement with the experimental data. The results demonstrate the experimental capability of in situ radical species number density distribution measurements in liquid-vapor interface plasmas, in a simple canonical geometry that lends itself to the validation of kinetic models.

Superficial Collagen Fibril Modulus and Pericellular Fixed Charge Density Modulate Chondrocyte Volumetric Behaviour in Early Osteoarthritis

PubMed Central

Turunen, Siru M.; Han, Sang Kuy; Herzog, Walter; Korhonen, Rami K.

2013-01-01

The aim of this study was to investigate if the experimentally detected altered chondrocyte volumetric behavior in early osteoarthritis can be explained by changes in the extracellular and pericellular matrix properties of cartilage. Based on our own experimental tests and the literature, the structural and mechanical parameters for normal and osteoarthritic cartilage were implemented into a multiscale fibril-reinforced poroelastic swelling model. Model simulations were compared with experimentally observed cell volume changes in mechanically loaded cartilage, obtained from anterior cruciate ligament transected rabbit knees. We found that the cell volume increased by 7% in the osteoarthritic cartilage model following mechanical loading of the tissue. In contrast, the cell volume decreased by 4% in normal cartilage model. These findings were consistent with the experimental results. Increased local transversal tissue strain due to the reduced collagen fibril stiffness accompanied with the reduced fixed charge density of the pericellular matrix could increase the cell volume up to 12%. These findings suggest that the increase in the cell volume in mechanically loaded osteoarthritic cartilage is primarily explained by the reduction in the pericellular fixed charge density, while the superficial collagen fibril stiffness is suggested to contribute secondarily to the cell volume behavior. PMID:23634175

Robust statistical reconstruction for charged particle tomography

DOEpatents

Schultz, Larry Joe; Klimenko, Alexei Vasilievich; Fraser, Andrew Mcleod; Morris, Christopher; Orum, John Christopher; Borozdin, Konstantin N; Sossong, Michael James; Hengartner, Nicolas W

2013-10-08

Systems and methods for charged particle detection including statistical reconstruction of object volume scattering density profiles from charged particle tomographic data to determine the probability distribution of charged particle scattering using a statistical multiple scattering model and determine a substantially maximum likelihood estimate of object volume scattering density using expectation maximization (ML/EM) algorithm to reconstruct the object volume scattering density. The presence of and/or type of object occupying the volume of interest can be identified from the reconstructed volume scattering density profile. The charged particle tomographic data can be cosmic ray muon tomographic data from a muon tracker for scanning packages, containers, vehicles or cargo. The method can be implemented using a computer program which is executable on a computer.

The specificity of induction of alpha-galactosidase from Saccharomyces carlsbergensis.

PubMed

Flórez, I G; Lazo, P S; Ochoa, A G; Gascón, S

1981-04-17

A number of sugars and derivatives have been tested for their ability to induce the synthesis of alpha-galactosidase from Saccharomyces carlsbergensis. Besides galactose and the substrates of the enzyme melibiose, raffinose and stachyose, D-galacturonic acid, L-arabinose, D-tagatose, methyl-alpha-D-galactoside, lactose and isopropyl-beta-D-thiogalactoside were able to act as inducers. Of these, methyl-alpha-D-galactoside, lactose, isopropyl-beta-D-thiogalactoside and L-arabinose have been shown to be gratuitous inducers with which kinetic studies of induction have been carried out. Lactose was the most efficient inducer, giving a maximal differential rate of synthesis of the enzyme of 110 mU/10(7) cells at a concentration of 180 mM, followed by L-arabinose (60 mU/10(7) cells at 40 mM), isopropyl-beta-D-thiogalactoside (43 mU/10(7) cells at 60 mM) and methyl-alpha-D-galactoside (25 mU/10(7) cells at 150 mM). The concentration of inducer required to obtain half-maximal induction was similar for lactose, L-arabinose and isopropyl-beta-D-thiogalactoside and about 5-fold higher for methyl-alpha-D-galactoside. The property of the compounds to act as inducers was compared to their ability to interact with the enzyme and the results discussed in terms of the molecular structures which are recognized by the enzyme and by the induction machinery.

Origin of the charge gap in LaMnPO

DOE PAGES

McNally, D. E.; Simonson, Jack W.; Post, K. W.; ...

2014-11-18

In this paper, we present high temperature inelastic neutron scattering and magnetic susceptibility measurements of the antiferromagnetic insulator LaMnPO that are consistent with the presence of two-dimensional magnetic correlations up to a temperature T max≈700K»T N=375 K, the Néel temperature. Optical transmission measurements show the T=300 K direct charge gap Δ=1 eV has decreased only marginally by 500 K and suggest it decreases by only 10% at T max. Density functional theory and dynamical mean-field theory calculations reproduce a direct charge gap in paramagnetic LaMnPO only when a strong Hund's coupling J H=0.9 eV is included, as well as on-sitemore » Hubbard U=8 eV. In conclusion, our results show that LaMnPO is a Mott-Hund's insulator, in which the charge gap is rather insensitive to antiferromagnetic exchange coupling.« less

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study.

PubMed

Flores, Efracio Mamani; Gouvea, Rogério Almeida; Piotrowski, Maurício Jeomar; Moreira, Mário Lucio

2018-02-14

The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered to be of critical importance for the efficiency of Grätzel-type solar cells, the efficiency of charge separation and the efficiency of charge carrier transfer. Thus, one research focus is the combination of semiconductor materials with the aim of reducing charge recombination, which occurs by spatial charge separation. From an experimental point of view, the combining of materials can be achieved by decorating a core with a shell of another material resulting in a core-shell system, which allows control of the desired photoelectronic properties. In this context, a computational simulation is mandatory for the atomistic understanding of possible semiconductor combinations and for the prediction of their properties. Considering the construction of ZnO/ZnX (X = S, Se or Te) interfaces, we seek to investigate the electronic influence of the shell (ZnX) on the core (ZnO) and, consequently, find out which of the interfaces would present the appropriate properties for (Grätzel-type) solar cell applications. To perform this study, we have employed density functional theory (DFT) calculations, considering the Perdew-Burke-Ernzerhof (PBE) functional. However, it is well-known that plain DFT fails to describe strong electronic correlated materials where, in general, an underestimation of the band gap is obtained. Thus, to obtain the correct description of the electronic properties, a Hubbard correction was employed, i.e. PBE+U calculations. The PBE+U methodology provided the correct electronic structure properties for bulk ZnO in good agreement with experimental values (99.4%). The ZnO/ZnX interfaces were built and were composed of six ZnO layers and two ZnX layers, which represents the decoration process. The core-shell band gap was 2.2 eV for ZnO/ZnS, ∼1.71 eV for ZnO/ZnSe and ∼0.95 eV for ZnO/ZnTe, which also exhibited a type-II band

Effect of high magnetic fields on the charge density wave properties of KMo 6O 17

NASA Astrophysics Data System (ADS)

Rötger, A.; Dumas, J.; Marcus, J.; Schlenker, C.; Ulmet, J. P.; Audouard, A.; Askenazy, S.

1992-03-01

The electrical resistivity of the purple bronze KMo 6O 17 has been studied between 2 and 88 K with pulsed magnetic fields up to 35 T. Several anomalies are found on the curves Δρ/ρ(B) at different temperatures. The low field results are compared with previous measurements of susceptibility and magnetization. A phase diagram which may show a field displaced charge density wave instability and field induced transitions is proposed.

Quasiparticle interference, quasiparticle interactions, and the origin of the charge density wave in 2 H – NbSe 2

DOE PAGES

Arguello, C. J.; Rosenthal, E. P.; Andrade, E. F.; ...

2015-01-21

We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe₂ that we measure by scanning tunneling spectroscopic imaging. We show, from the momentum and energy dependence of the quasiparticle interference, that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe₂. We demonstrate that, by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wave vector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiologymore » and the interactions. In 2H-NbSe₂, we use this combination to confirm that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the charge density wave ordering wave vector.« less

Solar Wind Charge Exchange Studies Of Highly Charged Ions On Atomic Hydrogen

NASA Astrophysics Data System (ADS)

Draganić, I. N.; Seely, D. G.; McCammon, D.; Havener, C. C.

2011-06-01

Accurate studies of low-energy charge exchange (CX) are critical to understanding underlying soft X-ray radiation processes in the interaction of highly charged ions from the solar wind with the neutral atoms and molecules in the heliosphere, cometary comas, planetary atmospheres, interstellar winds, etc.. Particularly important are the CX cross sections for bare, H-like, and He-like ions of C, N, O and Ne, which are the dominant charge states for these heavier elements in the solar wind. Absolute total cross sections for single electron capture by H-like ions of C, N, O and fully-stripped O ions from atomic hydrogen have been measured in an expanded range of relative collision energies (5 eV/u-20 keV/u) and compared to previous H-oven measurements. The present measurements are performed using a merged-beams technique with intense highly charged ion beams extracted from a 14.5 GHz ECR ion source installed on a high voltage platform at the Oak Ridge National Laboratory. For the collision energy range of 0.3 keV/u-3.3 keV/u, which corresponds to typical ion velocities in the solar wind, the new measurements are in good agreement with previous H-oven measurements. The experimental results are discussed in detail and compared with theoretical calculations where available.

Polymorphisms in the estrogen receptor alpha gene (ESR1), daily cycling estrogen and mammographic density phenotypes.

PubMed

Fjeldheim, F N; Frydenberg, H; Flote, V G; McTiernan, A; Furberg, A-S; Ellison, P T; Barrett, E S; Wilsgaard, T; Jasienska, G; Ursin, G; Wist, E A; Thune, I

2016-10-07

Single nucleotide polymorphisms (SNPs) involved in the estrogen pathway and SNPs in the estrogen receptor alpha gene (ESR1 6q25) have been linked to breast cancer development, and mammographic density is an established breast cancer risk factor. Whether there is an association between daily estradiol levels, SNPs in ESR1 and premenopausal mammographic density phenotypes is unknown. We assessed estradiol in daily saliva samples throughout an entire menstrual cycle in 202 healthy premenopausal women in the Norwegian Energy Balance and Breast Cancer Aspects I study. DNA was genotyped using the Illumina Golden Gate platform. Mammograms were taken between days 7 and 12 of the menstrual cycle, and digitized mammographic density was assessed using a computer-assisted method (Madena). Multivariable regression models were used to study the association between SNPs in ESR1, premenopausal mammographic density phenotypes and daily cycling estradiol. We observed inverse linear associations between the minor alleles of eight measured SNPs (rs3020364, rs2474148, rs12154178, rs2347867, rs6927072, rs2982712, rs3020407, rs9322335) and percent mammographic density (p-values: 0.002-0.026), these associations were strongest in lean women (BMI, ≤23.6 kg/m 2. ). The odds of above-median percent mammographic density (>28.5 %) among women with major homozygous genotypes were 3-6 times higher than those of women with minor homozygous genotypes in seven SNPs. Women with rs3020364 major homozygous genotype had an OR of 6.46 for above-median percent mammographic density (OR: 6.46; 95 % Confidence Interval 1.61, 25.94) when compared to women with the minor homozygous genotype. These associations were not observed in relation to absolute mammographic density. No associations between SNPs and daily cycling estradiol were observed. However, we suggest, based on results of borderline significance (p values: 0.025-0.079) that the level of 17β-estradiol for women with the minor genotype for rs

Imaging Plasma Density Structures in the Soft X-Rays Generated by Solar Wind Charge Exchange with Neutrals

NASA Astrophysics Data System (ADS)

Sibeck, David G.; Allen, R.; Aryan, H.; Bodewits, D.; Brandt, P.; Branduardi-Raymont, G.; Brown, G.; Carter, J. A.; Collado-Vega, Y. M.; Collier, M. R.; Connor, H. K.; Cravens, T. E.; Ezoe, Y.; Fok, M.-C.; Galeazzi, M.; Gutynska, O.; Holmström, M.; Hsieh, S.-Y.; Ishikawa, K.; Koutroumpa, D.; Kuntz, K. D.; Leutenegger, M.; Miyoshi, Y.; Porter, F. S.; Purucker, M. E.; Read, A. M.; Raeder, J.; Robertson, I. P.; Samsonov, A. A.; Sembay, S.; Snowden, S. L.; Thomas, N. E.; von Steiger, R.; Walsh, B. M.; Wing, S.

2018-06-01

Both heliophysics and planetary physics seek to understand the complex nature of the solar wind's interaction with solar system obstacles like Earth's magnetosphere, the ionospheres of Venus and Mars, and comets. Studies with this objective are frequently conducted with the help of single or multipoint in situ electromagnetic field and particle observations, guided by the predictions of both local and global numerical simulations, and placed in context by observations from far and extreme ultraviolet (FUV, EUV), hard X-ray, and energetic neutral atom imagers (ENA). Each proposed interaction mechanism (e.g., steady or transient magnetic reconnection, local or global magnetic reconnection, ion pick-up, or the Kelvin-Helmholtz instability) generates diagnostic plasma density structures. The significance of each mechanism to the overall interaction (as measured in terms of atmospheric/ionospheric loss at comets, Venus, and Mars or global magnetospheric/ionospheric convection at Earth) remains to be determined but can be evaluated on the basis of how often the density signatures that it generates are observed as a function of solar wind conditions. This paper reviews efforts to image the diagnostic plasma density structures in the soft (low energy, 0.1-2.0 keV) X-rays produced when high charge state solar wind ions exchange electrons with the exospheric neutrals surrounding solar system obstacles. The introduction notes that theory, local, and global simulations predict the characteristics of plasma boundaries such the bow shock and magnetopause (including location, density gradient, and motion) and regions such as the magnetosheath (including density and width) as a function of location, solar wind conditions, and the particular mechanism operating. In situ measurements confirm the existence of time- and spatial-dependent plasma density structures like the bow shock, magnetosheath, and magnetopause/ionopause at Venus, Mars, comets, and the Earth. However, in situ

Electronic Transport Behaviors due to Charge Density Waves in Ni-Nb-Zr-H Glassy Alloys

NASA Astrophysics Data System (ADS)

Fukuhara, Mikio; Umemori, Yoshimasa

2013-11-01

The amorphous Ni-Nb-Zr-H glassy alloy containing subnanometer-sized icosahedral Zr5 Nb5Ni3 clusters exhibited four types of electronic phenomena: a metal/insulator transition, an electric current-induced voltage oscillation (Coulomb oscillation), giant capacitor behavior and an electron avalanche with superior resistivity. These findings could be excluded by charge density waves that the low-dimensional component of clusters, in which the atoms are lined up in chains along the [130] direction, plays important roles in various electron transport phenomena.

Charge Transport in Spiro-OMeTAD Investigated through Space-Charge-Limited Current Measurements

NASA Astrophysics Data System (ADS)

Röhr, Jason A.; Shi, Xingyuan; Haque, Saif A.; Kirchartz, Thomas; Nelson, Jenny

2018-04-01

Extracting charge-carrier mobilities for organic semiconductors from space-charge-limited conduction measurements is complicated in practice by nonideal factors such as trapping in defects and injection barriers. Here, we show that by allowing the bandlike charge-carrier mobility, trap characteristics, injection barrier heights, and the shunt resistance to vary in a multiple-trapping drift-diffusion model, a numerical fit can be obtained to the entire current density-voltage curve from experimental space-charge-limited current measurements on both symmetric and asymmetric 2 ,2',7 ,7' -tetrakis(N ,N -di-4-methoxyphenylamine)-9 ,9' -spirobifluorene (spiro-OMeTAD) single-carrier devices. This approach yields a bandlike mobility that is more than an order of magnitude higher than the effective mobility obtained using analytical approximations, such as the Mott-Gurney law and the moving-electrode equation. It is also shown that where these analytical approximations require a temperature-dependent effective mobility to achieve fits, the numerical model can yield a temperature-, electric-field-, and charge-carrier-density-independent mobility. Finally, we present an analytical model describing trap-limited current flow through a semiconductor in a symmetric single-carrier device. We compare the obtained charge-carrier mobility and trap characteristics from this analytical model to the results from the numerical model, showing excellent agreement. This work shows the importance of accounting for traps and injection barriers explicitly when analyzing current density-voltage curves from space-charge-limited current measurements.

Glutamine, glutamate, and other possible regulators of alpha-ketoglutarate and malate uptake by synaptic terminals.

PubMed

Shank, R P; Campbell, G L

1984-04-01

The uptake of alpha-ketoglutarate and malate by rat brain synaptosomal preparations was found to be affected by a variety of substances at physiologically relevant concentrations. Glutamine altered the uptake of alpha-ketoglutarate by causing an apparent reduction in the substrate-carrier affinity and an increase in Vmax. In contrast, glutamine did not appear to affect the Vmax of malate uptake, but it did increase markedly the uptake velocity at low concentrations of malate. L-Glutamate and L-aspartate were comparatively strong inhibitors of alpha-ketoglutarate and malate uptake. N-Acetylaspartate was a weak inhibitor of alpha-ketoglutarate uptake, a finding that contrasts with our previous observation that this compound potently inhibited alpha-ketoglutarate uptake by synaptosomes obtained from the cerebellum of 8- to 14-day-old mice. Ca2+ exhibited a variable effect but usually enhanced the uptake of alpha-ketoglutarate. The addition of small amounts of postmicrosomal supernatant to the incubation medium enhanced the uptake of alpha-ketoglutarate by low-density synaptosomes. By comparison, the uptake of glutamate, glutamine, gamma-aminobutyric acid, and several other amino acids was not affected. The enhancement of alpha-ketoglutarate uptake by the supernatant was due to a heat labile substance that was retained by dialysis tubing (MW cutoff = 8,000) and Amicon filter cones (CF 25), and was precipitated by ammonium sulfate at 60% saturation. In experiments in which the metabolic conversion of [U-14C] alpha-ketoglutarate to glutamate, aspartate, glutamine, and gamma-aminobutyric acid was determined, the presence of glutamine and glutamate in the incubation medium did not affect the pattern of labelling appreciably.

Genesis of charge orders in high temperature superconductors

PubMed Central

Tu, Wei-Lin; Lee, Ting-Kuo

2016-01-01

One of the most puzzling facts about cuprate high-temperature superconductors in the lightly doped regime is the coexistence of uniform superconductivity and/or antiferromagnetism with many low-energy charge-ordered states in a unidirectional charge density wave or a bidirectional checkerboard structure. Recent experiments have discovered that these charge density waves exhibit different symmetries in their intra-unit-cell form factors for different cuprate families. Using a renormalized mean-field theory for a well-known, strongly correlated model of cuprates, we obtain a number of charge-ordered states with nearly degenerate energies without invoking special features of the Fermi surface. All of these self-consistent solutions have a pair density wave intertwined with a charge density wave and sometimes a spin density wave. Most of these states vanish in the underdoped regime, except for one with a large d-form factor that vanishes at approximately 19% doping of the holes, as reported by experiments. Furthermore, these states could be modified to have a global superconducting order, with a nodal-like density of states at low energy. PMID:26732076

Vaccine Development for Biothreat Alpha Viruses

DTIC Science & Technology

2011-09-25

gaviridae, are causative agents of debilitative, acute, and sometimes fatal encephalitis in North, Central, and South America [1]. These viruses are...and can be lyophilized. VEEV was tested as a biowarfare agent during the U.S. offensive program in the 1950’s and 1960’s, and may have been...MD 21702, USA Abstract The majority of alpha virus is non-pathogenic to humans. However, select alpha viruses can cause severe disease in humans

Origin of Superconductivity and Latent Charge Density Wave in NbS2

NASA Astrophysics Data System (ADS)

Heil, Christoph; Poncé, Samuel; Lambert, Henry; Schlipf, Martin; Margine, Elena R.; Giustino, Feliciano

2017-08-01

We elucidate the origin of the phonon-mediated superconductivity in 2 H -NbS2 using the ab initio anisotropic Migdal-Eliashberg theory including Coulomb interactions. We demonstrate that superconductivity is associated with Fermi surface hot spots exhibiting an unusually strong electron-phonon interaction. The electron-lattice coupling is dominated by low-energy anharmonic phonons, which place the system on the verge of a charge density wave instability. We also provide definitive evidence for two-gap superconductivity in 2 H -NbS2 , and show that the low- and high-energy peaks observed in tunneling spectra correspond to the Γ - and K -centered Fermi surface pockets, respectively. The present findings call for further efforts to determine whether our proposed mechanism underpins superconductivity in the whole family of metallic transition metal dichalcogenides.

Pressure Dependence of the Charge-Density-Wave Gap in Rare-Earth Tri-Tellurides

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

Sacchetti, A.; /Zurich, ETH; Arcangeletti, E.

2009-12-14

We investigate the pressure dependence of the optical properties of CeTe{sub 3}, which exhibits an incommensurate charge-density-wave (CDW) state already at 300 K. Our data are collected in the mid-infrared spectral range at room temperature and at pressures between 0 and 9 GPa. The energy for the single particle excitation across the CDW gap decreases upon increasing the applied pressure, similarly to the chemical pressure by rare-earth substitution. The broadening of the bands upon lattice compression removes the perfect nesting condition of the Fermi surface and therefore diminishes the impact of the CDW transition on the electronic properties of RTe{submore » 3}.« less

Spectral method for the static electric potential of a charge density in a composite medium

NASA Astrophysics Data System (ADS)

Bergman, David J.; Farhi, Asaf

2018-04-01

A spectral representation for the static electric potential field in a two-constituent composite medium is presented. A theory is developed for calculating the quasistatic eigenstates of Maxwell's equations for such a composite. The local physical potential field produced in the system by a given source charge density is expanded in this set of orthogonal eigenstates for any position r. The source charges can be located anywhere, i.e., inside any of the constituents. This is shown to work even if the eigenfunctions are normalized in an infinite volume. If the microstructure consists of a cluster of separate inclusions in a uniform host medium, then the quasistatic eigenstates of all the separate isolated inclusions can be used to calculate the eigenstates of the total structure as well as the local potential field. Once the eigenstates are known for a given host and a given microstructure, then calculation of the local field only involves calculating three-dimensional integrals of known functions and solving sets of linear algebraic equations.

Conformational response of the phosphatidylcholine headgroup to bilayer surface charge: torsion angle constraints from dipolar and quadrupolar couplings in bicelles.

PubMed

Semchyschyn, Darlene J; Macdonald, Peter M

2004-02-01

The effects of bilayer surface charge on the conformation of the phosphocholine group of phosphatidylcholine were investigated using a torsion angle analysis of quadrupolar and dipolar splittings in, respectively, (2)H and (13)C NMR spectra of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) labelled in the phosphocholine group with either deuterons (POPC-alpha-d(2), POPC-beta-d(2) and POPC-gamma-d(9)) or carbon-13 (POPC-alpha-(13)C and POPC-alphabeta-(13)C(2)) and incorporated into magnetically aligned bicelles containing various amounts of either the cationic amphiphile 1,2-dimyristoyl-3-trimethylammoniumpropane (DMTAP) or the anionic amphiphile 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG). Three sets of quadrupolar splittings, one from each of the three deuteron labelling positions, and three sets of dipolar splittings ((13)C(alpha)-(31)P, (13)C(alpha)-(13)C(beta), (13)C(beta)-(14)N), were measured at each surface charge, along with the (31)P residual chemical shift anisotropy. The torsion angle analysis assumed fast anisotropic rotation of POPC about its long molecular axis, thus projecting all NMR interactions onto that director axis of motion. Dipolar, quadrupolar and chemical shift anisotropies were calculated as a function of the phosphocholine internal torsion angles by first transforming into a common reference frame affixed to the phosphocholine group prior to motional averaging about the director axis. A comparison of experiment and calculation provided the two order parameters specifying the director orientation relative to the molecule, plus the torsion angles alpha(3), alpha(4) and alpha(5). Surface charge was found to have little effect on the torsion angle alpha(5) (rotations about C(alpha)-C(beta)), but to have large and inverse effects on torsion angles alpha(3) [rotations about P-O(11)] and alpha(4) [rotations about O(11)-C(alpha)], yielding a net upwards tilt of the P-N vector in the presence of cationic surface charge, and a

Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-11-15

A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Restoring The Azimuthal Symmetry Of Charged Particle Lateral Density In The Range Of KASCADE-Grande

NASA Astrophysics Data System (ADS)

Sima, O.; Rebel, H.; Apel, W. D.; Arteaga, J. C.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Buchholz, P.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuhrmann, D.; Ghia, P. L.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Kickelbick, D.; Klages, H. O.; Link, K.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Milke, J.; Mitrica, B.; Morello, C.; Navarra, G.; Nehls, S.; Oehlschläger, J.; Ostapchenko, S.; Over, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Roth, M.; Schieler, H.; Schröder, F. G.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

2010-11-01

KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located in Karlsruhe Institute of Technology (Campus North), Germany. An important observable for analyzing the EAS is the lateral density of charged particles in the intrinsic shower plane. This observable is deduced from the basic information provided by the Grande scintillators-the energy deposit-first in the observation plane, by using a Lateral Energy Correction Function (LECF), then in the intrinsic shower plane, by applying an adequate mapping procedure. In both steps azimuthal.

Restoring The Azimuthal Symmetry Of Charged Particle Lateral Density In The Range Of KASCADE-Grande

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

Sima, O.; Rebel, H.; Apel, W. D.

2010-11-24

KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located in Karlsruhe Institute of Technology (Campus North), Germany. An important observable for analyzing the EAS is the lateral density of charged particles in the intrinsic shower plane. This observable is deduced from the basic information provided by the Grande scintillators - the energy deposit - first in the observation plane, by using a Lateral Energy Correction Function (LECF), then in the intrinsic shower plane, by applying an adequate mapping procedure. In both steps azimuthal.

No need to be HAMLET or BAMLET to interact with histones: binding of monomeric alpha-lactalbumin to histones and basic poly-amino acids.

PubMed

Permyakov, Serge E; Pershikova, Irina V; Khokhlova, Tatyana I; Uversky, Vladimir N; Permyakov, Eugene A

2004-05-18

The ability of a specific complex of human alpha-lactalbumin with oleic acid (HAMLET) to induce cell death with selectivity for tumor and undifferentiated cells was shown recently to be mediated by interaction of HAMLET with histone proteins irreversibly disrupting chromatin structure [Duringer, C., et al. (2003) J. Biol. Chem. 278, 42131-42135]. Here we show that monomeric alpha-lactalbumin (alpha-LA) in the absence of fatty acids is also able to bind efficiently to the primary target of HAMLET, histone HIII, regardless of Ca(2+) content. Thus, the modification of alpha-LA by oleic acid is not required for binding to histones. We suggest that interaction of negatively charged alpha-LA with the basic histone stabilizes apo-alpha-LA and destabilizes the Ca(2+)-bound protein due to compensation for excess negative charge of alpha-LA's Ca(2+)-binding loop by positively charged residues of the histone. Spectrofluorimetric curves of titration of alpha-LA by histone H3 were well approximated by a scheme of cooperative binding of four alpha-LA molecules per molecule of histone, with an equilibrium dissociation constant of 1.0 microM. Such a stoichiometry of binding implies that the binding process is not site-specific with respect to histone and likely is driven by just electrostatic interactions. Co-incubation of positively charged poly-amino acids (poly-Lys and poly-Arg) with alpha-LA resulted in effects which were similar to those caused by histone HIII, confirming the electrostatic nature of the alpha-LA-histone interaction. In all cases that were studied, the binding was accompanied by aggregation. The data indicate that alpha-lactalbumin can be used as a basis for the design of antitumor agents, acting through disorganization of chromatin structure due to interaction between alpha-LA and histone proteins.

Traces of charge density waves in NbS 2

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

Leroux, Maxime; Cario, Laurent; Bosak, Alexei

Among transition metal dichalcogenides (TMD), NbS 2 is often considered as the archetypal compound that does not have a charge density wave (CDW) in any of its polytypes. By comparison, close isoelectronic compounds such as NbSe 2, TaS 2, and TaSe 2 all have CDW in at least one polytype. Here we report traces of CDW in the 2H polytype of NbS 2, using diffuse x-ray scattering measurements at 77 K and room temperature. We observe 12 extremely weak satellite peaks located at ±13.9° from →a* and →b* around each Bragg peak in the (h,k,0) plane. These satellite peaks aremore » commensurate with the lattice via 3 →q– →q'= →a*, where →q' is the 120° rotation of →q, and define two √13a × √13a superlattices in real space. These commensurate wave vectors and tilt angle are identical to those of the CDW observed in the 1T polytype of TaS 2 and TaSe 2. In conclusion, to understand this similarity and the faintness of the peaks, we discuss possible sources of local 1T polytype environment in bulk 2H-NbS 2 crystals.« less

Traces of charge density waves in NbS2

NASA Astrophysics Data System (ADS)

Leroux, Maxime; Cario, Laurent; Bosak, Alexei; Rodière, Pierre

2018-05-01

Among transition metal dichalcogenides (TMD), NbS2 is often considered as the archetypal compound that does not have a charge density wave (CDW) in any of its polytypes. By comparison, close isoelectronic compounds such as NbSe2, TaS2, and TaSe2 all have CDW in at least one polytype. Here we report traces of CDW in the 2H polytype of NbS2, using diffuse x-ray scattering measurements at 77 K and room temperature. We observe 12 extremely weak satellite peaks located at ±13.9° from a⃗* and b⃗* around each Bragg peak in the (h ,k ,0 ) plane. These satellite peaks are commensurate with the lattice via 3 q ⃗-q ⃗'=a⃗*,where q ⃗' is the 120° rotation of q ⃗, and define two √{13 }a ×√{13 }a superlattices in real space. These commensurate wave vectors and tilt angle are identical to those of the CDW observed in the 1T polytype of TaS2 and TaSe2. To understand this similarity and the faintness of the peaks, we discuss possible sources of local 1T polytype environment in bulk 2H-NbS2 crystals.

Sunitinib: from charge-density studies to interaction with proteins.

PubMed

Malińska, Maura; Jarzembska, Katarzyna N; Goral, Anna M; Kutner, Andrzej; Woźniak, Krzysztof; Dominiak, Paulina M

2014-05-01

Protein kinases are targets for the treatment of a number of diseases. Sunitinib malate is a type I inhibitor of tyrosine kinases and was approved as a drug in 2006. This contribution constitutes the first comprehensive analysis of the crystal structures of sunitinib malate and of complexes of sunitinib with a series of protein kinases. The high-resolution single-crystal X-ray measurement and aspherical atom databank approach served as a basis for reconstruction of the charge-density distribution of sunitinib and its protein complexes. Hirshfeld surface and topological analyses revealed a similar interaction pattern in the sunitinib malate crystal structure to that in the protein binding pockets. Sunitinib forms nine preserved bond paths corresponding to hydrogen bonds and also to the C-H···O and C-H···π contacts common to the VEGRF2, CDK2, G2, KIT and IT kinases. In general, sunitinib interacts with the studied proteins with a similar electrostatic interaction energy and can adjust its conformation to fit the binding pocket in such a way as to enhance the electrostatic interactions, e.g. hydrogen bonds in ligand-kinase complexes. Such behaviour may be responsible for the broad spectrum of action of sunitinib as a kinase inhibitor.