Controlling noncovalent interactions between a lysine-rich α-helical peptide and self-assembled monolayers of alkanethiols on Au through functional group diversity

International Nuclear Information System (INIS)

Raigoza, Annette F.; Onyirioha, Kristeen; Webb, Lauren J.

2017-01-01

Highlights: • Functional variety in SAMs control covalent binding of proteins to surfaces. • Peptide density on Au(111) surfaces controlled by SAM functional groups. • Affinity between biomolecule and SAM surface follows a Langmuir isotherm. • Surface chemistry can mimic functional group diversity in proteins and peptides. - Abstract: Reliably attaching a structured biomolecule to an inorganic substrate would enable the preparation of surfaces that incorporate both biological and inorganic functions and structures. To this end, we have previously developed a procedure using the copper(I)-catalyzed click reaction to tether synthetic α-helical peptides carrying two alkyne groups to well-ordered alkanethiol self-assembled monolayers (SAM) on a Au(111) surface, in which the SAM is composed of a mixture of methyl and azide termination. Proteins, however, are composed of many diverse functional groups, and this composition directly effects protein structure, interactions, and reactivity. Here, we explore the utility of mixed SAMs with alternative terminating functional groups to tune and direct the reactivity of the surface through noncovalent peptide-surface interactions. We study both polar surfaces (OH-terminated) and charged surfaces (COOH- and NH_3-terminated, which are negatively and positively charged, respectively, under our reaction conditions). Surfaces were functionalized with a bipolar peptide composed of Lys and Leu residues that could express different interactions through either hydrophilic and/or charge (Lys) or hydrophobic (Leu) influences. X-ray photoelectron spectroscopy (XPS) and surface infrared spectroscopy were used to characterize surfaces at all stages of the peptide functionalization procedure. This strategy resulted in a high density of surface-bound α-helices without aggregation. Mixed SAMs that included a positively charged alkanethiol along with the azide-terminated thiol resulted in a more efficient reaction and better alignment

Integration of ammonia-plasma-functionalized graphene nanodiscs as charge trapping centers for nonvolatile memory applications

KAUST Repository

Wang, Jer-Chyi

2016-11-23

Graphene nanodiscs (GNDs), functionalized using NH3 plasma, as charge trapping sites (CTSs) for non-volatile memory applications have been investigated in this study. The fabrication process relies on the patterning of Au nanoparticles (Au-NPs), whose thicknesses are tuned to adjust the GND density and size upon etching. A GND density as high as 8 × 1011 cm−2 and a diameter of approximately 20 nm are achieved. The functionalization of GNDs by NH3 plasma creates Nsingle bondH+ functional groups that act as CTSs, as observed by Raman and Fourier transform infrared spectroscopy. This inherently enhances the density of CTSs in the GNDs, as a result, the memory window becomes more than 2.4 V and remains stable after 104 operating cycles. The charge loss is less than 10% for a 10-year data retention testing, making this low-temperature process suitable for low-cost non-volatile memory applications on flexible substrates.

Differences between charged-current coefficient functions

International Nuclear Information System (INIS)

Moch, S.; Rogal, M.; Vogt, A.

2007-08-01

Second- and third-order results are presented for the structure functions of charged-current deepinelastic scattering in the framework of massless perturbative QCD. We write down the two-loop differences between the corresponding crossing-even and -odd coefficient functions, including those for the longitudinal structure function not covered in the literature so far. At three loops we compute the lowest five moments of these differences for all three structure functions and provide approximate expressions in Bjorken-x space. Also calculated is the related third-order coefficient-function correction to the Gottfried sum rule. We confirm the conjectured suppression of these quantities if the number of colours is large. Finally we derive the second- and third-order QCD contributions to the Paschos-Wolfenstein ratio used for the determination of the weak mixing angle from neutrino-nucleon deep-inelastic scattering. These contributions are found to be small. (orig.)

Differences between charged-current coefficient functions

Energy Technology Data Exchange (ETDEWEB)

Moch, S.; Rogal, M. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Vogt, A. [Liverpool Univ. (United Kingdom). Dept. of Mathematical Sciences

2007-08-15

Second- and third-order results are presented for the structure functions of charged-current deepinelastic scattering in the framework of massless perturbative QCD. We write down the two-loop differences between the corresponding crossing-even and -odd coefficient functions, including those for the longitudinal structure function not covered in the literature so far. At three loops we compute the lowest five moments of these differences for all three structure functions and provide approximate expressions in Bjorken-x space. Also calculated is the related third-order coefficient-function correction to the Gottfried sum rule. We confirm the conjectured suppression of these quantities if the number of colours is large. Finally we derive the second- and third-order QCD contributions to the Paschos-Wolfenstein ratio used for the determination of the weak mixing angle from neutrino-nucleon deep-inelastic scattering. These contributions are found to be small. (orig.)

Experimental and statistical analysis of surface charge, aggregation and adsorption behaviors of surface-functionalized titanium dioxide nanoparticles in aquatic system

Energy Technology Data Exchange (ETDEWEB)

Xiang Chengcheng [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States); Yang Feng, E-mail: feng.yang@mail.wvu.edu [West Virginia University, Department of Industrial and Management Systems Engineering (United States); Li Ming [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States); Jaridi, Majid [West Virginia University, Department of Industrial and Management Systems Engineering (United States); Wu Nianqiang, E-mail: nick.wu@mail.wvu.edu [West Virginia University, Department of Mechanical and Aerospace Engineering, WVNano Initiative (United States)

2013-01-15

One hundred and fifty nanometers sized anatase titanium dioxide nanoparticles (TiO{sub 2} NPs) have been functionalized with the -CH{sub 3}, -NH{sub 2}, -SH, -OH, -COOH, and -SO{sub 3}H terminal groups. Surface charge, aggregation, and adsorption behaviors of the functionalized NPs in aquatic phase have been investigated by a set of experiments following the full factorial design. The dependence of surface charge, suspension size, and surface adsorption upon the various factors (including surface chemistry of NPs, the pH value, and ionic strength of an aqueous solution) has been studied with the statistical methods such as multiple linear regressions and multiple comparison tests. The surface functional group on the TiO{sub 2} NPs affects the characteristics in the simulated aquatic environment. The correlations among the characteristics of NPs have also been investigated by obtaining Pearson's correlation coefficient. The hydrodynamic size is negatively correlated with the absolute value of zeta potential, and positively correlated with the ionic strength. In the NaCl solution, the charge screening effect is responsible for the aggregation. In the CaCl{sub 2} solution, the charge screening effect is dominant mechanism for aggregation at a low salt concentration. In contrast, the interaction between Ca{sup 2+} ions and the specific functional group plays a significant role at a high salt concentration. The adsorption efficiency of humic acid decreases with an increase in the pH value, whereas increases with an increase in the ionic strength. The adsorption efficiency is positively correlated with the zeta potential. The statistical analysis methods and the results have implications in assessment of potential environmental risks posed by engineered nanoparticles.

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

Science.gov (United States)

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.

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

Directory of Open Access Journals (Sweden)

Guo-Jun Kang

2016-11-01

Full Text Available 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(CH32 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(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 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 (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.

Modeling charged defects inside density functional theory band gaps

International Nuclear Information System (INIS)

Schultz, Peter A.; Edwards, Arthur H.

2014-01-01

Density functional theory (DFT) has emerged as an important tool to probe microscopic behavior in materials. The fundamental band gap defines the energy scale for charge transition energy levels of point defects in ionic and covalent materials. The eigenvalue gap between occupied and unoccupied states in conventional DFT, the Kohn–Sham gap, is often half or less of the experimental band gap, seemingly precluding quantitative studies of charged defects. Applying explicit and rigorous control of charge boundary conditions in supercells, we find that calculations of defect energy levels derived from total energy differences give accurate predictions of charge transition energy levels in Si and GaAs, unhampered by a band gap problem. The GaAs system provides a good theoretical laboratory for investigating band gap effects in defect level calculations: depending on the functional and pseudopotential, the Kohn–Sham gap can be as large as 1.1 eV or as small as 0.1 eV. We find that the effective defect band gap, the computed range in defect levels, is mostly insensitive to the Kohn–Sham gap, demonstrating it is often possible to use conventional DFT for quantitative studies of defect chemistry governing interesting materials behavior in semiconductors and oxides despite a band gap problem

High Charge Mobility of a Perylene Bisimide Dye with Hydrogen-bond Formation Group

Institute of Scientific and Technical Information of China (English)

无

2005-01-01

A perylene bisimide dye covalently bonded with a hydrogen-bond formation group of 1,3, 5-triazine-2, 4-diamine has been synthesized. Its casting films show a charge carrier mobility over 10-3 cm2/Vs, which is in the range of the highest values found for other promising charge transport materials suitable for solution processable technique.

Causal electric charge diffusion and balance functions in relativistic heavy-ion collisions

Science.gov (United States)

Kapusta, Joseph I.; Plumberg, Christopher

2018-01-01

We study the propagation and diffusion of electric charge fluctuations in high-energy heavy-ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form limits the speed at which charge can propagate. Including the noise term in the current, which arises uniquely from the fluctuation-dissipation theorem, we calculate the balance functions for charged hadrons in a simple 1+1-dimensional Bjorken hydrodynamical model. Limiting the speed of propagation of charge fluctuations increases the height and reduces the width of these balance functions when plotted versus rapidity. We also estimate the numerical value of the associated diffusion time constant from anti-de Sitter-space/conformal-field theory.

Dramatic inversion of charge polarity in diketopyrrolopyrrole-based organic field-effect transistors via a simple nitrile group substitution.

Science.gov (United States)

Yun, Hui-Jun; Kang, Seok-Ju; Xu, Yong; Kim, Seul Ong; Kim, Yun-Hi; Noh, Yong-Young; Kwon, Soon-Ki

2014-11-19

A record-breaking high electron mobility of 7.0 cm(2) V(-1) s(-1) for n-channel polymer OFETs is reported. By the incorporation of only one nitrile group as an electron-withdrawing function in the vinyl linkage of the DPP-based copolymer, a dramatic inversion of majority charge-carriers from holes to electrons is achieved. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Generation of conductivity through transfer charge properties, for polyesters and polyamides with characteristic functional groups

Science.gov (United States)

Gonzalez, Carmen; Tagle, Luis Hernan; Terraza, Claudio A.; Barriga, Andres; Cabrera, A. L.; Volkmann, Ulrich G.

2011-03-01

Electro-optic properties of σ -conjugated polymers, as polysilylene; are associated with electron conjugation in the silicon atom, which allows a significant delocalization of electrons along of the chain. Thus, the conductivity is intimately connected to the mobility of charge carriers, which in turn depends on the structure and morphology of the system. We report the characterization of polyesters (PEFs) and polyamides (PAFs). Film thicknesses were obtained by ellipsometry. The vibration frequencies of the groups were determined by FT-IR and corroborated by Raman spectroscopy. Structural information was obtained from X-Ray diffraction (XRD). The structural and surface morphology were studied by scanning electron microscope (SEM). Electrical conductivity of the polymers was measured before and after exposure to iodine vapor, for films of different thicknesses. Morphological differentiation was studied by energy dispersive microscopy (EDX), showing a regular distribution of iodine within the polymer. Preliminary conductivity measurements showed adverse effects when oxidation of the polymer films is induced These effects are related to a certain grade of disorder within the system

Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

Science.gov (United States)

Johnson, Erin R; Contreras-García, Julia

2011-08-28

We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems. © 2011 American Institute of Physics

Charge symmetry breaking in parton distribution functions from lattice QCD

Energy Technology Data Exchange (ETDEWEB)

Horsley, R.; Zanotti, J.M. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Nakamura, Y. [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik; Tsukuba Univ., Ibaraki (Japan). Center for Computational Sciences; Pleiter, D. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Rakow, P.E.L. [Liverpool Univ. (United Kingdom). Theoretical Physics Div.; Schierholz, G. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Stueben, H. [Konrad-Zuse-Zentrum fuer Informationstechnik Berlin (Germany); Thomas, A.W.; Young, R.D. [Adelaide Univ. SA (Australia). School of Physics and Chemistry; Winter, F. [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Regensburg Univ. (Germany). Inst. fuer Theoretische Physik

2010-12-15

By determining the quark momentum fractions of the octet baryons from N{sub f}=2+1 lattice simulations, we are able to predict the degree of charge symmetry violation in the parton distribution functions of the nucleon. This is of importance, not only as a probe of our understanding of the non-perturbative structure of the proton but also because such a violation constrains the accuracy of global ts to parton distribution functions and hence the accuracy with which, for example, cross sections at the LHC can be predicted. A violation of charge symmetry may also be critical in cases where symmetries are used to guide the search for physics beyond the Standard Model. (orig.)

Charge symmetry breaking in parton distribution functions from lattice QCD

International Nuclear Information System (INIS)

Horsley, R.; Zanotti, J.M.; Rakow, P.E.L.; Stueben, H.; Thomas, A.W.; Young, R.D.; Winter, F.; Regensburg Univ.

2010-12-01

By determining the quark momentum fractions of the octet baryons from N f =2+1 lattice simulations, we are able to predict the degree of charge symmetry violation in the parton distribution functions of the nucleon. This is of importance, not only as a probe of our understanding of the non-perturbative structure of the proton but also because such a violation constrains the accuracy of global ts to parton distribution functions and hence the accuracy with which, for example, cross sections at the LHC can be predicted. A violation of charge symmetry may also be critical in cases where symmetries are used to guide the search for physics beyond the Standard Model. (orig.)

From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport

KAUST Repository

Bilić, Ante; Gale, Julian D.; Sanvito, Stefano

2011-01-01

A class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green's function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry. © 2011 American Physical Society.

From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport

KAUST Repository

Bilić, Ante

2011-11-17

A class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green\\'s function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry. © 2011 American Physical Society.

Effects of charging and electric field on graphene functionalized with titanium

International Nuclear Information System (INIS)

Gürel, H Hakan; Ciraci, S

2013-01-01

Titanium atoms are adsorbed to graphene with a significant binding energy and render diverse functionalities to it. Carrying out first-principles calculations, we investigated the effects of charging and static electric field on the physical and chemical properties of graphene covered by Ti adatoms. When uniformly Ti covered graphene is charged positively, its antiferromagnetic ground state changes to ferromagnetic metal and attains a permanent magnetic moment. Static electric field applied perpendicularly causes charge transfer between Ti and graphene, and can induce metal–insulator transition. While each Ti adatom adsorbed to graphene atom can hold four hydrogen molecules with a weak binding, these molecules can be released by charging or applying electric field perpendicularly. Hence, it is demonstrated that charging and applied static electric field induce quasi-continuous and side specific modifications in the charge distribution and potential energy of adatoms absorbed to single-layer nanostructures, resulting in fundamentally crucial effects on their physical and chemical properties. (paper)

The density functional theory and the charged fluid molecular dynamics

International Nuclear Information System (INIS)

Hansen, J.P.; Zerah, G.

1993-01-01

Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs

Charge symmetry of electron wave functions in a quantized electromagnetic wave field

Energy Technology Data Exchange (ETDEWEB)

Fedorov, M V [AN SSSR, Moscow. Fizicheskij Inst.

1975-01-01

An attempt to clear up the reasons of the electron charge symmetry violation in the quantum wave field was made in this article. For this purpose the connection between the Dirac equation and the electron wave functions in the external field with the exact equation of quantum electrodynamics is established. Attention is paid to the fact that a number of equations for single-electron wave functions can be used in the framework of the same assumptions. It permits the construction of the charge-symmetric solutions in particular.

Controlling the directionality of charge transfer in phthalocyaninato zinc sensitizer for a dye-sensitized solar cell: density functional theory studies.

Science.gov (United States)

Wan, Liang; Qi, Dongdong; Zhang, Yuexing; Jiang, Jianzhuang

2011-01-28

Density functional theory (DFT) calculation on the molecular structures, charge distribution, molecular orbitals, electronic absorption spectra of a series of eight unsymmetrical phthalocyaninato zinc complexes with one peripheral (E)-2-cyano-3-(5-vinylthiophen-2-yl) acrylic acid substituent at 2 or 3 position as an electron-withdrawing group and a different number of electron-donating amino groups at the remaining peripheral positions (9, 10, 16, 17, 23, 24) of the phthalocyanine ring, namely ZnPc-β-A, ZnPc-β-A-I-NH(2), ZnPc-β-A-II-NH(2), ZnPc-β-A-III-NH(2), ZnPc-β-A-I,II-NH(2), ZnPc-β-A-I,III-NH(2), ZnPc-β-A-II,III-NH(2), and ZnPc-β-A-I,II,III-NH(2), reveals the effects of amino groups on the charge transfer properties of these phthalocyanine derivatives with a typical D-π-A electronic structure. The introduction of amino groups was revealed altering of the atomic charge distribution, lifting the frontier molecular orbital level, red-shift of the near-IR bands in the electronic absorption spectra, and finally resulting in enhanced charge transfer directionality for the phthalocyanine compounds. Along with the increase of the peripheral amino groups at the phthalocyanine ring from 0, 2, 4, to 6, the dihedral angle between the phthalocyanine ring and the average plane of the (E)-2-cyano-3-(5-vinylthiophen-2-yl) acrylic acid substituent increases from 0 to 3.3° in an irregular manner. This is in good contrast to the regular and significant change in the charge distribution, destabilization of frontier orbital energies, and red shift of near-IR bands of phthalocyanine compounds along the same order. In addition, comparative studies indicate the smaller effect of incorporating two amino groups onto the 16 and 17 than on 9 and 10 or 23 and 24 peripheral positions of the phthalocyanine ring onto the aforementioned electronic properties, suggesting the least effect on tuning the charge transfer property of the phthalocyanine compound via introducing two

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

Energy Technology Data Exchange (ETDEWEB)

Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany); Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, 73 Warren St., Newark, New Jersey 07102 (United States)

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 in 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.

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

International Nuclear Information System (INIS)

Solovyeva, Alisa; Neugebauer, Johannes; Pavanello, Michele

2014-01-01

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 in 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

Modelling altered revenue function based on varying power consumption distribution and electricity tariff charge using data analytics framework

Science.gov (United States)

Zainudin, W. N. R. A.; Ramli, N. A.

2017-09-01

In 2010, Energy Commission (EC) had introduced Incentive Based Regulation (IBR) to ensure sustainable Malaysian Electricity Supply Industry (MESI), promotes transparent and fair returns, encourage maximum efficiency and maintains policy driven end user tariff. To cater such revolutionary transformation, a sophisticated system to generate policy driven electricity tariff structure is in great need. Hence, this study presents a data analytics framework that generates altered revenue function based on varying power consumption distribution and tariff charge function. For the purpose of this study, the power consumption distribution is being proxy using proportion of household consumption and electricity consumed in KwH and the tariff charge function is being proxy using three-tiered increasing block tariff (IBT). The altered revenue function is useful to give an indication on whether any changes in the power consumption distribution and tariff charges will give positive or negative impact to the economy. The methodology used for this framework begins by defining the revenue to be a function of power consumption distribution and tariff charge function. Then, the proportion of household consumption and tariff charge function is derived within certain interval of electricity power. Any changes in those proportion are conjectured to contribute towards changes in revenue function. Thus, these changes can potentially give an indication on whether the changes in power consumption distribution and tariff charge function are giving positive or negative impact on TNB revenue. Based on the finding of this study, major changes on tariff charge function seems to affect altered revenue function more than power consumption distribution. However, the paper concludes that power consumption distribution and tariff charge function can influence TNB revenue to some great extent.

Balance functions: Multiplicity and transverse momentum dependence of the charge dependent correlations in ALICE

CERN Document Server

AUTHOR|(CDS)2078856; Snellings, Raimond; Christakoglou, Panos

The measurement of charge-dependent correlations between positively and negatively charged particles as a function of pseudorapidity and azimuthal angle, known as the balance functions, provide insight to the properties of matter created in high-energy collisions. The balance functions are argued to probe the creation time of the particles and are also sensitive to the collective motion of the system. In this thesis, I present the results of the measured balance functions in p--Pb collisions at √sNN = 5.02~TeV obtained with the ALICE detector at the LHC. The results are compared with balance functions measured in pp and Pb--Pb collisions at √s=7~TeV and √sNN = 2.76~TeV$, respectively. The width of the balance functions in both pseudorapidity and azimuthal angle for non-identified charged particles decreases with increasing multiplicity in all three systems, for particles with low transverse momentum value pT < 2~GeV/c. For higher values of transverse momentum the balance functions become narrower and...

Using the lambda function to evaluate probe measurements of charged dielectric surfaces

DEFF Research Database (Denmark)

Rerup, T. O.; Crichton, George C; McAllister, Iain Wilson

1996-01-01

The use of Pedersen's λ function to evaluate electrostatic probe measurements of charged dielectric surfaces is demonstrated. With a knowledge of the probe λ function, the procedure by which this function is employed is developed, and thereafter applied to a set of experimental measurements avail...

Surface functional groups in capacitive deionization with porous carbon electrodes

Science.gov (United States)

Hemmatifar, Ali; Oyarzun, Diego I.; Palko, James W.; Hawks, Steven A.; Stadermann, Michael; Santiago, Juan G.; Stanford Microfluidics Lab Team; Lawrence Livermore National Lab Team

2017-11-01

Capacitive deionization (CDI) is a promising technology for removal of toxic ions and salt from water. In CDI, an applied potential of about 1 V to pairs of porous electrodes (e.g. activated carbon) induces ion electromigration and electrostatic adsorption at electrode surfaces. Immobile surface functional groups play a critical role in the type and capacity of ion adsorption, and this can dramatically change desalination performance. We here use models and experiments to study weak electrolyte surface groups which protonate and/or depropotante based on their acid/base dissociation constants and local pore pH. Net chemical surface charge and differential capacitance can thus vary during CDI operation. In this work, we present a CDI model based on weak electrolyte acid/base equilibria theory. Our model incorporates preferential cation (anion) adsorption for activated carbon with acidic (basic) surface groups. We validated our model with experiments on custom built CDI cells with a variety of functionalizations. To this end, we varied electrolyte pH and measured adsorption of individual anionic and cationic ions using inductively coupled plasma mass spectrometry (ICP-MS) and ion chromatography (IC) techniques. Our model shows good agreement with experiments and provides a framework useful in the design of CDI control schemes.

Constraints on dark matter particles charged under a hidden gauge group from primordial black holes

International Nuclear Information System (INIS)

Dai, De-Chang; Stojkovic, Dejan; Freese, Katherine

2009-01-01

In order to accommodate increasingly tighter observational constraints on dark matter, several models have been proposed recently in which dark matter particles are charged under some hidden gauge group. Hidden gauge charges are invisible for the standard model particles, hence such scenarios are very difficult to constrain directly. However black holes are sensitive to all gauge charges, whether they belong to the standard model or not. Here, we examine the constraints on the possible values of the dark matter particle mass and hidden gauge charge from the evolution of primordial black holes. We find that the existence of the primordial black holes with reasonable mass is incompatible with dark matter particles whose charge to mass ratio is of the order of one. For dark matter particles whose charge to mass ratio is much less than one, we are able to exclude only heavy dark matter in the mass range of 10 11 GeV–10 16 GeV. Finally, for dark matter particles whose charge to mass ratio is much greater than one, there are no useful limits coming from primordial black holes

Charged Particles Multiplicity and Scaling Violation of Fragmentation Functions in Electron-Positron Annihilation

International Nuclear Information System (INIS)

Ghaffary, Tooraj

2016-01-01

By the use of data from the annihilation process of electron-positron in AMY detector at 60 GeV center of mass energy, charged particles multiplicity distribution is obtained and fitted with the KNO scaling. Then, momentum spectra of charged particles and momentum distribution with respect to the jet axis are obtained, and the results are compared to the different models of QCD; also, the distribution of fragmentation functions and scaling violations are studied. It is being expected that the scaling violations of the fragmentation functions of gluon jets are stronger than the quark ones. One of the reasons for such case is that splitting function of quarks is larger than splitting function of gluon.

The effect of charged groups on hydrophilic monolithic stationary phases on their chromatographic properties.

Science.gov (United States)

Li, Haibin; Liu, Chusheng; Wang, Qiqin; Zhou, Haibo; Jiang, Zhengjin

2016-10-21

In order to investigate the effect of charged groups present in hydrophilic monolithic stationary phases on their chromatographic properties, three charged hydrophilic monomers, i.e. N,N-dimethyl-N-acryloyloxyethyl-N-(3-sulfopropyl)ammonium betaine (SPDA), [2-(acryloyloxy)ethyl]trimethylammonium chloride (AETA), and 3-sulfopropyl acrylate potassium salt (SPA) were co-polymerized with the crosslinker N,N'-methylenebisacrylamide (MBA), respectively. The physicochemical properties of the three resulting charged hydrophilic monolithic columns were evaluated using scanning electron microscopy, ζ-potential analysis and micro-HPLC. High column efficiency was obtained on the three monolithic columns at a linear velocity of 1mm/s using thiourea as test compound. Comparative characterization of the three charged HILIC phases was then carried out using a set of model compounds, including nucleobases, nucleosides, benzoic acid derivatives, phenols, β-blockers and small peptides. Depending on the combination of stationary phase/mobile phase/solute, both hydrophilic interaction and other potential secondary interactions, including electrostatic interaction, hydrogen-bonding interaction, molecular shape selectivity, could contribute to the over-all retention of the analytes. Because of the strong electrostatic interaction provided by the quaternary ammonium groups in the poly (AETA-co-MBA) monolith, this cationic HILIC monolith exhibited the strongest retention for benzoic acid derivatives and small peptides with distorted peak shapes and the weakest retention for basic β-blockers. The sulfonyl groups on the poly (SPA-co-MBA) hydrophilic monolith could provide strong electrostatic attraction and hydrogen bonding for positively charged analytes and hydrogen-donor/acceptor containing analytes, respectively. Therefore, basic drugs, nucleobases and nucleotides exhibited the strongest retention on this anionic monolith. Because of the weak but distinct cation exchange properties of

Transverse Schottky spectra and beam transfer functions of coasting ion beams with space charge

International Nuclear Information System (INIS)

Paret, Stefan

2010-01-01

A study of the transverse dynamics of coasting ion beams with moderate space charge is presented in this work. From the dispersion relation with linear space charge, an analytic model describing the impact of space charge on transverse beam transfer functions (BTFs) and the stability limits of a beam is derived. The dielectric function obtained in this way is employed to describe the transverse Schottky spectra with linear space charge as well. The difference between the action of space charge and impedances is highlighted. The setup and the results of an experiment performed in the heavy ion synchrotron SIS-18 at GSI to detect space-charge effects at different beam intensities are explicated. The measured transverse Schottky spectra and BTFs are compared with the linear space-charge model. The stability diagrams constructed from the BTFs are presented. The space-charge parameters evaluated from the Schottky and BTF measurements are compared with estimations based on measured beam parameters. The impact of collective effects on the Schottky and BTF diagnostics is also investigated through numerical simulations. For this purpose the self-field of beams with linear and non-linear transverse density-distributions is computed on a twodimensional grid. The noise of the random particle distribution causes fluctuations of the dipole moment of the beam which produce the Schottky spectrum. BTFs are simulated by exciting the beam with transverse kicks. The simulation results are used to verify the space-charge model. (orig.)

Transverse Schottky spectra and beam transfer functions of coasting ion beams with space charge

Energy Technology Data Exchange (ETDEWEB)

Paret, Stefan

2010-02-22

A study of the transverse dynamics of coasting ion beams with moderate space charge is presented in this work. From the dispersion relation with linear space charge, an analytic model describing the impact of space charge on transverse beam transfer functions (BTFs) and the stability limits of a beam is derived. The dielectric function obtained in this way is employed to describe the transverse Schottky spectra with linear space charge as well. The difference between the action of space charge and impedances is highlighted. The setup and the results of an experiment performed in the heavy ion synchrotron SIS-18 at GSI to detect space-charge effects at different beam intensities are explicated. The measured transverse Schottky spectra and BTFs are compared with the linear space-charge model. The stability diagrams constructed from the BTFs are presented. The space-charge parameters evaluated from the Schottky and BTF measurements are compared with estimations based on measured beam parameters. The impact of collective effects on the Schottky and BTF diagnostics is also investigated through numerical simulations. For this purpose the self-field of beams with linear and non-linear transverse density-distributions is computed on a twodimensional grid. The noise of the random particle distribution causes fluctuations of the dipole moment of the beam which produce the Schottky spectrum. BTFs are simulated by exciting the beam with transverse kicks. The simulation results are used to verify the space-charge model. (orig.)

Introduction to the functional renormalization group

International Nuclear Information System (INIS)

Kopietz, Peter; Bartosch, Lorenz; Schuetz, Florian

2010-01-01

This book, based on a graduate course given by the authors, is a pedagogic and self-contained introduction to the renormalization group with special emphasis on the functional renormalization group. The functional renormalization group is a modern formulation of the Wilsonian renormalization group in terms of formally exact functional differential equations for generating functionals. In Part I the reader is introduced to the basic concepts of the renormalization group idea, requiring only basic knowledge of equilibrium statistical mechanics. More advanced methods, such as diagrammatic perturbation theory, are introduced step by step. Part II then gives a self-contained introduction to the functional renormalization group. After a careful definition of various types of generating functionals, the renormalization group flow equations for these functionals are derived. This procedure is shown to encompass the traditional method of the mode elimination steps of the Wilsonian renormalization group procedure. Then, approximate solutions of these flow equations using expansions in powers of irreducible vertices or in powers of derivatives are given. Finally, in Part III the exact hierarchy of functional renormalization group flow equations for the irreducible vertices is used to study various aspects of non-relativistic fermions, including the so-called BCS-BEC crossover, thereby making the link to contemporary research topics. (orig.)

Charge characteristics of humic and fulvic acids: comparative analysis by colloid titration and potentiometric titration with continuous pK-distribution function model.

Science.gov (United States)

Bratskaya, S; Golikov, A; Lutsenko, T; Nesterova, O; Dudarchik, V

2008-09-01

Charge characteristics of humic and fulvic acids of a different origin (inshore soils, peat, marine sediments, and soil (lysimetric) waters) were evaluated by means of two alternative methods - colloid titration and potentiometric titration. In order to elucidate possible limitations of the colloid titration as an express method of analysis of low content of humic substances we monitored changes in acid-base properties and charge densities of humic substances with soil depth, fractionation, and origin. We have shown that both factors - strength of acidic groups and molecular weight distribution in humic and fulvic acids - can affect the reliability of colloid titration. Due to deviations from 1:1 stoichiometry in interactions of humic substances with polymeric cationic titrant, the colloid titration can underestimate total acidity (charge density) of humic substances with domination of weak acidic functional groups (pK>6) and high content of the fractions with molecular weight below 1kDa.

Instantons: Dynamical mass generation, chiral ward identities and the topological charge correlation function

International Nuclear Information System (INIS)

McDougall, N.A.

1983-01-01

When dynamical mass generation resulting from the breakdown of chiral symmetry is taken into account, instanton dynamics treated within the dilute gas approximation may satisfy the constraints on the quark condensates and the topological charge correlation function derived by Crewther from an analysis of the chiral Ward identities assuming the absence of a physical axial U(1) Goldstone boson. From a consideration of the contribution of the eta' to the topological charge correlation function, a relationship is derived in which msub(eta') 2 fsub(eta') 2 is proportional to the vacuum energy density. (orig.)

The Analyzing of Ultrasound Propagation Wawes through a Piezoelectric Transducer in Function of Acoustic Charge

Directory of Open Access Journals (Sweden)

Grigore Liviu Odobescu

2010-01-01

Full Text Available The nature of acoustic charge, which works with an electronic generator to generate high intensity ultra-acoustic field is very various in function of application used [2]. The values of elements from equivalent scheme may be to vary in time in function of technologic process [3]. This fact determines the variation of accord frequencies and value of acoustic charge. In this manner the efficiency can be modified in time if it no take measures to minimize these influences of complex impedance that works with electronic generator [4]. In this paper it is presented a method to analysis the influence of variation of acoustic charge and to minimize this influences for to assure an optimum operation of electronic generator, it is presented a program to calculate the power variation in function of acoustic charge and to chart the diagram of this variation. It is presented the experimental results obtained with the theory presented.

Direct quantification of negatively charged functional groups on membrane surfaces

KAUST Repository

Tiraferri, Alberto; Elimelech, Menachem

2012-01-01

groups at the surface of dense polymeric membranes. Both techniques consist of associating the membrane surface moieties with chemical probes, followed by quantification of the bound probes. Uranyl acetate and toluidine blue O dye, which interact

Controlling Thermodynamic Properties of Ferromagnetic Group-IV Graphene-Like Nanosheets by Dilute Charged Impurity

Science.gov (United States)

Yarmohammadi, Mohsen; Mirabbaszadeh, Kavoos

2017-05-01

Using the Kane-Mele Hamiltonian, Dirac theory and self-consistent Born approximation, we investigate the effect of dilute charged impurity on the electronic heat capacity and magnetic susceptibility of two-dimensional ferromagnetic honeycomb structure of group-IV elements including silicene, germanene and stanene within the Green’s function approach. We also find these quantities in the presence of applied external electric field. Our results show that the silicene (stanene) has the maximum (minimum) heat capacity and magnetic susceptibility at uniform electric fields. From the behavior of theses quantities, the band gap has been changed with impurity concentration, impurity scattering strength and electric field. The analysis on the impurity-dependent magnetic susceptibility curves shows a phase transition from ferromagnetic to paramagnetic and antiferromagnetic phases. Interestingly, electronic heat capacity increases (decreases) with impurity concentration in silicene (germanene and stanene) structure.

Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

Directory of Open Access Journals (Sweden)

Ricardo Infante-Castillo

2012-01-01

Full Text Available This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO charge and 15N NMR chemical shifts of the nitro groups (15NNitro as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533 and 15N NMR chemical shifts (R2 = 0.9531 of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT and a 6-311+G(2d,p basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM based on nitroaromatic compounds.

Charging machine

International Nuclear Information System (INIS)

Medlin, J.B.

1976-01-01

A charging machine for loading fuel slugs into the process tubes of a nuclear reactor includes a tubular housing connected to the process tube, a charging trough connected to the other end of the tubular housing, a device for loading the charging trough with a group of fuel slugs, means for equalizing the coolant pressure in the charging trough with the pressure in the process tubes, means for pushing the group of fuel slugs into the process tube and a latch and a seal engaging the last object in the group of fuel slugs to prevent the fuel slugs from being ejected from the process tube when the pusher is removed and to prevent pressure liquid from entering the charging machine. 3 claims, 11 drawing figures

Scintillation Detectors for Charged Particles and Photons

CERN Document Server

Lecoq, P

2011-01-01

Scintillation Detectors for Charged Particles and Photons in 'Charged Particle Detectors - Particle Detectors and Detector Systems', part of 'Landolt-Börnstein - Group I Elementary Particles, Nuclei and Atoms: Numerical Data and Functional Relationships in Science and Technology, Volume 21B1: Detectors for Particles and Radiation. Part 1: Principles and Methods'. This document is part of Part 1 'Principles and Methods' of Subvolume B 'Detectors for Particles and Radiation' of Volume 21 'Elementary Particles' of Landolt-Börnstein - Group I 'Elementary Particles, Nuclei and Atoms'. It contains the Subsection '3.1.1 Scintillation Detectors for Charged Particles and Photons' of Section '3.1 Charged Particle Detectors' of Chapter '3 Particle Detectors and Detector Systems' with the content: 3.1.1 Scintillation Detectors for Charged Particles and Photons 3.1.1.1 Basic detector principles and scintillator requirements 3.1.1.1.1 Interaction of ionizing radiation with scintillator material 3.1.1.1.2 Important scint...

Instantons: Dynamical mass generation, chiral ward identities and the topological charge correlation function

Energy Technology Data Exchange (ETDEWEB)

McDougall, N.A. (Oxford Univ. (UK). Dept. of Theoretical Physics)

1983-01-10

When dynamical mass generation resulting from the breakdown of chiral symmetry is taken into account, instanton dynamics treated within the dilute gas approximation may satisfy the constraints on the quark condensates and the topological charge correlation function derived by Crewther from an analysis of the chiral Ward identities assuming the absence of a physical axial U(1) Goldstone boson. From a consideration of the contribution of the eta' to the topological charge correlation function, a relationship is derived in which msub(eta')/sup 2/fsub(eta')/sup 2/ is proportional to the vacuum energy density.

The catalystic function of leadership in efficient group functioning ...

African Journals Online (AJOL)

The more efficient group leaders were found to be more competent and revealed a greater task orientation. Compared to the less efficient groups, the better functioning groups were characterised by a higher degree of shared leadership. The bigger involvement in leadership functions seems to increase the competence ...

Electron-beam-charged dielectrics: Internal charge distribution

Science.gov (United States)

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.

Study of Charge-Dependent Transport and Toxicity of Peptide-Functionalized Silver Nanoparticles Using Zebrafish Embryos and Single Nanoparticle Plasmonic Spectroscopy

Science.gov (United States)

Lee, Kerry J.; Browning, Lauren M.; Nallathamby, Prakash D.; Xu, Xiao-Hong Nancy

2013-01-01

Nanomaterials possess unusually high surface area-to-volume ratios, and surface-determined physicochemical properties. It is essential to understand their surface-dependent toxicity in order to rationally design biocompatible nanomaterials for a wide variety of applications. In this study, we have functionalized the surfaces of silver nanoparticles (Ag NPs, 11.7 ± 2.7 nm in diameters) with three biocompatible peptides (CALNNK, CALNNS, CALNNE) to prepare positively (Ag-CALNNK NPs+ζ), negatively (Ag-CALNNS NPs−2ζ), and more negatively charged NPs (Ag-CALNNE NPs−4ζ), respectively. Each peptide differs in a single amino acid at its C-terminus, which minimizes the effects of peptide sequences and serves as a model molecule to create positive, neutral and negative charges on the surface of the NPs at pH 4–10. We have studied their charge-dependent transport into early-developing (cleavage-stage) zebrafish embryos and their effects on embryonic development using dark-field optical microscopy and spectroscopy (DFOMS). We found that all three Ag-peptide NPs passively diffused into the embryos via their chorionic pore canals, and stayed inside the embryos throughout their entire development (120 h), showing charge-independent diffusion modes and charge-dependent diffusion coefficients. Notably, the NPs create charge-dependent toxic effects on embryonic development, showing that the Ag-CALNNK NPs+ζ (positively charged) are the most biocompatible while the Ag-CALNNE NPs–4ζ (more negatively charged) are the most toxic. By comparing with our previous studies of the same sized citrated Ag and Au NPs, the Ag-peptide NPs are much more biocompatible than the citrated Ag NPs, and nearly as biocompatible as the Au NPs, showing the dependence of nanotoxicity upon the surface charges, surface functional groups and chemical compositions of the NPs. This study also demonstrates powerful applications of single NP plasmonic spectroscopy for quantitative analysis of single NPs

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

Science.gov (United States)

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.

Charge states of ions, and mechanisms of charge ordering transitions

Science.gov (United States)

Pickett, Warren E.; Quan, Yundi; Pardo, Victor

2014-07-01

To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.

Six Impossible Things: Fractional Charge From Laughlin's Wave Function

International Nuclear Information System (INIS)

Shrivastava, Keshav N.

2010-01-01

The Laughlin's wave function is found to be the zero-energy ground state of a δ-function Hamiltonian. The finite negative value of the ground state energy which is 91 per cent of Wigner value, can be obtained only when Coulomb correlations are introduced. The Laughlin's wave function is of short range and it overlaps with that of the exact wave functions of small (number of electrons 2 or 5) systems. (i) It is impossible to obtain fractional charge from Laughlin's wave function. (ii) It is impossible to prove that the Laughlin's wave function gives the ground state of the Coulomb Hamiltonian. (iii) It is impossible to have particle-hole symmetry in the Laughlin's wave function. (iv) It is impossible to derive the value of m in the Laughlin's wave function. The value of m in ψ m can not be proved to be 3 or 5. (v) It is impossible to prove that the Laughlin's state is incompressible because the compressible states are also likely. (vi) It is impossible for the Laughlin's wave function to have spin. This effort is directed to explain the experimental data of quantum Hall effect in GaAs/AlGaAs.

Functional Group Analysis.

Science.gov (United States)

Smith, Walter T., Jr.; Patterson, John M.

1984-01-01

Literature on analytical methods related to the functional groups of 17 chemical compounds is reviewed. These compounds include acids, acid azides, alcohols, aldehydes, ketones, amino acids, aromatic hydrocarbons, carbodiimides, carbohydrates, ethers, nitro compounds, nitrosamines, organometallic compounds, peroxides, phenols, silicon compounds,…

National trends of incidence, treatment, and hospital charges of isolated C-2 fractures in three different age groups.

Science.gov (United States)

Kukreja, Sunil; Kalakoti, Piyush; Murray, Richard; Nixon, Menarvia; Missios, Symeon; Guthikonda, Bharat; Nanda, Anil

2015-04-01

Incidence of C-2 fracture is increasing in elderly patients. Patient age also influences decision making in the management of these fractures. There are very limited data on the national trends of incidence, treatment interventions, and resource utilization in patients in different age groups with isolated C-2 fractures. The aim of this study is to investigate the incidence, treatment, complications, length of stay, and hospital charges of isolated C-2 fracture in patients in 3 different age groups by using the Nationwide Inpatient Sample (NIS) database. The data were obtained from NIS from 2002 to 2011. Data on patients with closed fractures of C-2 without spinal cord injury were extracted using ICD-9-CM diagnosis code 805.02. Patients with isolated C-2 fractures were identified by excluding patients with other associated injuries. The cohort was divided into 3 age groups: 80 years. Incidence, treatment characteristics, inpatient/postoperative complications, and hospital charges (mean and total annual charges) were compared between the 3 age groups. A total of 10,336 patients with isolated C-2 fractures were identified. The majority of the patients were in the very elderly age group (> 80 years; 42.3%) followed by 29.7% in the 65- to 80-year age group and 28% in age group. From 2002 to 2011, the incidence of hospitalization significantly increased in the 65- to 80-year and > 80-year age groups (p age group (p = 0.287). Overall, 21% of the patients were treated surgically, and 12.2% of the patients underwent nonoperative interventions (halo and spinal traction). The rate of nonoperative interventions significantly decreased over time in all age groups (p age groups had a greater risk of inpatient/postoperative complications, nonroutine discharges, and longer hospitalization. The mean hospital charges were significantly higher in older age groups (p age groups. Simultaneously, there has been a steadily decreasing trend in the preference for nonoperative

The Analyzing of Ultrasound Propagation Wawes through a Piezoelectric Transducer in Function of Acoustic Charge

OpenAIRE

Grigore Liviu Odobescu

2010-01-01

The nature of acoustic charge, which works with an electronic generator to generate high intensity ultra-acoustic field is very various in function of application used [2]. The values of elements from equivalent scheme may be to vary in time in function of technologic process [3]. This fact determines the variation of accord frequencies and value of acoustic charge. In this manner the efficiency can be modified in time if it no take measures to minimize these influences of complex impedance t...

Quantification of functional groups and modeling of their ionization behavior in the active layer of FT30 reverse osmosis membrane.

Science.gov (United States)

Coronell, Orlando; Mariñas, Benito J; Zhang, Xijing; Cahill, David G

2008-07-15

A new experimental approach was developed to measure the concentration of charged functional groups (FGs) in the active layer of thin-film composite reverse osmosis (RO) and nanofiltration (NF) membranes as a function of solution pH. FT30 RO membrane, with a fully aromatic polyamide (PA) active layer sandwiched between a polysulfone support and a coating layer, was used. The experiments consisted of saturating charged FGs with heavy ion probes, and determining the ion probe concentration by Rutherford backscattering spectrometry (RBS). Deprotonated carboxylic groups were saturated with Ag+, and protonated amine groups with W04(2-). The ionization behavior of carboxylic and amine groups was modeled based on acid-base equilibrium theory. While the ionization behavior of amine groups was satisfactorily described by one dissociation constant (pKa = 4.74), two pKa values (5.23 and 8.97) were necessary to describe the titration curve of carboxylic groups. These results were consistent with the bimodal pore size distribution (PSD) of FT30 active layer reported in the literature. The calculated total concentrations of carboxylic and amine groups in the active layer of the FT30 RO membrane studied were 0.432 and 0.036 M, respectively, and the isoelectric point (IEP) was 4.7. The total concentration of carboxylic and amine groups revealed that the degree of cross-linking of the PA active layer of the FT30 RO membrane studied was 94%.

A Wigner quasi-distribution function for charged particles in classical electromagnetic fields

International Nuclear Information System (INIS)

Levanda, M.; Fleurov, V.

2001-01-01

A gauge-invariant Wigner quasi-distribution function for charged particles in classical electromagnetic fields is derived in a rigorous way. Its relation to the axial gauge is discussed, as well as the relation between the kinetic and canonical momenta in the Wigner representation. Gauge-invariant quantum analogs of Hamilton-Jacobi and Boltzmann kinetic equations are formulated for arbitrary classical electromagnetic fields in terms of the 'slashed' derivatives and momenta, introduced for this purpose. The kinetic meaning of these slashed quantities is discussed. We introduce gauge-invariant conditional moments and use them to derive a kinetic momentum continuity equation. This equation provides us with a hydrodynamic representation for quantum transport processes and a definition of the 'collision force'. The hydrodynamic equation is applied for the rotation part of the electron motion. The theory is illustrated by its application in three examples: Wigner quasi-distribution function and equations for an electron in a magnetic field and harmonic potential; Wigner quasi-distribution function for a charged particle in periodic systems using the kq representation; two Wigner quasi-distribution functions for heavy-mass polaron in an electric field

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

Science.gov (United States)

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.

Proton migration along the membrane surface in the absence of charged or titratable groups

International Nuclear Information System (INIS)

Springer, A.

2011-01-01

Proton diffusion along membrane surfaces is thought to be essential for many cellular processes such as energy transduction. For example, proton diffusion along membrane surfaces is considered to be the dominant mechanism of proton exchange between membrane sites of high and low proton concentrations. For the investigation of this mechanism, kinetic experiments on proton diffusion are evaluated to determine the ability of lipid membranes to retain protons on their surfaces. Experiments on different lipid bilayer membranes (DPhPC, DPhPE and GMO) are performed under the influence of two types of mobile buffer molecules (Capso, NH4CL). During these experiments the surface diffusion of photolytically released protons is visualized in terms of fluorescence changes of a lipid bound pH-sensitive dye (DHPE +fluorescein). The protons under investigation are released by flash photolysis of a hydrophobic caged compound (DMCM, caged diethyl phosphate). The experimental data confirm the existence of an energy barrier, which prevents the protons from escaping into the bulk. So far this effect was attributed to the proton binding to titrateable groups (e.g. ethanolamine) or electrostatic forces created by charged moieties (e.g. phosphate groups) on the membrane/water interface. However, upon removal of the titrateable groups and charged moieties from the membrane surface, a significant energy barrier remained as indicated by the experiments with glycerol monooleate (GMO) bilayers. To estimate the size of the barrier a semi-analytical model is presented that describes the two and three dimensional proton diffusion and the related physical and chemical processes. Common models describe surface proton diffusion as a series of subsequent hopping processes between membrane-anchored buffer molecules. Our experiments provide evidence for an alternative model. We released membrane-bound caged protons by UV flashes and monitored their arrival at distant sites s by fluorescence

Functional representation for the grand partition function of a multicomponent system of charged particles: Correlation functions of the reference system

Directory of Open Access Journals (Sweden)

O.V.Patsahan

2006-01-01

Full Text Available Based on the method of collective variables (CV with a reference system, the exact expression for the functional of the grand partition function of a m-component ionic model with charge and size asymmetry is found. Particular attention is paid to the n-th particle correlation functions of the reference system which is presented as a m-component system of "colour" hard spheres of the same diameter. A two-component model is considered in more detail. In this case the recurrence formulas for the correlation functions are found. A general case of a m-component inhomogeneous system of the "colour" hard spheres is also analysed.

Renormalization Group Functional Equations

CERN Document Server

Curtright, Thomas L

2011-01-01

Functional conjugation methods are used to analyze the global structure of various renormalization group trajectories. With minimal assumptions, the methods produce continuous flows from step-scaling {\\sigma} functions, and lead to exact functional relations for the local flow {\\beta} functions, whose solutions may have novel, exotic features, including multiple branches. As a result, fixed points of {\\sigma} are sometimes not true fixed points under continuous changes in scale, and zeroes of {\\beta} do not necessarily signal fixed points of the flow, but instead may only indicate turning points of the trajectories.

Organic Functional Group Playing Card Deck

Science.gov (United States)

Welsh, Michael J.

2003-04-01

The recognition and identification of organic functional groups, while essential for chemistry and biology majors, is also very useful for non-science majors in the study of molecules in art and life. In order to make this task more palatable for the non-science major (art and communications students), the images of a traditional playing deck of cards (heart, spade, diamond, and club) have been replaced with four representations of common organic functional groups. The hierarchy rules for naming two groups in a molecule is loosely incorporated to represent the sequence (King, Queen, Jack, ?, Ace) of the deck. Students practice recognizing and identifying organic groups by playing simple card games of "Old Maid" and "Go Fish". To play games like "Poker" or "Gin", a student must not only recognize the functional groups, but also master a naming hierarchy for the organic groups.

Charged Particle Tracking and Vertex Detection Group summary report

International Nuclear Information System (INIS)

Hanson, G.; Meyer, D.

1984-09-01

Charged particle tracking is essential in order to investigate the new physics expected at the SSC. The Tracking Group studied radiation damage and rate limitations to tracking devices, vertex detectors, and central tracking. The Group concluded that silicon strips and large wire tracking chambers with small cells can probably survive at the design luminosity of 10 33 cm -2 sec -1 ; however, the presently designed electronics for silicon strip vertex detectors can withstand a luminosity of only 10 31 cm -2 sec -1 . Wire chambers at a radius of less than about 25 cm can withstand a luminosity of less than or equal to 10 32 cm -2 sec -1 only. Actual tracking and pattern recognition in central tracking chambers at a luminosity of 10 33 cm -2 sec -1 will be very difficult because of multiple interactions within the resolving time of the chambers; detailed simulations are needed in order to decide whether tracking is indeed possible at this luminosity. Scintillating glass fibers are an interesting possibility both for vertex detectors and for central trackers, but much research and development is still needed both on the fibers themselves and on the readout

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

Science.gov (United States)

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.

Electrostatic field and charge distribution in small charged dielectric droplets

Science.gov (United States)

Storozhev, V. B.

2004-08-01

The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm.

Electrostatic field and charge distribution in small charged dielectric droplets

International Nuclear Information System (INIS)

Storozhev, V.B.

2004-01-01

The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm

Plasmonic detection and visualization of directed adsorption of charged single nanoparticles to patterned surfaces

International Nuclear Information System (INIS)

Scherbahn, Vitali; Nizamov, Shavkat; Mirsky, Vladimir M.

2016-01-01

It has recently been shown that surface plasmon microscopy (SPM) allows single nanoparticles (NPs) on sensor surfaces to be detected and analyzed. The authors have applied this technique to study the adsorption of single metallic and plastic NPs. Binding of gold NPs (40, 60 and 100 nm in size) and of 100 nm polystyrene NPs to gold surfaces modified by differently ω-functionalized alkyl thiols was studied first. Self-assembled monolayers (SAM) with varying terminal functions including amino, carboxy, oligo(ethylene glycol), methyl, or trimethylammonium groups were deposited on gold films to form surfaces possessing different charge and hydrophobicity. The affinity of NPs to these surfaces depends strongly on the type of coating. SAMs terminated with trimethylammonium groups and carboxy group display highly different affinity and therefore were preferred when creating patterned charged surfaces. Citrate-stabilized gold NPs and sulfate-terminated polystyrene NPs were used as negatively charged NPs, while branched polyethylenimine-coated silver NPs were used as positively charged NPs. It is shown that the charged patterned areas on the gold films are capable of selectively adsorbing oppositely charged NPs that can be detected and analyzed with an ∼1 ng⋅mL −1 detection limit. (author)

Frenkel and Charge-Transfer Excitations in Donor-acceptor Complexes from Many-Body Green's Functions Theory.

Science.gov (United States)

Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael

2012-08-14

Excited states of donor-acceptor dimers are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. For a series of prototypical small-molecule based pairs, this method predicts energies of local Frenkel and intermolecular charge-transfer excitations with the accuracy of tens of meV. Application to larger systems is possible and allowed us to analyze energy levels and binding energies of excitons in representative dimers of dicyanovinyl-substituted quarterthiophene and fullerene, a donor-acceptor pair used in state of the art organic solar cells. In these dimers, the transition from Frenkel to charge transfer excitons is endothermic and the binding energy of charge transfer excitons is still of the order of 1.5-2 eV. Hence, even such an accurate dimer-based description does not yield internal energetics favorable for the generation of free charges either by thermal energy or an external electric field. These results confirm that, for qualitative predictions of solar cell functionality, accounting for the explicit molecular environment is as important as the accurate knowledge of internal dimer energies.

The enhanced spin-polarized transport behaviors through cobalt benzene-porphyrin-benzene molecular junctions: the effect of functional groups

Science.gov (United States)

Cheng, Jue-Fei; Zhou, Liping; Wen, Zhongqian; Yan, Qiang; Han, Qin; Gao, Lei

2017-05-01

The modification effects of the groups amino (NH2) and nitro (NO2) on the spin polarized transport properties of the cobalt benzene-porphyrin-benzene (Co-BPB) molecule coupled to gold (Au) nanowire electrodes are investigated by the nonequilibrium Green’s function method combined with the density functional theory. The calculation results show that functional groups can lead to the significant spin-filter effect, enhanced low-bias negative differential resistance (NDR) behavior and novel reverse rectifying effect in Co-BPB molecular junction. The locations and types of functional groups have distinct influences on spin-polarized transport performances. The configuration with NH2 group substituting H atom in central porphyrin ring has larger spin-down current compared to that with NO2 substitution. And Co-BPB molecule junction with NH2 group substituting H atom in side benzene ring shows reverse rectifying effect. Detailed analyses confirm that NH2 and NO2 group substitution change the spin-polarized transferred charge, which makes the highest occupied molecular orbitals (HOMO) of spin-down channel of Co-BPB closer to the Fermi level. And the shift of HOMO strengthens the spin-polarized coupling between the molecular orbitals and the electrodes, leading to the enhanced spin-polarized behavior. Our findings might be useful in the design of multi-functional molecular devices in the future.

Effective-range function methods for charged particle collisions

Science.gov (United States)

Gaspard, David; Sparenberg, Jean-Marc

2018-04-01

Different versions of the effective-range function method for charged particle collisions are studied and compared. In addition, a novel derivation of the standard effective-range function is presented from the analysis of Coulomb wave functions in the complex plane of the energy. The recently proposed effective-range function denoted as Δℓ [Ramírez Suárez and Sparenberg, Phys. Rev. C 96, 034601 (2017), 10.1103/PhysRevC.96.034601] and an earlier variant [Hamilton et al., Nucl. Phys. B 60, 443 (1973), 10.1016/0550-3213(73)90193-4] are related to the standard function. The potential interest of Δℓ for the study of low-energy cross sections and weakly bound states is discussed in the framework of the proton-proton S10 collision. The resonant state of the proton-proton collision is successfully computed from the extrapolation of Δℓ instead of the standard function. It is shown that interpolating Δℓ can lead to useful extrapolation to negative energies, provided scattering data are known below one nuclear Rydberg energy (12.5 keV for the proton-proton system). This property is due to the connection between Δℓ and the effective-range function by Hamilton et al. that is discussed in detail. Nevertheless, such extrapolations to negative energies should be used with caution because Δℓ is not analytic at zero energy. The expected analytic properties of the main functions are verified in the complex energy plane by graphical color-based representations.

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

Science.gov (United States)

Isegawa, Miho; Gao, Jiali; Truhlar, Donald G

2011-08-28

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics

Sorption behavior of charged and neutral polar organic compounds on solid phase extraction materials: which functional group governs sorption?

NARCIS (Netherlands)

Bäuerlein, P.S.; Mansell, J.E.; ter Laak, T.L.; de Voogt, P.

2012-01-01

Numerous polar anthropogenic organic chemicals have been found in the aqueous environment. Solid phase extraction (SPE) has been applied for the isolation of these from aqueous matrices, employing various materials. Nevertheless, little is known about the influence of functional groups on the

Functional Group Imaging by Adhesion AFM

NARCIS (Netherlands)

Berger, C.E.H.; Berger, C.E.H.; van der Werf, Kees; Kooyman, R.P.H.; de Grooth, B.G.; Greve, Jan

1995-01-01

Recently developed adhesion atomic force microscopy was used as a technique to map the spatial arrangement of chemical functional groups at a surface with a lateral resolution of 20 nm. The ratio of the adhesion forces for different functional groups can be compared with values determined from the

Functionalized carbon nanotubes containing isocyanate groups

International Nuclear Information System (INIS)

Zhao Chungui; Ji Lijun; Liu Huiju; Hu Guangjun; Zhang Shimin; Yang Mingshu; Yang Zhenzhong

2004-01-01

Functionalized carbon nanotubes containing isocyanate groups can extend the nanotube chemistry, and may promote their many potential applications such as in polymer composites and coatings. This paper describes a facile method to prepare functionalized carbon nanotubes containing highly reactive isocyanate groups on its surface via the reaction between toluene 2,4-diisocyanate and carboxylated carbon nanotubes. Fourier-transformed infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) confirmed that reactive isocyanate groups were covalently attached to carbon nanotubes. The content of isocyanate groups were determined by chemical titration and thermogravimetric analysis (TGA)

Systematics of excitation functions for (n, charged particle) reactions

International Nuclear Information System (INIS)

Zhao Zhixiang; Zhou Delin

1986-06-01

On the bases of evaporation model considering the preequilibrium emission under some approximations, the analytical expressions including two adjustable parameters have been derived for excitation functions of (n, charged particle) reactions. Fitting these expressions to the available measured data, these parameters have been extracted and the systematic behaviour of the parameters have been studied. More accurate predictions than before could be obtained by using these expressions and systematic parameters. In the present work the neutron energy is considered up to about 20 MeV and the target mass region is 23< A<197

Adsorption of the Inflammatory Mediator High-Mobility Group Box 1 by Polymers with Different Charge and Porosity

Directory of Open Access Journals (Sweden)

Carla Tripisciano

2014-01-01

Full Text Available High-mobility group box 1 protein (HMGB1 is a conserved protein with a variety of biological functions inside as well as outside the cell. When released by activated immune cells, it acts as a proinflammatory cytokine. Its delayed release has sparked the interest in HMGB1 as a potential therapeutic target. Here, we studied the adsorption of HMGB1 to anionic methacrylate-based polymers as well as to neutral polystyrene-divinylbenzene copolymers. Both groups of adsorbents exhibited efficient binding of recombinant HMGB1 and of HMGB1 derived from lipopolysaccharide-stimulated peripheral blood mononuclear cells. The adsorption characteristics depended on particle size, porosity, accessibility of the pores, and charge of the polymers. In addition to these physicochemical parameters of the adsorbents, modifications of the molecule itself (e.g., acetylation, phosphorylation, and oxidation, interaction with other plasma proteins or anticoagulants (e.g., heparin, or association with extracellular microvesicles may influence the binding of HMGB1 to adsorbents and lead to preferential depletion of HMGB1 subsets with different biological activity.

Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: A density functional theoretical approach

Science.gov (United States)

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2015-01-01

A widespread exploration on the intra-molecular charge transfer interaction through an efficient π-conjugated path from a strong electron-donor group (amino) to a strong electron-acceptor group (nitro) has been carried out using FTIR, FT-Raman, UV-Vis, fluorescence and NMR spectra on insecticide compound 4-benzyloxy-2-nitroaniline. Density functional theory method is used to determine optimized molecular geometry, harmonic vibrational wavenumbers and intensities using 6-311G(d,p) basis set by means of Gaussian 09W program suit. A comprehensive investigation on the sp2 to sp3 hybridization and non-planarity property has been performed. Natural bond orbital analysis is used to study the existence of C-H⋯O, N-H⋯O and C-H⋯π proper and improper hydrogen bonds. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. A complete assignment of the experimental absorption peaks in the ultraviolet region has also been performed. Isotropic chemical shifts of 13C, 1H, 15N and 18O NMR and nuclear spin-spin coupling constants have been computed using the gauge-invariant atomic orbital method. The biological activity of substituent amino and nitro groups are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking.

Non-singlet coefficient functions for charged-current deep-inelastic scattering to the third order in QCD

International Nuclear Information System (INIS)

Davies, J.; Vogt, A.

2016-06-01

We have calculated the coefficient functions for the structure functions F_2, F_L and F_3 in ν- anti ν charged-current deep-inelastic scattering (DIS) at the third order in the strong coupling α_s, thus completing the description of unpolarized inclusive W"±-exchange DIS to this order of massless perturbative QCD. In this brief note, our new results are presented in terms of compact approximate expressions that are sufficiently accurate for phenomenological analyses. For the benefit of such analyses we also collect, in a unified notation, the corresponding lower-order contributions and the flavour non-singlet coefficient functions for ν+ anti ν charged-current DIS. The behaviour of all six third-order coefficient functions at small Bjorken-x is briefly discussed.

Charge spill-out and work function of few-layer graphene on SiC(0 0 0 1)

International Nuclear Information System (INIS)

Renault, O; Rotella, H; Kaja, K; Blaise, P; Poiroux, T; Pascon, A M; Fonseca, L R C; Mathieu, C; Rault, J E; Barrett, N

2014-01-01

We report on the charge spill-out and work function of epitaxial few-layer graphene on 6 H-SiC(0 0 0 1). Experiments from high-resolution, energy-filtered x-ray photoelectron emission microscopy (XPEEM) are combined with ab initio density functional theory calculations using a relaxed interface model. The work function values obtained from theory and experiments are in qualitative agreement, reproducing the previously observed trend of increasing work function with each additional graphene plane. Electron transfer at the SiC/graphene interface through a buffer layer (BL) causes an interface dipole moment which is at the origin of the graphene work function modulation. The total charge transfer is independent of the number of graphene layers, and is consistent with the constant binding energy of the SiC component of the C 1s core-level, measured by XPEEM. Charge leakage into a vacuum depends on the number of graphene layers, explaining why the experimental, layer-dependent C 1s graphene core-level binding energy shift does not rigidly follow that of the work function. Thus, a combination of charge transfer at the SiC/graphene interface and charge spill-out into the vacuum resolves the apparent discrepancy between the experimental work function and C 1s binding energy. (paper)

Theoretical studies on the effect of benzene and thiophene groups on the charge transport properties of Isoindigo and its derivatives

Science.gov (United States)

Jia, Xu-Bo; Wei, Hui-Ling; Shi, Ya-Ting; Shi, Ya-Rui; Liu, Yu-Fang

2017-12-01

In this work, the charge transport properties of Isoindigo (II) and its derivatives which have the same hexyl chain were theoretically investigated by the Marcus-Hush theory combined with density functional theory (DFT). Here we demonstrate that the changes of benzene and thiophene groups in molecular structure have an important influence on the charge transport properties of organic semiconductor. The benzene rings of II are replaced by thiophenes to form the thienoisoindigo (TII), and the addition of benzene rings to the TII form the benzothienoisoindigo (BTII). The results show that benzene rings and thiophenes change the chemical structure of crystal molecules, which lead to different molecule stacking, thus, the length of hydrogen bond was changed. A shorter intermolecular hydrogen bond lead to tighter molecular stacking, which reduces the center-to-center distance and enhances the ability of charge transfer. At the same time, we theoretically demonstrated that II and BTII are the ambipolar organic semiconductor. BTII has better carrier mobility. The hole mobility far greater than electron mobility in TII, which is p-type organic semiconductor. Among all hopping path, we find that the distance of face-to-face stacking in II is the shortest and the electron-transport electronic coupling Ve is the largest, but II has not a largest anisotropic mobility, because the reorganization energy has a greater influence on the mobility than the electronic coupling. This work is helpful for designing ambipolar organic semiconductor materials with higher charge transport properties by introducing benzene ring and thiophene.

Special functions and the theory of group representations

CERN Document Server

Vilenkin, N Ja

1968-01-01

A standard scheme for a relation between special functions and group representation theory is the following: certain classes of special functions are interpreted as matrix elements of irreducible representations of a certain Lie group, and then properties of special functions are related to (and derived from) simple well-known facts of representation theory. The book combines the majority of known results in this direction. In particular, the author describes connections between the exponential functions and the additive group of real numbers (Fourier analysis), Legendre and Jacobi polynomials and representations of the group SU(2), and the hypergeometric function and representations of the group SL(2,R), as well as many other classes of special functions.

The acidic functional groups of humic acid

Energy Technology Data Exchange (ETDEWEB)

Shanxiang, Li; Shuhe, Sun; Zhai Zongxi, Wu Qihu

1983-09-01

The acidic functional groups content, pK value, DELTAH and DELTAS of humic acid (HA) and nitro-humic acid (NHA) were determined by potentiometry, conductometry and calorimetric titration. The thermodynamic parameters of carboxylic groups and phenolic hydroxyl groups of humic acid are similar to that of simple hydroxy-benzoic acid. The configuration sites of acidic functional groups in humic acid from different coals are different. The carbonyl groups on aromatic rings are probably ortho to phenolic -OH for HA and NHA extracted from Huangxian's brown coal and Japanese lignite, while those from Lingshi's weathered coal are not. The weak -COOH groups of the latter possess higher chemical activity. The -COOH content in HA increases, phenolic -OH group decreases and the chemical acidity of acidic functional groups increases when HA is oxidized by nitric acid. (14 refs.)

Renormalization group functions of the φ4 theory in the strong coupling limit: Analytical results

International Nuclear Information System (INIS)

Suslov, I. M.

2008-01-01

The previous attempts of reconstructing the Gell-Mann-Low function β(g) of the φ 4 theory by summing perturbation series give the asymptotic behavior β(g) = β ∞ g in the limit g → ∞, where α = 1 for the space dimensions d = 2, 3, 4. It can be hypothesized that the asymptotic behavior is β(g) ∼ g for all d values. The consideration of the zero-dimensional case supports this hypothesis and reveals the mechanism of its appearance: it is associated with vanishing of one of the functional integrals. The generalization of the analysis confirms the asymptotic behavior β(g) ∼ g in the general d-dimensional case. The asymptotic behaviors of other renormalization group functions are constant. The connection with the zero-charge problem and triviality of the φ 4 theory is discussed

Excitation Functions for Charged Particle Induced Reactions in Light Elements at Low Projectile Energies

Energy Technology Data Exchange (ETDEWEB)

Lorenzen, J; Brune, D

1973-07-01

The present chapter has been formulated with the aim of making it useful in various fields of nuclear applications with emphasis on charged particle activation analysis. Activation analysis of light elements using charged particles has proved to be an important tool in solving various problems in analytical chemistry, e g those associated with metal surfaces. Scientists desiring to evaluate the distribution of light elements in the surface of various matrices using charged particle reactions require accurate data on cross sections in the MeV-region. A knowledge of cross section data and yield-functions is of great interest in many applied fields involving work with charged particles, such as radiological protection and health physics, material research, semiconductor material investigations and corrosion chemistry. The authors therefore decided to collect a limited number of data which find use in these fields. Although the compilation is far from being complete, it is expected to be of assistance in devising measurements of charged particle reactions in Van de Graaff or other low energy accelerators

Excitation Functions for Charged Particle Induced Reactions in Light Elements at Low Projectile Energies

International Nuclear Information System (INIS)

Lorenzen, J.; Brune, D.

1973-01-01

The present chapter has been formulated with the aim of making it useful in various fields of nuclear applications with emphasis on charged particle activation analysis. Activation analysis of light elements using charged particles has proved to be an important tool in solving various problems in analytical chemistry, e g those associated with metal surfaces. Scientists desiring to evaluate the distribution of light elements in the surface of various matrices using charged particle reactions require accurate data on cross sections in the MeV-region. A knowledge of cross section data and yield-functions is of great interest in many applied fields involving work with charged particles, such as radiological protection and health physics, material research, semiconductor material investigations and corrosion chemistry. The authors therefore decided to collect a limited number of data which find use in these fields. Although the compilation is far from being complete, it is expected to be of assistance in devising measurements of charged particle reactions in Van de Graaff or other low energy accelerators

Determination of regression functions for the charging and discharging processes of valve regulated lead-acid batteries

Directory of Open Access Journals (Sweden)

Vukić Vladimir Đ.

2012-01-01

Full Text Available Following a deep discharge of AGM SVT 300 valve-regulated lead-acid batteries using the ten-hour discharge current, the batteries were charged using variable current. In accordance with the obtained results, exponential and polynomial functions for the approximation of the specified processes were analyzed. The main evaluation instrument for the quality of the implemented approximations was the adjusted coefficient of determination R-2. It was perceived that the battery discharge process might be successfully approximated with both an exponential and the second order polynomial function. On all the occasions analyzed, values of the adjusted coefficient of determination were greater than 0.995. The charging process of the deeply discharged batteries was successfully approximated with the exponential function; the measured values of the adjusted coefficient of determination being nearly 0.95. Apart from the high measured values of the adjusted coefficient of determination, polynomial approximations of the second and third order did not provide satisfactory results regarding the interpolation of the battery charging characteristics. A possibility for a practical implementation of the procured regression functions in uninterruptible power supply systems was described.

Growth functions for some uniformly amenable groups

Directory of Open Access Journals (Sweden)

Dronka Janusz

2017-04-01

Full Text Available We present a simple constructive proof of the fact that every abelian discrete group is uniformly amenable. We improve the growth function obtained earlier and find the optimal growth function in a particular case. We also compute a growth function for some non-abelian uniformly amenable group.

Injection space charge: enlargements of flux density functioning point choice

International Nuclear Information System (INIS)

Ropert, A.

In Saturne, injection consists of a synchrobetatron filling of the chamber, with the goal of providing a beam with the following characteristics circulating in the machine: horizontal flux density 90 πmm mrd, vertical flux density 210 πmm mrd, dispersion in moments +- 7 x 10 -3 , and number of particles 2 x 10 12 . The determination of the principal injection parameters was made by means of GOC calculation programs. The goal of this study is to show a certain number of phenomena induced by the forces due to space charge and left suspended up to this point: variations in the intensity injectable into the machine extension of the beam occupation zone in the ν/sub x'/ ν/sub z/ diagram, and turn-turn interactions. The effects of the space charge lead to a deterioration of the injected beam for certain functioning points leading to the selection of a zone in the ν/sub x'/ ν/sub z/ diagram that is particularly suitable for beam injection

The rate of charge tunneling is insensitive to polar terminal groups in self-assembled monolayers in Ag(TS)S(CH2)(n)M(CH2)(m)T//Ga2O3/EGaIn junctions.

Science.gov (United States)

Yoon, Hyo Jae; Bowers, Carleen M; Baghbanzadeh, Mostafa; Whitesides, George M

2014-01-08

This paper describes a physical-organic study of the effect of uncharged, polar, functional groups on the rate of charge transport by tunneling across self-assembled monolayer (SAM)-based large-area junctions of the form Ag(TS)S(CH2)(n)M(CH2)(m)T//Ga2O3/EGaIn. Here Ag(TS) is a template-stripped silver substrate, -M- and -T are "middle" and "terminal" functional groups, and EGaIn is eutectic gallium-indium alloy. Twelve uncharged polar groups (-T = CN, CO2CH3, CF3, OCH3, N(CH3)2, CON(CH3)2, SCH3, SO2CH3, Br, P(O)(OEt)2, NHCOCH3, OSi(OCH3)3), having permanent dipole moments in the range 0.5 < μ < 4.5, were incorporated into the SAM. A comparison of the electrical characteristics of these junctions with those of junctions formed from n-alkanethiolates led to the conclusion that the rates of charge tunneling are insensitive to the replacement of terminal alkyl groups with the terminal polar groups in this set. The current densities measured in this work suggest that the tunneling decay parameter and injection current for SAMs terminated in nonpolar n-alkyl groups, and polar groups selected from common polar organic groups, are statistically indistinguishable.

Charge correlation effects on ionization of weak polyelectrolytes

International Nuclear Information System (INIS)

Panagiotopoulos, A Z

2009-01-01

Ionization curves of weak polyelectrolytes were obtained as a function of the charge coupling strength from Monte Carlo simulations. In contrast to many earlier studies, the present work treats counterions explicitly, thus allowing the investigation of charge correlation effects at strong couplings. For conditions representing typical weak polyelectrolytes in water near room temperature, ionization is suppressed because of interactions between nearby dissociated groups, as also seen in prior work. A novel finding here is that, for stronger couplings, relevant for non-aqueous environments in the absence of added salt, the opposite behavior is observed-ionization is enhanced relative to the behavior of the isolated groups due to ion-counterion correlation effects. The fraction of dissociated groups as a function of position along the chain also behaves non-monotonically. Dissociation is highest near the ends of the chains for aqueous polyelectrolytes and highest at the chain middle segments for non-aqueous environments. At intermediate coupling strengths, dissociable groups appear to behave in a nearly ideal fashion, even though chain dimensions still show strong expansion effects due to ionization. These findings provide physical insights on the impact of competition between acid/base chemical equilibrium and electrostatic attractions in ionizable systems.

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.

Science.gov (United States)

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.

Wigner functions from the two-dimensional wavelet group.

Science.gov (United States)

Ali, S T; Krasowska, A E; Murenzi, R

2000-12-01

Following a general procedure developed previously [Ann. Henri Poincaré 1, 685 (2000)], here we construct Wigner functions on a phase space related to the similitude group in two dimensions. Since the group space in this case is topologically homeomorphic to the phase space in question, the Wigner functions so constructed may also be considered as being functions on the group space itself. Previously the similitude group was used to construct wavelets for two-dimensional image analysis; we discuss here the connection between the wavelet transform and the Wigner function.

Subtle cytotoxicity and genotoxicity differences in superparamagnetic iron oxide nanoparticles coated with various functional groups

Directory of Open Access Journals (Sweden)

Hong SC

2011-12-01

Full Text Available Seong Cheol Hong1,*, Jong Ho Lee1,*, Jaewook Lee1, Hyeon Yong Kim1, Jung Youn Park2, Johann Cho3, Jaebeom Lee1, Dong-Wook Han11Department of Nanomedical Engineering, BK21 Nano Fusion Technology Division, College of Nanoscience and Nanotechnology, Pusan National University, 2Department of Biotechnology Research, National Fisheries Research and Development Institute, Busan, 3Electronic Materials Lab, Samsung Corning Precision Materials Co, Ltd, Gumi City, Gyeongsangbukdo, Korea*These authors contributed equally to this workAbstract: Superparamagnetic iron oxide nanoparticles (SPIONs have been widely utilized for the diagnosis and therapy of specific diseases, as magnetic resonance imaging (MRI contrast agents and drug-delivery carriers, due to their easy transportation to targeted areas by an external magnetic field. For such biomedical applications, SPIONs must have multifunctional characteristics, including optimized size and modified surface. However, the biofunctionality and biocompatibility of SPIONs with various surface functional groups of different sizes have yet to be elucidated clearly. Therefore, it is important to carefully monitor the cytotoxicity and genotoxicity of SPIONs that are surfaced-modified with various functional groups of different sizes. In this study, we evaluated SPIONs with diameters of approximately 10 nm and 100~150 nm, containing different surface functional groups. SPIONs were covered with –O-groups, so-called bare SPIONs. Following this, they were modified with three different functional groups – hydroxyl (–OH, carboxylic (–COOH, and amine (–NH2 groups – by coating their surfaces with tetraethyl orthosilicate (TEOS, (3-aminopropyltrimethoxysilane (APTMS, TEOS-APTMS, or citrate, which imparted different surface charges and sizes to the particles. The effects of SPIONs coated with these functional groups on mitochondrial activity, intracellular accumulation of reactive oxygen species, membrane integrity

Relating Functional Groups to the Periodic Table

Science.gov (United States)

Struyf, Jef

2009-01-01

An introduction to organic chemistry functional groups and their ionic variants is presented. Functional groups are ordered by the position of their specific (hetero) atom in the periodic table. Lewis structures are compared with their corresponding condensed formulas. (Contains 5 tables.)

Functionalization of group-14 two-dimensional materials

Science.gov (United States)

Krawiec, Mariusz

2018-06-01

The great success of graphene has boosted intensive search for other single-layer thick materials, mainly composed of group-14 atoms arranged in a honeycomb lattice. This new class of two-dimensional (2D) crystals, known as 2D-Xenes, has become an emerging field of intensive research due to their remarkable electronic properties and the promise for a future generation of nanoelectronics. In contrast to graphene, Xenes are not completely planar, and feature a low buckled geometry with two sublattices displaced vertically as a result of the interplay between sp2 and sp3 orbital hybridization. In spite of the buckling, the outstanding electronic properties of graphene governed by Dirac physics are preserved in Xenes too. The buckled structure also has several advantages over graphene. Together with the spin–orbit (SO) interaction it may lead to the emergence of various experimentally accessible topological phases, like the quantum spin Hall effect. This in turn would lead to designing and building new electronic and spintronic devices, like topological field effect transistors. In this regard an important issue concerns the electron energy gap, which for Xenes naturally exists owing to the buckling and SO interaction. The electronic properties, including the magnitude of the energy gap, can further be tuned and controlled by external means. Xenes can easily be functionalized by substrate, chemical adsorption, defects, charge doping, external electric field, periodic potential, in-plane uniaxial and biaxial stress, and out-of-plane long-range structural deformation, to name a few. This topical review explores structural, electronic and magnetic properties of Xenes and addresses the question of their functionalization in various ways, including external factors acting simultaneously. It also points to future directions to be explored in functionalization of Xenes. The results of experimental and theoretical studies obtained so far have many promising features making

Coordinate asymptotics of the (3→3) wave functions for a three charged particle system

International Nuclear Information System (INIS)

Merkur'ev, S.P.

1977-01-01

Coordinate asymptotics of the (3 → 3) wave functions for three particles system with Coulomb interaction in the scattering problem is plotted. (3 → 3) and (3 → 2) process cases are considered, when the particles are not connected at the initial state. For coordinate asymptotics plotting the basis functions are used which meet Schroedinger equation in the eikonal approximation. The wave functions coordinate asymptotics plotting method is described far from special directions. Wave function asymptotical form is studied in the range of special directions and (3 → 3) scattering amplitude singularities are described. All data are given in accordance with the system with 2 charged particles only. The model in question is of special interest because of the described ppn system the studying of which is of great importance in nuclear physics. Final formulae are discussed for the most general case of three charged particles. Boundary problems for Schroedinger equation are shown to give the only way of definition for the (3 → 3) wave functions. It is pointed out that in special directions wave function coordinate asymptotics is presented with accuracy that gives the possibility to set such a boundary problem

Silsesquioxane nanoparticles with reactive internal functional groups

Energy Technology Data Exchange (ETDEWEB)

Brozek, Eric M . [University of Utah, Department of Chemistry (United States); Washton, Nancy M.; Mueller, Karl T. [Environmental Molecular Sciences Laboratory (United States); Zharov, Ilya, E-mail: i.zharov@utah.edu [University of Utah, Department of Chemistry (United States)

2017-02-15

A series of silsesquioxane nanoparticles containing reactive internal organic functionalities throughout the entire particle body have been synthesized using a surfactant-free method with organosilanes as the sole precursors and a base catalyst. The organic functional groups incorporated are vinyl, allyl, mercapto, cyanoethyl, and cyanopropyl groups. The sizes and morphologies of the particles were characterized using SEM and nitrogen adsorption, while the compositions were confirmed using TGA, FT-IR, solid state NMR, and elemental analysis. The accessibility and reactivity of the functional groups inside the particles were demonstrated by performing bromination and reduction reactions in the interior of the particles.

Multiplicity distributions of charged hadrons in vp and charged current interactions

Science.gov (United States)

Jones, G. T.; Jones, R. W. L.; Kennedy, B. W.; Morrison, D. R. O.; Mobayyen, M. M.; Wainstein, S.; Aderholz, M.; Hantke, D.; Katz, U. F.; Kern, J.; Schmitz, N.; Wittek, W.; Borner, H. P.; Myatt, G.; Radojicic, D.; Burke, S.

1992-03-01

Using data on vp andbar vp charged current interactions from a bubble chamber experiment with BEBC at CERN, the multiplicity distributions of charged hadrons are investigated. The analysis is based on ˜20000 events with incident v and ˜10000 events with incidentbar v. The invariant mass W of the total hadronic system ranges from 3 GeV to ˜14 GeV. The experimental multiplicity distributions are fitted by the binomial function (for different intervals of W and in different intervals of the rapidity y), by the Levy function and the lognormal function. All three parametrizations give acceptable values for X 2. For fixed W, forward and backward multiplicities are found to be uncorrelated. The normalized moments of the charged multiplicity distributions are measured as a function of W. They show a violation of KNO scaling.

Cooperative catalysis by silica-supported organic functional groups

OpenAIRE

Margelefsky, Eric L.; Zeidan, Ryan K.; Davis, Mark E.

2008-01-01

Hybrid inorganic–organic materials comprising organic functional groups tethered from silica surfaces are versatile, heterogeneous catalysts. Recent advances have led to the preparation of silica materials containing multiple, different functional groups that can show cooperative catalysis; that is, these functional groups can act together to provide catalytic activity and selectivity superior to what can be obtained from either monofunctional materials or homogeneous catalysts. This tutorial...

Charge orders in organic charge-transfer salts

International Nuclear Information System (INIS)

Kaneko, Ryui; Valentí, Roser; Tocchio, Luca F; Becca, Federico

2017-01-01

Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as κ -(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl, we investigate magnetic and charge-ordered phases that emerge in an extended two-orbital Hubbard model on the anisotropic triangular lattice at 3/4 filling. This model takes into account the presence of two organic BEDT-TTF molecules, which form a dimer on each site of the lattice, and includes short-range intramolecular and intermolecular interactions and hoppings. By using variational wave functions and quantum Monte Carlo techniques, we find two polar states with charge disproportionation inside the dimer, hinting to ferroelectricity. These charge-ordered insulating phases are stabilized in the strongly correlated limit and their actual charge pattern is determined by the relative strength of intradimer to interdimer couplings. Our results suggest that ferroelectricity is not driven by magnetism, since these polar phases can be stabilized also without antiferromagnetic order and provide a possible microscopic explanation of the experimental observations. In addition, a conventional dimer-Mott state (with uniform density and antiferromagnetic order) and a nonpolar charge-ordered state (with charge-rich and charge-poor dimers forming a checkerboard pattern) can be stabilized in the strong-coupling regime. Finally, when electron–electron interactions are weak, metallic states appear, with either uniform charge distribution or a peculiar 12-site periodicity that generates honeycomb-like charge order. (paper)

Functional Two-Dimensional Coordination Polymeric Layer as a Charge Barrier in Li–S Batteries

KAUST Repository

Huang, Jing-Kai; Li, Mengliu; Wan, Yi; Dey, Sukumar; Ostwal, Mayur; Zhang, Daliang; Yang, Chih-Wen; Su, Chun-Jen; Jeng, U-Ser; Ming, Jun; Amassian, Aram; Lai, Zhiping; Han, Yu; Li, Sean; Li, Lain-Jong

2018-01-01

, which enables applications using the charge exclusion principle. This work demonstrates a simple and scalable method of synthesizing a free-standing 2D coordination polymer Zn2(benzimidazolate)2(OH)2 at the air–water interface. The hydroxyl (−OH) groups

Solvation thermodynamics and heat capacity of polar and charged solutes in water

Science.gov (United States)

Sedlmeier, Felix; Netz, Roland R.

2013-03-01

The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

KAUST Repository

Van Regemorter, Tanguy; Guillaume, Maxime; Sini, Gjergji; Sears, John S.; Geskin, Victor; Bré das, Jean-Luc; Beljonne, David; Cornil, Jé rô me

2012-01-01

In the field of organic electronics, a central issue is to assess how the frontier electronic levels of two adjacent organic layers align with respect to one another at the interface. This alignment can be driven by the presence of a partial charge transfer and the formation of an interface dipole; it plays a key role for instance in determining the rates of exciton dissociation or exciton formation in organic solar cells or light-emitting diodes, respectively. Reliably modeling the processes taking place at these interfaces remains a challenge for the computational chemistry community. Here, we review our recent theoretical work on the influence of the choice of density functional theory (DFT) methodology on the description of the charge-transfer character in the ground state of TTF/ TCNQ model complexes and interfaces. Starting with the electronic properties of the isolated TTF and TCNQ molecules and then considering the charge transfer and resulting interface dipole in TTF/TCNQ donor-acceptor stacks and bilayers, we examine the impact of the choice of DFT functional in describing the interfacial electronic structure. Finally, we employ computations based on periodic boundary conditions to highlight the impact of depolarization effects on the interfacial dipole moment. © Springer-Verlag 2012.

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

KAUST Repository

Van Regemorter, Tanguy

2012-09-15

In the field of organic electronics, a central issue is to assess how the frontier electronic levels of two adjacent organic layers align with respect to one another at the interface. This alignment can be driven by the presence of a partial charge transfer and the formation of an interface dipole; it plays a key role for instance in determining the rates of exciton dissociation or exciton formation in organic solar cells or light-emitting diodes, respectively. Reliably modeling the processes taking place at these interfaces remains a challenge for the computational chemistry community. Here, we review our recent theoretical work on the influence of the choice of density functional theory (DFT) methodology on the description of the charge-transfer character in the ground state of TTF/ TCNQ model complexes and interfaces. Starting with the electronic properties of the isolated TTF and TCNQ molecules and then considering the charge transfer and resulting interface dipole in TTF/TCNQ donor-acceptor stacks and bilayers, we examine the impact of the choice of DFT functional in describing the interfacial electronic structure. Finally, we employ computations based on periodic boundary conditions to highlight the impact of depolarization effects on the interfacial dipole moment. © Springer-Verlag 2012.

Dynamic response functions, helical gaps, and fractional charges in quantum wires

Science.gov (United States)

Meng, Tobias; Pedder, Christopher J.; Tiwari, Rakesh P.; Schmidt, Thomas L.

We show how experimentally accessible dynamic response functions can discriminate between helical gaps due to magnetic field, and helical gaps driven by electron-electron interactions (''umklapp gaps''). The latter are interesting since they feature gapped quasiparticles of fractional charge e / 2 , and - when coupled to a standard superconductor - an 8 π-Josephson effect and topological zero energy states bound to interfaces. National Research Fund, Luxembourg (ATTRACT 7556175), Deutsche Forschungsgemeinschaft (GRK 1621 and SFB 1143), Swiss National Science Foundation.

Charge symmetry at the partonic level

Energy Technology Data Exchange (ETDEWEB)

Londergan, J. T.; Peng, J. C.; Thomas, A. W.

2010-07-01

This review article discusses the experimental and theoretical status of partonic charge symmetry. It is shown how the partonic content of various structure functions gets redefined when the assumption of charge symmetry is relaxed. We review various theoretical and phenomenological models for charge symmetry violation in parton distribution functions. We summarize the current experimental upper limits on charge symmetry violation in parton distributions. A series of experiments are presented, which might reveal partonic charge symmetry violation, or alternatively might lower the current upper limits on parton charge symmetry violation.

The implication of charged particle lateral distribution function for extensive air shower studies

International Nuclear Information System (INIS)

Fomin, Yu.A.; Kalmykov, N.N.; Kempa, J.; Kulikov, G.V.; Sulakov, V.P.

2008-01-01

The knowledge of charged particle lateral distribution function (LDF) is of prime importance in extensive air shower (EAS) investigations. This function is necessary for the determination of the total number of particles as well as some other classification parameters. The Nishimura-Kamata-Greisen (NKG) function is being actively employed by many researchers in spite of the fact that it was derived under rather crude assumptions (in so-called B Approximation of the electromagnetic cascade theory). Our paper discusses the dependence of the EAS size spectrum on the LDF form adopted and compares two LDFs: the traditional NKG-function and the scaling function suggested recently. Prominence is given to the EAS MSU data but the results of other EAS arrays (AGASA, Yakutsk and KASCADE) are also considered

Charging Graphene for Energy Storage

Energy Technology Data Exchange (ETDEWEB)

Liu, Jun

2014-10-06

Since 2004, graphene, including single atomic layer graphite sheet, and chemically derived graphene sheets, has captured the imagination of researchers for energy storage because of the extremely high surface area (2630 m2/g) compared to traditional activated carbon (typically below 1500 m2/g), excellent electrical conductivity, high mechanical strength, and potential for low cost manufacturing. These properties are very desirable for achieving high activity, high capacity and energy density, and fast charge and discharge. Chemically derived graphene sheets are prepared by oxidation and reduction of graphite1 and are more suitable for energy storage because they can be made in large quantities. They still contain multiply stacked graphene sheets, structural defects such as vacancies, and oxygen containing functional groups. In the literature they are also called reduced graphene oxide, or functionalized graphene sheets, but in this article they are all referred to as graphene for easy of discussion. Two important applications, batteries and electrochemical capacitors, have been widely investigated. In a battery material, the redox reaction occurs at a constant potential (voltage) and the energy is stored in the bulk. Therefore, the energy density is high (more than 100 Wh/kg), but it is difficult to rapidly charge or discharge (low power, less than 1 kW/kg)2. In an electrochemical capacitor (also called supercapacitors or ultracapacitor in the literature), the energy is stored as absorbed ionic species at the interface between the high surface area carbon and the electrolyte, and the potential is a continuous function of the state-of-charge. The charge and discharge can happen rapidly (high power, up to 10 kW/kg) but the energy density is low, less than 10 Wh/kg2. A device that can have both high energy and high power would be ideal.

The influence of charge and the distribution of charge in the polar region of phospholipids on the activity of UDP-glucuronosyltransferase.

Science.gov (United States)

Zakim, D; Eibl, H

1992-07-05

Studies of the mechanism of lipid-induced regulation of the microsomal enzyme UDP-glucuronosyltransferase have been extended by examining the influence of charge within the polar region on the ability of lipids to activate delipidated pure enzyme. The effects of net negative charge, of charge separation in phosphocholine, and of the distribution of charge in the polar region of lipids were studied using the GT2p isoform isolated from pig liver. Prior experiments have shown that lipids with net negative charge inhibit the enzyme (Zakim, D., Cantor, M., and Eibl, H. (1988) J. Biol. Chem. 263, 5164-5169). The current experiments show that the extent of inhibition on a molar basis increases as the net negative charge increases from -1 to -2. The inhibitory effect of negatively charged lipids is on the functional state of the enzyme and is not due to electrostatic repulsion of negatively charged substrates of the enzyme. Although the inhibitory effect of net negative charge is removed when negative charge is balanced by a positive charge due to a quaternary nitrogen, neutrality of the polar region is not a sufficient condition for activation of the enzyme. In addition to a balance of charge between Pi and the quaternary nitrogen, the distance between the negative and positive charges and the orientation of the dipole created by them are critical for activation of GT2p. The negative and positive charges must be separated by the equivalent of three -CH2- groups for optimal activation by a lipid. Shortening this distance by one -CH2- unit leads to a lipid that is ineffective in activating the enzyme. Reversal of the orientation of the dipole in which the negative charge is on the polymethylene side of the lipid-water interface and the positive charge extends into water also produces a lipid that is not effective for activating GT2p. On the other hand, lipids with phosphoserine as the polar region, which has the "normal" P-N distance but carries a net negative charge, do

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

Science.gov (United States)

Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

2016-11-28

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 work, 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 duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

Nonextensive electron and ion dust charging currents

International Nuclear Information System (INIS)

Amour, Rabia; Tribeche, Mouloud

2011-01-01

The correct nonextensive electron and ion charging currents are presented for the first time based on the orbit motion limited approach. For -1< q<1, where q measures the amount of plasma nonextensivity, the nonextensive electron charging current is expressed in terms of the hypergeometric function. The variable dust charge is expressed in terms of the Lambert function and we take advantage of this transcendental function to investigate succinctly the effects of nonextensive charge carriers. The obtained formulas bring a possibility to build theories on nonlinear collective process in variable charge nonextensive dusty plasmas.

Biocompatibility, endocytosis, and intracellular trafficking of mesoporous silica and polystyrene nanoparticles in ovarian cancer cells: effects of size and surface charge groups

Science.gov (United States)

Ekkapongpisit, Maneerat; Giovia, Antonino; Follo, Carlo; Caputo, Giuseppe; Isidoro, Ciro

2012-01-01

Background and methods Nanoparticles engineered to carry both a chemotherapeutic drug and a sensitive imaging probe are valid tools for early detection of cancer cells and to monitor the cytotoxic effects of anticancer treatment simultaneously. Here we report on the effect of size (10–30 nm versus 50 nm), type of material (mesoporous silica versus polystyrene), and surface charge functionalization (none, amine groups, or carboxyl groups) on biocompatibility, uptake, compartmentalization, and intracellular retention of fluorescently labeled nanoparticles in cultured human ovarian cancer cells. We also investigated the involvement of caveolae in the mechanism of uptake of nanoparticles. Results We found that mesoporous silica nanoparticles entered via caveolae-mediated endocytosis and reached the lysosomes; however, while the 50 nm nanoparticles permanently resided within these organelles, the 10 nm nanoparticles soon relocated in the cytoplasm. Naked 10 nm mesoporous silica nanoparticles showed the highest and 50 nm carboxyl-modified mesoporous silica nanoparticles the lowest uptake rates, respectively. Polystyrene nanoparticle uptake also occurred via a caveolae-independent pathway, and was negatively affected by serum. The 30 nm carboxyl-modified polystyrene nanoparticles did not localize in lysosomes and were not toxic, while the 50 nm amine-modified polystyrene nanoparticles accumulated within lysosomes and eventually caused cell death. Ovarian cancer cells expressing caveolin-1 were more likely to endocytose these nanoparticles. Conclusion These data highlight the importance of considering both the physicochemical characteristics (ie, material, size and surface charge on chemical groups) of nanoparticles and the biochemical composition of the cell membrane when choosing the most suitable nanotheranostics for targeting cancer cells. PMID:22904626

Introduction to the nonequilibrium functional renormalization group

International Nuclear Information System (INIS)

Berges, J.; Mesterházy, D.

2012-01-01

In these lectures we introduce the functional renormalization group out of equilibrium. While in thermal equilibrium typically a Euclidean formulation is adequate, nonequilibrium properties require real-time descriptions. For quantum systems specified by a given density matrix at initial time, a generating functional for real-time correlation functions can be written down using the Schwinger-Keldysh closed time path. This can be used to construct a nonequilibrium functional renormalization group along similar lines as for Euclidean field theories in thermal equilibrium. Important differences include the absence of a fluctuation-dissipation relation for general out-of-equilibrium situations. The nonequilibrium renormalization group takes on a particularly simple form at a fixed point, where the corresponding scale-invariant system becomes independent of the details of the initial density matrix. We discuss some basic examples, for which we derive a hierarchy of fixed point solutions with increasing complexity from vacuum and thermal equilibrium to nonequilibrium. The latter solutions are then associated to the phenomenon of turbulence in quantum field theory.

Measurements of W Charge Asymmetry

Energy Technology Data Exchange (ETDEWEB)

Holzbauer, J. L. [Mississippi U.

2015-10-06

We discuss W boson and lepton charge asymmetry measurements from W decays in the electron channel, which were made using 9.7 fb$^{-1}$ of RunII data collected by the D0 detector at the Fermilab Tevatron Collider. The electron charge asymmetry is presented as a function of pseudo-rapidity out to |$\\eta$| $\\le$ 3.2, in five symmetric and asymmetric kinematic bins of electron transverse momentum and the missing transverse energy of the event. We also give the W charge asymmetry as a function of W boson rapidity. The asymmetries are compared with next-to-leading order perturbative quantum chromodynamics calculations. These charge asymmetry measurements will allow more accurate determinations of the proton parton distribution functions and are the most precise to date.

Temperature Dependence of Charge Localization in High-Mobility, Solution-Crystallized Small Molecule Semiconductors Studied by Charge Modulation Spectroscopy

DEFF Research Database (Denmark)

Meneau, Aurélie Y. B.; Olivier, Yoann; Backlund, Tomas

2016-01-01

In solution-processable small molecule semiconductors, the extent of charge carrier wavefunction localization induced by dynamic disorder can be probed spectroscopically as a function of temperature using charge modulation spectroscopy (CMS). Here, it is shown based on combined fi eld-effect tran......In solution-processable small molecule semiconductors, the extent of charge carrier wavefunction localization induced by dynamic disorder can be probed spectroscopically as a function of temperature using charge modulation spectroscopy (CMS). Here, it is shown based on combined fi eld......-effect transistor and CMS measurements as a function of temperature that in certain molecular semiconductors, such as solution-processible pentacene, charge carriers become trapped at low temperatures in environments in which the charges become highly localized on individual molecules, while in some other molecules...

Charge Transport Processes in Molecular Junctions

Science.gov (United States)

Smith, Christopher Eugene

Molecular electronics (ME) has evolved into a rich area of exploration that combines the fields of chemistry, materials, electronic engineering and computational modeling to explore the physics behind electronic conduction at the molecular level. Through studying charge transport properties of single molecules and nanoscale molecular materials the field has gained the potential to bring about new avenues for the miniaturization of electrical components where quantum phenomena are utilized to achieve solid state molecular device functionality. Molecular junctions are platforms that enable these studies and consist of a single molecule or a small group of molecules directly connected to electrodes. The work presented in this thesis has built upon the current understanding of the mechanisms of charge transport in ordered junctions using self-assembled monolayer (SAM) molecular thin films. Donor and acceptor compounds were synthesized and incorporated into SAMs grown on metal substrates then the transport properties were measured with conducting probe atomic force microscopy (CP-AFM). In addition to experimentally measured current-voltage (I-V) curves, the transport properties were addressed computationally and modeled theoretically. The key objectives of this project were to 1) investigate the impact of molecular structure on hole and electron charge transport, 2) understand the nature of the charge carriers and their structure-transport properties through long (chemically gated to modulate the transport. These results help advance our understanding of transport behavior in semiconducting molecular thin films, and open opportunities to engineer improved electronic functionality into molecular devices.

Single or functionalized fullerenes interacting with heme group

Energy Technology Data Exchange (ETDEWEB)

Costa, Wallison Chaves; Diniz, Eduardo Moraes, E-mail: eduardo.diniz@ufma.br [Departamento de Física, Universidade Federal do Maranhão, Avenida dos Portugueses, 1966, CEP 65080-805, São Luís - MA (Brazil)

2014-09-15

The heme group is responsible for iron transportation through the bloodstream, where iron participates in redox reactions, electron transfer, gases detection etc. The efficiency of such processes can be reduced if the whole heme molecule or even the iron is somehow altered from its original oxidation state, which can be caused by interactions with nanoparticles as fullerenes. To verify how such particles alter the geometry and electronic structure of heme molecule, here we report first principles calculations based on density functional theory of heme group interacting with single C{sub 60} fullerene or with C{sub 60} functionalized with small functional groups (−CH{sub 3}, −COOH, −NH{sub 2}, −OH). The calculations shown that the system heme + nanoparticle has a different spin state in comparison with heme group if the fullerene is functionalized. Also a functional group can provide a stronger binding between nanoparticle and heme molecule or inhibit the chemical bonding in comparison with single fullerene results. In addition heme molecule loses electrons to the nanoparticles and some systems exhibited a geometry distortion in heme group, depending on the binding energy. Furthermore, one find that such nanoparticles induce a formation of spin up states in heme group. Moreover, there exist modifications in density of states near the Fermi energy. Although of such changes in heme electronic structure and geometry, the iron atom remains in the heme group with the same oxidation state, so that processes that involve the iron might not be affected, only those that depend on the whole heme molecule.

Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory

Directory of Open Access Journals (Sweden)

Ahmad Irfan

2016-05-01

Full Text Available We designed novel derivatives of 4,6-di(thiophen-2-ylpyrimidine (DTP. Two benchmark strategies including mesomerically deactivating group, as well as the extension of π-conjugation bridge (acene-fusion have been employed to enhance the electrical and charge transport properties. The density functional theory (DFT and time dependent DFT methods have been used to get optimized geometries in ground and first excited state, respectively. The structural properties (geometric parameters, electronic properties (frontier molecular orbitals; highest occupied and lowest unoccupied molecular orbitals, photophysical properties (absorption, fluorescence and phosphorescence, and important charge transport properties are discussed to establish a molecular level structure–property relationship among these derivatives. Our calculated electronic spectra i.e., absorption, fluorescence and phosphorescence have been found in good semi-quantitative agreement with available experimental data. All the newly designed derivatives displayed significantly improved electron injection ability than those of the parent molecule. The values of reorganization energy and transfer integral elucidate that DTP is a potential hole transport material. Based on our present investigation, it is expected that the naphtho and anthra derivatives of DTP are better hole transporters than those of some well-known charge transporter materials like naphthalene, anthracene, tetracene and pentacene.

Charge correlations using the balance function in Pb-Pb collisions at $\\sqrt{s_{NN}}$ = 2.76 TeV

CERN Document Server

Abelev, Betty; Adamova, Dagmar; Adare, Andrew Marshall; Aggarwal, Madan; Aglieri Rinella, Gianluca; Agnello, Michelangelo; Agocs, Andras Gabor; Agostinelli, Andrea; Ahammed, Zubayer; Ahmad, Nazeer; Ahmad, Arshad; Ahn, Sang Un; Ahn, Sul-Ah; Ajaz, Muhammad; Akindinov, Alexander; Aleksandrov, Dmitry; Alessandro, Bruno; Alici, Andrea; Alkin, Anton; Almaraz Avina, Erick Jonathan; Alme, Johan; Alt, Torsten; Altini, Valerio; Altinpinar, Sedat; Altsybeev, Igor; Andrei, Cristian; Andronic, Anton; Anguelov, Venelin; Anielski, Jonas; Anson, Christopher Daniel; Anticic, Tome; Antinori, Federico; Antonioli, Pietro; Aphecetche, Laurent Bernard; Appelshauser, Harald; Arbor, Nicolas; Arcelli, Silvia; Arend, Andreas; Armesto, Nestor; Arnaldi, Roberta; Aronsson, Tomas Robert; Arsene, Ionut Cristian; Arslandok, Mesut; Asryan, Andzhey; Augustinus, Andre; Averbeck, Ralf Peter; Awes, Terry; Aysto, Juha Heikki; Azmi, Mohd Danish; Bach, Matthias Jakob; Badala, Angela; Baek, Yong Wook; Bailhache, Raphaelle Marie; Bala, Renu; Baldini Ferroli, Rinaldo; Baldisseri, Alberto; Baltasar Dos Santos Pedrosa, Fernando; Ban, Jaroslav; Baral, Rama Chandra; Barbera, Roberto; Barile, Francesco; Barnafoldi, Gergely Gabor; Barnby, Lee Stuart; Barret, Valerie; Bartke, Jerzy Gustaw; Basile, Maurizio; Bastid, Nicole; Basu, Sumit; Bathen, Bastian; Batigne, Guillaume; Batyunya, Boris; Baumann, Christoph Heinrich; Bearden, Ian Gardner; Beck, Hans; Behera, Nirbhay Kumar; Belikov, Iouri; Bellini, Francesca; Bellwied, Rene; Belmont-Moreno, Ernesto; Bencedi, Gyula; Beole, Stefania; Berceanu, Ionela; Bercuci, Alexandru; Berdnikov, Yaroslav; Berenyi, Daniel; Bergognon, Anais Annick Erica; Berzano, Dario; Betev, Latchezar; Bhasin, Anju; Bhati, Ashok Kumar; Bhom, Jihyun; Bianchi, Nicola; Bianchi, Livio; Bielcik, Jaroslav; Bielcikova, Jana; Bilandzic, Ante; Bjelogrlic, Sandro; Blanco, Francesco; Blanco, F; Blau, Dmitry; Blume, Christoph; Boccioli, Marco; Boettger, Stefan; Bogdanov, Alexey; Boggild, Hans; Bogolyubsky, Mikhail; Boldizsar, Laszlo; Bombara, Marek; Book, Julian; Borel, Herve; Borissov, Alexander; Bossu, Francesco; Botje, Michiel; Botta, Elena; Braidot, Ermes; Braun-Munzinger, Peter; Bregant, Marco; Breitner, Timo Gunther; Broker, Theo Alexander; Browning, Tyler Allen; Broz, Michal; Brun, Rene; Bruna, Elena; Bruno, Giuseppe Eugenio; Budnikov, Dmitry; Buesching, Henner; Bufalino, Stefania; Buncic, Predrag; Busch, Oliver; Buthelezi, Edith Zinhle; Caballero Orduna, Diego; Caffarri, Davide; Cai, Xu; Caines, Helen Louise; Calvo Villar, Ernesto; Camerini, Paolo; Canoa Roman, Veronica; Cara Romeo, Giovanni; Carena, Francesco; Carena, Wisla; Carlin Filho, Nelson; Carminati, Federico; Casanova Diaz, Amaya Ofelia; Castillo Castellanos, Javier Ernesto; Castillo Hernandez, Juan Francisco; Casula, Ester Anna Rita; Catanescu, Vasile; Cavicchioli, Costanza; Ceballos Sanchez, Cesar; Cepila, Jan; Cerello, Piergiorgio; Chang, Beomsu; Chapeland, Sylvain; Charvet, Jean-Luc Fernand; Chattopadhyay, Subhasis; Chattopadhyay, Sukalyan; Chawla, Isha; Cherney, Michael Gerard; Cheshkov, Cvetan; Cheynis, Brigitte; Chibante Barroso, Vasco Miguel; Chinellato, David; Chochula, Peter; Chojnacki, Marek; Choudhury, Subikash; Christakoglou, Panagiotis; Christensen, Christian Holm; Christiansen, Peter; Chujo, Tatsuya; Chung, Suh-Urk; Cicalo, Corrado; Cifarelli, Luisa; Cindolo, Federico; Cleymans, Jean Willy Andre; Coccetti, Fabrizio; Colamaria, Fabio; Colella, Domenico; Collu, Alberto; Conesa Balbastre, Gustavo; Conesa del Valle, Zaida; Connors, Megan Elizabeth; Contin, Giacomo; Contreras, Jesus Guillermo; Cormier, Thomas Michael; Corrales Morales, Yasser; Cortese, Pietro; Cortes Maldonado, Ismael; Cosentino, Mauro Rogerio; Costa, Filippo; Cotallo, Manuel Enrique; Crescio, Elisabetta; Crochet, Philippe; Cruz Alaniz, Emilia; Cruz Albino, Rigoberto; Cuautle, Eleazar; Cunqueiro, Leticia; Dainese, Andrea; Dalsgaard, Hans Hjersing; Danu, Andrea; Das, Supriya; Das, Debasish; Das, Kushal; Das, Indranil; Dash, Sadhana; Dash, Ajay Kumar; De, Sudipan; de Barros, Gabriel; De Caro, Annalisa; de Cataldo, Giacinto; de Cuveland, Jan; De Falco, Alessandro; De Gruttola, Daniele; Delagrange, Hugues; Deloff, Andrzej; De Marco, Nora; Denes, Ervin; De Pasquale, Salvatore; Deppman, Airton; D'Erasmo, Ginevra; de Rooij, Raoul Stefan; Diaz Corchero, Miguel Angel; Di Bari, Domenico; Dietel, Thomas; Di Giglio, Carmelo; Di Liberto, Sergio; Di Mauro, Antonio; Di Nezza, Pasquale; Divia, Roberto; Djuvsland, Oeystein; Dobrin, Alexandru Florin; Dobrowolski, Tadeusz Antoni; Donigus, Benjamin; Dordic, Olja; Driga, Olga; Dubey, Anand Kumar; Dubla, Andrea; Ducroux, Laurent; Dupieux, Pascal; Dutta Majumdar, AK; Elia, Domenico; Emschermann, David Philip; Engel, Heiko; Erazmus, Barbara; Erdal, Hege Austrheim; Espagnon, Bruno; Estienne, Magali Danielle; Esumi, Shinichi; Evans, David; Eyyubova, Gyulnara; Fabris, Daniela; Faivre, Julien; Falchieri, Davide; Fantoni, Alessandra; Fasel, Markus; Fearick, Roger Worsley; Fehlker, Dominik; Feldkamp, Linus; Felea, Daniel; Feliciello, Alessandro; Fenton-Olsen, Bo; Feofilov, Grigory; Fernandez Tellez, Arturo; Ferretti, Alessandro; Festanti, Andrea; Figiel, Jan; Figueredo, Marcel; Filchagin, Sergey; Finogeev, Dmitry; Fionda, Fiorella; Fiore, Enrichetta Maria; Floratos, Emmanuel; Floris, Michele; Foertsch, Siegfried Valentin; Foka, Panagiota; Fokin, Sergey; Fragiacomo, Enrico; Francescon, Andrea; Frankenfeld, Ulrich Michael; Fuchs, Ulrich; Furget, Christophe; Fusco Girard, Mario; Gaardhoje, Jens Joergen; Gagliardi, Martino; Gago, Alberto; Gallio, Mauro; Gangadharan, Dhevan Raja; Ganoti, Paraskevi; Garabatos, Jose; Garcia-Solis, Edmundo; Gargiulo, Corrado; Garishvili, Irakli; Gerhard, Jochen; Germain, Marie; Geuna, Claudio; Gheata, Andrei George; Gheata, Mihaela; Ghidini, Bruno; Ghosh, Premomoy; Gianotti, Paola; Girard, Martin Robert; Giubellino, Paolo; Gladysz-Dziadus, Ewa; Glassel, Peter; Gomez, Ramon; Gonzalez Ferreiro, Elena; Gonzalez-Trueba, Laura Helena; Gonzalez-Zamora, Pedro; Gorbunov, Sergey; Goswami, Ankita; Gotovac, Sven; Graczykowski, Lukasz Kamil; Grajcarek, Robert; Grelli, Alessandro; Grigoras, Costin; Grigoras, Alina Gabriela; Grigoriev, Vladislav; Grigoryan, Ara; Grigoryan, Smbat; Grinyov, Boris; Grion, Nevio; Gros, Philippe; Grosse-Oetringhaus, Jan Fiete; Grossiord, Jean-Yves; Grosso, Raffaele; Guber, Fedor; Guernane, Rachid; Guerzoni, Barbara; Guilbaud, Maxime Rene Joseph; Gulbrandsen, Kristjan Herlache; Gulkanyan, Hrant; Gunji, Taku; Gupta, Anik; Gupta, Ramni; Haake, Rudiger; Haaland, Oystein Senneset; Hadjidakis, Cynthia Marie; Haiduc, Maria; Hamagaki, Hideki; Hamar, Gergoe; Han, Byounghee; Hanratty, Luke David; Hansen, Alexander; Harmanova, Zuzana; Harris, John William; Hartig, Matthias; Harton, Austin; Hatzifotiadou, Despoina; Hayashi, Shinichi; Hayrapetyan, Arsen; Heckel, Stefan Thomas; Heide, Markus Ansgar; Helstrup, Haavard; Herghelegiu, Andrei Ionut; Herrera Corral, Gerardo Antonio; Herrmann, Norbert; Hess, Benjamin Andreas; Hetland, Kristin Fanebust; Hicks, Bernard; Hippolyte, Boris; Hori, Yasuto; Hristov, Peter Zahariev; Hrivnacova, Ivana; Huang, Meidana; Humanic, Thomas; Hwang, Dae Sung; Ichou, Raphaelle; Ilkaev, Radiy; Ilkiv, Iryna; Inaba, Motoi; Incani, Elisa; Innocenti, Pier Giorgio; Innocenti, Gian Michele; Ippolitov, Mikhail; Irfan, Muhammad; Ivan, Cristian George; Ivanov, Vladimir; Ivanov, Andrey; Ivanov, Marian; Ivanytskyi, Oleksii; Jacholkowski, Adam Wlodzimierz; Jacobs, Peter; Jang, Haeng Jin; Janik, Malgorzata Anna; Janik, Rudolf; Jayarathna, Sandun; Jena, Satyajit; Jha, Deeptanshu Manu; Jimenez Bustamante, Raul Tonatiuh; Jones, Peter Graham; Jung, Hyung Taik; Jusko, Anton; Kaidalov, Alexei; Kalcher, Sebastian; Kalinak, Peter; Kalliokoski, Tuomo Esa Aukusti; Kalweit, Alexander Philipp; Kang, Ju Hwan; Kaplin, Vladimir; Karasu Uysal, Ayben; Karavichev, Oleg; Karavicheva, Tatiana; Karpechev, Evgeny; Kazantsev, Andrey; Kebschull, Udo Wolfgang; Keidel, Ralf; Khan, Palash; Khan, Shuaib Ahmad; Khan, Mohisin Mohammed; Khan, Kamal Hussain; Khanzadeev, Alexei; Kharlov, Yury; Kileng, Bjarte; Kim, Taesoo; Kim, Se Yong; Kim, Minwoo; Kim, Beomkyu; Kim, Mimae; Kim, Jin Sook; Kim, Jonghyun; Kim, Dong Jo; Kim, Do Won; Kirsch, Stefan; Kisel, Ivan; Kiselev, Sergey; Kisiel, Adam Ryszard; Klay, Jennifer Lynn; Klein, Jochen; Klein-Bosing, Christian; Kliemant, Michael; Kluge, Alexander; Knichel, Michael Linus; Knospe, Anders Garritt; Kohler, Markus; Kollegger, Thorsten; Kolojvari, Anatoly; Kompaniets, Mikhail; Kondratiev, Valery; Kondratyeva, Natalia; Konevskih, Artem; Kovalenko, Vladimir; Kowalski, Marek; Kox, Serge; Koyithatta Meethaleveedu, Greeshma; Kral, Jiri; Kralik, Ivan; Kramer, Frederick; Kravcakova, Adela; Krawutschke, Tobias; Krelina, Michal; Kretz, Matthias; Krivda, Marian; Krizek, Filip; Krus, Miroslav; Kryshen, Evgeny; Krzewicki, Mikolaj; Kucheriaev, Yury; Kugathasan, Thanushan; Kuhn, Christian Claude; Kuijer, Paul; Kulakov, Igor; Kumar, Jitendra; Kurashvili, Podist; Kurepin, AB; Kurepin, A; Kuryakin, Alexey; Kushpil, Vasily; Kushpil, Svetlana; Kvaerno, Henning; Kweon, Min Jung; Kwon, Youngil; Ladron de Guevara, Pedro; Lakomov, Igor; Langoy, Rune; La Pointe, Sarah Louise; Lara, Camilo Ernesto; Lardeux, Antoine Xavier; La Rocca, Paola; Lea, Ramona; Lechman, Mateusz; Lee, Ki Sang; Lee, Sung Chul; Lee, Graham Richard; Legrand, Iosif; Lehnert, Joerg Walter; Lenhardt, Matthieu Laurent; Lenti, Vito; Leon, Hermes; Leon Monzon, Ildefonso; Leon Vargas, Hermes; Levai, Peter; Li, Shuang; Lien, Jorgen; Lietava, Roman; Lindal, Svein; Lindenstruth, Volker; Lippmann, Christian; Lisa, Michael Annan; Ljunggren, Hans Martin; Lodato, Davide Francesco; Loenne, Per-Ivar; Loggins, Vera; Loginov, Vitaly; Lohner, Daniel; Loizides, Constantinos; Loo, Kai Krister; Lopez, Xavier Bernard; Lopez Torres, Ernesto; Lovhoiden, Gunnar; Lu, Xianguo; Luettig, Philipp; Lunardon, Marcello; Luo, Jiebin; Luparello, Grazia; Luzzi, Cinzia; Ma, Rongrong; Ma, Ke; Madagodahettige-Don, Dilan Minthaka; Maevskaya, Alla; Mager, Magnus; Mahapatra, Durga Prasad; Maire, Antonin; Malaev, Mikhail; Maldonado Cervantes, Ivonne Alicia; Malinina, Ludmila; Mal'Kevich, Dmitry; Malzacher, Peter; Mamonov, Alexander; Manceau, Loic Henri Antoine; Mangotra, Lalit Kumar; Manko, Vladislav; Manso, Franck; Manzari, Vito; Mao, Yaxian; Marchisone, Massimiliano; Mares, Jiri; Margagliotti, Giacomo Vito; Margotti, Anselmo; Marin, Ana Maria; Markert, Christina; Marquard, Marco; Martashvili, Irakli; Martin, Nicole Alice; Martinengo, Paolo; Martinez, Mario Ivan; Martinez Davalos, Arnulfo; Martinez Garcia, Gines; Martynov, Yevgen; Mas, Alexis Jean-Michel; Masciocchi, Silvia; Masera, Massimo; Masoni, Alberto; Massacrier, Laure Marie; Mastroserio, Annalisa; Matyja, Adam Tomasz; Mayer, Christoph; Mazer, Joel; Mazzoni, Alessandra Maria; Meddi, Franco; Menchaca-Rocha, Arturo Alejandro; Mercado Perez, Jorge; Meres, Michal; Miake, Yasuo; Milano, Leonardo; Milosevic, Jovan; Mischke, Andre; Mishra, Aditya Nath; Miskowiec, Dariusz; Mitu, Ciprian Mihai; Mizuno, Sanshiro; Mlynarz, Jocelyn; Mohanty, Bedangadas; Molnar, Levente; Montano Zetina, Luis Manuel; Monteno, Marco; Montes, Esther; Moon, Taebong; Morando, Maurizio; Moreira De Godoy, Denise Aparecida; Moretto, Sandra; Morreale, Astrid; Morsch, Andreas; Muccifora, Valeria; Mudnic, Eugen; Muhuri, Sanjib; Mukherjee, Maitreyee; Muller, Hans; Munhoz, Marcelo; Murray, Sean; Musa, Luciano; Musinsky, Jan; Musso, Alfredo; Nandi, Basanta Kumar; Nania, Rosario; Nappi, Eugenio; Nattrass, Christine; Nayak, Tapan Kumar; Nazarenko, Sergey; Nedosekin, Alexander; Nicassio, Maria; Niculescu, Mihai; Nielsen, Borge Svane; Niida, Takafumi; Nikolaev, Sergey; Nikolic, Vedran; Nikulin, Sergey; Nikulin, Vladimir; Nilsen, Bjorn Steven; Nilsson, Mads Stormo; Noferini, Francesco; Nomokonov, Petr; Nooren, Gerardus; Novitzky, Norbert; Nyanin, Alexandre; Nyatha, Anitha; Nygaard, Casper; Nystrand, Joakim Ingemar; Ochirov, Alexander; Oeschler, Helmut Oskar; Oh, Saehanseul; Oh, Sun Kun; Oleniacz, Janusz; Oliveira Da Silva, Antonio Carlos; Oppedisano, Chiara; Ortiz Velasquez, Antonio; Oskarsson, Anders Nils Erik; Ostrowski, Piotr Krystian; Otwinowski, Jacek Tomasz; Oyama, Ken; Ozawa, Kyoichiro; Pachmayer, Yvonne Chiara; Pachr, Milos; Padilla, Fatima; Pagano, Paola; Paic, Guy; Painke, Florian; Pajares, Carlos; Pal, Susanta Kumar; Palaha, Arvinder Singh; Palmeri, Armando; Papikyan, Vardanush; Pappalardo, Giuseppe; Park, Woo Jin; Passfeld, Annika; Pastircak, Blahoslav; Patalakha, Dmitri Ivanovich; Paticchio, Vincenzo; Paul, Biswarup; Pavlinov, Alexei; Pawlak, Tomasz Jan; Peitzmann, Thomas; Pereira Da Costa, Hugo Denis Antonio; Pereira De Oliveira Filho, Elienos; Peresunko, Dmitri; Perez Lara, Carlos Eugenio; Perini, Diego; Perrino, Davide; Peryt, Wiktor Stanislaw; Pesci, Alessandro; Peskov, Vladimir; Pestov, Yury; Petracek, Vojtech; Petran, Michal; Petris, Mariana; Petrov, Plamen Rumenov; Petrovici, Mihai; Petta, Catia; Piano, Stefano; Pikna, Miroslav; Pillot, Philippe; Pinazza, Ombretta; Pinsky, Lawrence; Pitz, Nora; Piyarathna, Danthasinghe; Planinic, Mirko; Ploskon, Mateusz Andrzej; Pluta, Jan Marian; Pocheptsov, Timur; Pochybova, Sona; Podesta Lerma, Pedro Luis Manuel; Poghosyan, Martin; Polak, Karel; Polichtchouk, Boris; Pop, Amalia; Porteboeuf-Houssais, Sarah; Pospisil, Vladimir; Potukuchi, Baba; Prasad, Sidharth Kumar; Preghenella, Roberto; Prino, Francesco; Pruneau, Claude Andre; Pshenichnov, Igor; Puddu, Giovanna; Punin, Valery; Putis, Marian; Putschke, Jorn Henning; Quercigh, Emanuele; Qvigstad, Henrik; Rachevski, Alexandre; Rademakers, Alphonse; Raiha, Tomi Samuli; Rak, Jan; Rakotozafindrabe, Andry Malala; Ramello, Luciano; Ramirez Reyes, Abdiel; Raniwala, Rashmi; Raniwala, Sudhir; Rasanen, Sami Sakari; Rascanu, Bogdan Theodor; Rathee, Deepika; Read, Kenneth Francis; Real, Jean-Sebastien; Redlich, Krzysztof; Reed, Rosi Jan; Rehman, Attiq Ur; Reichelt, Patrick; Reicher, Martijn; Renfordt, Rainer Arno Ernst; Reolon, Anna Rita; Reshetin, Andrey; Rettig, Felix Vincenz; Revol, Jean-Pierre; Reygers, Klaus Johannes; Riccati, Lodovico; Ricci, Renato Angelo; Richert, Tuva; Richter, Matthias Rudolph; Riedler, Petra; Riegler, Werner; Riggi, Francesco; Rodriguez Cahuantzi, Mario; Rodriguez Manso, Alis; Roed, Ketil; Rohr, David; Rohrich, Dieter; Romita, Rosa; Ronchetti, Federico; Rosnet, Philippe; Rossegger, Stefan; Rossi, Andrea; Roy, Pradip Kumar; Roy, Christelle Sophie; Rubio Montero, Antonio Juan; Rui, Rinaldo; Russo, Riccardo; Ryabinkin, Evgeny; Rybicki, Andrzej; Sadovsky, Sergey; Safarik, Karel; Sahoo, Raghunath; Sahu, Pradip Kumar; Saini, Jogender; Sakaguchi, Hiroaki; Sakai, Shingo; Sakata, Dosatsu; Salgado, Carlos Albert; Salzwedel, Jai; Sambyal, Sanjeev Singh; Samsonov, Vladimir; Sanchez Castro, Xitzel; Sandor, Ladislav; Sandoval, Andres; Sano, Masato; Santagati, Gianluca; Santoro, Romualdo; Sarkamo, Juho Jaako; Scapparone, Eugenio; Scarlassara, Fernando; Scharenberg, Rolf Paul; Schiaua, Claudiu Cornel; Schicker, Rainer Martin; Schmidt, Hans Rudolf; Schmidt, Christian Joachim; Schuchmann, Simone; Schukraft, Jurgen; Schuster, Tim; Schutz, Yves Roland; Schwarz, Kilian Eberhard; Schweda, Kai Oliver; Scioli, Gilda; Scomparin, Enrico; Scott, Rebecca; Scott, Patrick Aaron; Segato, Gianfranco; Selyuzhenkov, Ilya; Senyukov, Serhiy; Seo, Jeewon; Serci, Sergio; Serradilla, Eulogio; Sevcenco, Adrian; Shabetai, Alexandre; Shabratova, Galina; Shahoyan, Ruben; Sharma, Natasha; Sharma, Satish; Sharma, Rohini; Shigaki, Kenta; Shtejer, Katherin; Sibiriak, Yury; Sicking, Eva; Siddhanta, Sabyasachi; Siemiarczuk, Teodor; Silvermyr, David Olle Rickard; Silvestre, Catherine; Simatovic, Goran; Simonetti, Giuseppe; Singaraju, Rama Narayana; Singh, Ranbir; Singha, Subhash; Singhal, Vikas; Sinha, Tinku; Sinha, Bikash; Sitar, Branislav; Sitta, Mario; Skaali, Bernhard; Skjerdal, Kyrre; Smakal, Radek; Smirnov, Nikolai; Snellings, Raimond; Sogaard, Carsten; Soltz, Ron Ariel; Son, Hyungsuk; Song, Jihye; Song, Myunggeun; Soos, Csaba; Soramel, Francesca; Sputowska, Iwona; Spyropoulou-Stassinaki, Martha; Srivastava, Brijesh Kumar; Stachel, Johanna; Stan, Ionel; Stefanek, Grzegorz; Steinpreis, Matthew; 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Usai, Gianluca; Vajzer, Michal; Vala, Martin; Valencia Palomo, Lizardo; Vallero, Sara; Vande Vyvre, Pierre; van Leeuwen, Marco; Vannucci, Luigi; Vargas, Aurora Diozcora; Varma, Raghava; Vasileiou, Maria; Vasiliev, Andrey; Vechernin, Vladimir; Veldhoen, Misha; Venaruzzo, Massimo; Vercellin, Ermanno; Vergara, Sergio; Vernet, Renaud; Verweij, Marta; Vickovic, Linda; Viesti, Giuseppe; Viinikainen, Jussi; Vilakazi, Zabulon; Villalobos Baillie, Orlando; Vinogradov, Yury; Vinogradov, Alexander; Vinogradov, Leonid; Virgili, Tiziano; Viyogi, Yogendra; Vodopianov, Alexander; Voloshin, Kirill; Voloshin, Sergey; Volpe, Giacomo; von Haller, Barthelemy; Vorobyev, Ivan; Vranic, Danilo; Vrlakova, Janka; Vulpescu, Bogdan; Vyushin, Alexey; Wagner, Vladimir; Wagner, Boris; Wan, Renzhuo; Wang, Dong; Wang, Yifei; Wang, Mengliang; Wang, Yaping; Watanabe, Kengo; Weber, Michael; Wessels, Johannes; Westerhoff, Uwe; Wiechula, Jens; Wikne, Jon; Wilde, Martin Rudolf; Wilk, Grzegorz Andrzej; Wilk, Alexander; Williams, Crispin; Windelband, Bernd Stefan; Xaplanteris Karampatsos, Leonidas; Yaldo, Chris G; Yamaguchi, Yorito; Yang, Shiming; Yang, Hongyan; Yasnopolsky, Stanislav; Yi, JunGyu; Yin, Zhongbao; Yoo, In-Kwon; Yoon, Jongik; Yu, Weilin; Yuan, Xianbao; Yushmanov, Igor; Zaccolo, Valentina; Zach, Cenek; Zampolli, Chiara; Zaporozhets, Sergey; Zarochentsev, Andrey; Zavada, Petr; Zaviyalov, Nikolai; Zbroszczyk, Hanna Paulina; Zelnicek, Pierre; Zgura, Sorin Ion; Zhalov, Mikhail; Zhang, Xiaoming; Zhang, Haitao; Zhou, Fengchu; Zhou, You; Zhou, Daicui; Zhu, Jianlin; Zhu, Jianhui; Zhu, Xiangrong; Zhu, Hongsheng; Zichichi, Antonino; Zimmermann, Alice; Zinovjev, Gennady; Zoccarato, Yannick Denis; Zynovyev, Mykhaylo; Zyzak, Maksym

2013-06-25

In high–energy heavy–ion collisions, the correlations between the emitted particles can be used as a probe to gain insight into the charge creation mechanisms. In this article, we report the first results of such studies using the electric charge balance function in the relative pseudorapidity (∆η) and azimuthal angle (∆φ) in Pb–Pb collisions at √sNN = 2.76 TeV with the ALICE detector at the Large Hadron Collider. The width of the balance function decreases with growing centrality (i.e. for more central collisions) in both projections. This centrality dependence is not reproduced by HIJING, while AMPT, a model which incorporates strings and parton rescattering, exhibits qualitative agreement with the measured correlations in ∆φ but fails to describe the correlations in ∆η. A thermal blast wave model incorporating local charge conservation and tuned to describe the pT spectra and v2 measurements reported by ALICE, is used to fit the centrality dependence of the width of the balance function...

Understanding hydrogen sorption in a metal-organic framework with open-metal sites and amide functional groups

KAUST Repository

Pham, Tony T.; Forrest, Katherine A.; Nugent, Patrick S.; Belmabkhout, Youssef; Luebke, Ryan; Eddaoudi, Mohamed; Zaworotko, Michael J.; Space, Brian

2013-01-01

of the copper ions via chemical substitution on the MOF framework can be explained by the presence of the negatively charged oxygen atom of the amide group that causes the interior Cu2+ ion to exhibit a higher positive charge through an inductive effect. Further

Functional renormalization group and Kohn-Sham scheme in density functional theory

Science.gov (United States)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

[Mondini dysplasia without functional impairment in the framework of a CHARGE association].

Science.gov (United States)

Acham, A; Walch, C

2001-07-01

A male child with fully developed CHARGE association was referred to our hospital several times because of choanal atresia and suspected hearing loss in his first two years of life. As far as they are a main symptom malformations of the ear appear frequently in CHARGE association. This report describes that an obvious anatomic dysplasia of the inner ear can have normal function, which is shown by objective measurement. Computed tomography of the petrous bone showed bilateral Mondini malformation of the cochlea combined with bulky deformation of middle ear ossicles. By the age of one year brainstem evoked response audiometry (BERA) was performed. The result demonstrated a hearing loss of 60 dB on the right ear, but no measurable hearing loss on the left ear. This case report proves that a Mondini-type malformation of the cochlea does not need to be combined with hearing loss.

Fabrication of Al2O3 Nano-Structure Functional Film on a Cellulose Insulation Polymer Surface and Its Space Charge Suppression Effect

Directory of Open Access Journals (Sweden)

Jian Hao

2017-10-01

Full Text Available Cellulose insulation polymer (paper/pressboard has been widely used in high voltage direct current (HVDC transformers. One of the most challenging issues in the insulation material used for HVDC equipment is the space charge accumulation. Effective ways to suppress the space charge injection/accumulation in insulation material is currently a popular research topic. In this study, an aluminium oxide functional film was deposited on a cellulose insulation pressboard surface using reactive radio frequency (RF magnetron sputtering. The sputtered thin film was characterized by the scanning electron microscopy/energy dispersive spectrometer (SEM/EDS, X-ray photoelectron spectroscopy (XPS, and X-ray diffraction (XRD. The influence of the deposited functional film on the dielectric properties and the space charge injection/accumulation behaviour was investigated. A preliminary exploration of the space charge suppression effect is discussed. SEM/EDS, XPS, and XRD results show that the nano-structured Al2O3 film with amorphous phase was successfully fabricated onto the fibre surface. The cellulose insulation pressboard surface sputtered by Al2O3 film has lower permittivity, conductivity, and dissipation factor values in the lower frequency (<103 Hz region. The oil-impregnated sputtered pressboard presents an apparent space-charge suppression effect. Compared with the pressboard sputtered with Al2O3 film for 90 min, the pressboard sputtered with Al2O3 film for 60 min had a better space charge suppression effect. Ultra-small Al2O3 particles (<10 nm grew on the surface of the larger nanoparticles. The nano-structured Al2O3 film sputtered on the fibre surface could act as a functional barrier layer for suppression of the charge injection and accumulation. This study offers a new perspective in favour of the application of insulation pressboard with a nano-structured function surface against space charge injection/accumulation in HVDC equipment.

Some consequences of generalised moment inequalities: mass-and charge-response and correlation functions in multicomponent systems

International Nuclear Information System (INIS)

Manolescu, A.; Mezincescu, G.A.

1987-05-01

The best possible constraints of the static response in terms of two particle correlation functions, which follow from their integral representation, are analysed for homogeneous states of multicomponent systems of charged particles.(authors)

The synthesis of desired functional groups on PEI microgel particles for biomedical and environmental applications

Science.gov (United States)

Sahiner, Nurettin; Demirci, Sahin; Sahiner, Mehtap; Al-Lohedan, Hamad

2015-11-01

Polyethyleneimine (PEI) microgels were synthesized by micro emulsion polymerization technique and converted to positively charged forms by chemical treatments with various modifying agents with different functional groups, such as 2-bromoethanol (-OH), 4-bromobutyronitrile (-CN), 2-bromoethylamine hydrobromide (-NH2), and glycidol (-OH). The functionalization of PEI microgels was confirmed by FT-IR, TGA and zeta potential measurements. Furthermore, a second modification of the modified PEI microgels was induced on 4-bromo butyronitrile-modified PEI microgels (PEI-CN) by amidoximation, to generate new functional groups on the modified PEI microgels. The PEI and modified PEI microgels were also tested for their antimicrobial effects against various bacteria such as Bacillus subtilis ATCC 6633, Escherichia coli ATCC 8739 and Staphylococcus aureus ATCC 25323. Moreover, the PEI-based particles were used for removal of organic dyes such as methyl orange (MO) and congo red (CR). The absorption capacity of PEI-based microgels increased with modification from 101.8 mg/g to 218.8 mg/g with 2-bromoethylamine, 216.2 m/g with 1-bromoethanol, and 224.5 mg/g with 4-bromobutyronitrile for MO. The increase in absorption for CR dyes was from 347.3 mg/g to 390.4 mg/g with 1-bromoethanol, 399.6 mg/g with glycidol, and 349.9 mg/g with 4-bromobutyronitrile.

Functionalized TiO2 nanoparticle containing isocyanate groups

International Nuclear Information System (INIS)

Ou, Baoli; Li, Duxin; Liu, Qingquan; Zhou, Zhihua; Liao, Bo

2012-01-01

Functionalized TiO 2 nanoparticle containing isocyanate groups can extend the TiO 2 nanoparticle chemistry, and may promote their many potential applications such as in polymer composites and coatings. This paper describes a facile method to prepare functionalized TiO 2 nanoparticle with highly reactive isocyanate groups on its surface, via the reaction between toluene-2, 4-diisocyanate (TDI) and hydroxyl on TiO 2 nanoparticle surface. The main effect factors on the reaction of TiO 2 with TDI were studied by determining the reaction extent of hydroxyl groups on TiO 2 surface. Fourier-transformed infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA) confirmed that reactive isocyanate groups were covalently attached to the TiO 2 nanoparticle surface. The dispersion of the TDI-functionalized TiO 2 nanoparticle was studied by transmission electron microscopy (TEM). Owing to the TDI molecules covalently bonded on TiO 2 nanoparticle surface, it was established that the TiO 2 nanoparticle can be uniformly dispersed in toluene, thus indicating that this functionalization method can prevent TiO 2 nanoparticle from agglomerating. -- Highlights: ► TiO 2 nanoparticle was functionalized with toluene-2, 4-diisocyanate. ► Functionalized TiO 2 nanoparticle can be uniformly dispersed in xylene. ► Compatibility of TiO 2 nanoparticle and organic solvent is significantly improved. ► TiO 2 containing isocyanate groups can extend the TiO 2 nanoparticle chemistry.

Scale breaking parton fragmentation functions, analytical parametrizations and comparison with charged multiplicities in e+e- annihilation

International Nuclear Information System (INIS)

Perlt, H.

1980-01-01

Scale breaking quark and gluon fragmentation functions obtained by solving numerically Altarelli-Parisi type equations are presented. Analytical parametrizations are given for the fragmentation of u and d quarks into pions. The calculated Q 2 dependent fragmentation functions are compared with experimental data. With these scale breaking fragmentation functions the average charged multiplicity is calculated in e + e - annihilation, which rises with energy more than logarithmically and is in good agreement with experiment. (author)

Invariance group of the Finster metric function

International Nuclear Information System (INIS)

Asanov, G.S.

1985-01-01

An invariance group of the Finsler metric function is introduced and studied that directly generalized the respective concept (a group of Euclidean rolations) of the Rieman geometry. A sequential description of the isotopic invariance of physical fields on the base of the Finsler geometry is possible in terms of this group

Third-order QCD corrections to the charged-current structure function F3

International Nuclear Information System (INIS)

Moch, S.; Vermaseren, J.A.M.; Vogt, A.

2008-12-01

We compute the coefficient function for the charge-averaged W ± -exchange structure function F 3 in deep-inelastic scattering (DIS) to the third order in massless perturbative QCD. Our new three-loop contribution to this quantity forms, at not too small values of the Bjorken variable x, the dominant part of the next-to-next-to-next-to-leading order corrections. It thus facilitates improved determinations of the strong coupling α s and of 1/Q 2 power corrections from scaling violations measured in neutrino-nucleon DIS. The expansion of F 3 in powers of α s is stable at all values of x relevant to measurements at high scales Q 2 . At small x the third-order coefficient function is dominated by diagrams with the colour structure d abc d abc not present at lower orders. At large x the coefficient function for F 3 is identical to that of F 1 up to terms vanishing for x→1. (orig.)

Magnetic susceptibility of functional groups

International Nuclear Information System (INIS)

Herr, T.; Ferraro, M.B.; Contreras, R.H.

1990-01-01

Proceeding with a series of works where new criteria are applied to the the calculation of the contribution of molecular fragments to certain properties, results are presented for a group of 1-X-benzenes and 1-X-naphtalenes for the magnetic susceptibility constant. Both the diamagnetic and paramagnetic parts are taken into account. To reduce the problems associated with the Gauge dependence originated in the approximations made, Gauge independent atomic orbitals (GIAO) orbitals are used in the atomic orbital basis. Results are discussed in terms of functional groups. (Author). 17 refs., 1 fig., 3 tabs

Electrostatic behavior of the charge-regulated bacterial cell surface.

Science.gov (United States)

Hong, Yongsuk; Brown, Derick G

2008-05-06

The electrostatic behavior of the charge-regulated surfaces of Gram-negative Escherichia coli and Gram-positive Bacillus brevis was studied using numerical modeling in conjunction with potentiometric titration and electrophoretic mobility data as a function of solution pH and electrolyte composition. Assuming a polyelectrolytic polymeric bacterial cell surface, these experimental and numerical analyses were used to determine the effective site numbers of cell surface acid-base functional groups and Ca(2+) sorption coefficients. Using effective site concentrations determined from 1:1 electrolyte (NaCl) experimental data, the charge-regulation model was able to replicate the effects of 2:1 electrolyte (CaCl(2)), both alone and as a mixture with NaCl, on the measured zeta potential using a single Ca(2+) surface binding constant for each of the bacterial species. This knowledge is vital for understanding how cells respond to changes in solution pH and electrolyte composition as well as how they interact with other surfaces. The latter is especially important due to the widespread use of the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory in the interpretation of bacterial adhesion. As surface charge and surface potential both vary on a charge-regulated surface, accurate modeling of bacterial interactions with surfaces ultimately requires use of an electrostatic model that accounts for the charge-regulated nature of the cell surface.

Functional groups grafted nonwoven fabrics for blood filtration-The effects of functional groups and wettability on the adhesion of leukocyte and platelet

Energy Technology Data Exchange (ETDEWEB)

Yang Chao [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China); Cao Ye [Institute of Blood Transfusion, Chinese Academy of Medical Sciences and Peking Union Medical College, Chengdu 610081 (China); Sun Kang, E-mail: ksun@sjtu.edu.cn [State Key Lab of Metal Matrix Composites, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China); Liu Jiaxin; Wang Hong [Institute of Blood Transfusion, Chinese Academy of Medical Sciences and Peking Union Medical College, Chengdu 610081 (China)

2011-01-15

In this work, the effects of grafted functional groups and surface wettability on the adhesion of leukocyte and platelet were investigated by the method of blood filtration. The filter materials, poly(butylene terephthalate) nonwoven fabrics bearing different functional groups including hydroxyl (OH), carboxyl (COOH), sulfonic acid group (SO{sub 3}H) and zwitterionic sulfobetaine group ({sup +}N((CH{sub 3}){sub 2})(CH{sub 2}){sub 3}SO{sub 3}{sup Circled-Minus }) with controllable wettability were prepared by UV radiation grafting vinyl monomers with these functional groups. Our results emphasized that both surface functional groups and surface wettability had significant effects on the adhesion of leukocyte and platelet. In the case of filter materials with the same wettability, leukocytes adhering to filter materials decreased in the order: the surface bearing OH only > the surface bearing both OH and COOH > the surface bearing sulfobetaine group > the surface bearing SO{sub 3}H, while platelets adhering to filter materials decreased as the following order: the surface bearing SO{sub 3}H > the surface bearing both OH and COOH > the surface bearing OH only > the surface bearing sulfobetaine group. As the wettability of filter materials increased, both leukocyte and platelet adhesion to filter materials declined, except that leukocyte adhesion to the surface bearing OH only remained unchanged.

A conceptual basis to encode and detect organic functional groups in XML.

Science.gov (United States)

Sankar, Punnaivanam; Krief, Alain; Vijayasarathi, Durairaj

2013-06-01

A conceptual basis to define and detect organic functional groups is developed. The basic model of a functional group is termed as a primary functional group and is characterized by a group center composed of one or more group center atoms bonded to terminal atoms and skeletal carbon atoms. The generic group center patterns are identified from the structures of known functional groups. Accordingly, a chemical ontology 'Font' is developed to organize the existing functional groups as well as the new ones to be defined by the chemists. The basic model is extended to accommodate various combinations of primary functional groups as functional group assemblies. A concept of skeletal group is proposed to define the characteristic groups composed of only carbon atoms to be regarded as equivalent to functional groups. The combination of primary functional groups with skeletal groups is categorized as skeletal group assembly. In order to make the model suitable for reaction modeling purpose, a Graphical User Interface (GUI) is developed to define the functional groups and to encode in XML format appropriate to detect them in chemical structures. The system is capable of detecting multiple instances of primary functional groups as well as the overlapping poly-functional groups as the respective assemblies. Copyright © 2013 Elsevier Inc. All rights reserved.

Interactions Between Charged Macroions Mediated by Molecules with Rod-like Charged Structures

Directory of Open Access Journals (Sweden)

Bohinc, K.

2014-03-01

Full Text Available A short review of recent theoretical advances in studies of the interaction between highly charged systems embedded in a solution of rod-like molecules is presented. The system is theoretically described by the functional density theory, where the correlations within the rod-like molecules are accounted for. We show that for sufficiently long molecules and large surface charge densities, an attractive force between like-charged surfaces arises due to the spatially distributed charges within the molecules. The added salt has an influence on the condition for the attractive force between like-charged surfaces. The theoretical results are compared with Monte Carlo simulations. Many phenomena motivate the study of the interaction between like-charged surfaces (DNA condensation, virus aggregation, yeast flocculation, cohesion of cement paste.

CHARGE-2/C, Flux and Dose Behind Shield from Electron, Proton, Heavy Particle Irradiation

International Nuclear Information System (INIS)

Ucker, W.R.; Lilley, J.R.

1994-01-01

1 - Description of problem or function: The CHARGE code computes flux spectra, dose and other response rates behind a multilayered spherical or infinite planar shield exposed to isotopic fluxes of electrons, protons and heavy charged particles. The doses, or other responses, to electron, primary proton, heavy particle, electron Bremsstrahlung, secondary proton, and secondary neutron radiations are calculated as a function of penetration into the shield; the materials of each layer may be mixtures of elements contained in the accompanying data library, or supplied by the user. The calculation may optionally be halted before the entire shield is traversed by specifying a minimum total dose rate; the computation stops when the dose drops below this value. The ambient electron, proton and heavy particle spectra may be specified in tabular or functional form. These incident charged particle spectra are divided into energy bands or groups, the number or spacing of which are controlled by input data. The variation of the group boundary energies and group spectra as a function of shield penetration uniquely determines charged particle dose rates and secondary particle production rates. The charged particle shielding calculation is essentially the integration of the range- energy equation which expresses the variation of particle energy wit distance travelled. 2 - Method of solution: The 'straight-ahead' approximation is used throughout, that is the changes in particle direction of motion due to elastic scattering are ignored. This approximation is corrected, in the case of electrons, by applying transmission factors obtained from Monte Carlo calculations. Inelastic scattering between protons and the shielding material is assumed to produce two classes of secondaries 1) Cascade protons and neutrons, emitted in the same direction as the primaries 2) Evaporation neutrons, emitted isotropically. The transmission of secondary protons is analyzed in exactly the same way as the

A precise determination of the nucleon structure functions in charged-current interactions on an iron target

International Nuclear Information System (INIS)

Vallage, B.

1987-01-01

570 000 neutrino-iron and 370 000 antineutrino-iron charged-current events were obtained from the Wide Band Beam exposure of the CDHS detector at CERN in 1983, at energies ranging from 20 to 400 GeV. These large statistics allowed a precise measurement of the charged-current differential cross-sections and a detailed study of systematic effects. The nucleon structure functions have been determined in the framework of the quark-parton model, in the kinematic range: 0.015 2 2 /c 2 . The longitudinal structure function F L (x) is in good agreement with the QCD predicted shape. Deviations from scale invariance are clearly seen from the functions F 2 and xF 3 . The Q 2 evolution of the valence quark distribution has been compared with the QCD prediction in order to measure the scale parameter Λ. A good agreement is obtained only if the low Q 2 points are removed from the comparison. Our experiment favours a value of Λ between 50 and 250 MeV [fr

The Evolution of the Personnel Function in Capital Group (Case of Zywiec Group

Directory of Open Access Journals (Sweden)

Anna Borkowska

2008-04-01

Full Text Available This article constitutes a detailed case study on the evolution on the personnel function in Zywiec Group that followed from the restructuring of the member breweries of the capital group. It covers the process of integration of the Group and changes to the human resources management system. It also contains theoretical reflections upon the role of HR specialists in the process of the integration of the companies. The organization of the personnel function has been presented here against a period spanning 3 years of G activity (wider range of HR responsibility, increase in the number of specialists employed in HR, lower age, higher level of education.

Subgroups of class groups of algebraic quadratic function fields

International Nuclear Information System (INIS)

Wang Kunpeng; Zhang Xianke

2001-09-01

Ideal class groups H(K) of algebraic quadratic function fields K are studied, by using mainly the theory of continued fractions of algebraic functions. Properties of such continued fractions are discussed first. Then a necessary and sufficient condition is given for the class group H(K) to contain a cyclic subgroup of any order n, this criterion condition holds true for both real and imaginary fields K. Furthermore, several series of function fields K, including real, inertia imaginary, as well as ramified imaginary quadratic function fields, are given, and their class groups H(K) are proved to contain cyclic subgroups of order n. (author)

Separation of effects of oxide-trapped charge and interface-trapped charge on mobility in irradiated power MOSFETs

International Nuclear Information System (INIS)

Zupac, D.; Galloway, K.F.; Khosropour, P.; Anderson, S.R.; Schrimpf, R.D.

1993-01-01

An effective approach to separating the effects of oxide-trapped charge and interface-trapped charge on mobility degradation in irradiated MOSFETs is demonstrated. It is based on analyzing mobility data sets which have different functional relationships between the radiation-induced-oxide-trapped charge and interface-trapped charge. Separation of effects of oxide-trapped charge and interface-trapped charge is possible only if these two trapped charge components are not linearly dependent. A significant contribution of oxide-trapped charge to mobility degradation is demonstrated and quantified

Plant species and functional group combinations affect green roof ecosystem functions.

Science.gov (United States)

Lundholm, Jeremy; Macivor, J Scott; Macdougall, Zachary; Ranalli, Melissa

2010-03-12

Green roofs perform ecosystem services such as summer roof temperature reduction and stormwater capture that directly contribute to lower building energy use and potential economic savings. These services are in turn related to ecosystem functions performed by the vegetation layer such as radiation reflection and transpiration, but little work has examined the role of plant species composition and diversity in improving these functions. We used a replicated modular extensive (shallow growing- medium) green roof system planted with monocultures or mixtures containing one, three or five life-forms, to quantify two ecosystem services: summer roof cooling and water capture. We also measured the related ecosystem properties/processes of albedo, evapotranspiration, and the mean and temporal variability of aboveground biomass over four months. Mixtures containing three or five life-form groups, simultaneously optimized several green roof ecosystem functions, outperforming monocultures and single life-form groups, but there was much variation in performance depending on which life-forms were present in the three life-form mixtures. Some mixtures outperformed the best monocultures for water capture, evapotranspiration, and an index combining both water capture and temperature reductions. Combinations of tall forbs, grasses and succulents simultaneously optimized a range of ecosystem performance measures, thus the main benefit of including all three groups was not to maximize any single process but to perform a variety of functions well. Ecosystem services from green roofs can be improved by planting certain life-form groups in combination, directly contributing to climate change mitigation and adaptation strategies. The strong performance by certain mixtures of life-forms, especially tall forbs, grasses and succulents, warrants further investigation into niche complementarity or facilitation as mechanisms governing biodiversity-ecosystem functioning relationships in green

Na-Ion Intercalation and Charge Storage Mechanism in 2D Vanadium Carbide

Energy Technology Data Exchange (ETDEWEB)

Bak, Seong-Min [Chemistry Division, Brookhaven National Laboratory, Upton NY 11973 USA; Qiao, Ruimin [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Yang, Wanli [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Lee, Sungsik [X-Ray Science Division, Argonne National Laboratory, Argonne IL 60439 USA; Yu, Xiqian [Institute of Physics, Chinese Academy of Science, Beijing 100190 China; Anasori, Babak [Department of Material Science and Engineering, A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia PA 19104 USA; Lee, Hungsui [Chemistry Division, Brookhaven National Laboratory, Upton NY 11973 USA; Gogotsi, Yury [Department of Material Science and Engineering, A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia PA 19104 USA; Yang, Xiao-Qing [Chemistry Division, Brookhaven National Laboratory, Upton NY 11973 USA

2017-07-14

Two-dimensional vanadium carbide MXene containing surface functional groups (denoted as V2CTx, where Tx are surface functional groups) was synthesized and studied as anode material for Na-ion batteries. V2CTx anode exhibits reversible charge storage with good cycling stability and high rate capability through electrochemical test. The charge storage mechanism of V2CTx material during Na+ intercalation/deintercalation and the redox reaction of vanadium were studied using a combination of synchrotron based X-ray diffraction (XRD), hard X-ray absorption near edge spectroscopy (XANES) and soft X-ray absorption spectroscopy (sXAS). Experimental evidence of a major contribution of redox reaction of vanadium to the charge storage and the reversible capacity of V2CTx during sodiation/desodiation process have been provided through V K-edge XANES and V L2,3-edge sXAS results. A correlation between the CO32- content and Na+ intercalation/deintercalation states in the V2CTx electrode observed from C and O K-edge in sXAS results imply that some additional charge storage reactions may take place between the Na+-intercalated V2CTx and the carbonate based non-aqueous electrolyte. The results of this study will provide valuable information for the further studies on V2CTx as anode material for Na-ion batteries and capacitors.

Confinement effect of protonation/deprotonation of carboxylic group modified in nanochannel

International Nuclear Information System (INIS)

Gao, Hong-Li; Zhang, Hui; Li, Cheng-Yong; Xia, Xing-Hua

2013-01-01

Protonation and deprotonation processes are the key step of acid–base reaction and occur in many biological processes. Study on the deprotonation process of molecules and/or functional groups in confined conditions would help us understand the acid–base theory and confinement effect of biomolecules. In this paper, we use a recently established approach to the study of protonation and deprotonation processes of functional groups in porous anodic alumina array nanochannels by measuring the flux of electrochemical active probes (ferricyanide ions) using an Au film electrochemical detector sputtered at the end of nanochannels. The protonation and deprotonation processes of surface functional groups in nanochannels will change the surface charges and in turn modulate the transportation of charged electroactive probes through nanochannels. The titration curve for the deprotonation of carboxylic groups in nanochannel confined conditions is obtained by measuring the current signal of ferricyanide probe flowing through an carboxylic-anchored PAA nanochannels array at different solution pH. Results show that the deprotonation of carboxylic group in nanochannel occurs in one step with a pK 1/2 = 6.2. The present method provides an effective tool to study the deprotonation processes of various functional groups and biomolecules under confined conditions

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

International Nuclear Information System (INIS)

Vivas-Reyes, R.; Aria, A.

2008-01-01

Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetra coordinated Sn compounds of the CH 3 SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental 119 Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH 3 , H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-3 1 1 + + G basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms. (author)

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

Energy Technology Data Exchange (ETDEWEB)

Vivas-Reyes, R.; Aria, A. [Universidad de Cartagena, Cartagena (Colombia). Facultad de Ciencias Naturales y Exactas. Grupo de Quimica Cuantica y Computacional]. E-mail: rvivasr@unicartagena.edu.co

2008-07-01

Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetra coordinated Sn compounds of the CH{sub 3}SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental {sup 119}Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH{sub 3}, H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-3 1 1 + + G basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms. (author)

Effect of the surface charge discretization on electric double layers: a Monte Carlo simulation study.

Science.gov (United States)

Madurga, Sergio; Martín-Molina, Alberto; Vilaseca, Eudald; Mas, Francesc; Quesada-Pérez, Manuel

2007-06-21

The structure of the electric double layer in contact with discrete and continuously charged planar surfaces is studied within the framework of the primitive model through Monte Carlo simulations. Three different discretization models are considered together with the case of uniform distribution. The effect of discreteness is analyzed in terms of charge density profiles. For point surface groups, a complete equivalence with the situation of uniformly distributed charge is found if profiles are exclusively analyzed as a function of the distance to the charged surface. However, some differences are observed moving parallel to the surface. Significant discrepancies with approaches that do not account for discreteness are reported if charge sites of finite size placed on the surface are considered.

The AdS3 central charge in string theory

International Nuclear Information System (INIS)

Troost, Jan

2011-01-01

We evaluate the vacuum expectation value of the central charge operator in string theory in an AdS 3 vacuum. Our calculation provides a rare non-zero one-point function on a spherical worldsheet. The evaluation involves the regularization both of a worldsheet ultraviolet divergence (associated to the infinite volume of the conformal Killing group), and a space-time infrared divergence (corresponding to the infinite volume of space-time). The two divergences conspire to give a finite result, which is the classical general relativity value for the central charge, corrected in bosonic string theory by an infinite series of tree level higher derivative terms.

Effects of image charges, interfacial charge discreteness, and surface roughness on the zeta potential of spherical electric double layers.

Science.gov (United States)

Gan, Zecheng; Xing, Xiangjun; Xu, Zhenli

2012-07-21

We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layer structures in electrolyte solutions with divalent counterions in the setting of the primitive model. By using Monte Carlo simulations and the image charge method, the zeta potential profile and the integrated charge distribution function are computed for varying surface charge strengths and salt concentrations. Systematic comparisons were carried out between three distinct models for interfacial charges: (1) SURF1 with uniform surface charges, (2) SURF2 with discrete point charges on the interface, and (3) SURF3 with discrete interfacial charges and finite excluded volume. By comparing the integrated charge distribution function and the zeta potential profile, we argue that the potential at the distance of one ion diameter from the macroion surface is a suitable location to define the zeta potential. In SURF2 model, we find that image charge effects strongly enhance charge inversion for monovalent interfacial charges, and strongly suppress charge inversion for multivalent interfacial charges. For SURF3, the image charge effect becomes much smaller. Finally, with image charges in action, we find that excluded volumes (in SURF3) suppress charge inversion for monovalent interfacial charges and enhance charge inversion for multivalent interfacial charges. Overall, our results demonstrate that all these aspects, i.e., image charges, interfacial charge discreteness, their excluding volumes, have significant impacts on zeta potentials of electric double layers.

Charged-current inclusive neutrino cross sections: superscaling extension to the pion production and realistic spectral function for quasielastic region

International Nuclear Information System (INIS)

Ivanov, A.N.; Antonov, M.V.; Barbaro, J.A.; Caballero, G.A.; Megias, G.D.; González-Jiménez, R.; Giusti, C.; Meucci, A.; Moya de Guerra, E.; Udías, J.M.

2015-01-01

Superscaling approximation (SuSA) predictions to neutrino-induced charged-current pion production in the Δ-resonance region are explored under MiniBooNE experimental conditions. The results obtained within SuSA for the flux-averaged double-differential cross sections of the pion production for the ν_μ+CH_2 reaction as a function of the muon kinetic energy and of the scattering angle, the cross sections averaged over the angle, the total cross section for the pion production are compared with the corresponding MiniBooNE experimental data. The SuSA charged-current π"+ predictions are in good agreement with data on neutrino flux average cross-sections. The SuSA extension to the pion production region and the realistic spectral function S(p;ε) for quasielastic scattering are used for predictions of charged current inclusive neutrino-nucleus cross sections. The results are compared with the inclusive neutrino-nucleus data from the T2K experiment. (author)

Charge stabilization by reaction center protein immobilized to carbon nanotubes functionalized by amine groups and poly(3-thiophene acetic acid) conducting polymer

Energy Technology Data Exchange (ETDEWEB)

Szabo, T.; Magyar, M.; Nagy, L. [Department of Medical Physics and Informatics, University of Szeged, H-6720 Szeged (Hungary); Nemeth, Z.; Hernadi, K. [Department of Applied and Environmental Chemistry, University of Szeged, H-6720 Szeged (Hungary); Endrodi, B.; Bencsik, G.; Visy, Cs. [Department of Physical Chemistry and Materials Science, University of Szeged, H-6720 Szeged (Hungary); Horvath, E.; Magrez, A.; Forro, L. [Institute of Physics of Complex Matter, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland)

2012-12-15

A large number of studies have indicated recently that photosynthetic reaction center proteins (RC) bind successfully to nanostructures and their functional activity is largely retained. The major goal of current research is to find the most efficient systems and conditions for the photoelectric energy conversion and for the stability of this bio-nanocomposite. In our studies, we immobilized the RC protein on multiwalled carbon nanotubes (MWNT) through specific chemical binding to amine functional groups and through conducting polymer (poly(3-thiophene acetic acid), PTAA). Both structural (TEM, AFM) and functional (absorption change and conductivity) measurements has shown that RCs could be bound effectively to functionalized CNTs. The kinetics of the light induced absorption change indicated that RCs were still active in the composite and there was an interaction between the protein cofactors and the CNTs. The light generated photocurrent was measured in an electrochemical cell with transparent CNT electrode designed specially for this experiment. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Monopole charges in unified gauge theories

CERN Document Server

Chan Hong Mo

1981-01-01

Monopole charges, being global quantities, depend on the gauge group of a theory, which in turn is determined by the representations of all its fields. For example, chromodynamics in its present form when combined with electrodynamics has as its gauge group not SU(3)*U(1) but a 'smaller' group U(3). The specification of monopole charges for a theory can thus be quite intricate. The authors report the result of an investigation in several current gauge theories. Of particular interest is the possible existence in some theories of monopoles carrying multiplicative charges. As a by-product, some earlier assertions seem to be incorrect, are clarified. (16 refs).

Enhancing the efficiency of lithium intercalation in carbon nanotube bundles using surface functional groups.

Science.gov (United States)

Xiao, Shiyan; Zhu, Hong; Wang, Lei; Chen, Liping; Liang, Haojun

2014-08-14

The effect of surface functionalization on the ability and kinetics of lithium intercalation in carbon nanotube (CNT) bundles has been studied by comparing the dynamical behaviors of lithium (Li) ions in pristine and -NH2 functionalized CNTs via ab initio molecular dynamics simulations. It was observed that lithium intercalation has been achieved quickly for both the pristine and surface functionalized CNT bundle. Our calculations demonstrated for the first time that CNT functionalization improved the efficiency of lithium intercalation significantly at both low and high Li ion density. Moreover, we found that keeping the nanotubes apart with an appropriate distance and charging the battery at a rational rate were beneficial to achieve a high rate of lithium intercalation. Besides, the calculated adsorption energy curves indicated that the potential wells in the system of -NH2 functionalized CNT were deeper than that of the pristine CNT bundle by 0.74 eV, and a third energy minimum with a value of 2.64 eV existed at the midpoint of the central axis of the nanotube. Thus, it would be more difficult to remove Li ions from the nanotube interior after surface functionalization. The barrier for lithium diffusion in the interior of the nanotube is greatly decreased because of the surface functional groups. Based on these results, we would suggest to "damage" the nanotube by introducing defects at its sidewall in order to improve not only the capacity of surface functionalized CNTs but also the efficiency of lithium intercalation and deintercalation processes. Our results presented here are helpful in understanding the mechanism of lithium intercalation into nanotube bundles, which may potentially be applied in the development of CNT based electrodes.

Multiplicity distributions of charged hadrons in νp and anti νp charged current interactions

International Nuclear Information System (INIS)

Jones, G.T.; Jones, R.W.L.; Kennedy, B.W.; Morrison, D.R.O.; Mobayyen, M.M.; Wainstein, S.; Borner, H.P.; Myatt, G.; Radojicic, D.; Burke, S.; Aderholz, M.; Hantke, D.; Katz, U.F.; Kern, J.; Schmitz, N.; Wittek, W.

1991-10-01

Using data on νp and anti νp charged current interactions from a bubble chamber experiment with BEBC at CERN, the multiplicity distributions of charged hadrons are investigated. The analysis is based on ∝ 20 000 events with incident ν and ∝ 10 000 events with incident anti ν. The invariant mass W of the total hadronic system ranges from 3 GeV to ∝ 14 GeV. The experimental multiplicity distributions are fitted by the binomial function (for different intervals of W and in different intervals of the rapidity y), by the Levy function and the lognormal function. All three parametrizations give acceptable values for χ 2 /NDF. For fixed W, forward and backward multiplicities are found to be uncorrelated. The normalized moments of the charged multiplicity distributions are measured as a function of W. They show a violation of KNO scaling. (orig.)

Multiplicity distributions of charged hadrons in νp and anti νp charged current interactions

International Nuclear Information System (INIS)

Jones, G.T.; Jones, R.W.L.; Kennedy, B.W.; Morrison, D.R.O.; Mobayyen, M.M.; Wainstein, S.; Aderholz, M.; Hantke, D.; Katz, U.F.; Kern, J.; Schmitz, N.; Wittek, W.; Borner, H.P.; Myatt, G.; Radojicic, D.; Burke, S.

1992-01-01

Using data on νp and anti νp charged current interactions from a bubble chamber experiment with BEBC at CERN, the multiplicity distributions of charged hadrons are investigated. The analysis is based on ∝20 000 events with incident ν and ∝10 000 events with incident anti ν. The invariant mass W of the total hadronic system ranges from 3 GeV to ∝14 GeV. The experimental multiplicity distributions are fitted by the binomial function (for different intervals of W and in different intervals of the rapidity y), by the Levy function and the lognormal function. All three parametrizations give acceptable values for χ 2 /NDF. For fixed W, forward and backward multiplicities are found to be uncorrelated. The normalized moments of the charged multiplicity distributions are measured as a function of W. They show a violation of KNO scaling. (orig.)

Insights into the importance of oxygen functional groups in carbon reactions with oxygen containing gases

International Nuclear Information System (INIS)

John Zhu, Max Lu

2005-01-01

The role of pore structure of carbon in carbon-related adsorptions and reactions has been extensively investigated. However the studies on the role of surface chemistry of carbon are limited. In this paper, we present the importance of oxygen functional groups in carbon reactions with oxygen-containing gases. It is found that there is a good correlation between the electronic structures and reactivities of carbon edge sites. Zigzag sites are more active in oxygen adsorption because of the unpaired electrons and armchair sites are less active in oxygen adsorption due to the triple character. However, the desorption of semi-quinone oxygen from zigzag sites needs a bond energy ca. 30% higher than that of o-quinone oxygen from armchair edge sites. CO 2 and H 2 O adsorb on carbon surface much less favorably than O 2 . H 2 O is first physically adsorbed on the virgin graphite surface followed by chemisorption through oxygen atom approaching the carbon edge site and the movements of two hydrogen atoms to produce H 2 . The adsorption mechanism of H 2 O is different from that for CO 2 , but the final result is quite similar, i.e. producing only semi-quinone oxygen. Based upon the above studies, a new generalized mechanism, as shown in Fig. 1, is developed and can account for all the important kinetic phenomena of carbon-gas reactions. The key point is that in CO 2 /H 2 O-carbon reaction only semi-quinone formed; while, in O 2 -carbon reaction, semi-quinone, o-quinone (at lower pressure), and off-plane epoxy oxygen (at relatively higher pressure) can be formed. This is the main reason for the different reaction kinetics of O 2 -carbon reaction and CO 2 /H 2 O-carbon reactions as observed experimentally. The oxygen functional groups of carbon can be characterized by XPS, PZC (point of zero charge), IEP (isoelectric point) and TPD (temperature-programmed desorption), which were used in our previous studies. We treated the carbon surface with different acids, finding that HNO 3

Charged particle layers in the Debye limit.

Science.gov (United States)

Golden, Kenneth I; Kalman, Gabor J; Kyrkos, Stamatios

2002-09-01

We develop an equivalent of the Debye-Hückel weakly coupled equilibrium theory for layered classical charged particle systems composed of one single charged species. We consider the two most important configurations, the charged particle bilayer and the infinite superlattice. The approach is based on the link provided by the classical fluctuation-dissipation theorem between the random-phase approximation response functions and the Debye equilibrium pair correlation function. Layer-layer pair correlation functions, screened and polarization potentials, static structure functions, and static response functions are calculated. The importance of the perfect screening and compressibility sum rules in determining the overall behavior of the system, especially in the r--> infinity limit, is emphasized. The similarities and differences between the quasi-two-dimensional bilayer and the quasi-three-dimensional superlattice are highlighted. An unexpected behavior that emerges from the analysis is that the screened potential, the correlations, and the screening charges carried by the individual layers exhibit a marked nonmonotonic dependence on the layer separation.

Charged particle layers in the Debye limit

International Nuclear Information System (INIS)

Golden, Kenneth I.; Kalman, Gabor J.; Kyrkos, Stamatios

2002-01-01

We develop an equivalent of the Debye-Hueckel weakly coupled equilibrium theory for layered classical charged particle systems composed of one single charged species. We consider the two most important configurations, the charged particle bilayer and the infinite superlattice. The approach is based on the link provided by the classical fluctuation-dissipation theorem between the random-phase approximation response functions and the Debye equilibrium pair correlation function. Layer-layer pair correlation functions, screened and polarization potentials, static structure functions, and static response functions are calculated. The importance of the perfect screening and compressibility sum rules in determining the overall behavior of the system, especially in the r→∞ limit, is emphasized. The similarities and differences between the quasi-two-dimensional bilayer and the quasi-three-dimensional superlattice are highlighted. An unexpected behavior that emerges from the analysis is that the screened potential, the correlations, and the screening charges carried by the individual layers exhibit a marked nonmonotonic dependence on the layer separation

Exploratory study of nuclear reaction data utility framework of Japan charged particle reaction data group (JCPRG)

International Nuclear Information System (INIS)

Masui, Hiroshi; Ohnishi, Akira; Kato, Kiyoshi; Ohbayasi, Yosihide; Aoyama, Shigeyoshi; Chiba, Masaki

2002-01-01

Compilation, evaluation and dissemination are essential pieces of work for the nuclear data activities. We, Japan charged particle data group, have researched the utility framework for the nuclear reaction data on the basis of recent progress of computer and network technologies. These technologies will be not only for the data dissemination but for the compilation and evaluation assistance among the many corresponding researchers of all over the world. In this paper, current progress of our research and development is shown. (author)

Effect of polysaccharide capsule of the microalgae Staurastrum iversenii var. americanum on diffusion of charged and uncharged molecules, using EPR technique

International Nuclear Information System (INIS)

Freire-Nordi, Cristina S.; Nascimento, Otaciro R.; Vieira, Armando A.H.; Nakaie, Clovis R.

2006-01-01

The existence of a mucilaginous envelope, sheath or capsule is usual in many desmids, but few data concerning its function are available. Previous studies of the transport function and permeation of molecules through the algae capsules were done using the algae Spondylosium panduriforme and Nephrocytium lunatum, the Electron Paramagnetic Resonance (EPR) technique, and different spin labels. The results suggested that the capsule functions as a selective diffusion medium. In the present work charged and uncharged molecules (spin labels group A) and Staurastrum iversenii var. americanum (Desmids),whose alga presents a great mucilaginous capsule, were used. Charged nitroxide molecules similar to amino acids (spin labels group B) were also used allowing a better understanding of the electrostatic effect in the permeation process across the capsule. The role of the cell capsule in the solute diffusion was evaluated by determining the capsulated and decapsulated cell permeation times. The permeation times for all spin labels tested in the cells lacking capsules were always shorter than those containing this physical barrier. The decay times of spin labels group A observed for S. iversenii were compared to other studied algae. The results regarding the diffusion of charged spin labels group B suggested that the interaction of cell capsule occurs more strongly with negatively charged molecules than with positively charged ones. The results obtained in this work with spin labels group A confirm that the capsule is an essential structure for the cell, and that due to the polar interactions with the spin labels, it plays an important role in the selection of small molecules. Several parameters, mainly those of electrostatic nature, seem to control the permeation across the algal capsules of spin labels group B, showing that structures which are similar to amino acids could diffuse across the interior of the algal cell. (author)

Renormalization-scheme-invariant QCD and QED: The method of effective charges

International Nuclear Information System (INIS)

Grunberg, G.

1984-01-01

We review, extend, and give some further applications of a method recently suggested to solve the renormalization-scheme-dependence problem in perturbative field theories. The use of a coupling constant as a universal expansion parameter is abandoned. Instead, to each physical quantity depending on a single scale variable is associated an effective charge, whose corresponding Stueckelberg--Peterman--Gell-Mann--Low function is identified as the proper object on which perturbation theory applies. Integration of the corresponding renormalization-group equations yields renormalization-scheme-invariant results free of any ambiguity related to the definition of the kinematical variable, or that of the scale parameter Λ, even though the theory is not solved to all orders. As a by-product, a renormalization-group improvement of the usual series is achieved. Extension of these methods to operators leads to the introduction of renormalization-group-invariant Green's function and Wilson coefficients, directly related to effective charges. The case of nonzero fermion masses is discussed, both for fixed masses and running masses in mass-independent renormalization schemes. The importance of the scale-invariant mass m is emphasized. Applications are given to deep-inelastic phenomena, where the use of renormalization-group-invariant coefficient functions allows to perform the factorization without having to introduce a factorization scale. The Sudakov form factor of the electron in QED is discussed as an example of an extension of the method to problems involving several momentum scales

Group functioning of a collaborative family research team.

Science.gov (United States)

Johnson, S K; Halm, M A; Titler, M G; Craft, M; Kleiber, C; Montgomery, L A; Nicholson, A; Buckwalter, K; Cram, E

1993-07-01

Collaborative research teams are an attractive means of conducting nursing research in the clinical setting because of the many opportunities that collaboration can supply. These opportunities include a chance to: (1) network with other nurses who have similar interests, (2) share knowledge and expertise for designing clinical studies that directly affect daily practice, (3) develop instruments, (4) write grant proposals, (5) collect and analyze data, and (6) prepare manuscripts for publication. The effectiveness of research teams, however, is strongly influenced by group functioning. This article describes the functioning of a collaborative family interventions research team of nursing faculty members and CNSs at a large Midwestern university setting. The formation of the group and membership characteristics are described, along with strategies used to identify the research focus and individual and group goals. Aspects related to the influence of the group on members and the internal operations of the group are also addressed. Future strategies to be explored will focus on the size of the group and joint authorship issues. The authors also set forth a number of recommendations for development of collaborative research groups.

Calculating the knowledge-based similarity of functional groups using crystallographic data

Science.gov (United States)

Watson, Paul; Willett, Peter; Gillet, Valerie J.; Verdonk, Marcel L.

2001-09-01

A knowledge-based method for calculating the similarity of functional groups is described and validated. The method is based on experimental information derived from small molecule crystal structures. These data are used in the form of scatterplots that show the likelihood of a non-bonded interaction being formed between functional group A (the `central group') and functional group B (the `contact group' or `probe'). The scatterplots are converted into three-dimensional maps that show the propensity of the probe at different positions around the central group. Here we describe how to calculate the similarity of a pair of central groups based on these maps. The similarity method is validated using bioisosteric functional group pairs identified in the Bioster database and Relibase. The Bioster database is a critical compilation of thousands of bioisosteric molecule pairs, including drugs, enzyme inhibitors and agrochemicals. Relibase is an object-oriented database containing structural data about protein-ligand interactions. The distributions of the similarities of the bioisosteric functional group pairs are compared with similarities for all the possible pairs in IsoStar, and are found to be significantly different. Enrichment factors are also calculated showing the similarity method is statistically significantly better than random in predicting bioisosteric functional group pairs.

Quantum and classical dissipation of charged particles

Energy Technology Data Exchange (ETDEWEB)

Ibarra-Sierra, V.G. [Departamento de Física, Universidad Autónoma Metropolitana at Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F. (Mexico); Anzaldo-Meneses, A.; Cardoso, J.L.; Hernández-Saldaña, H. [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana at Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico); Kunold, A., E-mail: akb@correo.azc.uam.mx [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana at Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico); Roa-Neri, J.A.E. [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana at Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico)

2013-08-15

A Hamiltonian approach is presented to study the two dimensional motion of damped electric charges in time dependent electromagnetic fields. The classical and the corresponding quantum mechanical problems are solved for particular cases using canonical transformations applied to Hamiltonians for a particle with variable mass. Green’s function is constructed and, from it, the motion of a Gaussian wave packet is studied in detail. -- Highlights: •Hamiltonian of a damped charged particle in time dependent electromagnetic fields. •Exact Green’s function of a charged particle in time dependent electromagnetic fields. •Time evolution of a Gaussian wave packet of a damped charged particle. •Classical and quantum dynamics of a damped electric charge.

Quantum and classical dissipation of charged particles

International Nuclear Information System (INIS)

Ibarra-Sierra, V.G.; Anzaldo-Meneses, A.; Cardoso, J.L.; Hernández-Saldaña, H.; Kunold, A.; Roa-Neri, J.A.E.

2013-01-01

A Hamiltonian approach is presented to study the two dimensional motion of damped electric charges in time dependent electromagnetic fields. The classical and the corresponding quantum mechanical problems are solved for particular cases using canonical transformations applied to Hamiltonians for a particle with variable mass. Green’s function is constructed and, from it, the motion of a Gaussian wave packet is studied in detail. -- Highlights: •Hamiltonian of a damped charged particle in time dependent electromagnetic fields. •Exact Green’s function of a charged particle in time dependent electromagnetic fields. •Time evolution of a Gaussian wave packet of a damped charged particle. •Classical and quantum dynamics of a damped electric charge

Electronic structure and partial charge distribution of Doxorubicin in different molecular environments.

Science.gov (United States)

Poudel, Lokendra; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Podgornik, Rudolf; Steinmetz, Nicole F; Ching, Wai-Yim

2015-05-18

The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments-isolated, solvated, and intercalated in a DNA complex-are studied by first-principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure as well as on the partial charge distribution. Significant improvement in estimating the DOX-DNA interaction energy is achieved. The results are further elucidated by resolving the total density of states and surface charge density into different functional groups. It is concluded that the presence of the solvent and the details of the interaction geometry matter greatly in determining the stability of DOX complexation. Ab initio calculations on realistic models are an important step toward a more accurate description of the long-range interactions in biomolecular systems. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field

Science.gov (United States)

Zhang, Ruili; Wang, Yulei; He, Yang; Xiao, Jianyuan; Liu, Jian; Qin, Hong; Tang, Yifa

2018-02-01

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.

Aspects of the functional renormalisation group

International Nuclear Information System (INIS)

Pawlowski, Jan M.

2007-01-01

We discuss structural aspects of the functional renormalisation group. Flows for a general class of correlation functions are derived, and it is shown how symmetry relations of the underlying theory are lifted to the regularised theory. A simple equation for the flow of these relations is provided. The setting includes general flows in the presence of composite operators and their relation to standard flows, an important example being NPI quantities. We discuss optimisation and derive a functional optimisation criterion. Applications deal with the interrelation between functional flows and the quantum equations of motion, general Dyson-Schwinger equations. We discuss the combined use of these functional equations as well as outlining the construction of practical renormalisation schemes, also valid in the presence of composite operators. Furthermore, the formalism is used to derive various representations of modified symmetry relations in gauge theories, as well as to discuss gauge-invariant flows. We close with the construction and analysis of truncation schemes in view of practical optimisation

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization.

Science.gov (United States)

Reddy, Th Dhileep N; Mallik, Bhabani S

2017-04-19

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations. The structural features of these ILs were characterised by calculating the site-site radial distribution functions, g(r), spatial distribution functions and structure factors. The structural properties demonstrate that ILs show greater interaction between cations and anions when alkyl chain length increases on the cation or anion. In all ILs, spatial distribution functions show that the anion is close to the acidic hydrogen atoms of the ammonium cation. We determined the role of alkyl group functionalization of the charged entities, cations and anions, in the dynamical behavior and the transport coefficients of this family of ionic liquids. The dynamics of ILs are described by studying the mean square displacement (MSD) of the centres of mass of the ions, diffusion coefficients, ionic conductivities and hydrogen bonds as well as residence dynamics. The diffusion coefficients and ionic conductivity decrease with an increase in the size of the cation or anion. The effect of alkyl chain length on ionic conductivity calculated in this article is consistent with the findings of other experimental studies. Hydrogen bond lifetimes and residence times along with structure factors were also calculated, and are related to alkyl chain length.

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

Science.gov (United States)

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 study of crystalline beryllium

Energy Technology Data Exchange (ETDEWEB)

Stewart, R F [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry

1977-01-01

The X-ray structure factors for crystalline beryllium measured by Brown (Phil. Mag. (1972), 26, 1377) have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P/sup 3//sub 5/(cos theta) sin 3phi, P/sub 6/(cos theta) and P/sup 3//sub 7/(cos theta) sin 3phi, provide a least-squares fit to the data with Rsub(w)=0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin theta/lambda values. This suggests that core charge deformation is present and/or anharmonic motion of the nuclei is appreciable.

Group-ICA model order highlights patterns of functional brain connectivity

Directory of Open Access Journals (Sweden)

Ahmed eAbou Elseoud

2011-06-01

Full Text Available Resting-state networks (RSNs can be reliably and reproducibly detected using independent component analysis (ICA at both individual subject and group levels. Altering ICA dimensionality (model order estimation can have a significant impact on the spatial characteristics of the RSNs as well as their parcellation into sub-networks. Recent evidence from several neuroimaging studies suggests that the human brain has a modular hierarchical organization which resembles the hierarchy depicted by different ICA model orders. We hypothesized that functional connectivity between-group differences measured with ICA might be affected by model order selection. We investigated differences in functional connectivity using so-called dual-regression as a function of ICA model order in a group of unmedicated seasonal affective disorder (SAD patients compared to normal healthy controls. The results showed that the detected disease-related differences in functional connectivity alter as a function of ICA model order. The volume of between-group differences altered significantly as a function of ICA model order reaching maximum at model order 70 (which seems to be an optimal point that conveys the largest between-group difference then stabilized afterwards. Our results show that fine-grained RSNs enable better detection of detailed disease-related functional connectivity changes. However, high model orders show an increased risk of false positives that needs to be overcome. Our findings suggest that multilevel ICA exploration of functional connectivity enables optimization of sensitivity to brain disorders.

An investigation of the functional groups on the surface of activated carbons

Directory of Open Access Journals (Sweden)

MARYTE DERVINYTE

2004-05-01

Full Text Available Activated carbons were produced in the laboratory from wood using a 20-run Plackett–Burman experimental design for 19 factors. The obtained batches of activated carbon were analysed by potentiometric titration and FTIR spectroscopy to determine the surface functional groups. The results obtained by potentiometric titration displayed the distribution of individual acidity constants of those groups in the pK range. Considering this parameter, the surface functional groups were divided into carboxyl, lactone and phenol. The linear regression equations reflecting the influence of each operation used for the synthesis on the amount of these functional groups in the obtained activated carbons were generated. The FTIR spectra were used in parallel for the evaluation of the amount and the type of the surface functional groups. Relationships between the two data sets obtained by potentiometric titration and FTIR spectroscopy were evaluated by correlation analysis. It was established that the amount of surface functional groups determined by potentiometric titration positively correlates with the intensity of the peaks of hydrophilic functional groups in the FTIR spectra. At the same time, the negative correlation between potentiometrically determined amount of surface functional groups and the intensity of peaks of hydrophobic functional groups was observed. Most probably, these non-polar formations can take part in the interaction of carbon surface with H+/OH- ions and diminish the strength of existent functional groups.

Functional group quantification of polymer nanomembranes with soft x-rays

Science.gov (United States)

Sunday, Daniel F.; Chan, Edwin P.; Orski, Sara V.; Nieuwendaal, Ryan C.; Stafford, Christopher M.

2018-03-01

Polyamide nanomembranes are at the heart of water desalination, a process which plays a critical role in clean water production. Improving their efficiency requires a better understanding of the relationship between chemistry, network structure, and performance but few techniques afford compositional information in ultrathin films (reference materials to establish quantitative relationships between changes in the optical constants and functional group density, and then use the results to evaluate the functional group concentrations of polyamide nanomembranes. We demonstrate that the difference in the amide carbonyl and carboxylic acid group concentrations can be used to calculate the crosslink density, which is shown to vary significantly across three different polyamide chemistries. A clear relationship is established between the functional group density and the permselectivity (α ), indicating that more densely crosslinked materials result in a higher α of the nanomembranes. Finally, measurements on a polyamide/poly(acrylic acid) bilayer demonstrate the ability of this approach to quantify depth-dependent functional group concentrations in thin films.

Functional group diversity is key to Southern Ocean benthic carbon pathways.

Directory of Open Access Journals (Sweden)

David K A Barnes

Full Text Available High latitude benthos are globally important in terms of accumulation and storage of ocean carbon, and the feedback this is likely to have on regional warming. Understanding this ecosystem service is important but difficult because of complex taxonomic diversity, history and geography of benthic biomass. Using South Georgia as a model location (where the history and geography of benthic biology is relatively well studied we investigated whether the composition of functional groups were critical to benthic accumulation, immobilization and burial pathway to sequestration-and also aid their study through simplification of identification. We reclassified [1], [2] morphotype and carbon mass data to 13 functional groups, for each sample of 32 sites around the South Georgia continental shelf. We investigated the influence on carbon accumulation, immobilization and sequestration estimate by multiple factors including the compositions of functional groups. Functional groups showed high diversity within and between sites, and within and between habitat types. Carbon storage was not linked to a functional group in particular but accumulation and immobilization increased with the number of functional groups present and the presence of hard substrata. Functional groups were also important to carbon burial rate, which increased with the presence of mixed (hard and soft substrata. Functional groups showed high surrogacy for taxonomic composition and were useful for examining contrasting habitat categorization. Functional groups not only aid marine carbon storage investigation by reducing time and the need for team size and speciality, but also important to benthic carbon pathways per se. There is a distinct geography to seabed carbon storage; seabed boulder-fields are hotspots of carbon accumulation and immobilization, whilst the interface between such boulder-fields and sediments are key places for burial and sequestration.

Factors affecting the electrostatic charge of ceramic powders

International Nuclear Information System (INIS)

Lorite, I.; Romero, J.; Fernandez, J. F.

2011-01-01

The phenomenon of electrostatic charge in ceramic powders takes place when the particle surfaces enter in contact between them or with the containers. The accumulation of electrostatic charge is of relevance in ceramic powders in view of their insulating character and the risk of explosions during the material handling. In this work the main factors that affect the appearance of intrinsic charge and tribo-charge in ceramic powder have been studied. In ceramic powders of alumina it has been verified that the smallest particle sizes present an increase of the electrostatic charge of negative polarity. A correlation has been observed between the nature of the OH -surface groups and the electrostatic charge. The intrinsic charge and the tribocharge in ceramic powders can be diminished by compensating the surface groups that support the charge. The dry dispersion of nanoparticles on microparticles allows surface charge compensation with a noticeable modification of the powder agglomeration. (Author) 19 refs.

Pd(II)-Catalyzed C–H Functionalizations Directed by Distal Weakly Coordinating Functional Groups

Science.gov (United States)

Li, Gang; Wan, Li; Zhang, Guofu; Leow, Dasheng; Spangler, Jillian

2015-01-01

Ortho-C(sp2)–H olefination and acetoxylation of broadly useful synthetic building blocks phenylacetyl Weinreb amides, esters, and ketones are developed without installing an additional directing group. The interplay between the distal weak coordination and the ligand-acceleration is crucial for these reactions to proceed under mild conditions. The tolerance of longer distance between the target C–H bonds and the directing functional groups also allows for the functionalizations of more distal C–H bonds in hydrocinnamoyl ketones, Weinreb amides and biphenyl Weinreb amides. Mechanistically, the coordination of these carbonyl groups and the bisdentate amino acid ligand with Pd(II) centers provides further evidence for our early hypothesis that the carbonyl groups of the potassium carboxylate is responsible for the directed C–H activation of carboxylic acids. PMID:25768039

Third-order QCD corrections to the charged-current structure function F{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Moch, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Vermaseren, J.A.M. [NIKHEF, Amsterdam (Netherlands); Vogt, A. [Liverpool Univ. (United Kingdom). Dept. of Mathematical Sciences

2008-12-15

We compute the coefficient function for the charge-averaged W{sup {+-}}-exchange structure function F{sub 3} in deep-inelastic scattering (DIS) to the third order in massless perturbative QCD. Our new three-loop contribution to this quantity forms, at not too small values of the Bjorken variable x, the dominant part of the next-to-next-to-next-to-leading order corrections. It thus facilitates improved determinations of the strong coupling {alpha}{sub s} and of 1/Q{sup 2} power corrections from scaling violations measured in neutrino-nucleon DIS. The expansion of F{sub 3} in powers of {alpha}{sub s} is stable at all values of x relevant to measurements at high scales Q{sup 2}. At small x the third-order coefficient function is dominated by diagrams with the colour structure d{sup abc}d{sub abc} not present at lower orders. At large x the coefficient function for F{sub 3} is identical to that of F{sub 1} up to terms vanishing for x{yields}1. (orig.)

Characteristics of the groups of charged particles in bar pp,pp and K-p interactions at 32 GeV/c

International Nuclear Information System (INIS)

Bogolubsky, M.Yu.; Levitsky, M.S.; Maksimov, V.V.

1995-01-01

In the clan model, a method is developed for determining the following characteristics of the groups of charged particles: group multiplicity in an interval, particle multiplicity in a group, and width distribution of groups. Distribution densities are obtained for particles originating from clans produced at a given rapidity point with given width in bar pp, K - p, and pp interactions at 32 GeV/c. It is shown that the differences in the rate of growth of factorial moments in bar pp and K - p interactions are due to a difference in the relative contributions of small-width clans. 12 refs., 13 figs., 2 tabs

Spectral functions and transport coefficients from the functional renormalization group

Energy Technology Data Exchange (ETDEWEB)

Tripolt, Ralf-Arno

2015-06-03

In this thesis we present a new method to obtain real-time quantities like spectral functions and transport coefficients at finite temperature and density using the Functional Renormalization Group approach. Our non-perturbative method is thermodynamically consistent, symmetry preserving and based on an analytic continuation from imaginary to real time on the level of the flow equations. We demonstrate the applicability of this method by calculating mesonic spectral functions as well as the shear viscosity for the quark-meson model. In particular, results are presented for the pion and sigma spectral function at finite temperature and chemical potential, with a focus on the regime near the critical endpoint in the phase diagram of the quark-meson model. Moreover, the different time-like and space-like processes, which give rise to a complex structure of the spectral functions, are discussed. Finally, based on the momentum dependence of the spectral functions, we calculate the shear viscosity and the shear viscosity to entropy density ratio using the corresponding Green-Kubo formula.

Chemical functionalization and edge doping of zigzag graphene nanoribbon with L-(+)-leucine and group IB elements-A DFT study

Science.gov (United States)

Janani, K.; John Thiruvadigal, D.

2017-10-01

First-principles based density functional theory (DFT) calculations have been carried out on the chemically functionalized pure and Cu, Ag and Au doped zigzag graphene nanoribbon (ZGNR(6,0)) with the use of the branched chain amino acid L-(+)-Leucine named as LLZGNR(6,0), LLCuZGNR(6,0), LLAgZGNR(6,0) and LLAuZGNR(6,0) respectively. The structural stability for minimum total energy was confirmed by perturbating the geometry of the relaxed structures. The physical and chemical properties, such as band gap, chemical potential, transmission spectrum, charge transfer, bonding character and Gibb's free energy of solvation were analysed for all the four systems. It has been observed that the edge doping assisted functionalized systems (LLCuZGNR(6,0), LLAgZGNR(6,0) and LLAuZGNR(6,0)) without the inclusion of spin polarisation are semiconducting in nature. Whereas, barely functionalized system is found to be semi-metallic. An effective space charge polarisation in functionalized graphene nanoribbon has been revealed through charge transfer studies. Hence, it signifies the effective solubility of the nanoribbon in aqueous media. The results indicate the possibility of using such system as nanocarriers in targeted drug delivery applications.

Fish functional groups in a tropical wetland of the Yucatan Peninsula, Mexico

Directory of Open Access Journals (Sweden)

Fernando Córdova-Tapia

Full Text Available ABSTRACT The characterization of species' functional traits is a major step in the understanding and description of communities in natural habitats. The classification of species into functional groups is a useful tool to identify redundancy and uniqueness. We studied the fish community of a pristine freshwater wetland in the Sian Ka'an Biosphere Reserve by analysing two multidimensional functions: food acquisition and locomotion. We investigated changes in the functional group structure between habitats (permanent and temporary pools and seasons (dry and wet. Six functional groups with different ecological characteristics were detected, two of which had high functional redundancy and three of them were represented by single species with unique ecological functions. In permanent pools during the dry season, functional group richness and diversity were lower, while evenness was higher. During the wet season, all functional groups were detected and similar functional group structure was found between habitats. These results suggest an effect of environmental filtering during the dry season and niche complementarity during the wet season.

Influence of surface charge on the transport characteristics of nanowire-field effect transistors in liquid environments

Energy Technology Data Exchange (ETDEWEB)

Nozaki, Daijiro, E-mail: daijiro.nozaki@gmail.com, E-mail: research@nano.tu-dresden.de [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Kunstmann, Jens [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Theoretical Chemistry, Department of Chemistry and Food Chemistry, TU Dresden, 01062 Dresden (Germany); Zörgiebel, Felix [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden (cfAED), TU Dresden, 01062 Dresden (Germany); Cuniberti, Gianaurelio [Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden (cfAED), TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science (DCCMS), TU Dresden, 01062 Dresden (Germany)

2015-05-18

One dimensional nanowire field effect transistors (NW-FETs) are a promising platform for sensor applications. The transport characteristics of NW-FETs are strongly modified in liquid environment due to the charging of surface functional groups accompanied with protonation or deprotonation. In order to investigate the influence of surface charges and ionic concentrations on the transport characteristics of Schottky-barrier NW-FETs, we have combined the modified Poisson-Boltzmann theory with the Landauer-Büttiker transport formalism. For a typical device, the model is able to capture the reduction of the sensitivity of NW-FETs in ionic solutions due to the screening from counter ions as well as a local gating from surface functional groups. Our approach allows to model, to investigate, and to optimize realistic Schottky-barrier NW-FET devices in liquid environment.

Detection of Intramolecular Charge Transfer and Dynamic Solvation in Eosin B by Femtosecond Two-Dimensional Electronic Spectroscopy

Science.gov (United States)

Ghosh, Soumen; Roscioli, Jerome D.; Beck, Warren F.

2014-06-01

We have employed 2D electronic photon echo spectroscopy to study intramolecular charge-transfer dynamics in eosin B. After preparation of the first excited singlet state (S_1) with 40-fs excitation pulses at 520 nm, the nitro group (--NO_2) in eosin B undergoes excited state torsional motion towards a twisted intramolecular charge transfer (TICT) state. As the viscosity of the surrounding solvent increases, the charge-transfer rate decreases because the twisting of the --NO_2 group is hindered. These conclusions are supported by the time evolution of the 2D spectrum, which provides a direct measure of the the ground-to-excited-state energy gap time-correlation function, M(t). In comparison to the inertial and diffusive solvation time scales exhibited by eosin Y, which lacks the nitro group, the M(t) function for eosin B exhibits under the same conditions an additional component on the 150-fs timescale that arises from quenching of the S_1 state by crossing to the TICT state. These results indicate that 2D electronic spectroscopy can be used as a sensitive probe of the rate of charge transfer in a molecular system and of the coupling to the motions of the surrounding solvent. (Supported by grant DE-SC0010847 from the Department of Energy, Office of Basic Energy Sciences, Photosynthetic Systems program.)

Biocompatibility, endocytosis, and intracellular trafficking of mesoporous silica and polystyrene nanoparticles in ovarian cancer cells: effects of size and surface charge groups

Directory of Open Access Journals (Sweden)

Ekkapongpisit M

2012-07-01

Full Text Available Maneerat Ekkapongpisit,1 Antonino Giovia,1 Carlo Follo,1 Giuseppe Caputo,2,3 Ciro Isidoro11Laboratory of Molecular Pathology and Nanobioimaging, Department of Health Sciences, Università del Piemonte Orientale “A Avogadro”, Novara, 2Dipartimento di Chimica dell’Università di Torino, Torino, 3Cyanine Technology SpA, Torino, ItalyBackground and methods: Nanoparticles engineered to carry both a chemotherapeutic drug and a sensitive imaging probe are valid tools for early detection of cancer cells and to monitor the cytotoxic effects of anticancer treatment simultaneously. Here we report on the effect of size (10–30 nm versus 50 nm, type of material (mesoporous silica versus polystyrene, and surface charge functionalization (none, amine groups, or carboxyl groups on biocompatibility, uptake, compartmentalization, and intracellular retention of fluorescently labeled nanoparticles in cultured human ovarian cancer cells. We also investigated the involvement of caveolae in the mechanism of uptake of nanoparticles.Results: We found that mesoporous silica nanoparticles entered via caveolae-mediated endocytosis and reached the lysosomes; however, while the 50 nm nanoparticles permanently resided within these organelles, the 10 nm nanoparticles soon relocated in the cytoplasm. Naked 10 nm mesoporous silica nanoparticles showed the highest and 50 nm carboxyl-modified mesoporous silica nanoparticles the lowest uptake rates, respectively. Polystyrene nanoparticle uptake also occurred via a caveolae-independent pathway, and was negatively affected by serum. The 30 nm carboxyl-modified polystyrene nanoparticles did not localize in lysosomes and were not toxic, while the 50 nm amine-modified polystyrene nanoparticles accumulated within lysosomes and eventually caused cell death. Ovarian cancer cells expressing caveolin-1 were more likely to endocytose these nanoparticles.Conclusion: These data highlight the importance of considering both the

Implement the medical group revenue function. Create competitive advantage.

Science.gov (United States)

Colucci, C

1998-01-01

This article shows medical groups how they can employ new financial management and information technology techniques to safeguard their revenue and income streams. These managerial techniques stem from the application of the medical group revenue function, which is defined herein. This article also describes how the medical group revenue function can be used to create value by employing a database and a decision support system. Finally, the article describes how the decision support system can be used to create competitive advantage. Through the wise use of internally generated information, medical groups can negotiate better contract terms, improve their operations, cut their costs, embark on capital investment programs and improve market share. As medical groups gain market power by improving in these areas, they will be more attractive to potential strategic allies, payers and investment bankers.

An alternative approach to exact wave functions for time-dependent coupled oscillator model of charged particle in variable magnetic field

International Nuclear Information System (INIS)

Menouar, Salah; Maamache, Mustapha; Choi, Jeong Ryeol

2010-01-01

The quantum states of time-dependent coupled oscillator model for charged particles subjected to variable magnetic field are investigated using the invariant operator methods. To do this, we have taken advantage of an alternative method, so-called unitary transformation approach, available in the framework of quantum mechanics, as well as a generalized canonical transformation method in the classical regime. The transformed quantum Hamiltonian is obtained using suitable unitary operators and is represented in terms of two independent harmonic oscillators which have the same frequencies as that of the classically transformed one. Starting from the wave functions in the transformed system, we have derived the full wave functions in the original system with the help of the unitary operators. One can easily take a complete description of how the charged particle behaves under the given Hamiltonian by taking advantage of these analytical wave functions.

Charge calculation studies done on a single walled carbon nanotube using MOPAC

Science.gov (United States)

Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.

2018-04-01

Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate

Jet and underlying event properties as a function of charged-particle multiplicity in proton–proton collisions at $\\sqrt{s}$ = 7 TeV

CERN Document Server

Chatrchyan, Serguei; Sirunyan, Albert M; Tumasyan, Armen; Adam, Wolfgang; Bergauer, Thomas; Dragicevic, Marko; Erö, Janos; Fabjan, Christian; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Kiesenhofer, Wolfgang; Knünz, Valentin; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Christine; Rohringer, Herbert; Schöfbeck, Robert; Strauss, Josef; Taurok, Anton; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Bansal, Monika; Bansal, Sunil; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Luyckx, Sten; Mucibello, Luca; Ochesanu, Silvia; Roland, Benoit; Rougny, Romain; Staykova, Zlatka; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Blekman, Freya; Blyweert, Stijn; D'Hondt, Jorgen; Kalogeropoulos, Alexis; Keaveney, James; Lowette, Steven; Maes, Michael; Olbrechts, Annik; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Villella, Ilaria; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Favart, Laurent; Gay, Arnaud; Hreus, Tomas; Léonard, Alexandre; Marage, Pierre Edouard; Mohammadi, Abdollah; Perniè, Luca; Reis, Thomas; Seva, Tomislav; Thomas, Laurent; Vander Velde, Catherine; Vanlaer, Pascal; Wang, Jian; Adler, Volker; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Costantini, Silvia; Dildick, Sven; Garcia, Guillaume; Klein, Benjamin; Lellouch, Jérémie; Marinov, Andrey; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Ryckbosch, Dirk; Sigamani, Michael; Strobbe, Nadja; Thyssen, Filip; Tytgat, Michael; Walsh, Sinead; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bruno, Giacomo; Castello, Roberto; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Du Pree, Tristan; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jez, Pavel; Lemaitre, Vincent; Liao, Junhui; Militaru, Otilia; Nuttens, Claude; Pagano, Davide; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Selvaggi, Michele; Vidal Marono, Miguel; Vizan Garcia, Jesus Manuel; Beliy, Nikita; Caebergs, Thierry; Daubie, Evelyne; Hammad, Gregory Habib; Alves, Gilvan; Correa Martins Junior, Marcos; Martins, Thiago; Pol, Maria Elena; Henrique Gomes E Souza, Moacyr; Aldá Júnior, Walter Luiz; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Malbouisson, Helena; Malek, Magdalena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Bernardes, Cesar Augusto; De Almeida Dias, Flavia; Tomei, Thiago; De Moraes Gregores, Eduardo; Lagana, Caio; Mercadante, Pedro G; Novaes, Sergio F; Padula, Sandra; Genchev, Vladimir; Iaydjiev, Plamen; Piperov, Stefan; Rodozov, Mircho; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Hadjiiska, Roumyana; Kozhuharov, Venelin; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Jiang, Chun-Hua; Liang, Dong; Liang, Song; Meng, Xiangwei; Tao, Junquan; Wang, Xianyou; Wang, Zheng; Asawatangtrakuldee, Chayanit; Ban, Yong; Guo, Yifei; Li, Qiang; Li, Wenbo; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Zhang, Linlin; Zou, Wei; Avila, Carlos; Carrillo Montoya, Camilo Andres; Chaparro Sierra, Luisa Fernanda; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Plestina, Roko; Polic, Dunja; Puljak, Ivica; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Mekterovic, Darko; Morovic, Srecko; Tikvica, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Finger, Miroslav; Finger Jr, Michael; Abdelalim, Ahmed Ali; Assran, Yasser; Elgammal, Sherif; Ellithi Kamel, Ali; Mahmoud, Mohammed; Radi, Amr; Kadastik, Mario; Müntel, Mait; Murumaa, Marion; Raidal, Martti; Rebane, Liis; Tiko, Andres; Eerola, Paula; Fedi, Giacomo; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Kortelainen, Matti J; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Malcles, Julie; Millischer, Laurent; Nayak, Aruna; Rander, John; Rosowsky, André; Titov, Maksym; Baffioni, Stephanie; Beaudette, Florian; Benhabib, Lamia; Bluj, Michal; Busson, Philippe; Charlot, Claude; Daci, Nadir; Dahms, Torsten; Dalchenko, Mykhailo; Dobrzynski, Ludwik; Florent, Alice; Granier de Cassagnac, Raphael; Haguenauer, Maurice; Miné, Philippe; Mironov, Camelia; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Paganini, Pascal; Sabes, David; Salerno, Roberto; Sirois, Yves; Veelken, Christian; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Bloch, Daniel; Brom, Jean-Marie; Chabert, Eric Christian; Collard, Caroline; Conte, Eric; Drouhin, Frédéric; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Juillot, Pierre; Le Bihan, Anne-Catherine; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Beaupere, Nicolas; Boudoul, Gaelle; Brochet, Sébastien; Chasserat, Julien; Chierici, Roberto; Contardo, Didier; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Kurca, Tibor; Lethuillier, Morgan; Mirabito, Laurent; Perries, Stephane; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Xiao, Hong; Tsamalaidze, Zviad; Autermann, Christian; Beranek, Sarah; Bontenackels, Michael; Calpas, Betty; Edelhoff, Matthias; Feld, Lutz; Heracleous, Natalie; Hindrichs, Otto; Klein, Katja; Ostapchuk, Andrey; Perieanu, Adrian; Raupach, Frank; Sammet, Jan; Schael, Stefan; Sprenger, Daniel; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Caudron, Julien; Dietz-Laursonn, Erik; Duchardt, Deborah; Erdmann, Martin; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Pieta, Holger; Reithler, Hans; Schmitz, Stefan Antonius; Sonnenschein, Lars; Steggemann, Jan; Teyssier, Daniel; Thüer, Sebastian; Weber, Martin; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Haj Ahmad, Wael; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Lingemann, Joschka; Nowack, Andreas; Nugent, Ian Michael; Perchalla, Lars; Pooth, Oliver; Stahl, Achim; Asin, Ivan; Bartosik, Nazar; Behr, Joerg; Behrenhoff, Wolf; Behrens, Ulf; Bell, Alan James; Bergholz, Matthias; Bethani, Agni; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Flucke, Gero; Geiser, Achim; Glushkov, Ivan; Grebenyuk, Anastasia; Gunnellini, Paolo; Habib, Shiraz; Hauk, Johannes; Hellwig, Gregor; Horton, Dean; Jung, Hannes; Kasemann, Matthias; Katsas, Panagiotis; Kleinwort, Claus; Kluge, Hannelies; Krämer, Mira; Krücker, Dirk; Kuznetsova, Ekaterina; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lohmann, Wolfgang; Lutz, Benjamin; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Novgorodova, Olga; Nowak, Friederike; Olzem, Jan; Perrey, Hanno; Petrukhin, Alexey; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Ribeiro Cipriano, Pedro M; Riedl, Caroline; Ron, Elias; Sahin, Mehmet Özgür; Salfeld-Nebgen, Jakob; Schmidt, Ringo; Schoerner-Sadenius, Thomas; Sen, Niladri; Stein, Matthias; Walsh, Roberval; Wissing, Christoph; Aldaya Martin, Maria; Blobel, Volker; Enderle, Holger; Erfle, Joachim; Garutti, Erika; Gebbert, Ulla; Görner, Martin; Gosselink, Martijn; Haller, Johannes; Goebel, Kristin; Höing, Rebekka Sophie; Kaussen, Gordon; Kirschenmann, Henning; Klanner, Robert; Kogler, Roman; Lange, Jörn; Marchesini, Ivan; Peiffer, Thomas; Pietsch, Niklas; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Schröder, Matthias; Schum, Torben; Seidel, Markus; Sibille, Jennifer; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Thomsen, Jan; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Feindt, Michael; Guthoff, Moritz; Hartmann, Frank; Hauth, Thomas; Held, Hauke; Hoffmann, Karl-Heinz; Husemann, Ulrich; Katkov, Igor; Komaragiri, Jyothsna Rani; Kornmayer, Andreas; Lobelle Pardo, Patricia; Martschei, Daniel; Mozer, Matthias Ulrich; Müller, Thomas; Niegel, Martin; Nürnberg, Andreas; Oberst, Oliver; Ott, Jochen; Quast, Gunter; Rabbertz, Klaus; Ratnikov, Fedor; Röcker, Steffen; Schilling, Frank-Peter; Schott, Gregory; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weiler, Thomas; Zeise, Manuel; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Kesisoglou, Stilianos; Kyriakis, Aristotelis; Loukas, Demetrios; Markou, Athanasios; Markou, Christos; Ntomari, Eleni; Topsis-giotis, Iasonas; Gouskos, Loukas; Panagiotou, Apostolos; Saoulidou, Niki; Stiliaris, Efstathios; Aslanoglou, Xenofon; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Bencze, Gyorgy; Hajdu, Csaba; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Molnar, Jozsef; Palinkas, Jozsef; Szillasi, Zoltan; Karancsi, János; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Swain, Sanjay Kumar; Beri, Suman Bala; Bhatnagar, Vipin; Dhingra, Nitish; Gupta, Ruchi; Kaur, Manjit; Mehta, Manuk Zubin; Mittal, Monika; Nishu, Nishu; Sharma, Archana; Singh, Jasbir; Kumar, Ashok; Kumar, Arun; Ahuja, Sudha; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Ranjan, Kirti; Saxena, Pooja; Sharma, Varun; Shivpuri, Ram Krishen; Banerjee, Sunanda; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dutta, Suchandra; Gomber, Bhawna; Jain, Sandhya; Jain, Shilpi; Khurana, Raman; Modak, Atanu; Mukherjee, Swagata; Roy, Debarati; Sarkar, Subir; Sharan, Manoj; Singh, Anil; Abdulsalam, Abdulla; Dutta, Dipanwita; Kailas, Swaminathan; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Chatterjee, Rajdeep Mohan; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mohanty, Gagan Bihari; Parida, Bibhuti; Sudhakar, Katta; Wickramage, Nadeesha; Banerjee, Sudeshna; Dugad, Shashikant; Arfaei, Hessamaddin; Bakhshiansohi, Hamed; Etesami, Seyed Mohsen; Fahim, Ali; Jafari, Abideh; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Paktinat Mehdiabadi, Saeid; Safarzadeh, Batool; Zeinali, Maryam; Grunewald, Martin; Abbrescia, Marcello; Barbone, Lucia; Calabria, Cesare; Chhibra, Simranjit Singh; Colaleo, Anna; Creanza, Donato; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; Marangelli, Bartolomeo; My, Salvatore; Nuzzo, Salvatore; Pacifico, Nicola; Pompili, Alexis; Pugliese, Gabriella; Selvaggi, Giovanna; Silvestris, Lucia; Singh, Gurpreet; Venditti, Rosamaria; Verwilligen, Piet; Zito, Giuseppe; Abbiendi, Giovanni; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Meneghelli, Marco; Montanari, Alessandro; Navarria, Francesco; Odorici, Fabrizio; Perrotta, Andrea; Primavera, Federica; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Albergo, Sebastiano; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Frosali, Simone; Gallo, Elisabetta; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Fabbricatore, Pasquale; Ferretti, Roberta; Ferro, Fabrizio; Lo Vetere, Maurizio; Musenich, Riccardo; Robutti, Enrico; Tosi, Silvano; Benaglia, Andrea; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Ghezzi, Alessio; Govoni, Pietro; Lucchini, Marco Toliman; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Martelli, Arabella; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; De Cosa, Annapaola; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Azzi, Patrizia; Bacchetta, Nicola; Bellato, Marco; Bisello, Dario; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dorigo, Tommaso; Fanzago, Federica; Galanti, Mario; Gasparini, Fabrizio; Gasparini, Ugo; Giubilato, Piero; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Lazzizzera, Ignazio; Margoni, Martino; Meneguzzo, Anna Teresa; Passaseo, Marina; Pazzini, Jacopo; Pegoraro, Matteo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Vanini, Sara; Zotto, Pierluigi; Zucchetta, Alberto; Zumerle, Gianni; Gabusi, Michele; Ratti, Sergio P; Riccardi, Cristina; Vitulo, Paolo; Biasini, Maurizio; Bilei, Gian Mario; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Nappi, Aniello; Romeo, Francesco; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; D'Agnolo, Raffaele Tito; Dell'Orso, Roberto; Fiori, Francesco; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Kraan, Aafke; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Moon, Chang-Seong; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Vernieri, Caterina; Barone, Luciano; Cavallari, Francesca; Del Re, Daniele; Diemoz, Marcella; Grassi, Marco; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Micheli, Francesco; Nourbakhsh, Shervin; Organtini, Giovanni; Paramatti, Riccardo; Rahatlou, Shahram; Rovelli, Chiara; Soffi, Livia; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Casasso, Stefano; Costa, Marco; Degano, Alessandro; Demaria, Natale; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Musich, Marco; Obertino, Maria Margherita; Pastrone, Nadia; Pelliccioni, Mario; Potenza, Alberto; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Montanino, Damiana; Penzo, Aldo; Schizzi, Andrea; Zanetti, Anna; Chang, Sunghyun; Kim, Tae Yeon; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Ji Eun; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Park, Hyangkyu; Son, Dong-Chul; Kim, Jae Yool; Kim, Zero Jaeho; Song, Sanghyeon; Choi, Suyong; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Tae Jeong; Lee, Kyong Sei; Park, Sung Keun; Roh, Youn; Choi, Minkyoo; Kim, Ji Hyun; Park, Chawon; Park, Inkyu; Park, Sangnam; Ryu, Geonmo; Choi, Young-Il; Choi, Young Kyu; Goh, Junghwan; Kim, Min Suk; Kwon, Eunhyang; Lee, Byounghoon; Lee, Jongseok; Lee, Sungeun; Seo, Hyunkwan; Yu, Intae; Grigelionis, Ignas; Juodagalvis, Andrius; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-de La Cruz, Ivan; Lopez-Fernandez, Ricardo; Martínez-Ortega, Jorge; Sánchez Hernández, Alberto; Villasenor-Cendejas, Luis Manuel; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Salazar Ibarguen, Humberto Antonio; Casimiro Linares, Edgar; Morelos Pineda, Antonio; Reyes-Santos, Marco A; Krofcheck, David; Butler, Philip H; Doesburg, Robert; Reucroft, Steve; Silverwood, Hamish; Ahmad, Muhammad; Asghar, Muhammad Irfan; Butt, Jamila; Hoorani, Hafeez R; Khalid, Shoaib; Khan, Wajid Ali; Khurshid, Taimoor; Qazi, Shamona; Shah, Mehar Ali; Shoaib, Muhammad; Bialkowska, Helena; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Wrochna, Grzegorz; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Cwiok, Mikolaj; Dominik, Wojciech; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Wolszczak, Weronika; Almeida, Nuno; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Evstyukhin, Sergey; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Vorobyev, Andrey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Erofeeva, Maria; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Safronov, Grigory; Semenov, Sergey; Spiridonov, Alexander; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Belyaev, Andrey; Boos, Edouard; Dudko, Lev; Gribushin, Andrey; Khein, Lev; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Markina, Anastasia; Obraztsov, Stepan; Petrushanko, Sergey; Proskuryakov, Alexander; Savrin, Viktor; Snigirev, Alexander; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Djordjevic, Milos; Ekmedzic, Marko; Krpic, Dragomir; Milosevic, Jovan; Aguilar-Benitez, Manuel; Alcaraz Maestre, Juan; Battilana, Carlo; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Ferrando, Antonio; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Merino, Gonzalo; Navarro De Martino, Eduardo; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Santaolalla, Javier; Senghi Soares, Mara; Willmott, Carlos; Albajar, Carmen; de Trocóniz, Jorge F; Brun, Hugues; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Lloret Iglesias, Lara; Piedra Gomez, Jonatan; Brochero Cifuentes, Javier Andres; Cabrillo, Iban Jose; Calderon, Alicia; Chuang, Shan-Huei; Duarte Campderros, Jordi; Fernandez, Marcos; Gomez, Gervasio; Gonzalez Sanchez, Javier; Graziano, Alberto; Jorda, Clara; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Bendavid, Joshua; Benitez, Jose F; Bernet, Colin; Bianchi, Giovanni; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Bondu, Olivier; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Cerminara, Gianluca; Christiansen, Tim; Coarasa Perez, Jose Antonio; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; David Tinoco Mendes, Andre; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Guida, Salvatore; Dobson, Marc; Dupont-Sagorin, Niels; Elliott-Peisert, Anna; Eugster, Jürg; Franzoni, Giovanni; Funk, Wolfgang; Georgiou, Georgios; Giffels, Manuel; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Giunta, Marina; Glege, Frank; Gomez-Reino Garrido, Robert; Gowdy, Stephen; Guida, Roberto; Hammer, Josef; Hansen, Magnus; Harris, Philip; Hartl, Christian; Hinzmann, Andreas; Innocente, Vincenzo; Janot, Patrick; Karavakis, Edward; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lee, Yen-Jie; Lourenco, Carlos; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moser, Roland; Mulders, Martijn; Musella, Pasquale; Nesvold, Erik; Orsini, Luciano; Palencia Cortezon, Enrique; Perez, Emmanuelle; Perrozzi, Luca; Petrilli, Achille; Pfeiffer, Andreas; Pierini, Maurizio; Pimiä, Martti; Piparo, Danilo; Plagge, Michael; Quertenmont, Loic; Racz, Attila; Reece, William; Rolandi, Gigi; Rovere, Marco; Sakulin, Hannes; Santanastasio, Francesco; Schäfer, Christoph; Schwick, Christoph; Sekmen, Sezen; Sharma, Archana; Siegrist, Patrice; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Stoye, Markus; Tsirou, Andromachi; Veres, Gabor Istvan; Vlimant, Jean-Roch; Wöhri, Hermine Katharina; Worm, Steven; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Gabathuler, Kurt; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; König, Stefan; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Bortignon, Pierluigi; Buchmann, Marco-Andrea; Casal, Bruno; Chanon, Nicolas; Deisher, Amanda; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Dünser, Marc; Eller, Philipp; Freudenreich, Klaus; Grab, Christoph; Hits, Dmitry; Lecomte, Pierre; Lustermann, Werner; Mangano, Boris; Marini, Andrea Carlo; Martinez Ruiz del Arbol, Pablo; Meister, Daniel; Mohr, Niklas; Moortgat, Filip; Nägeli, Christoph; Nef, Pascal; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pape, Luc; Pauss, Felicitas; Peruzzi, Marco; Quittnat, Milena; Ronga, Frederic Jean; Rossini, Marco; Sala, Leonardo; Sanchez, Ann - Karin; Starodumov, Andrei; Stieger, Benjamin; Takahashi, Maiko; Tauscher, Ludwig; Thea, Alessandro; Theofilatos, Konstantinos; Treille, Daniel; Urscheler, Christina; Wallny, Rainer; Weber, Hannsjoerg Artur; Amsler, Claude; Chiochia, Vincenzo; Favaro, Carlotta; Ivova Rikova, Mirena; Kilminster, Benjamin; Millan Mejias, Barbara; Robmann, Peter; Snoek, Hella; Taroni, Silvia; Verzetti, Mauro; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Ferro, Cristina; Kuo, Chia-Ming; Li, Syue-Wei; Lin, Willis; Lu, Yun-Ju; Volpe, Roberta; Yu, Shin-Shan; Bartalini, Paolo; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Dietz, Charles; Grundler, Ulysses; Hou, George Wei-Shu; Hsiung, Yee; Kao, Kai-Yi; Lei, Yeong-Jyi; Lu, Rong-Shyang; Majumder, Devdatta; Petrakou, Eleni; Shi, Xin; Shiu, Jing-Ge; Tzeng, Yeng-Ming; Wang, Minzu; Asavapibhop, Burin; Suwonjandee, Narumon; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dozen, Candan; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gokbulut, Gul; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, Ayse; Sogut, Kenan; Sunar Cerci, Deniz; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Akin, Ilina Vasileva; Aliev, Takhmasib; Bilin, Bugra; Bilmis, Selcuk; Deniz, Muhammed; Gamsizkan, Halil; Guler, Ali Murat; Karapinar, Guler; Ocalan, Kadir; Ozpineci, Altug; Serin, Meltem; Sever, Ramazan; Surat, Ugur Emrah; Yalvac, Metin; Zeyrek, Mehmet; Gülmez, Erhan; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Ozkorucuklu, Suat; Sonmez, Nasuf; Bahtiyar, Hüseyin; Barlas, Esra; Cankocak, Kerem; Günaydin, Yusuf Oguzhan; Vardarlı, Fuat Ilkehan; Yücel, Mete; Levchuk, Leonid; Sorokin, Pavel; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Frazier, Robert; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Metson, Simon; Newbold, Dave M; Nirunpong, Kachanon; Paramesvaran, Sudarshan; Poll, Anthony; Senkin, Sergey; Smith, Vincent J; Williams, Thomas; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Ilic, Jelena; Olaiya, Emmanuel; Petyt, David; Radburn-Smith, Benjamin Charles; Shepherd-Themistocleous, Claire; Tomalin, Ian R; Womersley, William John; Bainbridge, Robert; Buchmuller, Oliver; Burton, Darren; Colling, David; Cripps, Nicholas; Cutajar, Michael; Dauncey, Paul; Davies, Gavin; Della Negra, Michel; Ferguson, William; Fulcher, Jonathan; Futyan, David; Gilbert, Andrew; Guneratne Bryer, Arlo; Hall, Geoffrey; Hatherell, Zoe; Hays, Jonathan; Iles, Gregory; Jarvis, Martyn; Karapostoli, Georgia; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Marrouche, Jad; Mathias, Bryn; Nandi, Robin; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Pioppi, Michele; Raymond, David Mark; Rogerson, Samuel; Rose, Andrew; Seez, Christopher; Sharp, Peter; Sparrow, Alex; Tapper, Alexander; Vazquez Acosta, Monica; Virdee, Tejinder; Wakefield, Stuart; Wardle, Nicholas; Chadwick, Matthew; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Martin, William; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Scarborough, Tara; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Heister, Arno; Lawson, Philip; Lazic, Dragoslav; Rohlf, James; Sperka, David; St John, Jason; Sulak, Lawrence; Alimena, Juliette; Bhattacharya, Saptaparna; Christopher, Grant; Cutts, David; Demiragli, Zeynep; Ferapontov, Alexey; Garabedian, Alex; Heintz, Ulrich; Jabeen, Shabnam; Kukartsev, Gennadiy; Laird, Edward; Landsberg, Greg; Luk, Michael; Narain, Meenakshi; Segala, Michael; Sinthuprasith, Tutanon; Speer, Thomas; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Houtz, Rachel; Ko, Winston; Kopecky, Alexandra; Lander, Richard; Miceli, Tia; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Rutherford, Britney; Searle, Matthew; Smith, John; Squires, Michael; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Andreev, Valeri; Cline, David; Cousins, Robert; Erhan, Samim; Everaerts, Pieter; Farrell, Chris; Felcini, Marta; Hauser, Jay; Ignatenko, Mikhail; Jarvis, Chad; Rakness, Gregory; Schlein, Peter; Takasugi, Eric; Traczyk, Piotr; Valuev, Vyacheslav; Weber, Matthias; Babb, John; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Jandir, Pawandeep; Liu, Hongliang; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Nguyen, Harold; Shrinivas, Amithabh; Sturdy, Jared; Sumowidagdo, Suharyo; Wilken, Rachel; Wimpenny, Stephen; Andrews, Warren; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; Evans, David; Holzner, André; Kelley, Ryan; Lebourgeois, Matthew; Letts, James; Macneill, Ian; Padhi, Sanjay; Palmer, Christopher; Petrucciani, Giovanni; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Sudano, Elizabeth; Tadel, Matevz; Tu, Yanjun; Vartak, Adish; Wasserbaech, Steven; Würthwein, Frank; Yagil, Avraham; Yoo, Jaehyeok; Barge, Derek; Campagnari, Claudio; Danielson, Thomas; Flowers, Kristen; Geffert, Paul; George, Christopher; Golf, Frank; Incandela, Joe; Justus, Christopher; Kovalskyi, Dmytro; Krutelyov, Vyacheslav; Magaña Villalba, Ricardo; Mccoll, Nickolas; Pavlunin, Viktor; Richman, Jeffrey; Rossin, Roberto; Stuart, David; To, Wing; West, Christopher; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Di Marco, Emanuele; Duarte, Javier; Kcira, Dorian; Ma, Yousi; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Rogan, Christopher; Spiropulu, Maria; Timciuc, Vladlen; Veverka, Jan; Wilkinson, Richard; Xie, Si; Zhu, Ren-Yuan; Azzolini, Virginia; Calamba, Aristotle; Carroll, Ryan; Ferguson, Thomas; Iiyama, Yutaro; Jang, Dong Wook; Liu, Yueh-Feng; Paulini, Manfred; Russ, James; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Drell, Brian Robert; Ford, William T; Gaz, Alessandro; Luiggi Lopez, Eduardo; Nauenberg, Uriel; Smith, James; Stenson, Kevin; Ulmer, Keith; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Eggert, Nicholas; Gibbons, Lawrence Kent; Hopkins, Walter; Khukhunaishvili, Aleko; Kreis, Benjamin; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Ryd, Anders; Salvati, Emmanuele; Sun, Werner; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Winstrom, Lucas; Wittich, Peter; Winn, Dave; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Burkett, Kevin; Butler, Joel Nathan; Chetluru, Vasundhara; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gao, Yanyan; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Gutsche, Oliver; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hooberman, Benjamin; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Kaadze, Ketino; Klima, Boaz; Kunori, Shuichi; Kwan, Simon; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Mishra, Kalanand; Mrenna, Stephen; Musienko, Yuri; Newman-Holmes, Catherine; O'Dell, Vivian; Prokofyev, Oleg; Ratnikova, Natalia; Sexton-Kennedy, Elizabeth; Sharma, Seema; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vidal, Richard; Whitmore, Juliana; Wu, Weimin; Yang, Fan; Yun, Jae Chul; Acosta, Darin; Avery, Paul; Bourilkov, Dimitri; Chen, Mingshui; Cheng, Tongguang; Das, Souvik; De Gruttola, Michele; Di Giovanni, Gian Piero; Dobur, Didar; Drozdetskiy, Alexey; Field, Richard D; Fisher, Matthew; Fu, Yu; Furic, Ivan-Kresimir; Hugon, Justin; Kim, Bockjoo; Konigsberg, Jacobo; Korytov, Andrey; Kropivnitskaya, Anna; Kypreos, Theodore; Low, Jia Fu; Matchev, Konstantin; Milenovic, Predrag; Mitselmakher, Guenakh; Muniz, Lana; Remington, Ronald; Rinkevicius, Aurelijus; Skhirtladze, Nikoloz; Snowball, Matthew; Yelton, John; Zakaria, Mohammed; Gaultney, Vanessa; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Chen, Jie; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Dorney, Brian; Hohlmann, Marcus; Kalakhety, Himali; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Bazterra, Victor Eduardo; Betts, Russell Richard; Bucinskaite, Inga; Callner, Jeremy; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Khalatyan, Samvel; Kurt, Pelin; Lacroix, Florent; Moon, Dong Ho; O'Brien, Christine; Silkworth, Christopher; Strom, Derek; Turner, Paul; Varelas, Nikos; Akgun, Ugur; Albayrak, Elif Asli; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Duru, Firdevs; Griffiths, Scott; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Newsom, Charles Ray; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Sen, Sercan; Tan, Ping; Tiras, Emrah; Wetzel, James; Yetkin, Taylan; Yi, Kai; Barnett, Bruce Arnold; Blumenfeld, Barry; Bolognesi, Sara; Giurgiu, Gavril; Gritsan, Andrei; Hu, Guofan; Maksimovic, Petar; Martin, Christopher; Swartz, Morris; Whitbeck, Andrew; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Kenny III, Raymond Patrick; Murray, Michael; Noonan, Daniel; Sanders, Stephen; Stringer, Robert; Wood, Jeffrey Scott; Barfuss, Anne-Fleur; Chakaberia, Irakli; Ivanov, Andrew; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Saini, Lovedeep Kaur; Shrestha, Shruti; Svintradze, Irakli; Gronberg, Jeffrey; Lange, David; Rebassoo, Finn; Wright, Douglas; Baden, Drew; Calvert, Brian; Eno, Sarah Catherine; Gomez, Jaime; Hadley, Nicholas John; Kellogg, Richard G; Kolberg, Ted; Lu, Ying; Marionneau, Matthieu; Mignerey, Alice; Pedro, Kevin; Peterman, Alison; Skuja, Andris; Temple, Jeffrey; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Bauer, Gerry; Busza, Wit; Cali, Ivan Amos; Chan, Matthew; Di Matteo, Leonardo; Dutta, Valentina; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Kim, Yongsun; Klute, Markus; Lai, Yue Shi; Levin, Andrew; Luckey, Paul David; Ma, Teng; Nahn, Steve; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Stephans, George; Stöckli, Fabian; Sumorok, Konstanty; Velicanu, Dragos; Wolf, Roger; Wyslouch, Bolek; Yang, Mingming; Yilmaz, Yetkin; Yoon, Sungho; Zanetti, Marco; Zhukova, Victoria; Dahmes, Bryan; De Benedetti, Abraham; Gude, Alexander; Haupt, Jason; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Mans, Jeremy; Pastika, Nathaniel; Rusack, Roger; Sasseville, Michael; Singovsky, Alexander; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Cremaldi, Lucien Marcus; Kroeger, Rob; Oliveros, Sandra; Perera, Lalith; Rahmat, Rahmat; Sanders, David A; Summers, Don; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Eads, Michael; Gonzalez Suarez, Rebeca; Keller, Jason; Kravchenko, Ilya; Lazo-Flores, Jose; Malik, Sudhir; Meier, Frank; Snow, Gregory R; Dolen, James; Godshalk, Andrew; Iashvili, Ia; Jain, Supriya; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Wan, Zongru; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Haley, Joseph; Massironi, Andrea; Nash, David; Orimoto, Toyoko; Trocino, Daniele; Wood, Darien; Zhang, Jinzhong; Anastassov, Anton; Hahn, Kristan Allan; Kubik, Andrew; Lusito, Letizia; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Velasco, Mayda; Won, Steven; Berry, Douglas; Brinkerhoff, Andrew; Chan, Kwok Ming; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kolb, Jeff; Lannon, Kevin; Luo, Wuming; Lynch, Sean; Marinelli, Nancy; Morse, David Michael; Pearson, Tessa; Planer, Michael; Ruchti, Randy; Slaunwhite, Jason; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Antonelli, Louis; Bylsma, Ben; Durkin, Lloyd Stanley; Hill, Christopher; Hughes, Richard; Kotov, Khristian; Ling, Ta-Yung; Puigh, Darren; Rodenburg, Marissa; Smith, Geoffrey; Vuosalo, Carl; Winer, Brian L; Wolfe, Homer; Berry, Edmund; Elmer, Peter; Halyo, Valerie; Hebda, Philip; Hegeman, Jeroen; Hunt, Adam; Jindal, Pratima; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Piroué, Pierre; Quan, Xiaohang; Raval, Amita; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zenz, Seth Conrad; Zuranski, Andrzej; Brownson, Eric; Lopez, Angel; Mendez, Hector; Ramirez Vargas, Juan Eduardo; Alagoz, Enver; Benedetti, Daniele; Bolla, Gino; Bortoletto, Daniela; De Mattia, Marco; Everett, Adam; Hu, Zhen; Jones, Matthew; Jung, Kurt; Koybasi, Ozhan; Kress, Matthew; Leonardo, Nuno; Lopes Pegna, David; Maroussov, Vassili; Merkel, Petra; Miller, David Harry; Neumeister, Norbert; Shipsey, Ian; Silvers, David; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Yoo, Hwi Dong; Zablocki, Jakub; Zheng, Yu; Parashar, Neeti; Adair, Antony; Akgun, Bora; Ecklund, Karl Matthew; Geurts, Frank JM; Li, Wei; Michlin, Benjamin; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Zabel, James; Betchart, Burton; Bodek, Arie; Covarelli, Roberto; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Garcia-Bellido, Aran; Goldenzweig, Pablo; Han, Jiyeon; Harel, Amnon; Miner, Daniel Carl; Petrillo, Gianluca; Vishnevskiy, Dmitry; Zielinski, Marek; Bhatti, Anwar; Ciesielski, Robert; Demortier, Luc; Goulianos, Konstantin; Lungu, Gheorghe; Malik, Sarah; Mesropian, Christina; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Lath, Amitabh; Panwalkar, Shruti; Park, Michael; Patel, Rishi; Rekovic, Vladimir; Robles, Jorge; Salur, Sevil; Schnetzer, Steve; Seitz, Claudia; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Cerizza, Giordano; Hollingsworth, Matthew; Rose, Keith; Spanier, Stefan; Yang, Zong-Chang; York, Andrew; Bouhali, Othmane; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Khotilovich, Vadim; Montalvo, Roy; Osipenkov, Ilya; Pakhotin, Yuriy; Perloff, Alexx; Roe, Jeffrey; Safonov, Alexei; Sakuma, Tai; Suarez, Indara; Tatarinov, Aysen; Toback, David; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Kovitanggoon, Kittikul; Lee, Sung Won; Libeiro, Terence; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Sharma, Monika; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Lin, Chuanzhe; Neu, Christopher; Wood, John; Gollapinni, Sowjanya; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sakharov, Alexandre; Belknap, Donald; Borrello, Laura; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Duric, Senka; Friis, Evan; Grothe, Monika; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Klukas, Jeffrey; Lanaro, Armando; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ross, Ian; Sarangi, Tapas; Savin, Alexander; Smith, Wesley H; Swanson, Joshua

2013-12-11

Characteristics of multi-particle production in proton-proton collisions at $\\sqrt{s}$=7 TeV are studied as a function of the charged-particle multiplicity, $N_{ch}$. The produced particles are separated into two classes: those belonging to jets and those belonging to the underlying event. Charged particles are measured with pseudorapidity |η| 0.25 GeV/c. Jets are reconstructed from charged-particles only and required to have $p_T$ > 5 GeV/c. The distributions of jet $p_T$, average $p_T$ of charged particles belonging to the underlying event or to jets, jet rates, and jet shapes are presented as functions of $N_{ch}$ and compared to the predictions of the PYTHIA and HERWIG event generators. Predictions without multi-parton interactions fail completely to describe the $N_{ch}$-dependence observed in the data. For increasing $N_{ch}$, PYTHIA systematically predicts higher jet rates and harder $p_T$ spectra than seen in the data, whereas HERWIG shows the opposite trends. At the highest multiplicity, the data–...

Thromboresistance of functionalized poly(methylmethacrylate): the ...

Indian Academy of Sciences (India)

Thrombogenicity; functional group; poly(methylmethacrylate); surface charge; sulphonate. 1. Introduction ... proteins.2 Thus, the interaction of a polymer with the blood results into the .... adsorption process due to its electrostatic forces. 4.

Prediction of functional sites in proteins using conserved functional group analysis.

Science.gov (United States)

Innis, C Axel; Anand, A Prem; Sowdhamini, R

2004-04-02

A detailed knowledge of a protein's functional site is an absolute prerequisite for understanding its mode of action at the molecular level. However, the rapid pace at which sequence and structural information is being accumulated for proteins greatly exceeds our ability to determine their biochemical roles experimentally. As a result, computational methods are required which allow for the efficient processing of the evolutionary information contained in this wealth of data, in particular that related to the nature and location of functionally important sites and residues. The method presented here, referred to as conserved functional group (CFG) analysis, relies on a simplified representation of the chemical groups found in amino acid side-chains to identify functional sites from a single protein structure and a number of its sequence homologues. We show that CFG analysis can fully or partially predict the location of functional sites in approximately 96% of the 470 cases tested and that, unlike other methods available, it is able to tolerate wide variations in sequence identity. In addition, we discuss its potential in a structural genomics context, where automation, scalability and efficiency are critical, and an increasing number of protein structures are determined with no prior knowledge of function. This is exemplified by our analysis of the hypothetical protein Ydde_Ecoli, whose structure was recently solved by members of the North East Structural Genomics consortium. Although the proposed active site for this protein needs to be validated experimentally, this example illustrates the scope of CFG analysis as a general tool for the identification of residues likely to play an important role in a protein's biochemical function. Thus, our method offers a convenient solution to rapidly and automatically process the vast amounts of data that are beginning to emerge from structural genomics projects.

Marginally bound resonances of charged massive scalar fields in the background of a charged reflecting shell

Energy Technology Data Exchange (ETDEWEB)

Hod, Shahar, E-mail: shaharhod@gmail.com [The Ruppin Academic Center, Emeq Hefer 40250 (Israel); The Hadassah Academic College, Jerusalem 91010 (Israel)

2017-05-10

We study analytically the characteristic resonance spectrum of charged massive scalar fields linearly coupled to a spherically symmetric charged reflecting shell. In particular, we use analytical techniques in order to solve the Klein–Gordon wave equation for the composed charged-shell–charged-massive-scalar-field system. Interestingly, it is proved that the resonant oscillation frequencies of this composed physical system are determined by the characteristic zeroes of the confluent hypergeometric function. Following this observation, we derive a remarkably compact analytical formula for the resonant oscillation frequencies which characterize the marginally-bound charged massive scalar field configurations. The analytically derived resonance spectrum is confirmed by numerical computations.

Electrocatalytic glucose oxidation at gold and gold-carbon nanoparticulate film prepared from oppositely charged nanoparticles

International Nuclear Information System (INIS)

Karczmarczyk, Aleksandra; Celebanska, Anna; Nogala, Wojciech; Sashuk, Volodymyr; Chernyaeva, Olga; Opallo, Marcin

2014-01-01

Graphical abstract: - Highlights: • Gold nanoparticulate film electrodes were prepared by layer-by-layer method from oppositely charged nanoparticles. • Positively charged nanoparticles play dominant role in glucose oxidation in alkaline solution. • Gold and gold-carbon nanoparticulate film electrodes exhibit similar glucose oxidation current and onset potential. - Abstract: Electrocatalytic oxidation of glucose was studied at nanoparticulate gold and gold-carbon film electrodes. These electrodes were prepared by a layer-by-layer method without application of any linker molecules. Gold nanoparticles were stabilized by undecane thiols functionalized by trimethyl ammonium or carboxylate groups, whereas the carbon nanoparticles were covered by phenylsulfonate functionalities. The gold nanoparticulate electrodes were characterized by UV-vis and XPS spectroscopy, atomic force microscopy and voltammetry, before and after heat-treatment. Heat-treatment facilitates the aggregation of the nanoparticles and affects the structure of the film. The comparison of the results obtained with film electrodes prepared from gold nanoparticles with the same charge and with gold-carbon nanoparticulate electrodes, proved that positively charged nanoparticles are responsible for the high electrocatalytic activity, whereas negatively charged ones act rather as a linker of the film

Modeling of charged anisotropic compact stars in general relativity

Energy Technology Data Exchange (ETDEWEB)

Dayanandan, Baiju; Maurya, S.K.; T, Smitha T. [University of Nizwa, Department of Mathematical and Physical Sciences, College of Arts and Science, Nizwa (Oman)

2017-06-15

A charged compact star model has been determined for anisotropic fluid distribution. We have solved the Einstein-Maxwell field equations to construct the charged compact star model by using the radial pressure, the metric function e{sup λ} and the electric charge function. The generic charged anisotropic solution is verified by exploring different physical conditions like causality condition, mass-radius relation and stability of the solution (via the adiabatic index, TOV equations and the Herrera cracking concept). It is observed that the present charged anisotropic compact star model is compatible with the star PSR 1937+21. Moreover, we also presented the EOS ρ = f(p) for the present charged compact star model. (orig.)

Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

International Nuclear Information System (INIS)

Payami, M.

2004-01-01

In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

Differential symptomatology and functioning in borderline personality disorder across age groups.

Science.gov (United States)

Frías, Álvaro; Palma, Carol; Solves, Laia; Martínez, Bárbara; Salvador, Ana

2017-12-01

There is increasing research aimed at addressing whether patients with borderline personality disorder (BPD) may exhibit variations in symptomatology and functioning according to their chronological age. The current study consisted of 169 outpatients diagnosed with BPD, who were divided into four age groups as follows: 16-25 years (n = 41), 26-35 years (n = 43), 36-45 years (n = 45), and 46 and more years (n = 40). Age groups were compared for symptomatology, normal personality traits, psychiatric comorbidities, functioning, and treatment-related features. The younger group had significantly higher levels of physical/verbal aggression and suicide attempts relative to the older group. Conversely, the older group had significantly greater severity of somatization, depression, and anxiety symptoms. In addition, the older group showed significantly greater functional impairment overall and across physical/psychological domains, specifically when compared to the younger group. Overall, these findings may suggest that age-related symptoms should be considered when diagnosing BPD. Also, functional impairments should be the target interventions for older BPD patients. Copyright © 2017 Elsevier B.V. All rights reserved.

Photogeneration of free charge carriers in .pi.-conjugated polymers with bulky side groups

Czech Academy of Sciences Publication Activity Database

Menšík, Miroslav; Jex, M.; Pfleger, Jiří; Jung, J.

2012-01-01

Roč. 404, 24 August (2012), s. 48-55 ISSN 0301-0104 R&D Projects: GA ČR(CZ) GAP205/10/2280; GA MŠk(CZ) OC10007 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : photogeneration of free charge carriers * charge transfer states * localized excitation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.957, year: 2012

Observations of Adolescent Peer Group Interactions as a Function of Within- and Between-Group Centrality Status

Science.gov (United States)

Ellis, Wendy E.; Dumas, Tara M.; Mahdy, Jasmine C.; Wolfe, David A.

2012-01-01

Observations of adolescent (n = 258; M age = 15.45) peer group triads (n = 86) were analyzed to identify conversation and interaction styles as a function of within-group and between-group centrality status. Group members' discussions about hypothetical dilemmas were coded for agreements, disagreements, commands, and opinions. Interactions during…

The 4-pyridylmethyl ester as a protecting group for glutamic and aspartic acids: 'flipping' peptide charge states for characterization by positive ion mode ESI-MS.

Science.gov (United States)

Garapati, Sriramya; Burns, Colin S

2014-03-01

Use of the 4-pyridylmethyl ester group for side-chain protection of glutamic acid residues in solid-phase peptide synthesis enables switching of the charge state of a peptide from negative to positive, thus making detection by positive ion mode ESI-MS possible. The pyridylmethyl ester moiety is readily removed from peptides in high yield by hydrogenation. Combining the 4-pyridylmethyl ester protecting group with benzyl ester protection reduces the number of the former needed to produce a net positive charge and allows for purification by RP HPLC. This protecting group is useful in the synthesis of highly acidic peptide sequences, which are often beset by problems with purification by standard RP HPLC and characterization by ESI-MS. Copyright © 2014 European Peptide Society and John Wiley & Sons, Ltd.

Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

KAUST Repository

Yang, Bing

2014-12-04

Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism.

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

Energy Technology Data Exchange (ETDEWEB)

Rak, Zs.; Rost, C. M.; Lim, M.; Maria, J.-P.; Brenner, D. W. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 (United States); Sarker, P.; Toher, C.; Curtarolo, S. [Department of Mechanical Engineering and Materials Science and Center for Materials Genomics, Duke University, Durham, North Carolina 27708 (United States)

2016-09-07

Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg{sub 0.1}Co{sub 0.1}Ni{sub 0.1}Cu{sub 0.1}Zn{sub 0.1})O{sub 0.5}, termed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and to probe whether simple expressions may exist that predict stability. The calculations predict that the average lattice constants of the ternary structures provide good approximations to that of the random structures. For J14, Bader charges are transferable between the binary, ternary, and random structures. For J14 + Sc and J14 + Li, average Bader charges in the entropic structures can be estimated from the ternary compositions. Addition of Sc to J14 reduces the majority of Cu, which show large displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent with experiment, and oxidizes some of Co as well as some of Ni and Cu. The Bader charges and spin-resolved density of states (DOS) for Co{sup +3} in J14 + Li are very different from Co{sup +2}, while for Cu and Ni the Bader charges form continuous distributions and the two DOS are similar for the two oxidation states. Experimental detection of different oxidation states may therefore be challenging for Cu and Ni compared to Co. Based on these results, empirical stability parameters for these entropic oxides may be more complicated than those for non-oxide entropic solids.

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

Science.gov (United States)

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.

Effective charge of energetic ions in metals

International Nuclear Information System (INIS)

Kitagawa, M.; Brandt, W.

1983-01-01

The effective charge of energetic ion, as derived from stopping power of metals, is calculated by use of a dielectronic-response function method. The electronic distribution in the ion is described through the variational principle in a statistical approximation. The dependences of effective charge on the ion velocity, atomic number and r/sub s/-value of metal are derived at the low-velocity region. The effective charge becomes larger than the real charge of ion due to the close collisions. We obtain the quasi-universal equation of the fractional effective electron number of ion as a function of the ratio between the ionic size and the minimum distance approach. The comparsion between theoretical and experimental results of the effective charge is performed for the cases of N ion into Au, C and Al. We also discuss the equipartition rule of partially ionized ion at the high-velocity region

Executive function in different groups of university students

OpenAIRE

Prosen, Simona; Smrtnik Vitulić, Helena

2015-01-01

The present study analyses the executive function (EF) skills of 369 students of primary education (n = 116), preschool education (n = 72), social pedagogy (n = 54), and biology (n = 128). It explores how the different groups of students use selected executive skills and whether there are any differences between the groups in this respect. Eleven EF skills were self-assessed using the Executive Skills Questionnaire for Students (Dawson & Guare, 2010). All of the groups of students experien...

Synthesis, radiometric determination of functional groups, complexation

International Nuclear Information System (INIS)

Pompe, S.; Bubner, M.; Schmeide, K.; Heise, K.H.; Bernhard, G.; Nitsche, H.

2000-01-01

The interaction behavior of humic acids with uranium(VI) and the influence of humic substances on the migration behavior of uranium was investigated. A main focus of this work was the synthesis of four different humic acid model substances and their characterization and comparison to the natural humic acid from Aldrich. A radiometric method for the determination of humic acid functional groups was applied in addition to conventional methods for the determination of the functionality of humic acids. The humic acid model substances show functional and structural properties comparable to natural humic acids. Modified humic acids with blocked phenolic OH were synthesized to determine the influence of phenolic OH groups on the complexation behavior of humic acids. A synthesis method for 14 C-labeled humic acids with high specific activity was developed. The complexation behavior of synthetic and natural humic acids with uranium(VI) was investigated by X-ray absorption spectroscopy, laser-induced fluorescence spectroscopy and FTIR spectroscopy. The synthetic model substances show an interaction behavior with uranium(VI) that is comparable to natural humic acids. This points to the fact that the synthetic humic acids simulate the functionality of their natural analogues very well. For the first time the influence of phenolic OH groups on the complexation behavior of humic acids was investigated by applying a modified humic acid with blocked phenolic OH groups. The formation of a uranyl hydroxy humate complex was identified by laserspectroscopic investigations of the complexation of Aldrich humic acid with uranium(VI) at pH 7. The migration behavior of uranium in a sandy aquifer system rich is humic substances was investigated in column experiments. A part of uranium migrates non-retarded through the sediment, bound to humic colloids. The uranium migration behavior is strongly influenced by the kinetically controlled interaction processes of uranium with the humic colloids

Electron energy distribution function, effective electron temperature, and dust charge in the temporal afterglow of a plasma

International Nuclear Information System (INIS)

Denysenko, I. B.; Azarenkov, N. A.; Kersten, H.

2016-01-01

Analytical expressions describing the variation of electron energy distribution function (EEDF) in an afterglow of a plasma are obtained. Especially, the case when the electron energy loss is mainly due to momentum-transfer electron-neutral collisions is considered. The study is carried out for different EEDFs in the steady state, including Maxwellian and Druyvesteyn distributions. The analytical results are not only obtained for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy but also for the case when the collisions are a power function of electron energy. Using analytical expressions for the EEDF, the effective electron temperature and charge of the dust particles, which are assumed to be present in plasma, are calculated for different afterglow durations. An analytical expression for the rate describing collection of electrons by dust particles for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy is also derived. The EEDF profile and, as a result, the effective electron temperature and dust charge are sufficiently different in the cases when the rate for momentum-transfer electron-neutral collisions is independent on electron energy and when the rate is a power function of electron energy.

Study of the action of blast deck charge in rocky soils

Directory of Open Access Journals (Sweden)

Boiko V.V.

2017-04-01

Full Text Available Blasting (B in the industry, including the mining extraction of minerals, are carried out mostly with the use of blasthole charges that systematically distributed on the block that is undermined, by individual groups. The latter are blasted according to the scheme of short-delay firing (SDF through the intervals that are accepted not less than 20 Ms. Thus, the seismic effect of group charge explosion, consisting of individual blasthole charges and that actually is a group located charge determined by the formula of concentrated charge. Blast deck charges are effectively used in the driving of the trenches in the mining, formation of screens and cracks near the security objects. Only this method of performing blasting allows to define seismic effect in the transition from one diameter of a charge to another, as well as to determine the actual number of detonated charges in one group, which may differ from the calculated in drilling and blasting project. The work analyzes the physical essence of processes happened while blasting of blast deck charges. The effect of the orientation of the seismic action of blasting of blast deck charges towards the allocation line of charges is investigated. The results of generalized dependence of the speed of the displacement of the ground by the blast parameters and epicentral distance are obtained. We demonstrate with specific examples that blast deck charges that blasting simultaneously make a major chain of the career massive explosions at mining. Keywords: seismic fluctuations; the number of charges; the interaction of charges; the distance between the charges; the coefficients of the seismicity and the attenuation of the intensity of the waves; the unit charge; blast deck and blasthole charges; phase shifting; effective charge.

Emulsifier-free emulsion polymerization produces highly charged, monodisperse particles for near infrared photonic crystals.

Science.gov (United States)

Reese, Chad E; Asher, Sanford A

2002-04-01

We have developed emulsifier-free, emulsion polymerization recipes for the synthesis of highly charged, monodisperse latex particles of diameters between 500 and 1100 nm. These latexes consist of poly[styrene-(co-2-hydroxyethyl methacrylate)] spherical particles whose surfaces are functionalized with sulfate and carboxylic acid groups. These highly charged, monodisperse particles readily self-assemble into robust, three-dimensionally ordered crystalline colloidal array photonic crystals that Bragg diffract light in the near infrared spectral region. By altering the particle number density, the diffraction wavelength can be tuned from approximately 1000 to approximately 4000 nm.

Composite space charge density functions for the calculation of gamma sensitivity of self-powered neutron detectors, using Warren's model

Science.gov (United States)

Mahant, A. K.; Rao, P. S.; Misra, S. C.

1994-07-01

In the calculational model developed by Warren and Shah for the computation of the gamma sensitivity ( Sγ) it has been observed that the computed Sγ value is quite sensitive to the space charge distribution function assumed for the insulator region and the energy of the gamma photons. The Sγ of SPNDs with Pt, Co and V emitters (manufactured by Thermocoax, France) has been measured at 60Co photon energy and a good correlation between the measured and computed values has been obtained using a composite space charge density function (CSCD), the details of which are presented in this paper. The arguments are extended for evaluating the Sγ values of several SPNDs for which Warren and Shah reported the measured values for a prompt fission gamma spectrum obtained in a swimming pool reactor. These results are also discussed.

Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

Directory of Open Access Journals (Sweden)

M. Payami

2003-12-01

Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

Model parameters for representative wetland plant functional groups

Science.gov (United States)

Williams, Amber S.; Kiniry, James R.; Mushet, David M.; Smith, Loren M.; McMurry, Scott T.; Attebury, Kelly; Lang, Megan; McCarty, Gregory W.; Shaffer, Jill A.; Effland, William R.; Johnson, Mari-Vaughn V.

2017-01-01

Wetlands provide a wide variety of ecosystem services including water quality remediation, biodiversity refugia, groundwater recharge, and floodwater storage. Realistic estimation of ecosystem service benefits associated with wetlands requires reasonable simulation of the hydrology of each site and realistic simulation of the upland and wetland plant growth cycles. Objectives of this study were to quantify leaf area index (LAI), light extinction coefficient (k), and plant nitrogen (N), phosphorus (P), and potassium (K) concentrations in natural stands of representative plant species for some major plant functional groups in the United States. Functional groups in this study were based on these parameters and plant growth types to enable process-based modeling. We collected data at four locations representing some of the main wetland regions of the United States. At each site, we collected on-the-ground measurements of fraction of light intercepted, LAI, and dry matter within the 2013–2015 growing seasons. Maximum LAI and k variables showed noticeable variations among sites and years, while overall averages and functional group averages give useful estimates for multisite simulation modeling. Variation within each species gives an indication of what can be expected in such natural ecosystems. For P and K, the concentrations from highest to lowest were spikerush (Eleocharis macrostachya), reed canary grass (Phalaris arundinacea), smartweed (Polygonum spp.), cattail (Typha spp.), and hardstem bulrush (Schoenoplectus acutus). Spikerush had the highest N concentration, followed by smartweed, bulrush, reed canary grass, and then cattail. These parameters will be useful for the actual wetland species measured and for the wetland plant functional groups they represent. These parameters and the associated process-based models offer promise as valuable tools for evaluating environmental benefits of wetlands and for evaluating impacts of various agronomic practices in

First-Principles Momentum Dependent Local Ansatz Approach to the Momentum Distribution Function in Iron-Group Transition Metals

Science.gov (United States)

Kakehashi, Yoshiro; Chandra, Sumal

2017-03-01

The momentum distribution function (MDF) bands of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz wavefunction method. It is found that the MDF for d electrons show a strong momentum dependence and a large deviation from the Fermi-Dirac distribution function along high-symmetry lines of the first Brillouin zone, while the sp electrons behave as independent electrons. In particular, the deviation in bcc Fe (fcc Ni) is shown to be enhanced by the narrow eg (t2g) bands with flat dispersion in the vicinity of the Fermi level. Mass enhancement factors (MEF) calculated from the jump on the Fermi surface are also shown to be momentum dependent. Large mass enhancements of Mn and Fe are found to be caused by spin fluctuations due to d electrons, while that for Ni is mainly caused by charge fluctuations. Calculated MEF are consistent with electronic specific heat data as well as recent angle resolved photoemission spectroscopy data.

Jet and underlying event properties as a function of charged-particle multiplicity in proton-proton collisions at sqrt(s) = 7 TeV

Energy Technology Data Exchange (ETDEWEB)

Chatrchyan, Serguei; et al.,

2013-12-17

Characteristics of multi-particle production in proton-proton collisions at sqrt(s) = 7 TeV are studied as a function of the charged-particle multiplicity, N[ch]. The produced particles are separated into two classes: those belonging to jets and those belonging to the underlying event. Charged particles are measured with pseudorapidity abs(eta) < 2.4 and transverse momentum pt > 0.25 GeV. Jets are reconstructed from charged-particles only and required to have pt > 5 GeV. The distributions of jet pt, average pt of charged particles belonging to the underlying event or to jets, jet rates, and jet shapes are presented as functions of N[ch] and compared to the predictions of the PYTHIA and HERWIG event generators. Predictions without multi-parton interactions fail completely to describe the N[ch]-dependence observed in the data. For increasing N[ch], PYTHIA systematically predicts higher jet rates and harder pt spectra than seen in the data, whereas HERWIG shows the opposite trends. At the highest multiplicity, the data-model agreement is worse for most observables, indicating the need for further tuning and/or new model ingredients.

Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond

Science.gov (United States)

Löfgren, Robin; Pawar, Ravinder; Öberg, Sven; Larsson, J. Andreas

2018-02-01

Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of the opposite sign, which makes slab supercells problematic because of an arbitrary dependence on the vacuum thickness. In this work, we test the method of using neutral supercells through the use of a substitutional electron donor (acceptor) to describe charged systems. We use density functional theory (DFT) to compare the effects of charging the well-studied NV-center in diamond by a substitutional donor nitrogen. We investigate the influence of the donor-N on the NV-center properties as a function of the distance between them, and find that they converge toward those obtained when adding an electron. We analyze the spin density and conclude that the donor-N has a zero magnetic moment, and thus, will not be seen in electron spin resonance. We validate our DFT energies through comparison to GW simulations. Charging the NV-center with a substitutional donor-N enables accurate calculations of slabs, without the ambiguity of using charged supercells. Implantation of donor-N atoms opens up the possibility to engineer NV-centers with the desired charge state for future ICT and sensor applications.

Renormalization group, principle of invariance and functional automodelity

International Nuclear Information System (INIS)

Shirkov, D.V.

1981-01-01

There exists a remarkable identity of functional equations describing the property of functional automodelity in diverse branches of physics: renormalization group equations in quantum field theory, functional equations of the invariance principle of the one-dimensional transport theory and some others. The origin of this identity is investigated. It is shown that the structure of these equations reflects the simple and general property of transitivity with respect to the way of fixatio of initial on effective degrees of freedom [ru

Capillary electrophoresis of covalently functionalized single-chirality carbon nanotubes.

Science.gov (United States)

He, Pingli; Meany, Brendan; Wang, Chunyan; Piao, Yanmei; Kwon, Hyejin; Deng, Shunliu; Wang, YuHuang

2017-07-01

We demonstrate the separation of chirality-enriched single-walled carbon nanotubes (SWCNTs) by degree of surface functionalization using high-performance CE. Controlled amounts of negatively charged and positively charged functional groups were attached to the sidewall of chirality-enriched SWCNTs through covalent functionalization using 4-carboxybenzenediazonium tetrafluoroborate or 4-diazo-N,N-diethylaniline tetrafluoroborate, respectively. Surfactant- and pH-dependent studies confirmed that under conditions that minimized ionic screening effects, separation of these functionalized SWCNTs was strongly dependent on the surface charge density introduced through covalent surface chemistry. For both heterogeneous mixtures and single-chirality-enriched samples, covalently functionalized SWCNTs showed substantially increased peak width in electropherogram spectra compared to nonfunctionalized SWCNTs, which can be attributed to a distribution of surface charges along the functionalized nanotubes. Successful separation of functionalized single-chirality SWCNTs by functional density was confirmed with UV-Vis-NIR absorption and Raman scattering spectroscopies of fraction collected samples. These results suggest a high degree of structural heterogeneity in covalently functionalized SWCNTs, even for chirality-enriched samples, and show the feasibility of applying CE for high-performance separation of nanomaterials based on differences in surface functional density. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Charge correlations as a probe of nuclear disassembly

International Nuclear Information System (INIS)

Kreutz, P.; Pochodzalla, J.; Schuettauf, A.; Tucholski, A.; Bouissou, P.; Leray, S.; Seidel, W.; Begemann-Blaich, M.; Hubele, J.; Kunde, G.J.; Lindenstruth, V.; Liu, Z.; Lynen, U.; Meijer, R.J.; Milkau, U.; Mueller, W.F.J.; Ogilvie, C.A.; Sann, H.; Trautmann, W.

1992-03-01

We have studied multi-fragment decays of Au projectiles after collision with C, Al, Cu and Pb targets at a bombarding energy of 600 MeV/nucleon. We examine the correlations between the charges emitted in these reactions. These correlations are given as a function of the total charge in bound fragments, Z bound , at forward angles, which is a measure of the violence of the collision and can be related to the impact parameter. The charge distributions have been fit by a power law and the extracted τ parameter exhibits a minimum as a function of Z bound . We observe a strong reduction in the maximum charge, Z max , of the event with decreasing Z bound . For those events where Z max is less than half Z bound , the relative sizes of the two largest charges within the event cover the full spectrum of possibilities. The charge-Dalitz plots indicate that the multi-fragmentation events are not an extension of symmetric fission reactions. The event-by-event charge moments are examined to measure the size of the charge fluctuations. All of the charge correlations are independent of the target when plotted as a function of Z bound . The results are compared to both nuclear statistical and percolation calculations. The model predictions differ from each other, establishing that the observables are sensitive to how the available phase space is populated. The sequential nuclear model predicts too asymmetric a decay, while the simultaneous model predicts too symmetrical a break-up. The percolation model, which was adjusted to reproduce the mean multiplicity of fragments and the size of Z max , correctly predicts the charge fluctuations. (orig.)

The CHARGE Association: Implications for Teachers.

Science.gov (United States)

Jones, Thomas W.; Dunne, Michele T.

1988-01-01

CHARGE association is described as a diagnostic label for a group of congenital malformations, including coloboma, heart defects, atresia choanae, retarded postnatal growth/central nervous system defects, genital hypoplasia, and ear deformities. Etiology and characteristics of the CHARGE association are discussed, along with implications for…

Resolving Microzooplankton Functional Groups In A Size-Structured Planktonic Model

Science.gov (United States)

Taniguchi, D.; Dutkiewicz, S.; Follows, M. J.; Jahn, O.; Menden-Deuer, S.

2016-02-01

Microzooplankton are important marine grazers, often consuming a large fraction of primary productivity. They consist of a great diversity of organisms with different behaviors, characteristics, and rates. This functional diversity, and its consequences, are not currently reflected in large-scale ocean ecological simulations. How should these organisms be represented, and what are the implications for their biogeography? We develop a size-structured, trait-based model to characterize a diversity of microzooplankton functional groups. We compile and examine size-based laboratory data on the traits, revealing some patterns with size and functional group that we interpret with mechanistic theory. Fitting the model to the data provides parameterizations of key rates and properties, which we employ in a numerical ocean model. The diversity of grazing preference, rates, and trophic strategies enables the coexistence of different functional groups of micro-grazers under various environmental conditions, and the model produces testable predictions of the biogeography.

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

Science.gov (United States)

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.

An algebraic approach for a charged particle in a certain magnetic field

International Nuclear Information System (INIS)

Setare, Mohammad R; Olfati, Ghafar

2007-01-01

The properties of the charged particle in a certain varying magnetic field are outlined. A realization of the creation and annihilation operators for the wavefunctions is studied. It is shown that these operators satisfy the commutation relation of an SU(1,1) group. The closed analytical expressions for the matrix elements of different function ρ and ρ(d/dρ) are evaluated

Unique determination of the effective potential in terms of renormalization group functions

International Nuclear Information System (INIS)

Chishtie, F. A.; Hanif, T.; McKeon, D. G. C.; Steele, T. G.

2008-01-01

The perturbative effective potential V in the massless λφ 4 model with a global O(N) symmetry is uniquely determined to all orders by the renormalization group functions alone when the Coleman-Weinberg renormalization condition (d 4 V/dφ 4 )| φ=μ =λ is used, where μ represents the renormalization scale. Systematic methods are developed to express the n-loop effective potential in the Coleman-Weinberg scheme in terms of the known n-loop minimal-subtraction (MS) renormalization group functions. Moreover, it also proves possible to sum the leading- and subsequent-to-leading-logarithm contributions to V. An essential element of this analysis is a conversion of the renormalization group functions in the Coleman-Weinberg scheme to the renormalization group functions in the MS scheme. As an example, the explicit five-loop effective potential is obtained from the known five-loop MS renormalization group functions and we explicitly sum the leading-logarithm, next-to-leading-logarithm, and further subleading-logarithm contributions to V. Extensions of these results to massless scalar QED are also presented. Because massless scalar QED has two couplings, conversion of the renormalization group functions from the MS scheme to the Coleman-Weinberg scheme requires the use of multiscale renormalization group methods.

Photoinduced charge and energy transfer in phthalocyanine-functionalized gold nanoparticles

NARCIS (Netherlands)

Kotiaho, Anne; Lahtinen, Riikka; Efimov, Alexander; Metsberg, Hanna Kaisa; Sariola, Essi; Lehtivuori, Heli; Tkachenko, Nikolai V.; Lemmetyinen, Helge

2010-01-01

Photoinduced processes in phthalocyanine-functionalized gold nanoparticles (Pc-AuNPs) have been investigated by spectroscopic measurements. The metal-free phthalocyanines used have two linkers with thioacetate groups for bonding to the gold nanoparticle surface, and the attachment was achieved using

Pore structure and function of synthetic nanopores with fixed charges: tip shape and rectification properties

Energy Technology Data Exchange (ETDEWEB)

RamIrez, Patricio [Departament de Fisica Aplicada, Universitat Politecnica de Valencia, E-46022 Valencia (Spain); Apel, Pavel Yu [Flerov Laboratory of Nuclear Reactions, Joint Institute for Nuclear Research, Joliot-Curie street 6, 141980 Dubna (Russian Federation); Cervera, Javier; Mafe, Salvador [Departament de Fisica de la Terra i Termodinamica, Universitat de Valencia, E-46100 Burjassot (Spain)], E-mail: patraho@fis.upv.es

2008-08-06

We present a complete theoretical study of the relationship between the structure (tip shape and dimensions) and function (selectivity and rectification) of asymmetric nanopores on the basis of previous experimental studies. The theoretical model uses a continuum approach based on the Nernst-Planck equations. According to our results, the nanopore transport properties, such as current-voltage (I-V) characteristics, conductance, rectification ratio, and selectivity, are dictated mainly by the shape of the pore tip (we have distinguished bullet-like, conical, trumpet-like, and hybrid shapes) and the concentration of pore surface charges. As a consequence, the nanopore performance in practical applications will depend not only on the base and tip openings but also on the pore shape. In particular, we show that the pore opening dimensions estimated from the pore conductance can be very different, depending on the pore shape assumed. The results obtained can also be of practical relevance for the design of nanopores, nanopipettes, and nanoelectrodes, where the electrical interactions between the charges attached to the nanostructure and the mobile charges confined in the reduced volume of the inside solution dictate the device performance in practical applications. Because single tracks are the elementary building blocks for nanoporous membranes, the understanding and control of their individual properties should also be crucial in protein separation, water desalination, and bio-molecule detection using arrays of identical nanopores.

Pore structure and function of synthetic nanopores with fixed charges: tip shape and rectification properties

International Nuclear Information System (INIS)

RamIrez, Patricio; Apel, Pavel Yu; Cervera, Javier; Mafe, Salvador

2008-01-01

We present a complete theoretical study of the relationship between the structure (tip shape and dimensions) and function (selectivity and rectification) of asymmetric nanopores on the basis of previous experimental studies. The theoretical model uses a continuum approach based on the Nernst-Planck equations. According to our results, the nanopore transport properties, such as current-voltage (I-V) characteristics, conductance, rectification ratio, and selectivity, are dictated mainly by the shape of the pore tip (we have distinguished bullet-like, conical, trumpet-like, and hybrid shapes) and the concentration of pore surface charges. As a consequence, the nanopore performance in practical applications will depend not only on the base and tip openings but also on the pore shape. In particular, we show that the pore opening dimensions estimated from the pore conductance can be very different, depending on the pore shape assumed. The results obtained can also be of practical relevance for the design of nanopores, nanopipettes, and nanoelectrodes, where the electrical interactions between the charges attached to the nanostructure and the mobile charges confined in the reduced volume of the inside solution dictate the device performance in practical applications. Because single tracks are the elementary building blocks for nanoporous membranes, the understanding and control of their individual properties should also be crucial in protein separation, water desalination, and bio-molecule detection using arrays of identical nanopores

Pore structure and function of synthetic nanopores with fixed charges: tip shape and rectification properties.

Science.gov (United States)

Ramírez, Patricio; Apel, Pavel Yu; Cervera, Javier; Mafé, Salvador

2008-08-06

We present a complete theoretical study of the relationship between the structure (tip shape and dimensions) and function (selectivity and rectification) of asymmetric nanopores on the basis of previous experimental studies. The theoretical model uses a continuum approach based on the Nernst-Planck equations. According to our results, the nanopore transport properties, such as current-voltage (I-V) characteristics, conductance, rectification ratio, and selectivity, are dictated mainly by the shape of the pore tip (we have distinguished bullet-like, conical, trumpet-like, and hybrid shapes) and the concentration of pore surface charges. As a consequence, the nanopore performance in practical applications will depend not only on the base and tip openings but also on the pore shape. In particular, we show that the pore opening dimensions estimated from the pore conductance can be very different, depending on the pore shape assumed. The results obtained can also be of practical relevance for the design of nanopores, nanopipettes, and nanoelectrodes, where the electrical interactions between the charges attached to the nanostructure and the mobile charges confined in the reduced volume of the inside solution dictate the device performance in practical applications. Because single tracks are the elementary building blocks for nanoporous membranes, the understanding and control of their individual properties should also be crucial in protein separation, water desalination, and bio-molecule detection using arrays of identical nanopores.

Density functional theory of the electrical double layer: the RFD functional

International Nuclear Information System (INIS)

Gillespie, Dirk; Valisko, Monika; Boda, Dezso

2005-01-01

Density functional theory (DFT) of electrolytes is applied to the electrical double layer under a wide range of conditions. The ions are charged, hard spheres of different size and valence, and the wall creating the double layer is uncharged, weakly charged, and strongly charged. Under all conditions, the density and electrostatic potential profiles calculated using the recently proposed RFD electrostatic functional (Gillespie et al 2002 J. Phys.: Condens. Matter 14 12129; 2003 Phys. Rev. E 68 031503) compare well to Monte Carlo simulations. When the wall is strongly charged, the RFD functional results agree with the results of a simpler perturbative electrostatic DFT, but the two functionals' results qualitatively disagree when the wall is uncharged or weakly charged. The RFD functional reproduces these phenomena of weakly charged double layers. It also reproduces bulk thermodynamic quantities calculated from pair correlation functions

Relativistic charged Bose gas

International Nuclear Information System (INIS)

Hines, D.F.; Frankel, N.E.

1979-01-01

The charged Bose has been previously studied as a many body problem of great intrinsic interest which can also serve as a model of some real physical systems, for example, superconductors, white dwarf stars and neutron stars. In this article the excitation spectrum of a relativistic spin-zero charged Bose gas is obtained in a dielectric response formulation. Relativity introduces a dip in the spectrum and consequences of this dip for the thermodynamic functions are discussed

A minimalist functional group (MFG) approach for surrogate fuel formulation

KAUST Repository

Abdul Jameel, Abdul Gani

2018-03-20

Surrogate fuel formulation has drawn significant interest due to its relevance towards understanding combustion properties of complex fuel mixtures. In this work, we present a novel approach for surrogate fuel formulation by matching target fuel functional groups, while minimizing the number of surrogate species. Five key functional groups; paraffinic CH, paraffinic CH, paraffinic CH, naphthenic CH–CH and aromatic C–CH groups in addition to structural information provided by the Branching Index (BI) were chosen as matching targets. Surrogates were developed for six FACE (Fuels for Advanced Combustion Engines) gasoline target fuels, namely FACE A, C, F, G, I and J. The five functional groups present in the fuels were qualitatively and quantitatively identified using high resolution H Nuclear Magnetic Resonance (NMR) spectroscopy. A further constraint was imposed in limiting the number of surrogate components to a maximum of two. This simplifies the process of surrogate formulation, facilitates surrogate testing, and significantly reduces the size and time involved in developing chemical kinetic models by reducing the number of thermochemical and kinetic parameters requiring estimation. Fewer species also reduces the computational expenses involved in simulating combustion in practical devices. The proposed surrogate formulation methodology is denoted as the Minimalist Functional Group (MFG) approach. The MFG surrogates were experimentally tested against their target fuels using Ignition Delay Times (IDT) measured in an Ignition Quality Tester (IQT), as specified by the standard ASTM D6890 methodology, and in a Rapid Compression Machine (RCM). Threshold Sooting Index (TSI) and Smoke Point (SP) measurements were also performed to determine the sooting propensities of the surrogates and target fuels. The results showed that MFG surrogates were able to reproduce the aforementioned combustion properties of the target FACE gasolines across a wide range of conditions

A minimalist functional group (MFG) approach for surrogate fuel formulation

KAUST Repository

Abdul Jameel, Abdul Gani; Naser, Nimal; Issayev, Gani; Touitou, Jamal; Ghosh, Manik Kumer; Emwas, Abdul-Hamid M.; Farooq, Aamir; Dooley, Stephen; Sarathy, Mani

2018-01-01

Surrogate fuel formulation has drawn significant interest due to its relevance towards understanding combustion properties of complex fuel mixtures. In this work, we present a novel approach for surrogate fuel formulation by matching target fuel functional groups, while minimizing the number of surrogate species. Five key functional groups; paraffinic CH, paraffinic CH, paraffinic CH, naphthenic CH–CH and aromatic C–CH groups in addition to structural information provided by the Branching Index (BI) were chosen as matching targets. Surrogates were developed for six FACE (Fuels for Advanced Combustion Engines) gasoline target fuels, namely FACE A, C, F, G, I and J. The five functional groups present in the fuels were qualitatively and quantitatively identified using high resolution H Nuclear Magnetic Resonance (NMR) spectroscopy. A further constraint was imposed in limiting the number of surrogate components to a maximum of two. This simplifies the process of surrogate formulation, facilitates surrogate testing, and significantly reduces the size and time involved in developing chemical kinetic models by reducing the number of thermochemical and kinetic parameters requiring estimation. Fewer species also reduces the computational expenses involved in simulating combustion in practical devices. The proposed surrogate formulation methodology is denoted as the Minimalist Functional Group (MFG) approach. The MFG surrogates were experimentally tested against their target fuels using Ignition Delay Times (IDT) measured in an Ignition Quality Tester (IQT), as specified by the standard ASTM D6890 methodology, and in a Rapid Compression Machine (RCM). Threshold Sooting Index (TSI) and Smoke Point (SP) measurements were also performed to determine the sooting propensities of the surrogates and target fuels. The results showed that MFG surrogates were able to reproduce the aforementioned combustion properties of the target FACE gasolines across a wide range of conditions

Plant functional group classifications and a generalized hierarchical ...

African Journals Online (AJOL)

Yomi

2010-12-27

Dec 27, 2010 ... functional traits ranging from the molecular to the biospherical level, and operating on ... Many researchers have discussed landscape dynamics ... concept groups plant species into distinct clusters accor- ..... simulations. Ecol.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji

2011-03-08

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji; Sears, John S.; Brédas, Jean-Luc

2011-01-01

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

Annealed Scaling for a Charged Polymer

International Nuclear Information System (INIS)

Caravenna, F.; Hollander, F. den; Pétrélis, N.; Poisat, J.

2016-01-01

This paper studies an undirected polymer chain living on the one-dimensional integer lattice and carrying i.i.d. random charges. Each self-intersection of the polymer chain contributes to the interaction Hamiltonian an energy that is equal to the product of the charges of the two monomers that meet. The joint probability distribution for the polymer chain and the charges is given by the Gibbs distribution associated with the interaction Hamiltonian. The focus is on the annealed free energy per monomer in the limit as the length of the polymer chain tends to infinity. We derive a spectral representation for the free energy and use this to prove that there is a critical curve in the parameter plane of charge bias versus inverse temperature separating a ballistic phase from a subballistic phase. We show that the phase transition is first order. We prove large deviation principles for the laws of the empirical speed and the empirical charge, and derive a spectral representation for the associated rate functions. Interestingly, in both phases both rate functions exhibit flat pieces, which correspond to an inhomogeneous strategy for the polymer to realise a large deviation. The large deviation principles in turn lead to laws of large numbers and central limit theorems. We identify the scaling behaviour of the critical curve for small and for large charge bias. In addition, we identify the scaling behaviour of the free energy for small charge bias and small inverse temperature. Both are linked to an associated Sturm-Liouville eigenvalue problem. A key tool in our analysis is the Ray-Knight formula for the local times of the one-dimensional simple random walk. This formula is exploited to derive a closed form expression for the generating function of the annealed partition function, and for several related quantities. This expression in turn serves as the starting point for the derivation of the spectral representation for the free energy, and for the scaling theorems

Annealed Scaling for a Charged Polymer

Energy Technology Data Exchange (ETDEWEB)

Caravenna, F., E-mail: francesco.caravenna@unimib.it [Università degli Studi di Milano-Bicocca, Dipartimento di Matematica e Applicazioni (Italy); Hollander, F. den, E-mail: denholla@math.leidenuniv.nl [Leiden University, Mathematical Institute (Netherlands); Pétrélis, N., E-mail: nicolas.petrelis@univ-nantes.fr [Université de Nantes, Laboratoire de Mathématiques Jean Leray UMR 6629 (France); Poisat, J., E-mail: poisat@ceremade.dauphine.fr [Université Paris-Dauphine, PSL Research University, CEREMADE, UMR 7534 (France)

2016-03-15

This paper studies an undirected polymer chain living on the one-dimensional integer lattice and carrying i.i.d. random charges. Each self-intersection of the polymer chain contributes to the interaction Hamiltonian an energy that is equal to the product of the charges of the two monomers that meet. The joint probability distribution for the polymer chain and the charges is given by the Gibbs distribution associated with the interaction Hamiltonian. The focus is on the annealed free energy per monomer in the limit as the length of the polymer chain tends to infinity. We derive a spectral representation for the free energy and use this to prove that there is a critical curve in the parameter plane of charge bias versus inverse temperature separating a ballistic phase from a subballistic phase. We show that the phase transition is first order. We prove large deviation principles for the laws of the empirical speed and the empirical charge, and derive a spectral representation for the associated rate functions. Interestingly, in both phases both rate functions exhibit flat pieces, which correspond to an inhomogeneous strategy for the polymer to realise a large deviation. The large deviation principles in turn lead to laws of large numbers and central limit theorems. We identify the scaling behaviour of the critical curve for small and for large charge bias. In addition, we identify the scaling behaviour of the free energy for small charge bias and small inverse temperature. Both are linked to an associated Sturm-Liouville eigenvalue problem. A key tool in our analysis is the Ray-Knight formula for the local times of the one-dimensional simple random walk. This formula is exploited to derive a closed form expression for the generating function of the annealed partition function, and for several related quantities. This expression in turn serves as the starting point for the derivation of the spectral representation for the free energy, and for the scaling theorems

Bactericidal and Hemocompatible Coating via the Mixed-Charged Copolymer.

Science.gov (United States)

Fan, Xiao-Li; Hu, Mi; Qin, Zhi-Hui; Wang, Jing; Chen, Xia-Chao; Lei, Wen-Xi; Ye, Wan-Ying; Jin, Qiao; Ren, Ke-Feng; Ji, Jian

2018-03-28

Cationic antibacterial coating based on quaternary ammonium compounds, with an efficient and broad spectrum bactericidal property, has been widely used in various fields. However, the high density of positive charges tends to induce weak hemocompatibility, which hinders the application of the cationic antibacterial coating in blood-contacting devices and implants. It has been reported that a negatively charged surface can reduce blood coagulation, showing improved hemocompatibility. Here, we describe a strategy to combine the cationic and anionic groups by using mixed-charged copolymers. The copolymers of poly (quaternized vinyl pyridine- co- n-butyl methacrylate- co-methacrylate acid) [P(QVP- co- nBMA- co-MAA)] were synthesized through free radical copolymerization. The cationic group of QVP, the anionic group of MAA, and the hydrophobic group of nBMA were designed to provide bactericidal capability, hemocompatibility, and coating stability, respectively. Our findings show that the hydrophilicity of the copolymer coating increased, and its zeta potential decreased from positive charge to negative charge with the increase of the anionic/cationic ratio. Meanwhile, the bactericidal property of the copolymer coating was kept around a similar level compared with the pure quaternary ammonium copolymer coating. Furthermore, the coagulation time, platelet adhesion, and hemolysis tests revealed that the hemocompatibility of the copolymer coating improved with the addition of the anionic group. The mixed-charged copolymer combined both bactericidal property and hemocompatibility and has a promising potential in blood-contacting antibacterial devices and implants.

Plant-soil feedbacks: role of plant functional group and plant traits

NARCIS (Netherlands)

Cortois, R.; Schröder-Georgi, T.; Weigelt, A.; van der Putten, W.H.; De Deyn, G.B.

2016-01-01

Plant-soil feedback (PSF), plant trait and functional group concepts advanced our understanding of plant community dynamics, but how they are interlinked is poorly known. To test how plant functional groups (FGs: graminoids, small herbs, tall herbs, legumes) and plant traits relate to PSF, we grew

Sub-grouping and sub-functionalization of the RIFIN multi-copy protein family

Directory of Open Access Journals (Sweden)

Sonnhammer Erik L

2008-01-01

Full Text Available Abstract Background Parasitic protozoans possess many multicopy gene families which have central roles in parasite survival and virulence. The number and variability of members of these gene families often make it difficult to predict possible functions of the encoded proteins. The families of extra-cellular proteins that are exposed to a host immune response have been driven via immune selection to become antigenically variant, and thereby avoid immune recognition while maintaining protein function to establish a chronic infection. Results We have combined phylogenetic and function shift analyses to study the evolution of the RIFIN proteins, which are antigenically variant and are encoded by the largest multicopy gene family in Plasmodium falciparum. We show that this family can be subdivided into two major groups that we named A- and B-RIFIN proteins. This suggested sub-grouping is supported by a recently published study that showed that, despite the presence of the Plasmodium export (PEXEL motif in all RIFIN variants, proteins from each group have different cellular localizations during the intraerythrocytic life cycle of the parasite. In the present study we show that function shift analysis, a novel technique to predict functional divergence between sub-groups of a protein family, indicates that RIFINs have undergone neo- or sub-functionalization. Conclusion These results question the general trend of clustering large antigenically variant protein groups into homogenous families. Assigning functions to protein families requires their subdivision into meaningful groups such as we have shown for the RIFIN protein family. Using phylogenetic and function shift analysis methods, we identify new directions for the investigation of this broad and complex group of proteins.

Quark substructure approach to 4He charge distribution

International Nuclear Information System (INIS)

Wilets, L.; Alberg, M.A.; Pepin, S.; Stancu, F.; Carlson, J.; Koepf, W.

1997-01-01

We present a study of the 4 He charge distribution based on realistic nucleonic wave functions and incorporation of quark substructure. Any central depression of the proton point density seen in modern four-body calculations is too small by itself to lead to a correct description of the charge distribution of 4 He if folded with a fixed proton size parameter, as is usually done. We utilize six-quark structures calculated in the chromodielectric model for N-N interactions to find a swelling of the proton size as the internucleon distance decreases. This swelling is a result of the short-range dynamics in the N-N system. Using the independent pair approximation, the corresponding charge distribution of the proton is folded with the two-nucleon distribution generated from Green's function Monte Carlo calculations of the 4 He nucleonic wave function. We obtain a reasonably good fit to the experimental charge distribution of 4 He. Meson-exchange currents have not been included. copyright 1997 The American Physical Society

Estimation of the diameter-charge distribution in polydisperse electrically charged sprays of electrically insulating liquids

Energy Technology Data Exchange (ETDEWEB)

Rigit, A.R.H. [University of Sarawak, Faculty of Engineering, Kota Samarahan, Sarawak (Malaysia); Shrimpton, John S. [University of Southampton, Energy Technology Research Group, School of Engineering Sciences, Southampton (United Kingdom)

2009-06-15

The majority of scientific and industrial electrical spray applications make use of sprays that contain a range of drop diameters. Indirect evidence suggests the mean drop diameter and the mean drop charge level are usually correlated. In addition, within each drop diameter class there is every reason to suspect a distribution of charge levels exist for a particular drop diameter class. This paper presents an experimental method that uses the joint PDF of drop velocity and diameter, obtained from phase Doppler anemometry measurements, and directly obtained spatially resolved distributions of the mass and charge flux to obtain a drop diameter and charge frequency distribution. The method is demonstrated using several data-sets obtained from experimental measurements of steady poly-disperse sprays of an electrically insulating liquid produced with the charge injection technique. The space charge repulsion in the spray plume produces a hollow cone spray structure. In addition an approximate self-similarity is observed, with the maximum radial mass and charge flow occurring at r/d{proportional_to}200. The charge flux profile is slightly offset from the mass flux profile, and this gives direct evidence that the spray specific charge increases from approximately 20% of the bulk mean spray specific charge on the spray axis to approximately 200% of the bulk mean specific charge in the periphery of the spray. The results from the drop charge estimation model suggest a complex picture of the correlation between drop charge and drop diameter, with spray specific charge, injection velocity and orifice diameter all contributing to the shape of the drop diameter-charge distribution. Mean drop charge as a function of the Rayleigh limit is approximately 0.2, and is invariant with drop diameter and also across the spray cases tested. (orig.)

Estimation of the diameter-charge distribution in polydisperse electrically charged sprays of electrically insulating liquids

Science.gov (United States)

Rigit, A. R. H.; Shrimpton, John S.

2009-06-01

The majority of scientific and industrial electrical spray applications make use of sprays that contain a range of drop diameters. Indirect evidence suggests the mean drop diameter and the mean drop charge level are usually correlated. In addition, within each drop diameter class there is every reason to suspect a distribution of charge levels exist for a particular drop diameter class. This paper presents an experimental method that uses the joint PDF of drop velocity and diameter, obtained from phase Doppler anemometry measurements, and directly obtained spatially resolved distributions of the mass and charge flux to obtain a drop diameter and charge frequency distribution. The method is demonstrated using several data-sets obtained from experimental measurements of steady poly-disperse sprays of an electrically insulating liquid produced with the charge injection technique. The space charge repulsion in the spray plume produces a hollow cone spray structure. In addition an approximate self-similarity is observed, with the maximum radial mass and charge flow occurring at r/ d ~ 200. The charge flux profile is slightly offset from the mass flux profile, and this gives direct evidence that the spray specific charge increases from approximately 20% of the bulk mean spray specific charge on the spray axis to approximately 200% of the bulk mean specific charge in the periphery of the spray. The results from the drop charge estimation model suggest a complex picture of the correlation between drop charge and drop diameter, with spray specific charge, injection velocity and orifice diameter all contributing to the shape of the drop diameter-charge distribution. Mean drop charge as a function of the Rayleigh limit is approximately 0.2, and is invariant with drop diameter and also across the spray cases tested.

Functional Group Analysis for Diesel-like Mixing-Controlled Compression Ignition Combustion Blendstocks

Energy Technology Data Exchange (ETDEWEB)

Gaspar, Daniel J.; McCormick, Robert L.; Polikarpov, Evgueni; Fioroni, Gina; George, Anthe; Albrecht, Karl O.

2016-12-30

This report addresses the suitability of hydrocarbon and oxygenate functional groups for use as a diesel-like fuel blending component in an advanced, mixing-controlled, compression ignition combustion engine. The functional groups are chosen from those that could be derived from a biomass feedstock, and represent a full range of chemistries. This first systematic analysis of functional groups will be of value to all who are pursuing new bio-blendstocks for diesel-like fuels.

Complexation of metal ions with humic acid: charge neutralization model

International Nuclear Information System (INIS)

Kim, J.I.; Czerwinski, K.R.

1995-01-01

A number of different approaches are being used for describing the complexation equilibrium of actinide ions with humic or fulvic acid. The approach chosen and verified experimentally by Tu Muenchen will be discussed with notable examples from experiment. This approach is based on the conception that a given actinide ion is neutralized upon complexation with functional groups of humic or fulvic acid, e.g. carboxylic and phenolic groups, which are known as heterogeneously cross-linked polyelectrolytes. The photon energy transfer experiment with laser light excitation has shown that the actinide ion binding with the functional groups is certainly a chelation process accompanied by metal ion charge neutralization. This fact is in accordance with the experimental evidence of the postulated thermodynamic equilibrium reaction. The experimental results are found to be independent of origin of humic or fulvic acid and applicable for a broad range of pH. (authors). 23 refs., 7 figs., 1 tab

Charge exchange between singly ionized helium ions

International Nuclear Information System (INIS)

Choi, B.H.; Poe, R.T.; Tang, K.T.

1978-01-01

The plane-wave Born approximation was used to evaluate the charge transfer cross sections for the reaction He + + He + → He ++ + He. The charge transfer cross section is graphed as a function of incident energy and compared with experimental measurements

Stabilization of enzymes in ionic liquids via modification of enzyme charge.

Science.gov (United States)

Nordwald, Erik M; Kaar, Joel L

2013-09-01

Due to the propensity of ionic liquids (ILs) to inactivate enzymes, the development of strategies to improve enzyme utility in these solvents is critical to fully exploit ILs for biocatalysis. We have developed a strategy to broadly improve enzyme utility in ILs based on elucidating the effect of charge modifications on the function of enzymes in IL environments. Results of stability studies in aqueous-IL mixtures indicated a clear connection between the ratio of enzyme-containing positive-to-negative sites and enzyme stability in ILs. Stability studies of the effect of [BMIM][Cl] and [EMIM][EtSO4 ] on chymotrypsin specifically found an optimum ratio of positively-charged amine-to-negatively-charged acid groups (0.39). At this ratio, the half-life of chymotrypsin was increased 1.6- and 4.3-fold relative to wild-type chymotrypsin in [BMIM][Cl] and [EMIM][EtSO4 ], respectively. The half-lives of lipase and papain were similarly increased as much as 4.0 and 2.4-fold, respectively, in [BMIM][Cl] by modifying the ratio of positive-to-negative sites of each enzyme. More generally, the results of stability studies found that modifications that reduce the ratio of enzyme-containing positive-to-negative sites improve enzyme stability in ILs. Understanding the impact of charge modification on enzyme stability in ILs may ultimately be exploited to rationally engineer enzymes for improved function in IL environments. Copyright © 2013 Wiley Periodicals, Inc.

Wetting transitions: A functional renormalization-group approach

International Nuclear Information System (INIS)

Fisher, D.S.; Huse, D.A.

1985-01-01

A linear functional renormalization group is introduced as a framework in which to treat various wetting transitions of films on substrates. A unified treatment of the wetting transition in three dimensions with short-range interactions is given. The results of Brezin, Halperin, and Leibler in their three different regimes are reproduced along with new results on the multicritical behavior connecting the various regimes. In addition, the critical behavior as the coexistence curve is approached at complete wetting is analyzed. Wetting in the presence of long-range substrate-film interactions that fall off as power laws is also studied. The possible effects of the nonlinear terms in the renormalization group are examined briefly and it appears that they do not alter the critical behavior found using the truncated linear renormalization group

Reserving Charging Decision-Making Model and Route Plan for Electric Vehicles Considering Information of Traffic and Charging Station

Directory of Open Access Journals (Sweden)

Haoming Liu

2018-04-01

Full Text Available With the advance of battery energy technology, electric vehicles (EV are catching more and more attention. One of the influencing factors of electric vehicles large-scale application is the availability of charging stations and convenience of charging. It is important to investigate how to make reserving charging strategies and ensure electric vehicles are charged with shorter time and lower charging expense whenever charging request is proposed. This paper proposes a reserving charging decision-making model for electric vehicles that move to certain destinations and need charging services in consideration of traffic conditions and available charging resources at the charging stations. Besides, the interactive mechanism is described to show how the reserving charging system works, as well as the rolling records-based credit mechanism where extra charges from EV is considered to hedge default behavior. With the objectives of minimizing driving time and minimizing charging expenses, an optimization model with two objective functions is formulated. Then the optimizations are solved by a K shortest paths algorithm based on a weighted directed graph, where the time and distance factors are respectively treated as weights of corresponding edges of transportation networks. Case studies show the effectiveness and validity of the proposed route plan and reserving charging decision-making model.

A Summary of Recent Experimental Research on Ion Energy and Charge States of Pulsed Vacuum Arcs

International Nuclear Information System (INIS)

Oks, Efim M.; Yushkov, Georgy Yu.; Anders, Andre

2008-01-01

The paper reviews the results of vacuum arc experimental investigations made collaboratively by research groups from Berkeley and Tomsk over the last two years, i.e. since the last ISDEIV in 2006. Vacuum arc plasma of various metals was produced in pulses of a few hundred microseconds duration, and the research focused on three topics: (i) the energy distribution functions for different ion charge states, (ii) the temporal development of the ion charge state distribution, and (iii) the evolution of the mean directed ion velocities during plasma expansion. A combined quadruple mass-to-charge and energy analyzer (EQP by HIDEN Ltd) and a time-of-flight spectrometer were employed. Cross-checking data by those complimentary techniques helped to avoid possible pitfalls in interpretation. It was found that the ion energy distribution functions in the plasma were independent of the ion charge state, which implies that the energy distribution on a substrate are not equal to due to acceleration in the substrate's sheath. In pulsed arc mode, the individual ion charge states fractions showed changes leading to a decrease of the mean charge state toward a steady-state value. This decrease can be reduced by lower arc current, higher pulse repetition rate and reduced length of the discharge gap. It was also found that the directed ion velocity slightly decreased as the plasma expanded into vacuum

A Soluble, Folded Protein without Charged Amino Acid Residues

DEFF Research Database (Denmark)

Højgaard, Casper; Kofoed, Christian; Espersen, Roall

2016-01-01

side chains can maintain solubility, stability, and function. As a model, we used a cellulose-binding domain from Cellulomonas fimi, which, among proteins of more than 100 amino acids, presently is the least charged in the Protein Data Bank, with a total of only four titratable residues. We find......Charges are considered an integral part of protein structure and function, enhancing solubility and providing specificity in molecular interactions. We wished to investigate whether charged amino acids are indeed required for protein biogenesis and whether a protein completely free of titratable...... that the protein shows a surprising resilience toward extremes of pH, demonstrating stability and function (cellulose binding) in the pH range from 2 to 11. To ask whether the four charged residues present were required for these properties of this protein, we altered them to nontitratable ones. Remarkably...

Charge splitters and charge transport junctions based on guanine quadruplexes

Science.gov (United States)

Sha, Ruojie; Xiang, Limin; Liu, Chaoren; Balaeff, Alexander; Zhang, Yuqi; Zhang, Peng; Li, Yueqi; Beratan, David N.; Tao, Nongjian; Seeman, Nadrian C.

2018-04-01

Self-assembling circuit elements, such as current splitters or combiners at the molecular scale, require the design of building blocks with three or more terminals. A promising material for such building blocks is DNA, wherein multiple strands can self-assemble into multi-ended junctions, and nucleobase stacks can transport charge over long distances. However, nucleobase stacking is often disrupted at junction points, hindering electric charge transport between the two terminals of the junction. Here, we show that a guanine-quadruplex (G4) motif can be used as a connector element for a multi-ended DNA junction. By attaching specific terminal groups to the motif, we demonstrate that charges can enter the structure from one terminal at one end of a three-way G4 motif, and can exit from one of two terminals at the other end with minimal carrier transport attenuation. Moreover, we study four-way G4 junction structures by performing theoretical calculations to assist in the design and optimization of these connectors.

Training in the e-groups application for ex-Simba and current e-groups users

CERN Multimedia

IT Department

2009-01-01

The introduction of e-groups to replace and extend the functionality of the Simba application and the migration of Simba lists to e-groups have now been completed. As is often the case with changes like these, the way of working with the new system is not exactly the same: new features and functions are available that improve efficiency and also extend the capacity and use of the system. To help you and your colleagues to become familiar with the new system, we have organised a hands-on course in conjunction with the application developers (IT/IS and GS/AIS), which will present e-groups in detail and explain its features and how to get the most out of it. This is a first-level course. It will take place in the technical training rooms and will run from 09.00 till 12.30. For the time being the following sessions of the course have been organised: · 26 May (in English), · 27 May (in French). You can enrol at the following link: http://eGroups training course Participation in the course is free of charg...

Conductivity maximum in a charged colloidal suspension

Energy Technology Data Exchange (ETDEWEB)

Bastea, S

2009-01-27

Molecular dynamics simulations of a charged colloidal suspension in the salt-free regime show that the system exhibits an electrical conductivity maximum as a function of colloid charge. We attribute this behavior to two main competing effects: colloid effective charge saturation due to counterion 'condensation' and diffusion slowdown due to the relaxation effect. In agreement with previous observations, we also find that the effective transported charge is larger than the one determined by the Stern layer and suggest that it corresponds to the boundary fluid layer at the surface of the colloidal particles.

Discretization of four types of Weyl group orbit functions

International Nuclear Information System (INIS)

Hrivnák, Jiří

2013-01-01

The discrete Fourier calculus of the four families of special functions, called C–, S–, S s – and S l -functions, is summarized. Functions from each of the four families of special functions are discretely orthogonal over a certain finite set of points. The generalizations of discrete cosine and sine transforms of one variable — the discrete S s – and S l -transforms of the group F 4 — are considered in detail required for their exploitation in discrete Fourier spectral methods. The continuous interpolations, induced by the discrete expansions, are presented

Dominance Weighted Social Choice Functions for Group Recommendations

Directory of Open Access Journals (Sweden)

Silvia ROSSI

2015-12-01

Full Text Available In travel domains, decision support systems provide support to tourists in the planning of their vacation. In particular, when the number of possible Points of Interest (POI to visit is large, the system should help tourists providing recommendations on the POI that could be more interesting for them. Since traveling is, usually, an activity that involves small groups of people, the system should take simultaneously into account the preferences of each group's member. At the same time, it also should model possible intra-group relationships, which can have an impact in the group decision-making process. In this paper, we model this problem as a multi-agent aggregation of preferences by using weighted social choice functions, whereas such weights are automatically evaluated by analyzing the interactions of the group's members on Online Social Networks.

Functionalization of group IV semiconductors; Funktionalisierung von Gruppe IV-Halbleitern

Energy Technology Data Exchange (ETDEWEB)

Hoeb, Marco Andreas

2011-01-15

The present work is focused on the structural and electronic properties of thermally and photochemically grafted alkene molecules. The semiconductor substrates used in this work are the group IV-semiconductors silicon, diamond, and silicon carbide. On silicon, functionalization via the commonly known hydrosilylation reaction was performed. During thermal treatment in vacuum-distilled 1-octadecene, the alkene molecules covalently added to the substrate via Si-C bond formation, resulting in self-assembled organic monolayers. The reaction resulted in smooth and homogeneous alkyl-terminated surfaces. Static water contact angles were determined to be 113 . Photoelectron spectroscopy was performed and showed no evidence of surface oxidation. The high packing of the organic layers is indicated by the asymmetric methylene vibrational mode, which has been redshifted by -4 cm{sup -1} with respect to the liquid alkene mode position. The average molecular tilt-angle of the alkyl-molecules, relative to the surface normal, has been identified to be 34 . The transport properties have been determined to be dominated by tunneling processes. On diamond, first results on the thermal functionalization of hydrogen- and oxygen-terminated surfaces are demonstrated. Thermal functionalization with octadecene showed high selectivity, while hydrogenated diamond surfaces were found to be inert to the thermally induced reaction with alkenes. In contrast, alkene molecules were successfully grafted to oxygen-terminated sites via covalent C-O-C bonds. Reaction temperatures as high as 160 C were necessary to initiate the functionalization process.Wetting experiments on the alkyl-modified surfaces revealed contact angle values of 103 . The high quality of the monolayers on oxygenated surfaces was confirmed by IR-spectroscopy. In addition, polarized IR-measurements indicated a tilt angle of 23 . On silicon carbide, thermal and UV-induced alkoxylation were studied. Hydrofluoric acid treatment

[Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions].

Science.gov (United States)

Raznikova, M O; Raznikov, V V

2015-01-01

In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.

Charge Distribution Dependency on Gap Thickness of CMS Endcap RPC

CERN Document Server

Park, Sung K.; Lee, Kyongsei

2016-01-01

We report a systematic study of charge distribution dependency of CMS Resistive Plate Chamber (RPC) on gap thickness. Prototypes of double-gap RPCs with six different gap thickness ranging from from 1.0 to 2.0 mm in 0.2-mm steps have been built with 2-mm-thick phenolic high-pressure-laminated plates. The efficiencies of the six gaps are measured as a function of the effective high voltages. We report that the strength of the electric fields of the gap is decreased as the gap thickness is increased. The distributions of charges in six gaps are measured. The space charge effect is seen in the charge distribution at the higher voltages. The logistic function is used to fit the charge distribution data. Smaller charges can be produced within smaller gas gap. But the digitization threshold should be also lowered to utilize these smaller charges.

On the BRST charge over infinite-dimensional algebras

International Nuclear Information System (INIS)

Hlousek, Zvonimir.

1988-01-01

The author studies the BRST charge defined over an infinite algebra of gauged local symmetries. This is of great importance to string theories. The BRST charge of the gauge symmetry must be nilpotent. In string theories this implies the cancellation of conformal anomalies in critical dimension; 26 for bosonic string, 10 for superstring, and 2 for O(2) string. Furthermore, the O(2) symmetry of the O(2) string (a string theory with two, two-dimensional supersymmetries) is realized as a Kac-Moody symmetry. In general, the BRST quantization of the local, gauged KAC-Moody symmetry requires special care due to chiral anomaly. The chiral anomaly breaks the chiral gauge invariance, and the corresponding BRST charge is not nilpotent. To arrive at the nilpotent BRST charge for the gauged Kac-Moody symmetry, one has to modify the theory by adding a one-cocycle over the gauge group. A similar problem and its solution exist in the case of supersymmetric Kac-Moody algebras. The BRST charge of the first quantized string theory is a building block of the covariant string field theory. The BRST invariance of the first quantized theory generalizes to gauge invariance of string field theory. In Witten's open string field theory the BRST charge plays a role of exterior derivation on the space of string field functionals. The Fock space realization of the theory was given by Gross and Jevicki. For the consistency of the theory it is crucial that all the vertex operators are BRST invariant. The ghost part of the vertex comes in few varieties. The author has shown that all the versions of the ghost vertex are equivalent, as long as the total vertex is BRST invariant

Interfacial charge separation and recombination in InP and quasi-type II InP/CdS core/shell quantum dot-molecular acceptor complexes.

Science.gov (United States)

Wu, Kaifeng; Song, Nianhui; Liu, Zheng; Zhu, Haiming; Rodríguez-Córdoba, William; Lian, Tianquan

2013-08-15

Recent studies of group II-VI colloidal semiconductor heterostuctures, such as CdSe/CdS core/shell quantum dots (QDs) or dot-in-rod nanorods, show that type II and quasi-type II band alignment can facilitate electron transfer and slow down charge recombination in QD-molecular electron acceptor complexes. To explore the general applicability of this wave function engineering approach for controlling charge transfer properties, we investigate exciton relaxation and dissociation dynamics in InP (a group III-V semiconductor) and InP/CdS core/shell (a heterostructure beween group III-V and II-VI semiconductors) QDs by transient absorption spectroscopy. We show that InP/CdS QDs exhibit a quasi-type II band alignment with the 1S electron delocalized throughout the core and shell and the 1S hole confined in the InP core. In InP-methylviologen (MV(2+)) complexes, excitons in the QD can be dissociated by ultrafast electron transfer to MV(2+) from the 1S electron level (with an average time constant of 11.4 ps) as well as 1P and higher electron levels (with a time constant of 0.39 ps), which is followed by charge recombination to regenerate the complex in its ground state (with an average time constant of 47.1 ns). In comparison, InP/CdS-MV(2+) complexes show similar ultrafast charge separation and 5-fold slower charge recombination rates, consistent with the quasi-type II band alignment in these heterostructures. This result demonstrates that wave function engineering in nanoheterostructures of group III-V and II-VI semiconductors provides a promising approach for optimizing their light harvesting and charge separation for solar energy conversion applications.

Quantitative determination of acidic groups in functionalized graphene by direct titration

Czech Academy of Sciences Publication Activity Database

Ederer, J.; Janoš, P.; Ecorchard, Petra; Štengl, Václav; Bělčická, Zuzana; Šťastný, Martin; Pop-Georgievski, Ognen; Dohnal, V.

2016-01-01

Roč. 103, JUN (2016), s. 44-53 ISSN 1381-5148 R&D Projects: GA ČR(CZ) GA14-05146S Institutional support: RVO:61388980 ; RVO:61389013 Keywords : Acid-base titration * Carboxylic functional groups * Graphene oxide * Phenolic functional groups * Proton-binding model Subject RIV: CA - Inorganic Chemistry ; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 3.151, year: 2016

Net charge fluctuations and local charge compensation

International Nuclear Information System (INIS)

Fu Jinghua

2006-01-01

We propose net charge fluctuation as a measure of local charge correlation length. It is demonstrated that, in terms of a schematic multiperipheral model, net charge fluctuation satisfies the same Quigg-Thomas relation as satisfied by charge transfer fluctuation. Net charge fluctuations measured in finite rapidity windows depend on both the local charge correlation length and the size of the observation window. When the observation window is larger than the local charge correlation length, the net charge fluctuation only depends on the local charge correlation length, while forward-backward charge fluctuations always have strong dependence on the observation window size. Net charge fluctuations and forward-backward charge fluctuations measured in the present heavy ion experiments show characteristic features similar to those from multiperipheral models. But the data cannot all be understood within this simple model

Improved Interaction Potentials for Charged Residues in Proteins

DEFF Research Database (Denmark)

Kepp, Kasper Planeta

2008-01-01

Electrostatic interactions dominate the structure and free energy of biomolecules. To obtain accurate free energies involving charged groups from molecular simulations, OPLS-AA parameters have been reoptimized using Monte Carlo free energy perturbation. New parameters fit a self-consistent, exper......Electrostatic interactions dominate the structure and free energy of biomolecules. To obtain accurate free energies involving charged groups from molecular simulations, OPLS-AA parameters have been reoptimized using Monte Carlo free energy perturbation. New parameters fit a self......, TIP4P or TIP3P; i.e., each water model requires specific water-charged molecule interaction potentials. New models (models 1 and 3) are thus described for both water models. Uncertainties in relative free energies of charged residues are ~2 kcal/mol with the new parameters, due to variations in system...

Host-guest chemistry of dendrimer-drug complexes. 2. Effects of molecular properties of guests and surface functionalities of dendrimers.

Science.gov (United States)

Hu, Jingjing; Cheng, Yiyun; Wu, Qinglin; Zhao, Libo; Xu, Tongwen

2009-08-06

The host-guest chemistry of dendrimer-drug complexes is investigated by NMR techniques, including (1)H NMR and 2D-NOESY studies. The effects of molecular properties of drug molecules (protonation ability and spatial steric hindrance of charged groups) and surface functionalities of dendrimers (positively charged amine groups and negatively charged carboxylate groups) on the host-guest interactions are discussed. Different interaction mechanisms between dendrimers and drug molecules are proposed on the basis of NMR results. Primary amine- and secondary amine-containing drugs preferentially bind to negatively charged dendrimers by strong electrostatic interactions, whereas tertiary amine and quaternary ammonium-containing drugs have weak binding ability with dendrimers due to relatively low protonation ability of the tertiary amine group and serious steric hindrance of the quaternary ammonium group. Positively charged drugs locate only on the surface of negatively charged dendrimers, whereas negatively charged drugs locate both on the surface and in the interior cavities of positively charged dendrimers. The host-guest chemistry of dendrimer-drug complexes is promising for the development of new drug delivery systems.

Longitudinal charge nurse leadership development and evaluation.

Science.gov (United States)

Krugman, Mary; Heggem, Laura; Kinney, Lisa Judd; Frueh, Margaret

2013-09-01

The study's aim was to examine longitudinal outcomes of a leadership program for permanent and relief charge nurse from 1996 to 2012 using action research and Kouzes and Posner's The Leadership Challenge conceptual frameworks. Charge nurses hold significant oversight of patient safety, quality, and team functioning. This study contributes knowledge regarding charge nurse leadership and organization outcomes associated with these essential roles over time. Data were collected over 6 time periods using Kouzes and Posner's The Leadership Practices Inventory (LPI) and internally developed action research tools. Surveys were aligned with leadership and work environment changes to examine outcomes. Charge nurse leadership LPI mean ratings improved. Relief charge nurses reached similar LPI outcomes by 2012, with no statistical differences in mean or domain scores. Action research methods facilitated executive decision making during change processes. Demographics shifted with younger charge nurses with less practice experience serving as charge nurses in the most recent years. Charge nurse leadership reported significant gains despite institutional changes and uneven delivery of educational interventions.

Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers.

Science.gov (United States)

Heera, Thekinneydath Rajan; Cindrella, Louis

2010-03-01

The relationship between structure and photo electrochemical property of ten natural pigments from plants, insects and microbes has been analyzed using density functional theory (DFT) at the B3LYP/6-31G(d) level. The essential parameters for their photoelectrochemical behaviour such as ground state geometries, electronic transition energies and oxidation potentials are computed. The attachment tendency of the anchoring groups, expressed as the deprotonation order, is determined by calculating the proton affinities at different sites of the molecules. A thorough analysis of the charge flow dynamics in the molecular orbitals (HOMO and LUMO) of these molecules has been carried out and presented to emphasize the role of these orbitals in effective charge separation, the important feature of photosensitizers for DSSC. This study highlights that the flexible spatial orientation provided by the bridging aliphatic unsaturation favours the oscillator strength and the hydroxyl anchor group attached to the ring of delocalized pi electron cloud acts as the effective anchor.

Wigner functions for a class of semi-direct product groups

International Nuclear Information System (INIS)

Krasowska, Anna E; Ali, S Twareque

2003-01-01

Following a general method proposed earlier, we construct here Wigner functions defined on coadjoint orbits of a class of semidirect product groups. The groups in question are such that their unitary duals consist purely of representations from the discrete series and each unitary irreducible representation is associated with a coadjoint orbit. The set of all coadjoint orbits (hence UIRs) is finite and their union is dense in the dual of the Lie algebra. The simple structure of the groups and the orbits enables us to compute the various quantities appearing in the definition of the Wigner function explicitly. A large number of examples, with potential use in image analysis, is worked out

Charge distribution in the ternary fragmentation of {sup 252}Cf

Energy Technology Data Exchange (ETDEWEB)

Senthil Kannan, M.T.; Balasubramaniam, M. [Bharathiar University, Department of Physics, Coimbatore (India)

2017-08-15

We present here, for the first time, a study on ternary fragmentation charge distribution of {sup 252}Cf using the convolution integral method and the statistical theory. The charge distribution for all possible charge combinations of a ternary breakup are grouped as a bin containing different mass partitions. Different bins corresponding to various third fragments with mass numbers from A{sub 3} = 16 to 84 are identified with the available experimental masses. The corresponding potential energy surfaces are calculated using the three cluster model for the two arrangements A{sub 1} + A{sub 2} + A{sub 3} and A{sub 1} + A{sub 3} + A{sub 2}. The ternary fragmentation yield values are calculated for the ternary combination from each bin possessing minimum potential energy. The yields of the resulting ternary combinations as a function of the charge numbers of the three fragments are analyzed for both the arrangements. The calculations are carried out at different excitation energies of the parent nucleus. For each excitation energy the temperature of the three fragments are iteratively computed conserving the total energy. The distribution of fragment temperatures corresponding to different excitation energies for some fixed third fragments are discussed. The presence of the closed shell nucleus Sn in the favourable ternary fragmentation is highlighted. (orig.)

Nonperturbative renormalization-group approach preserving the momentum dependence of correlation functions

Science.gov (United States)

Rose, F.; Dupuis, N.

2018-05-01

We present an approximation scheme of the nonperturbative renormalization group that preserves the momentum dependence of correlation functions. This approximation scheme can be seen as a simple improvement of the local potential approximation (LPA) where the derivative terms in the effective action are promoted to arbitrary momentum-dependent functions. As in the LPA, the only field dependence comes from the effective potential, which allows us to solve the renormalization-group equations at a relatively modest numerical cost (as compared, e.g., to the Blaizot-Mendéz-Galain-Wschebor approximation scheme). As an application we consider the two-dimensional quantum O(N ) model at zero temperature. We discuss not only the two-point correlation function but also higher-order correlation functions such as the scalar susceptibility (which allows for an investigation of the "Higgs" amplitude mode) and the conductivity. In particular, we show how, using Padé approximants to perform the analytic continuation i ωn→ω +i 0+ of imaginary frequency correlation functions χ (i ωn) computed numerically from the renormalization-group equations, one can obtain spectral functions in the real-frequency domain.

Liouville theory with a central charge less than one

Energy Technology Data Exchange (ETDEWEB)

Ribault, Sylvain [CEA Saclay, Institut de Physique Théorique,F-91191, Gif-sur-Yvette (France); Santachiara, Raoul [LPTMS, Université Paris Sud,15 rue Georges Clemenceau, Orsay (France)

2015-08-21

We determine the spectrum and correlation functions of Liouville theory with a central charge less than (or equal) one. This completes the definition of Liouville theory for all complex values of the central charge. The spectrum is always spacelike, and there is no consistent timelike Liouville theory. We also study the non-analytic conformal field theories that exist at rational values of the central charge. Our claims are supported by numerical checks of crossing symmetry. We provide Python code for computing Virasoro conformal blocks, and correlation functions in Liouville theory and (generalized) minimal models.

A Soluble, Folded Protein without Charged Amino Acid Residues

DEFF Research Database (Denmark)

Højgaard, Casper; Kofoed, Christian; Espersen, Roall

2016-01-01

Charges are considered an integral part of protein structure and function, enhancing solubility and providing specificity in molecular interactions. We wished to investigate whether charged amino acids are indeed required for protein biogenesis and whether a protein completely free of titratable...... side chains can maintain solubility, stability, and function. As a model, we used a cellulose-binding domain from Cellulomonas fimi, which, among proteins of more than 100 amino acids, presently is the least charged in the Protein Data Bank, with a total of only four titratable residues. We find...

Design of asymmetric particles containing a charged interior and a neutral surface charge: comparative study on in vivo circulation of polyelectrolyte microgels.

Science.gov (United States)

Chen, Kai; Xu, Jing; Luft, J Christopher; Tian, Shaomin; Raval, Jay S; DeSimone, Joseph M

2014-07-16

Lowering the modulus of hydrogel particles could enable them to bypass in vivo physical barriers that would otherwise filter particles with similar size but higher modulus. Incorporation of electrolyte moieties into the polymer network of hydrogel particles to increase the swelling ratio is a straightforward and quite efficient way to decrease the modulus. In addition, charged groups in hydrogel particles can also help secure cargoes. However, the distribution of charged groups on the surface of a particle can accelerate the clearance of particles. Herein, we developed a method to synthesize highly swollen microgels of precise size with near-neutral surface charge while retaining interior charged groups. A strategy was employed to enable a particle to be highly cross-linked with very small mesh size, and subsequently PEGylated to quench the exterior amines only without affecting the internal amines. Acidic degradation of the cross-linker allows for swelling of the particles to microgels with a desired size and deformability. The microgels fabricated demonstrated extended circulation in vivo compared to their counterparts with a charged surface, and could potentially be utilized in in vivo applications including as oxygen carriers or nucleic acid scavengers.

Evolution of Functional Groups during Pyrolysis Oil Upgrading

Energy Technology Data Exchange (ETDEWEB)

Stankovikj, Filip [Department; Tran, Chi-Cong [Department; Kaliaguine, Serge [Department; Olarte, Mariefel V. [Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Garcia-Perez, Manuel [Department

2017-07-14

In this paper, we examine the evolution of functional groups (carbonyl, carboxyl, phenol, and hydroxyl) during stabilization at 100–200 °C of two typical wood derived pyrolysis oils from BTG and Amaron in a batch reactor over Ru/C catalyst for 4h. An aqueous and an oily phase were obtained. The content of functional groups in both phases were analyzed by GC/MS, 31P-NMR, 1H-NMR, elemental analysis, KF titration, carbonyl groups by Faix, Folin – Ciocalteu method and UV-Fluorescence. The consumption of hydrogen was between 0.007 and 0.016 g/g oil, and 0.001-0.020 g of CH4/g of oil, 0.005-0.016 g of CO2/g oil and 0.03-0.10 g H2O/g oil were formed. The content of carbonyl, hydroxyl, and carboxyl groups in the volatile GC-MS detectable fraction decreased (80, 65, and ~70% respectively), while their behavior in the total oil and hence in the non-volatile fraction was more complex. The carbonyl groups initially decreased having minimum at ~125-150°C and then increased, while the hydroxyl groups had reversed trend. This might be explained by initial hydrogenation of the carbonyl groups to form hydroxyls, followed by continued dehydration reactions at higher temperatures that may increase their content. The 31P-NMR was on the limit of its sensitivity for the carboxylic groups to precisely detect changes in the non-volatile fraction, however the more precise titration method showed that the concentration of carboxylic groups in the non-volatile fraction remains constant with increased stabilization temperature. The UV-Fluorescence results show that repolymerization increases with temperature. ATR-FTIR method coupled with deconvolution of the region between 1490 and 1850 cm-1 showed to be a good tool for following the changes in carbonyl groups and phenols of the stabilized pyrolysis oils. The deconvolution of the IR bands around 1050 and 1260 cm-1 correlated very well with the changes in the 31P-NMR silent O groups (likely ethers). Most of the H2O formation could be

Development and characteristics of children with Usher syndrome and CHARGE syndrome.

Science.gov (United States)

Dammeyer, Jesper

2012-09-01

Individuals with Usher syndrome or CHARGE syndrome are faced with a number of difficulties concerning hearing, vision, balance, and language development. The aim of the study is to describe the developmental characteristics of children with Usher syndrome and CHARGE syndrome, respectively. Data about the developmental characteristics of 26 children with Usher syndrome and 17 children with CHARGE syndrome was obtained. Associations between deafblindness (dual sensory loss), motor development (age of walking), language abilities, and intellectual outcome of these children were explored for each group independently. Both groups of children face a number of difficulties associated with vision, hearing, language, balance and intellectual outcome. Intellectual disability and/or language delay was found among 42% of the children with Usher syndrome and among 82% of the children with CHARGE syndrome. Intellectual disability was associated with language delay and age of walking for both groups. Even though Usher and CHARGE are two different genetic syndromes, both groups are challenged with a number of similar developmental delays. Clinicians need to be aware of several developmental issues in order to offer adequate support to children with Usher or CHARGE syndrome. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Overview on the Surface Functionalization Mechanism and Determination of Surface Functional Groups of Plasma Treated Carbon Nanotubes.

Science.gov (United States)

Saka, Cafer

2018-01-02

The use of carbon materials for many applications is due to the unique diversity of structures and properties ranging from chemical bonds between the carbon atoms of the materials to nanostructures, crystallite alignment, and microstructures. Carbon nanotubes and other nanoscale carbonaceous materials draw much attention due to their physical and chemical properties, such as high strength, high resistance to corrosion, electrical and thermal conductivity, stability and a qualified adsorbent. Carbon-based nanomaterials, which have a relatively large specific area and layered structure, can be used as an adsorbent for efficient removal of organic and inorganic contaminants. However, one of the biggest obstacles to the development of carbon-based nanomaterials adsorbents is insolubility and the lack of functional groups on the surface. There are several approaches to introduce functional groups on carbon nanotubes. One of these approaches, plasma applications, now has an important place in the creation of surface functional groups as a flexible, fast, and environmentally friendly method. This review focuses on recent information concerning the surface functionalization and modification of plasma treated carbon nanotube. This review considers the surface properties, advantages, and disadvantages of plasma-applied carbon nanotubes. It also examines the reaction mechanisms involved in the functional groups on the surface.

Understanding colloidal charge renormalization from surface chemistry: Experiment and theory

Science.gov (United States)

Gisler, T.; Schulz, S. F.; Borkovec, M.; Sticher, H.; Schurtenberger, P.; D'Aguanno, B.; Klein, R.

1994-12-01

In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stern capacitance) are determined from fits of a Stern layer model to the titration data. We find strong evidence that the dissociation of protons is the only specific adsorption process. Effective particle charges are determined by fits of integral equation calculations of the polydisperse static structure factor to the static light scattering data. A generalization of the Poisson-Boltzmann cell model including the dissociation of the acidic surface groups and the autodissociation of water is used to predict effective particle charges from the surface chemical parameters determined by the titration experiments. We find that the light scattering data are best described by a model where a small fraction of the ionizable surface sites are sulfate groups which are completely dissociated at moderate pH. These effective charges are comparable to the predictions by a basic cell model where charge regulation is absent.

Interactions between charged spherical macroions

International Nuclear Information System (INIS)

Stevens, M.J.; Falk, M.L.; Robbins, M.O.

1996-01-01

Monte Carlo (MC) simulations were used to study the screened interactions between charged spherical macroions surrounded by discrete counterions, and to test previous theories of screening. The simulations were performed in the primitive cell of the bcc lattice, and in the spherical Wigner endash Seitz cell that is commonly used in approximate calculations. We found that the Wigner endash Seitz approximation is valid even at high volume fractions φ and large macroion charges Z, because the macroion charge becomes strongly screened. Pressures calculated from Poisson endash Boltzmann theory and local density functional theory deviate from MC values as φ and Z increase, but continue to provide upper and lower bounds for the MC results. While Debye endash Hueckel (DH) theory fails badly when the bare charge is used, MC pressures can be fit with an effective DH charge, Z DH , that is nearly independent of volume fraction. As Z diverges, Z DH saturates at zψ max R m /λ, where z is the counterion charge, R m is the macroion radius, λ is the Bjerrum length, and ψ max is a constant of order 10. copyright 1996 American Institute of Physics

"How much will I get charged for this?" Patient charges for top ten diagnoses in the emergency department.

Directory of Open Access Journals (Sweden)

Nolan Caldwell

Full Text Available We examined the charges, their variability, and respective payer group for diagnosis and treatment of the ten most common outpatient conditions presenting to the Emergency department (ED.We conducted a cross-sectional study of the 2006-2008 Medical Expenditure Panel Survey. Analysis was limited to outpatient visits with non-elderly, adult (years 18-64 patients with a single discharge diagnosis.We studied 8,303 ED encounters, representing 76.6 million visits. Median charges ranged from $740 (95% CI $651-$817 for an upper respiratory infection to $3437 (95% CI $2917-$3877 for a kidney stone. The median charge for all ten outpatient conditions in the ED was $1233 (95% CI $1199- $1268, with a high degree of charge variability. All diagnoses had an interquartile range (IQR greater than $800 with 60% of IQRs greater than $1550.Emergency department charges for common conditions are expensive with high charge variability. Greater acute care charge transparency will at least allow patients and providers to be aware of the emergency department charges patients may face in the current health care system.

Effect of functional groups on thermal conductivity of graphene/paraffin nanocomposite

Energy Technology Data Exchange (ETDEWEB)

Zabihi, Zabiholah; Araghi, Houshang, E-mail: araghi@aut.ac.ir

2016-11-25

In this paper, thermal conductivity of graphene/paraffin nanocomposite using micromechanical model has been studied. The behavior of thermal conductivity of nanocomposite as a function of volume fraction of graphene is studied. Then is shown that as the interfacial thermal resistance at the graphene–paraffin interface decreases, the thermal conductivity of nanocomposite increases. In order to reduce the interfacial thermal resistance, functional groups in the interface between graphene and paraffin are used. It can be observed that using functional groups of hydrogen, methyl and phenyl in the interface of nanocomposite, contributes to the improvement of the thermal conductivity. Moreover, as the rate of coverage of the surface of graphene with functional groups of H, CH{sub 3} and C{sub 6}H{sub 5} increases, the thermal conductivity of nanocomposite improves. - Highlights: • Thermal conductivity nanocomposite exhibit nonlinear behavior with volume faction. • Phenyl is better to form the thermal conductivity network in paraffin. • The thickness of interfacial layer can be obtained 12.75 nm.

Variation of phytoplankton functional groups modulated by hydraulic controls in Hongze Lake, China.

Science.gov (United States)

Tian, Chang; Pei, Haiyan; Hu, Wenrong; Hao, Daping; Doblin, Martina A; Ren, Ying; Wei, Jielin; Feng, Yawei

2015-11-01

Hongze Lake is a large, shallow, polymictic, eutrophic lake in the eastern China. Phytoplankton functional groups in this lake were investigated from March 2011 to February 2013, and a comparison was made between the eastern, western, and northern regions. The lake shows strong fluctuations in water level caused by monsoon rains and regular hydraulic controls. By application of the phytoplankton functional group approach, this study aims to investigate the spatial and temporal dynamics and analyze their influencing factors. Altogether, 18 functional groups of phytoplankton were identified, encompassing 187 species. In order to seek the best variable describing the phytoplankton functional group distribution, 14 of the groups were analyzed in detail using redundancy analysis. Due to the turbid condition of the lake, the dominant functional groups were those tolerant of low light. The predominant functional groups in the annual succession were D (Cyclotella spp. and Synedra acus), T (Planctonema lauterbornii), P (Fragilaria crotonensis), X1 (Chlorella vulgaris and Chlorella pyrenoidosa), C (Cyclotella meneghiniana and Cyclotella ocellata), and Y (Cryptomonas erosa). An opposite relationship between water level and the biomass of predominant groups was observed in the present study. Water level fluctuations, caused by monsoonal climate and artificial drawdown, were significant factors influencing phytoplankton succession in Hongze Lake, since they alter the hydrological conditions and influence light and nutrient availability. The clearly demonstrated factors, which significantly influence phytoplankton dynamics in Hongze Lake, will help government manage the large shallow lakes with frequent water level fluctuations.

Application of macrobenthos functional groups to estimate the ecosystem health in a semi-enclosed bay.

Science.gov (United States)

Peng, Shitao; Zhou, Ran; Qin, Xuebo; Shi, Honghua; Ding, Dewen

2013-09-15

In this study, the functional group concept was first applied to evaluate the ecosystem health of Bohai Bay. Macrobenthos functional groups were defined according to feeding types and divided into five groups: a carnivorous group (CA), omnivorous group (OM), planktivorous group (PL), herbivorous group (HE), and detritivorous group (DE). Groups CA, DE, OM, and PL were identified, but the HE group was absent from Bohai Bay. Group DE was dominant during the study periods. The ecosystem health was assessed using a functional group evenness index. The functional group evenness values of most sampling stations were less than 0.40, indicating that the ecosystem health was deteriorated in Bohai Bay. Such deterioration could be attributed to land reclamation, industrial and sewage effluents, oil pollution, and hypersaline water discharge. This study demonstrates that the functional group concept can be applied to ecosystem health assessment in a semi-enclosed bay. Copyright © 2013 Elsevier Ltd. All rights reserved.

A new approach to two-charge fuzzball geometries

Indian Academy of Sciences (India)

One charge of the system is the winding modes, the other charge is the momentum ... power-series expansion of the function. 656. Pramana – J. Phys., Vol .... Based on this observation, we can treat the integrals here with multipole expansions.

Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases.

Science.gov (United States)

Hardianto, Ari; Yusuf, Muhammad; Liu, Fei; Ranganathan, Shoba

2017-12-28

(-)-Balanol is an ATP mimic that inhibits protein kinase C (PKC) isozymes and cAMP-dependent protein kinase (PKA) with limited selectivity. While PKA is a tumour promoter, PKC isozymes act as tumour promoters or suppressors, depending on the cancer type. In particular, PKCε is frequently implicated in cancer promotion, making it a potential target for anticancer drugs. To improve isozyme selectivity of balanol, exhaustive structural and activity relationship (SAR) studies have been performed in the last two decades, but with limited success. More recently, fluorination on balanol has shown improved selectivity for PKCε, although the fluorine effect is not yet clearly understood. Understanding the origin to this fluorine-based selectivity will be valuable for designing better balanol-based ATP mimicking inhibitors. Computational approaches such as molecular dynamics (MD) simulations can decipher the fluorine effect, provided that correct charges have been assigned to a ligand. Balanol analogues have multiple ionisable functional groups and the effect of fluorine substitutions on the exact charge state of each analogue bound to PKA and to PKCε needs to be thoroughly investigated in order to design highly selective inhibitors for therapeutic applications. We explored the charge states of novel fluorinated balanol analogues using MD simulations. For different potential charge states of these analogues, Molecular Mechanics Generalized Born Surface Area (MMGBSA) binding energy values were computed. This study suggests that balanol and the most potent fluorinated analogue (5S fluorine substitution on the azepane ring), have charges on the azepane ring (N1), and the phenolic (C6''OH) and the carboxylate (C15''O 2 H) groups on the benzophenone moiety, when bound to PKCε as well as PKA. To the best our knowledge, this is the first study showing that the phenolate group is charged in balanol and its analogues binding to the ATP site of PKCε. Correct charge

[Effect of obesity on pulmonary function in asthmatic children of different age groups].

Science.gov (United States)

Xu, Xiao-Wen; Huang, Ying; Wang, Jian; Zhang, Xue-Li; Liang, Fan-Mei; Luo, Rong

2017-05-01

To study the effect of obesity on pulmonary function in newly diagnosed asthmatic children of different age groups. Two hundred and ninety-four children with newly diagnosed asthma were classified into preschool-age (age (6 to 12.5 years) groups. They were then classified into obese, overweight, and normal-weight subgroups based on their body mass index (BMI). All the children underwent pulmonary function tests, including large airway function tests [forced vital capacity (FVC%) and forced expiratory volume in one second (FEV1%)] and small airway function tests [maximal expiratory flow at 25% of vital capacity (MEF25%), maximal expiratory flow at 50% of vital capacity (MEF50%), and maximal expiratory flow at 75% of vital capacity (MEF75%)]. The school-age group showed lower FEV1%, MEF25%, and MEF50% than the preschool-age group (Page group had lower FEV1%, MEF25%, and MEF50% compared with their counterparts in the preschool-age group (Page group showed lower FVC% and MEF50% than those in the preschool-age group. However, all the pulmonary function parameters showed no significant differences between the obese children in the preschool-age and school-age groups. In the preschool-age group, FVC%, FEV1%, and MEF75% of the obese children were lower than those of the normal-weight children. In the school-age group, only FVC% and FEV1% showed differences between the obese and normal-weight children (Page in children with asthma, and the effect is more obvious in those of preschool age.

Superoperator nonequilibrium Green's function theory of many-body systems; applications to charge transfer and transport in open junctions

International Nuclear Information System (INIS)

Harbola, U.; Mukamel, S.

2008-01-01

Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and introduce superoperator algebra that greatly simplifies the derivation and the physical interpretation of all quantities. Expressions for various observables are derived directly in real time in terms of superoperator nonequilibrium Green's functions (SNGF), rather than the artificial time-loop required in Schwinger's Hilbert-space formulation. Applications for computing interaction energies, charge densities, average currents, current induced fluorescence, electroluminescence and current fluctuation (electron counting) statistics are discussed

Alloy-Controlled Work Function for Enhanced Charge Extraction in All-Inorganic CsPbBr3 Perovskite Solar Cells.

Science.gov (United States)

Ding, Jie; Zhao, Yuanyuan; Duan, Jialong; He, Benlin; Tang, Qunwei

2018-03-25

All-inorganic CsPbX 3 (X=I, Br) perovskite solar cells are regarded as cost-effective and stable alternatives for next-generation photovoltaics. However, sluggish charge extraction at CsPbX 3 /charge-transporting material interfaces, which arises from large interfacial energy differences, have markedly limited the further enhancement of solar cell performance. In this work, the work function (WF) of the back electrode is tuned by doping alloyed PtNi nanowires in carbon ink to promote hole extraction from CsPbBr 3 halides, while an intermediate energy by setting carbon quantum dots (CQDs) at TiO 2 /CsPbBr 3 interface bridges electron transportation. The preliminary results demonstrate that the matching WFs and intermediate energy level markedly reduce charge recombination. A power conversion efficiency of 7.17 % is achieved for the WF-tuned all-inorganic perovskite solar cell, in comparison with 6.10 % for the pristine device, and this is further increased to 7.86 % by simultaneously modifying with CQDs. The high efficiency and improved stability make WF-controlled all-inorganic perovskite solar cells promising to develop advanced photovoltaic platforms. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rebounding of a shaped-charge jet

Science.gov (United States)

Proskuryakov, E. V.; Sorokin, M. V.; Fomin, V. M.

2007-09-01

The phenomenon of rebounding of a shaped-charge jet from the armour surface with small angles between the jet axis and the target surface is considered. Rebounding angles as a function of jet velocity are obtained in experiments for a copper shaped-charge jet. An engineering calculation technique is developed. The results calculated with the use of this technique are in reasonable agreement with experimental data.

Droplet-model predictions of charge moments

International Nuclear Information System (INIS)

Myers, W.D.

1982-04-01

The Droplet Model expressions for calculating various moments of the nuclear charge distribution are given. There are contributions to the moments from the size and shape of the system, from the internal redistribution induced by the Coulomb repulsion, and from the diffuseness of the surface. A case is made for the use of diffuse charge distributions generated by convolution as an alternative to Fermi-functions

ABC's of pion charge exchange

International Nuclear Information System (INIS)

Gibbs, W.R.; Kaufmann, W.B.; Siegel, P.B.

1985-01-01

Calculations of pion single charge exchange using the PWIA and DWIA are presented. Emphasis is given to the effects of absorbtion and blocking. A microscopic calculation of the 0 0 excitation and low energy angular distribution is in excellent agreement with the data. A fixed nucleon multiple scattering calculation of the pion double charge exchange reaction is presented. Various valence neutron wave functions are used, and the contributions of different spatial orientations of the last two neutrons to the reaction are examined. The DCX cross section is found to be very sensitive to the inclusion of correlations in the two-neutron wave function. Satisfactory agreement with DCX data on 14 C can be obtained using a nucleonic picture of the nucleus

Structure and stability of charged colloid-nanoparticle mixtures

Science.gov (United States)

Weight, Braden M.; Denton, Alan R.

2018-03-01

Physical properties of colloidal materials can be modified by addition of nanoparticles. Within a model of like-charged mixtures of particles governed by effective electrostatic interactions, we explore the influence of charged nanoparticles on the structure and thermodynamic phase stability of charge-stabilized colloidal suspensions. Focusing on salt-free mixtures of particles of high size and charge asymmetry, interacting via repulsive Yukawa effective pair potentials, we perform molecular dynamics simulations and compute radial distribution functions and static structure factors. Analysis of these structural properties indicates that increasing the charge and concentration of nanoparticles progressively weakens correlations between charged colloids. We show that addition of charged nanoparticles to a suspension of like-charged colloids can induce a colloidal crystal to melt and can facilitate aggregation of a fluid suspension due to attractive van der Waals interactions. We attribute the destabilizing influence of charged nanoparticles to enhanced screening of electrostatic interactions, which weakens repulsion between charged colloids. This interpretation is consistent with recent predictions of an effective interaction theory of charged colloid-nanoparticle mixtures.

Color-charge algebras in Adler's chromodynamics

International Nuclear Information System (INIS)

Cvitanovic, P.; Gonsalves, R.J.; Neville, D.E.

1978-01-01

We show that the color-charge algebra in the three-quark sector generated by the matrices of the fundamental representation of U(n) does not have the trace properties required in Adler's extension of chromodynamics. We also discuss a diagrammatic representation of algebras generated by quark and antiquark charges in general, and an embedding of the N-quark algebra in the symmetric group S/sub N/+1

Diquark correlations from nucleon charge radii

International Nuclear Information System (INIS)

Carlson, Carl E.; Carone, Christopher D.; Kwee, Herry J.; Lebed, Richard F.

2006-01-01

We argue that precise measurements of charge and magnetic radii can meaningfully constrain diquark models of the nucleon. We construct properly symmetrized, nonrelativistic three-quark wave functions that interpolate between the limits of a pointlike diquark pair and no diquark correlation. We find that good fits to the data can be obtained for a wide range of diquark sizes, provided that the diquark wave functions are close to those that reduce to a purely scalar state in the pointlike limit. A modest improvement in the experimental uncertainties will render a fit to the charge radii a more telling diagnostic for the presence of spatially correlated quark pairs within the nucleon

Numerical experiments on charging of a spherical body in a plasma with Maxwellian distributions of charged particles

Science.gov (United States)

Krasovsky, Victor L.; Kiselyov, Alexander A.

2017-12-01

New results of numerical simulation of collisionless plasma perturbation caused by a sphere absorbing electrons and ions are presented. Consideration is given to nonstationary phenomena accompanying the process of charging as well as to plasma steady state reached at long times. Corresponding asymptotic values of charges of the sphere and trapped-ion cloud around it have been found along with self-consistent electric field pattern depending on parameters of the unperturbed plasma. It is established that contribution of the trapped ions to screening of the charged sphere can be quite significant, so that the screening becomes essentially nonlinear in nature. A simple interconnection between the sphere radius, electron and ion Debye lengths has been revealed as the condition for maximum trapped-ion effect. Kinetic structure of the space charge induced in the plasma is discussed with relation to the specific form of the unperturbed charged particle distribution functions.

Charge Effects on the Efflorescence in Single Levitated Droplets.

Science.gov (United States)

Hermann, Gunter; Zhang, Yan; Wassermann, Bernhard; Fischer, Henry; Quennet, Marcel; Rühl, Eckart

2017-09-14

The influence of electrical excess charges on the crystallization from supersaturated aqueous sodium chloride solutions is reported. This is accomplished by efflorescence studies on single levitated microdroplets using optical and electrodynamic levitation. Specifically, a strong increase in efflorescence humidity is observed as a function of the droplet's negative excess charge, ranging up to -2.1 pC, with a distinct threshold behavior, increasing the relative efflorescence humidity, at which spontaneous nucleation occurs, from 44% for the neutral microparticle to 60%. These findings are interpreted by using molecular dynamics simulations for determining plausible structural patterns located near the particle surface that could serve as suitable precursors for the formation of critical clusters overcoming the nucleation barrier. These results, facilitating heterogeneous nucleation in the case of negatively charged microparticles, are compared to recent work on charge-induced nucleation of neat supercooled water, where a distinctly different nucleation behavior as a function of droplet charge has been observed.

Restoration using Azolla imbricata increases nitrogen functional bacterial groups and genes in soil.

Science.gov (United States)

Lu, Xiao-Ming; Lu, Peng-Zhen; Yang, Ke

2017-05-01

Microbial groups are major factors that influence soil function. Currently, there is a lack of studies on microbial functional groups. Although soil microorganisms play an important role in the nitrogen cycle, systematic studies of the effects of environmental factors on microbial populations in relation to key metabolic processes in the nitrogen cycle are seldom reported. In this study, we conducted a systematic analysis of the changes in nitrogen functional groups in mandarin orange garden soil treated with Azolla imbricata. The structures of the major functional bacterial groups and the functional gene abundances involved in key processes of the soil nitrogen cycle were analyzed using high-throughput sequencing (HTS) and quantitative real-time PCR, respectively. The results indicated that returning A. imbricata had an important influence on the composition of soil nitrogen functional bacterial communities. Treatment with A. imbricata increased the diversity of the nitrogen functional bacteria. The abundances of nitrogen functional genes were significantly higher in the treated soil compared with the control soil. Both the diversity of the major nitrogen functional bacteria (nifH bacteria, nirK bacteria, and narG bacteria) and the abundances of nitrogen functional genes in the soil showed significant positive correlations with the soil pH, the organic carbon content, available nitrogen, available phosphorus, and NH 4 + -N and NO 3 - -N contents. Treatment with 12.5 kg fresh A. imbricata per mandarin orange tree was effective to improve the quality of the mandarin orange garden soil. This study analyzed the mechanism of the changes in functional bacterial groups and genes involved in key metabolic processes of the nitrogen cycle in soil treated by A. imbricata.

Understanding hydrogen sorption in a metal-organic framework with open-metal sites and amide functional groups

KAUST Repository

Pham, Tony T.

2013-05-09

Grand canonical Monte Carlo (GCMC) studies of the mechanism of hydrogen sorption in an rht-MOF known as Cu-TPBTM are presented. The MOF is a decorated/substituted isostructural analogue to the unembellished rht-MOF, PCN-61, that was studied previously [ Forrest, K. A.J. Phys. Chem. C 2012, 116, 15538-15549. ]. The simulations were performed using three different hydrogen potentials of increasing complexity. Simulated hydrogen sorption isotherms and calculated isosteric heat of adsorption, Qst, values were in excellent agreement with the reported experimental data for only a polarizable model in one of four experimentally observed crystal structure configurations. The study demonstrates the ability of modeling to distinguish the differential sorption of distinct strucures; one configuration is found to be dominant due to favorable interactions with substrates. In addition, it was discovered that the presence of polar amide groups had a significant effect on the electrostatics of the Cu2+ ions and directs the low-pressure physisorption of hydrogen in the MOF. This is in contrast to what was observed in PCN-61, where an exterior copper ion had a higher relative charge and was the favored loading site. This tunability of the electrostatics of the copper ions via chemical substitution on the MOF framework can be explained by the presence of the negatively charged oxygen atom of the amide group that causes the interior Cu2+ ion to exhibit a higher positive charge through an inductive effect. Further, control simulations, taking advantage of the flexibility afforded by theoretical modeling, include artificially modified charges for both Cu2+ ions chosen equal to or with a higher charge on the exterior Cu2+ ion. This choice resulted in distinctly different hydrogen sorption characteristics in Cu-TPBTM with no direct sorption on the open-metal sites. Thus, this study demonstrates both the tunable nature of MOF platforms and the possibility for rational design of sorption

Charge reversal at a planar boundary between two dielectrics

Science.gov (United States)

Wang, Zhi-Yong

2016-01-01

Despite the ubiquitous character and relevance of the electric double layer in the entire realm of interface and colloid science, very little is known of the effect that surface heterogeneity exerts on the underlying mechanisms of ion adsorption. Herein, computer simulations offer a perspective that, in sharp contrast to the homogeneously charged surface, discrete groups promote multivalent counterion binding, leading to charge reversal but possibly having not a sign change of the electrophoretic mobility. Counterintuitively, the introduction of dielectric images yields a significantly greater accumulation of counterions, which further facilitates the magnitude of charge reversal. The reported results are very sensitive to both the degree of ion hydration and the representation of surface charges. Our findings shed light on the mechanism for charge reversal over a broad range of coupling regimes operating the adsorption of counterions through surface group bridging attraction with their own images and provide opportunities for experimental studies and theoretical development.

Nitrile-functionalized ruthenium nanoparticles: charge delocalization through Ru − N ≡ C interface

International Nuclear Information System (INIS)

Zhang, Fengqi; Huang, Lin; Zou, Jiasui; Yan, Jinwu; Zhu, Jiaying; Kang, Xiongwu; Chen, Shaowei

2017-01-01

Ruthenium nanoparticles (2.06 ± 0.46 nm in diameter) were stabilized by the self-assembly of nitrile molecules onto the ruthenium colloid surface by virtue of the formation of Ru−N≡C interfacial bonding linkages. Thermogravimetric analysis showed that there were about 63 nitrile ligands per nanoparticle, corresponding to an average molecular footprint of 22.4 Å 2 . Proton nuclear magnetic resonance (NMR) studies suggested an end-on configuration of the nitrile moiety on the metal core surface. Meanwhile, infrared measurements showed that the C≡N stretch red-shifted from 2246 to 1944 cm −1 upon adsorption on the nanoparticle surfaces, as confirmed by 15 N isotopic labeling. This apparent red-shift suggests extensive intraparticle charge delocalization, which was further manifested by photoluminescence measurements of 1-cyanopyrene-functionalized ruthenium nanoparticles that exhibited a red shift of 40 nm of the emission maximum, in comparison to that of free monomers. The results further highlight the significance of metal−organic contacts in the manipulation of the dynamics of intraparticle charge transfer and the nanoparticle optical and electronic properties.

Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

International Nuclear Information System (INIS)

Zhang, Huijuan; Cen, Wanglai; Liu, Jie; Guo, Jiaxiu; Yin, Huaqiang; Ning, Ping

2015-01-01

Highlights: • Hydroxyl group enhances the adsorption of SO 2 on graphene oxide surface. • Hydroxyl group cuts down the barrier for the oxidation of SO 2 through H-bonding interaction. • A charge transfer channel, from surface hydroxyl group to adsorbed SO 2 molecule, and then from the adsorbed SO 2 to epoxy group, is found to underlie the promotion effects on the oxidation of SO 2 . - Abstract: Carbon materials have been used for low temperature (20–150 °C) catalytic removal of SO 2 from the coal-burned flue gases for a long time, but the mechanism at atomic level is still controversial. Density functional theory was used to investigate the adsorption and oxidation of SO 2 on elaborated graphene oxides (GOs) to discover the insights. It is found that the hydroxyl groups on GO surface possess bi-functional effects: both enhancing the adsorption of SO 2 through H-bonding interaction and reducing the reaction barrier for its oxidation to SO 3 . The promotion of oxidation is related to a pre-activation of the surface epoxy group. Based on Bader population, charge difference and electron localization function analysis, a charge transfer channel is proposed to explain the pre-activation

Functional Group of Spiders in Cultivated Landscape Dominated by Paddy Fields in West Java, Indonesia

Directory of Open Access Journals (Sweden)

I WAYAN SUANA

2009-03-01

Full Text Available Distribution of spiders in all colonized environments is limited by biotic and abiotic factors requiring adaptations with respect to, for example microhabitat choice and hunting behavior. These two factors were frequently used to group spiders into functional groups. In this study our objectives were to (i group of genera of spiders into functional group based on their microhabitat specificity, hunting behavior, and daily activity; and (ii compare the number and composition of functional group of spider at each habitat type and period of paddy growth. The study was conducted at a landscape dominated by paddy fields in Cianjur Watershed for a period of 9 months. Four different habitat types (paddy, vegetable, non-crop, and mixed garden, were sampled using five trapping techniques (pitfall traps, farmcop suction, sweep netting, yellow-pan traps, and sticky traps. The Unweighted Pair-Group Average and the Euclidean Distances were used to generate dendrogram of functional group of spider. We found 14 functional groups of spider at genus level. The number of functional group of spider at four habitat types was differing, but the composition was similar, because all habitats were closed to each other. Habitat structure diversity and disturbance level influenced the number of functional group of spider. Different architecture of vegetation and availability of differ prey during paddy growth, causing the composition of functional group of spider in each period of paddy growth was changed, although its number was unchanged.

Forward charge distributions associated with hadronically produced J/psi particles

International Nuclear Information System (INIS)

Budd, H.S.

1983-01-01

We have measured the forward charge as a function of x/sub F/ of the psi for events produced by 225 Gev/c π-Be interactions. The forward charge is the average difference between the number of positive hadrons and negative hadrons produced in the forward hemisphere. The standard Drell-Yan model predicts that the forward charge should become less negative as the x/sub F/ of the J/psi increases. The measured forward charge becomes more negative as the x/sub F/ of the J/psi increases although it is consistent with being flat as a function of x/sub F/. Hence the data is not consistent with any Drell-Yan type model which assumes the forward charge is not strongly dependent on the hadronic energy left over after the J/psi is formed. 45 references

Gauge-invariant charged, monopole and dyon fields in gauge theories

International Nuclear Information System (INIS)

Froehlich, J.; Marchetti, P.A.

1999-01-01

We propose explicit recipes to construct the Euclidean Green functions of gauge-invariant charged, monopole and dyon fields in four-dimensional gauge theories whose phase diagram contains phases with deconfined electric and/or magnetic charges. In theories with only either abelian electric or magnetic charges, our construction is an Euclidean version of Dirac's original proposal, the magnetic dual of his proposal, respectively. Rigorous mathematical control is achieved for a class of abelian lattice theories. In theories where electric and magnetic charges coexist, our construction of Green functions of electrically or magnetically charged fields involves taking an average over Mandelstam strings or the dual magnetic flux tubes, in accordance with Dirac's flux quantization condition. We apply our construction to 't Hooft-Polyakov monopoles and Julia-Zee dyons. Connections between our construction and the semiclassical approach are discussed

Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces

Energy Technology Data Exchange (ETDEWEB)

Liu Jing, E-mail: liujing27@mail.hust.edu.cn [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China); Cheney, Marcos A. [Department of Natural Sciences, University of Maryland Eastern Shore, Princess Anne, MD 21853 (United States); Wu Fan; Li Meng [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China)

2011-02-15

A systematic theoretical study using density functional theory is performed to provide molecular-level understanding of the effects of chemical functional groups on mercury adsorption on carbonaceous surfaces. The zigzag and armchair edges were used in modeling the carbonaceous surfaces to simulate different adsorption sites. The edge atoms on the upper side of the models are unsaturated to simulate active sites. All calculations (optimizations, energies, and frequencies) were made at B3PW91 density functional theory level, using RCEP60VDZ basis set for mercury and 6-31G(d) pople basis set for other atoms. The results indicate that the embedding of halogen atom can increase the activity of its neighboring site which in turn increases the adsorption capacity of the carbonaceous surface for Hg{sup 0}. The adsorption belongs to chemisorptions, which is in good agreement with the experimental results. For the effects of oxygen functional groups, lactone, carbonyl and semiquinone favor Hg{sup 0} adsorption because they increase the neighboring site's activity for mercury adsorption. On the contrary, phenol and carboxyl functional groups show a physisorption of Hg{sup 0}, and reduce Hg capture. This result can explain the seemingly conflicting experimental results reported in the literature concerning the influence of oxygen functional groups on mercury adsorption on carbonaceous surface.

Quantitative charge-tags for sterol and oxysterol analysis.

Science.gov (United States)

Crick, Peter J; William Bentley, T; Abdel-Khalik, Jonas; Matthews, Ian; Clayton, Peter T; Morris, Andrew A; Bigger, Brian W; Zerbinati, Chiara; Tritapepe, Luigi; Iuliano, Luigi; Wang, Yuqin; Griffiths, William J

2015-02-01

Global sterol analysis is challenging owing to the extreme diversity of sterol natural products, the tendency of cholesterol to dominate in abundance over all other sterols, and the structural lack of a strong chromophore or readily ionized functional group. We developed a method to overcome these challenges by using different isotope-labeled versions of the Girard P reagent (GP) as quantitative charge-tags for the LC-MS analysis of sterols including oxysterols. Sterols/oxysterols in plasma were extracted in ethanol containing deuterated internal standards, separated by C18 solid-phase extraction, and derivatized with GP, with or without prior oxidation of 3β-hydroxy to 3-oxo groups. By use of different isotope-labeled GPs, it was possible to analyze in a single LC-MS analysis both sterols/oxysterols that naturally possess a 3-oxo group and those with a 3β-hydroxy group. Intra- and interassay CVs were sterols/oxysterols in a single analytical run and can be used to identify inborn errors of cholesterol synthesis and metabolism. © 2014 American Association for Clinical Chemistry.

A Generalized Logistic Regression Procedure to Detect Differential Item Functioning among Multiple Groups

Science.gov (United States)

Magis, David; Raiche, Gilles; Beland, Sebastien; Gerard, Paul

2011-01-01

We present an extension of the logistic regression procedure to identify dichotomous differential item functioning (DIF) in the presence of more than two groups of respondents. Starting from the usual framework of a single focal group, we propose a general approach to estimate the item response functions in each group and to test for the presence…

Wigner functions for noncommutative quantum mechanics: A group representation based construction

Energy Technology Data Exchange (ETDEWEB)

Chowdhury, S. Hasibul Hassan, E-mail: shhchowdhury@gmail.com [Chern Institute of Mathematics, Nankai University, Tianjin 300071 (China); Department of Mathematics and Statistics, Concordia University, Montréal, Québec H3G 1M8 (Canada); Ali, S. Twareque, E-mail: twareque.ali@concordia.ca [Department of Mathematics and Statistics, Concordia University, Montréal, Québec H3G 1M8 (Canada)

2015-12-15

This paper is devoted to the construction and analysis of the Wigner functions for noncommutative quantum mechanics, their marginal distributions, and star-products, following a technique developed earlier, viz, using the unitary irreducible representations of the group G{sub NC}, which is the three fold central extension of the Abelian group of ℝ{sup 4}. These representations have been exhaustively studied in earlier papers. The group G{sub NC} is identified with the kinematical symmetry group of noncommutative quantum mechanics of a system with two degrees of freedom. The Wigner functions studied here reflect different levels of non-commutativity—both the operators of position and those of momentum not commuting, the position operators not commuting and finally, the case of standard quantum mechanics, obeying the canonical commutation relations only.

Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells.

Science.gov (United States)

Namuangruk, Supawadee; Sirithip, Kanokkorn; Rattanatwan, Rattanawelee; Keawin, Tinnagon; Kungwan, Nawee; Sudyodsuk, Taweesak; Promarak, Vinich; Surakhot, Yaowarat; Jungsuttiwong, Siriporn

2014-06-28

The charge transfer effect of different meso-substituted linkages on porphyrin analogue 1 (A1, B1 and C1) was theoretically investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The calculated geometry parameters and natural bond orbital analysis reveal that the twisted conformation between porphyrin macrocycle and meso-substituted linkages leads to blocking of the conjugation of the conjugated backbone, and the frontier molecular orbital plot shows that the intramolecular charge transfer of A1, B1 and C1 hardly takes place. In an attempt to improve the photoinduced intramolecular charge transfer ability of the meso-linked zinc porphyrin sensitizer, a strong electron-withdrawing group (CN) was introduced into the anchoring group of analogue 1 forming analogue 2 (A2, B2 and C2). The density difference plot of A2, B2 and C2 shows that the charge transfer properties dramatically improved. The electron injection process has been performed using TDDFT; the direct charge-transfer transition in the A2-(TiO2)38 interacting system takes place; our results strongly indicated that introducing electron-withdrawing groups into the acceptor part of porphyrin dyes can fine-tune the effective conjugation length of the π-spacer and improve intramolecular charge transfer properties, consequently inducing the electron injection process from the anchoring group of the porphyrin dye to the (TiO2)38 surface which may improve the conversion efficiency of the DSSCs. Our calculated results can provide valuable information and a promising outlook for computation-aided sensitizer design with anticipated good properties in further experimental synthesis.

Charge storage in mesoscopic graphitic islands fabricated using AFM bias lithography

Energy Technology Data Exchange (ETDEWEB)

Kurra, Narendra; Basavaraja, S; Kulkarni, G U [Chemistry and Physics of Materials Unit and DST Unit on Nanoscience, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064 (India); Prakash, Gyan; Fisher, Timothy S; Reifenberger, Ronald G, E-mail: kulkarni@jncasr.ac.in, E-mail: reifenbr@purdue.edu [Birck Nanotechnology Center, Purdue University, West Lafayette, IN 47907 (United States)

2011-06-17

Electrochemical oxidation and etching of highly oriented pyrolytic graphite (HOPG) has been achieved using biased atomic force microscopy (AFM) lithography, allowing patterns of varying complexity to be written into the top layers of HOPG. The graphitic oxidation process and the trench geometry after writing were monitored using intermittent contact mode AFM. Electrostatic force microscopy reveals that the isolated mesoscopic islands formed during the AFM lithography process become positively charged, suggesting that they are laterally isolated from the surrounding HOPG substrate. The electrical transport studies of these laterally isolated finite-layer graphitic islands enable detailed characterization of electrical conduction along the c-direction and reveal an unexpected stability of the charged state. Utilizing conducting-atomic force microscopy, the measured I(V) characteristics revealed significant non-linearities. Micro-Raman studies confirm the presence of oxy functional groups formed during the lithography process.

Reconfigurable and writable magnetic charge crystals

Science.gov (United States)

Wang, Yong-Lei; Xiao, Zhi-Li; Kwok, Wai-Kwong

2017-07-18

Artificial ices enable the study of geometrical frustration by design and through direct observation. It has, however, proven difficult to achieve tailored long-range ordering of their diverse configurations, limiting both fundamental and applied research directions. An artificial spin structure design is described that produces a magnetic charge ice with tunable long-range ordering of eight different configurations. A technique is also developed to precisely manipulate the local magnetic charge states and demonstrate write-read-erase multi-functionality at room temperature. This globally reconfigurable and locally writable magnetic charge ice provides a setting for designing magnetic monopole defects, tailoring magnetics and controlling the properties of other two-dimensional materials.

Depilating Global Charge From Thermal Black Holes

CERN Document Server

March-Russell, John David; March-Russell, John; Wilczek, Frank

2001-01-01

At a formal level, there appears to be no difficulty involved in introducing a chemical potential for a globally conserved quantum number into the partition function for space-time including a black hole. Were this possible, however, it would provide a form of black hole hair, and contradict the idea that global quantum numbers are violated in black hole evaporation. We demonstrate dynamical mechanisms that negate the formal procedure, both for topological charge (Skyrmions) and complex scalar-field charge. Skyrmions collapse to the horizon; scalar-field charge fluctuates uncontrollably.

Different charges in the same bunch train at the European XFEL

Energy Technology Data Exchange (ETDEWEB)

Kot, Yauhen; Limberg, Torsten; Zagorodnov, Igor

2013-11-15

The injector of the European XFEL was initially designed for the operation with 1nC bunch charges. Later the flexibility of the nominal design of the injector with respect to the bunch charge was studied and extended also for smaller bunch charges down to 20 pC. A very tempting upgrade of this extension would be the operation of the European XFEL with different charges in the same train. It would make it suitable also for the experiments which require simultaneously different SASE pulse length or radiation power. Operation of two bunches within the same train sets new requirements on the working points of the injector which are to be satisfied additionally to the ones of a single charge operation. From the beam dynamics point of view here is to mention the similarity of the beam optical functions after the first accelerating module and suitable for lasing shapes of both bunches in the train at the end of the linac. Due to different charges and thus to different space charge forces which act on bunches during the passage of the linac the last condition cannot be easily satisfied even if the similarity of optical functions at the beginning of the linac is achieved. A more subtle analysis of the interplay between mismatch of beam optical functions, emittance growth in the injector and different 6D beam dynamics in the linac is needed with the final goal of successful lasing of both charges. In this paper we have investigated the possibility of the operation of different charges in the bunch train for the nominal design of the injector and for the case that it is extended by an additional laser system on the cathode. We have examined the problem of similarity of beam optical functions for different bunches in a train. We report also about the sensitivity of the beam optical functions on the chosen compression scenario and give an overview over the working points for the settings at the injector for single charge operation as well as combined working points for

Different charges in the same bunch train at the European XFEL

International Nuclear Information System (INIS)

Kot, Yauhen; Limberg, Torsten; Zagorodnov, Igor

2013-11-01

The injector of the European XFEL was initially designed for the operation with 1nC bunch charges. Later the flexibility of the nominal design of the injector with respect to the bunch charge was studied and extended also for smaller bunch charges down to 20 pC. A very tempting upgrade of this extension would be the operation of the European XFEL with different charges in the same train. It would make it suitable also for the experiments which require simultaneously different SASE pulse length or radiation power. Operation of two bunches within the same train sets new requirements on the working points of the injector which are to be satisfied additionally to the ones of a single charge operation. From the beam dynamics point of view here is to mention the similarity of the beam optical functions after the first accelerating module and suitable for lasing shapes of both bunches in the train at the end of the linac. Due to different charges and thus to different space charge forces which act on bunches during the passage of the linac the last condition cannot be easily satisfied even if the similarity of optical functions at the beginning of the linac is achieved. A more subtle analysis of the interplay between mismatch of beam optical functions, emittance growth in the injector and different 6D beam dynamics in the linac is needed with the final goal of successful lasing of both charges. In this paper we have investigated the possibility of the operation of different charges in the bunch train for the nominal design of the injector and for the case that it is extended by an additional laser system on the cathode. We have examined the problem of similarity of beam optical functions for different bunches in a train. We report also about the sensitivity of the beam optical functions on the chosen compression scenario and give an overview over the working points for the settings at the injector for single charge operation as well as combined working points for

Inductive effect of methyl group in a series of methylated indoles: A ...

Indian Academy of Sciences (India)

Vol. 125, No. 4, July 2013, pp. 905–912. c Indian Academy of Sciences. Inductive effect of methyl group in a series of methylated indoles: A graph theoretical analysis in the light of density functional theory and correlation with experimental charge transfer transition energies. AMIT S TIWARYa,∗ and ASOK K MUKHERJEEb.

Microscopic entropy of the charged BTZ black hole

International Nuclear Information System (INIS)

Cadoni, Mariano; Melis, Maurizio; Setare, Mohammad R

2008-01-01

The charged BTZ black hole is characterized by a power-law curvature singularity generated by the electric charge of the hole. The curvature singularity produces ln r terms in the asymptotic expansion of the gravitational field and divergent contributions to the boundary terms. We show that these boundary deformations can be generated by the action of the conformal group in two dimensions and that an appropriate renormalization procedure allows for the definition of finite boundary charges. In the semiclassical regime the central charge of the dual CFT turns out to be that calculated by Brown and Henneaux, whereas the charge associated with time translation is given by the renormalized black hole mass. We then show that the Cardy formula reproduces exactly the Bekenstein-Hawking entropy of the charged BTZ black hole

Effective charge versus bare charge: an analytical estimate for colloids in the infinite dilution limit

International Nuclear Information System (INIS)

Aubouy, Miguel; Trizac, Emmanuel; Bocquet, Lyderic

2003-01-01

We propose an analytical approximation for the dependence of the effective charge on the bare charge for spherical and cylindrical macro-ions as a function of the size of the colloid and salt content, for the situation of a unique colloid immersed in a sea of electrolyte (where the definition of an effective charge is non-ambiguous). Our approach is based on the Poisson-Boltzmann (PB) mean-field theory. Mathematically speaking, our estimate is asymptotically exact in the limit κa >> 1, where a is the radius of the colloid and κ is the inverse screening length. In practice, a careful comparison with effective charge parameters, obtained by numerically solving the full nonlinear PB theory, proves that our estimate is good down to κa ∼ 1. This is precisely the limit appropriate to treat colloidal suspensions. A particular emphasis is put on the range of parameters suitable to describe both single and double strand DNA molecules under physiological conditions

High speed auto-charging system for condenser bank

International Nuclear Information System (INIS)

Mizuno, Yasunori; Bito, Fumio; Fujita, Kazuhiko; Sometani, Taro

1987-01-01

A current-control type high-speed charging system, which is intended for auto-charging of the condenser bank, is developed. Moreover, the system can also serve to compensate the current leakage from the condenser bank so that the charged voltage can be kept constant. The system consists of a sequence circuit, a charging current control circuit (or auto-charging circuit) and a charging circuit. The auto-charging circuit is characterized by the use of a triac to control the current. The current, controlled by the circuit, is supplied to the condenser bank through a step-up transformer and voltage doubler rectifier circuit. It is demonstrated that the use of the high-speed auto-charging circuit can largely decrease the required charging time, compared to constant voltage charging. In addition, the compensation function is shown to serve effectively for maintaining a constant voltage after the completion of charging. The required charging time is decreases as the charging current increases. The maximum charging current is decided by the rating of the traic and the current rating of the rectifier diode in the secondary circuit. Major components of these circuits have decreased impedances to minimize the effect of noise, so that the possibility of an accident can be eliminated. Other various improvements are made in the grounding circuit and the charging protection circuit in order to ensure safety. (Nogami, K.)

Independents' group posts loss

International Nuclear Information System (INIS)

Sanders, V.; Price, R.B.

1992-01-01

Low oil gas prices and special charges caused the group of 50 U.S. independent producers Oil and Gas Journal tracks to post a combined loss in first half 1992. The group logged a net loss of $53 million in the first half compared with net earnings of $354 million in first half 1991, when higher oil prices during the Persian Gulf crisis buoyed earnings in spite of crude oil and natural gas production declines. The combined loss in the first half follows a 45% drop in the group's earnings in 1991 and compares with the OGJ group of integrated oil companies whose first half 1992 income fell 47% from the prior year. Special charges, generally related to asset writedowns, accounted for most of the almost $560 million in losses posted by about the third of the group. Nerco Oil and Gas Inc., Vancouver, Wash., alone accounted for almost half that total with charges related to an asset writedown of $238 million in the first quarter. Despite the poor first half performance, the outlook is bright for sharply improved group earnings in the second half, assuming reasonably healthy oil and gas prices and increased production resulting from acquisitions and in response to those prices

Spin-Charge Separation in Finite Length Metallic Carbon Nanotubes

KAUST Repository

Zhang, Yongyou; Zhang, Qingyun; Schwingenschlö gl, Udo

2017-01-01

Using time-dependent density functional theory, we study the optical excitations in finite length carbon nanotubes. Evidence of spin-charge separation is given in the spacetime domain. We demonstrate that the charge density wave is due to collective

Nest Digging by Leaf-Cutting Ants: Effect of Group Size and Functional Structures

Directory of Open Access Journals (Sweden)

Roberto da Silva Camargo

2012-01-01

Full Text Available Leaf-cutting ant workers dig underground chambers, for housing their symbiotic fungus, interconnected by a vast quantity of tunnels whose function is to permit the entrance of food (leaves, gaseous exchanges, and movement of workers, offspring, and the queen. Digging is a task executed by a group of workers, but little is known about the group effect and group-constructed functional structures. Thus, we analyzed the structures formed by worker groups (5, 10, 20, and 40 individuals of the leaf-cutting ant, Atta sexdens rubropilosa, for 2 days of excavation. The digging arena was the same for the 4 groups, with each group corresponding to a different density. Our results verified a pattern of tunneling by the workers, but no chamber was constructed. The group effect is well known, since the 40-worker group dug significantly more than the groups of 5, 10, and 20. These groups did not differ statistically from each other. Analysis of load/worker verified that workers of the smallest group carried the greatest load. Our paper demonstrates the group effect on the digging of nests, namely, that excavation is proportional to group size, but without emergence of a functional structure such as a chamber.

Profitability recent open stock funds in Brazil: analysis of the performance of a management Funds Group active in relation to management fees charged for resource managers

Directory of Open Access Journals (Sweden)

Sergio Ricardo Mendes Vasconcelos

2016-10-01

Full Text Available This paper aimed to evaluate the performance of a specific group of active management equity investments funds relating it to the management fees charged by managers in order to answer the following research problem: open equity funds with active management, that charge higher management fees, are those that provide the best returns for the investor? The objective was to test the hypothesis under which it is evident that the funds that charged the highest rates are those with the best performances evaluated according to the average yield of the last five years. To achieve this objective, a study of descriptive nature was carried out with a quantitative approach having as object of study the profitability of Brazilian Equity Fund ranked by the Brazilian Association of Financial and Capital Markets (Anbima as IBX Active Equity Funds in the period 2010 to 2014. The analyzed returns were calculated from the Information ratio index, which measures the risk-adjusted return of the asset class. The study found no correlation between the performance of the funds and charged management fees.

Tokamak rotation and charge exchange

International Nuclear Information System (INIS)

Hazeltine, R.D.; Rowan, W.L.; Solano, E.R.; Valanju, P.M.

1991-01-01

In the absence of momentum input, tokamak toroidal rotation rates are typically small - no larger in particular than poloidal rotation - even when the radial electric field is strong, as near the plasma edge. This circumstance, contradicting conventional neoclassical theory, is commonly attributed to the rotation damping effect of charge exchange, although a detailed comparison between charge-exchange damping theory and experiment is apparently unavailable. Such a comparison is attempted here in the context of recent TEXT experiments, which compare rotation rates, both poloidal and toroidal, in helium and hydrogen discharges. The helium discharges provide useful data because they are nearly free of ion-neutral charge exchange; they have been found to rotate toroidally in reasonable agreement with neoclassical predictions. The hydrogen experiments show much smaller toroidal motion as usual. The theoretical calculation uses the full charge-exchange operator and assumes plateau collisionality, roughly consistent with the experimental conditions. The authors calculate the ion flow as a function of v cx /v c , where v cx is the charge exchange rate and v c the Coulomb collision frequency. The results are in reasonable accord with the observations. 1 ref

Simple standard model extension by heavy charged scalar

Science.gov (United States)

Boos, E.; Volobuev, I.

2018-05-01

We consider a Standard Model (SM) extension by a heavy charged scalar gauged only under the UY(1 ) weak hypercharge gauge group. Such an extension, being gauge invariant with respect to the SM gauge group, is a simple special case of the well-known Zee model. Since the interactions of the charged scalar with the Standard Model fermions turn out to be significantly suppressed compared to the Standard Model interactions, the charged scalar provides an example of a long-lived charged particle being interesting to search for at the LHC. We present the pair and single production cross sections of the charged scalar at different colliders and the possible decay widths for various boson masses. It is shown that the current ATLAS and CMS searches at 8 and 13 TeV collision energy lead to the bounds on the scalar boson mass of about 300-320 GeV. The limits are expected to be much larger for higher collision energies and, assuming 15 a b-1 integrated luminosity, reach about 2.7 TeV at future 27 TeV LHC thus covering the most interesting mass region.

Computing the effective action with the functional renormalization group

Energy Technology Data Exchange (ETDEWEB)

Codello, Alessandro [CP3-Origins and the Danish IAS University of Southern Denmark, Odense (Denmark); Percacci, Roberto [SISSA, Trieste (Italy); INFN, Sezione di Trieste, Trieste (Italy); Rachwal, Leslaw [Fudan University, Department of Physics, Center for Field Theory and Particle Physics, Shanghai (China); Tonero, Alberto [ICTP-SAIFR and IFT, Sao Paulo (Brazil)

2016-04-15

The ''exact'' or ''functional'' renormalization group equation describes the renormalization group flow of the effective average action Γ{sub k}. The ordinary effective action Γ{sub 0} can be obtained by integrating the flow equation from an ultraviolet scale k = Λ down to k = 0. We give several examples of such calculations at one-loop, both in renormalizable and in effective field theories. We reproduce the four-point scattering amplitude in the case of a real scalar field theory with quartic potential and in the case of the pion chiral Lagrangian. In the case of gauge theories, we reproduce the vacuum polarization of QED and of Yang-Mills theory. We also compute the two-point functions for scalars and gravitons in the effective field theory of scalar fields minimally coupled to gravity. (orig.)

Adsorption and oxidation of SO{sub 2} by graphene oxides: A van der Waals density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Zhang, Huijuan [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, 650500 (China); Cen, Wanglai, E-mail: cenwanglai@scu.edu.cn [College of Architecture and Environment, Sichuan University, Chengdu 610065 (China); National Engineering Technology Research Center for Flue Gas Desulfurization, Chengdu 610065 (China); Liu, Jie [Department of Environment Engineering, Chengdu University of Information Technology, Chengdu 610025 (China); Guo, Jiaxiu [College of Architecture and Environment, Sichuan University, Chengdu 610065 (China); National Engineering Technology Research Center for Flue Gas Desulfurization, Chengdu 610065 (China); Yin, Huaqiang [College of Architecture and Environment, Sichuan University, Chengdu 610065 (China); National Engineering Technology Research Center for Flue Gas Desulfurization, Chengdu 610065 (China); Institute of New Energy and Low Carbon Technology, Sichuan University, Chengdu 610065 (China); Ning, Ping, E-mail: ningping58@sina.com [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, 650500 (China)

2015-01-01

Highlights: • Hydroxyl group enhances the adsorption of SO{sub 2} on graphene oxide surface. • Hydroxyl group cuts down the barrier for the oxidation of SO{sub 2} through H-bonding interaction. • A charge transfer channel, from surface hydroxyl group to adsorbed SO{sub 2} molecule, and then from the adsorbed SO{sub 2} to epoxy group, is found to underlie the promotion effects on the oxidation of SO{sub 2}. - Abstract: Carbon materials have been used for low temperature (20–150 °C) catalytic removal of SO{sub 2} from the coal-burned flue gases for a long time, but the mechanism at atomic level is still controversial. Density functional theory was used to investigate the adsorption and oxidation of SO{sub 2} on elaborated graphene oxides (GOs) to discover the insights. It is found that the hydroxyl groups on GO surface possess bi-functional effects: both enhancing the adsorption of SO{sub 2} through H-bonding interaction and reducing the reaction barrier for its oxidation to SO{sub 3}. The promotion of oxidation is related to a pre-activation of the surface epoxy group. Based on Bader population, charge difference and electron localization function analysis, a charge transfer channel is proposed to explain the pre-activation.

Full charge-density calculation of the surface energy of metals

DEFF Research Database (Denmark)

Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

1994-01-01

of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

Biogeographical boundaries, functional group structure and diversity of Rocky Shore communities along the Argentinean coast.

Directory of Open Access Journals (Sweden)

Evie A Wieters

Full Text Available We investigate the extent to which functional structure and spatial variability of intertidal communities coincide with major biogeographical boundaries, areas where extensive compositional changes in the biota are observed over a limited geographic extension. We then investigate whether spatial variation in the biomass of functional groups, over geographic (10's km and local (10's m scales, could be associated to species diversity within and among these groups. Functional community structure expressed as abundance (density, cover and biomass and composition of major functional groups was quantified through field surveys at 20 rocky intertidal shores spanning six degrees of latitude along the southwest Atlantic coast of Argentina and extending across the boundaries between the Argentinean and Magellanic Provinces. Patterns of abundance of individual functional groups were not uniformly matched with biogeographical regions. Only ephemeral algae showed an abrupt geographical discontinuity coincident with changes in biogeographic boundaries, and this was limited to the mid intertidal zone. We identified 3-4 main 'groups' of sites in terms of the total and relative abundance of the major functional groups, but these did not coincide with biogeographical boundaries, nor did they follow latitudinal arrangement. Thus, processes that determine the functional structure of these intertidal communities are insensitive to biogeographical boundaries. Over both geographical and local spatial scales, and for most functional groups and tidal levels, increases in species richness within the functional group was significantly associated to increased total biomass and reduced spatial variability of the group. These results suggest that species belonging to the same functional group are sufficiently uncorrelated over space (i.e. metres and site-to-site to stabilize patterns of biomass variability and, in this manner, provide a buffer, or "insurance", against

Self-excitation of space charge waves

DEFF Research Database (Denmark)

Lyuksyutov, Sergei; Buchhave, Preben; Vasnetsov, Mikhail

1997-01-01

We report a direct observation of space charge waves in photorefractive crystals with point group 23 (sillenites) based on their penetration into an area with uniform light illumination. It is shown experimentally that the quality factor of the waves increases substantially with respect to what c...... current theory predicts [B. Sturman el al., Appl. Phys. A 55, 235 (1992)]. This results in the appearance of strong spontaneous beams caused by space charge wave self-excitation....

Morphological and functional diversity of primary producers group in savannas

International Nuclear Information System (INIS)

Medina, E.

1996-01-01

The meaning of biological diversity for the operation and stability of natural ecosystems is matter of great theoretical and practical interest. The appearance and permanency of species in a given atmosphere indicates its capacity to compete with other species with similar habit and requirements, and to accumulate the resources that allow its reproduction. On the other hand, the coexistence of similar species in the same ecosystem allows to wonder if ever biological redundancy exists, that is to say, if several species coexist with the same function inside the ecosystem, so that the disappearance of one of them would not have biological significant consequences. A strategy to simplify the analysis of relationships between biodiversity and ecosystems operation is by grouping species with similar function, called functional groups. In this work the the primary producers functional group is analyzed, essentially superiors plants, in a savannas ecosystems. The analysis establishes that the gives the primary producers group is heterogeneous and complex, so much morphological as functionally: 1) the structural complexity and diversity forms of life in an savannas ecosystem are associated with the stratified exploitation of resources over (light) and under the floor (nourishment and water). Changes in diversity that affect the system structure will probably also affect its operations. 2 )Very similar morphological species can differ physiologically up to constitute production units with contrasting nutritional requirements. The echo-physiologic analysis of this differentiation can explain the habitat preferences that are naturally observed. 3) The long-time permanency of rare species, of low frequency, show the inability of dominant species to capture all the available resources. 4) The primary producers and the floor microorganisms have strong interactions. Changes in the community composition can generate significant changes in other community. These biotic interactions

Interpersonal distance regulates functional grouping tendencies of agents in team sports.

Science.gov (United States)

Passos, Pedro; Milho, João; Fonseca, Sofia; Borges, João; Araújo, Duarte; Davids, Keith

2011-01-01

The authors examined whether, similar to collective agent behaviors in complex, biological systems (e.g., schools of fish and colonies of ants), performers in team sports displayed functional coordination tendencies, based on local interaction rules during performance. To investigate this issue, they used videogrammetry and digitizing procedures to observe interpersonal interactions in common 4 versus 2 + 2 subphases of the team sport of rugby union, involving 16 participants aged between 16 and 17 years of age. They observed pattern-forming dynamics in attacking subunits (n = 4 players) attempting to penetrate 2 defensive lines (n = 2 players in each). Data showed that within each attacking subunit, the 4 players displayed emergent functional grouping tendencies that differed between the 2 defensive lines. Results confirmed that grouping tendencies in attacking subunits of team games are sensitive to different task constraints, such as relative positioning to nearest defenders. It was concluded that running correlations were particularly useful for measuring the level of interpersonal coordination in functional grouping tendencies within attacking subunits.

Toward a standardized structural-functional group connectome in MNI space.

Science.gov (United States)

Horn, Andreas; Blankenburg, Felix

2016-01-01

The analysis of the structural architecture of the human brain in terms of connectivity between its subregions has provided profound insights into its underlying functional organization and has coined the concept of the "connectome", a structural description of the elements forming the human brain and the connections among them. Here, as a proof of concept, we introduce a novel group connectome in standard space based on a large sample of 169 subjects from the Enhanced Nathan Kline Institute-Rockland Sample (eNKI-RS). Whole brain structural connectomes of each subject were estimated with a global tracking approach, and the resulting fiber tracts were warped into standard stereotactic (MNI) space using DARTEL. Employing this group connectome, the results of published tracking studies (i.e., the JHU white matter and Oxford thalamic connectivity atlas) could be largely reproduced directly within MNI space. In a second analysis, a study that examined structural connectivity between regions of a functional network, namely the default mode network, was reproduced. Voxel-wise structural centrality was then calculated and compared to others' findings. Furthermore, including additional resting-state fMRI data from the same subjects, structural and functional connectivity matrices between approximately forty thousand nodes of the brain were calculated. This was done to estimate structure-function agreement indices of voxel-wise whole brain connectivity. Taken together, the combination of a novel whole brain fiber tracking approach and an advanced normalization method led to a group connectome that allowed (at least heuristically) performing fiber tracking directly within MNI space. Such an approach may be used for various purposes like the analysis of structural connectivity and modeling experiments that aim at studying the structure-function relationship of the human connectome. Moreover, it may even represent a first step toward a standard DTI template of the human brain

Magnetically charged calorons with non-trivial holonomy

Science.gov (United States)

Kato, Takumi; Nakamula, Atsushi; Takesue, Koki

2018-06-01

Instantons in pure Yang-Mills theories on partially periodic space R^3× {S}^1 are usually called calorons. The background periodicity brings on characteristic features of calorons such as non-trivial holonomy, which plays an essential role for confinement/deconfinement transition in pure Yang-Mills gauge theory. For the case of gauge group SU(2), calorons can be interpreted as composite objects of two constituent "monopoles" with opposite magnetic charges. There are often the cases that the two monopole charges are unbalanced so that the calorons possess net magnetic charge in R3. In this paper, we consider several mechanism how such net magnetic charges appear for certain types of calorons through the ADHM/Nahm construction with explicit examples. In particular, we construct analytically the gauge configuration of the (2 , 1)-caloron with U(1)-symmetry, which has intrinsically magnetic charge.

Ab initio charge analysis of pure and hydrogenated perovskites

DEFF Research Database (Denmark)

Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan

2011-01-01

We present a density functional theory based Bader analysis on the charge distribution in pure and hydrogenated SrTiO3. We find the hydrogen defect carries a +0.56e charge and the OH defect carrying a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support th...

Nickel-Hydrogen Battery Fault Clearing at Low State of Charge

Science.gov (United States)

Lurie, C.

1997-01-01

Fault clearing currents were achieved and maintained at discharge rates from C/2 to C/3 at high and low states of charge. The fault clearing plateau voltage is strong function of: discharge current, and voltage-prior-to-the-fault-clearing-event and a weak function of state of charge. Voltage performance, for the range of conditions reported, is summarized.

Complexation behavior of oppositely charged polyelectrolytes: Effect of charge distribution

International Nuclear Information System (INIS)

Zhao, Mingtian; Li, Baohui; Zhou, Jihan; Su, Cuicui; Niu, Lin; Liang, Dehai

2015-01-01

Complexation behavior of oppositely charged polyelectrolytes in a solution is investigated using a combination of computer simulations and experiments, focusing on the influence of polyelectrolyte charge distributions along the chains on the structure of the polyelectrolyte complexes. The simulations are performed using Monte Carlo with the replica-exchange algorithm for three model systems where each system is composed of a mixture of two types of oppositely charged model polyelectrolyte chains (EGEG) 5 /(KGKG) 5 , (EEGG) 5 /(KKGG) 5 , and (EEGG) 5 /(KGKG) 5 , in a solution including explicit solvent molecules. Among the three model systems, only the charge distributions along the chains are not identical. Thermodynamic quantities are calculated as a function of temperature (or ionic strength), and the microscopic structures of complexes are examined. It is found that the three systems have different transition temperatures, and form complexes with different sizes, structures, and densities at a given temperature. Complex microscopic structures with an alternating arrangement of one monolayer of E/K monomers and one monolayer of G monomers, with one bilayer of E and K monomers and one bilayer of G monomers, and with a mixture of monolayer and bilayer of E/K monomers in a box shape and a trilayer of G monomers inside the box are obtained for the three mixture systems, respectively. The experiments are carried out for three systems where each is composed of a mixture of two types of oppositely charged peptide chains. Each peptide chain is composed of Lysine (K) and glycine (G) or glutamate (E) and G, in solution, and the chain length and amino acid sequences, and hence the charge distribution, are precisely controlled, and all of them are identical with those for the corresponding model chain. The complexation behavior and complex structures are characterized through laser light scattering and atomic force microscopy measurements. The order of the apparent weight

Functional Groups Quantification of Chondritic Organics by XANES Spectroscopy

Science.gov (United States)

Le Guillou, C.; Bernard, S.

2017-07-01

We have developed a new method to quantify the functional group concentration of organics using STXM-XANES. Applied to IOM and in situ FIB sections measurement, it reveals a lower aromaticity than expected from previous NMR results (35% vs. 60%).

Lie n-algebras of BPS charges

Energy Technology Data Exchange (ETDEWEB)

Sati, Hisham [University of Pittsburgh,Pittsburgh, PA, 15260 (United States); Mathematics Program, Division of Science and Mathematics, New York University Abu Dhabi,Saadiyat Island, Abu Dhabi (United Arab Emirates); Schreiber, Urs [Mathematics Institute of the Academy,Žitna 25, Praha 1, 115 67 (Czech Republic)

2017-03-16

We uncover higher algebraic structures on Noether currents and BPS charges. It is known that equivalence classes of conserved currents form a Lie algebra. We show that at least for target space symmetries of higher parameterized WZW-type sigma-models this naturally lifts to a Lie (p+1)-algebra structure on the Noether currents themselves. Applied to the Green-Schwarz-type action functionals for super p-brane sigma-models this yields super Lie (p+1)-algebra refinements of the traditional BPS brane charge extensions of supersymmetry algebras. We discuss this in the generality of higher differential geometry, where it applies also to branes with (higher) gauge fields on their worldvolume. Applied to the M5-brane sigma-model we recover and properly globalize the M-theory super Lie algebra extension of 11-dimensional superisometries by 2-brane and 5-brane charges. Passing beyond the infinitesimal Lie theory we find cohomological corrections to these charges in higher analogy to the familiar corrections for D-brane charges as they are lifted from ordinary cohomology to twisted K-theory. This supports the proposal that M-brane charges live in a twisted cohomology theory.

Electric vehicle system for charging and supplying electrical power

Science.gov (United States)

Su, Gui Jia

2010-06-08

A power system that provides power between an energy storage device, an external charging-source/load, an onboard electrical power generator, and a vehicle drive shaft. The power system has at least one energy storage device electrically connected across a dc bus, at least one filter capacitor leg having at least one filter capacitor electrically connected across the dc bus, at least one power inverter/converter electrically connected across the dc bus, and at least one multiphase motor/generator having stator windings electrically connected at one end to form a neutral point and electrically connected on the other end to one of the power inverter/converters. A charging-sourcing selection socket is electrically connected to the neutral points and the external charging-source/load. At least one electronics controller is electrically connected to the charging-sourcing selection socket and at least one power inverter/converter. The switch legs in each of the inverter/converters selected by the charging-source/load socket collectively function as a single switch leg. The motor/generators function as an inductor.

Hydrological-niche models predict water plant functional group distributions in diverse wetland types.

Science.gov (United States)

Deane, David C; Nicol, Jason M; Gehrig, Susan L; Harding, Claire; Aldridge, Kane T; Goodman, Abigail M; Brookes, Justin D

2017-06-01

Human use of water resources threatens environmental water supplies. If resource managers are to develop policies that avoid unacceptable ecological impacts, some means to predict ecosystem response to changes in water availability is necessary. This is difficult to achieve at spatial scales relevant for water resource management because of the high natural variability in ecosystem hydrology and ecology. Water plant functional groups classify species with similar hydrological niche preferences together, allowing a qualitative means to generalize community responses to changes in hydrology. We tested the potential for functional groups in making quantitative prediction of water plant functional group distributions across diverse wetland types over a large geographical extent. We sampled wetlands covering a broad range of hydrogeomorphic and salinity conditions in South Australia, collecting both hydrological and floristic data from 687 quadrats across 28 wetland hydrological gradients. We built hydrological-niche models for eight water plant functional groups using a range of candidate models combining different surface inundation metrics. We then tested the predictive performance of top-ranked individual and averaged models for each functional group. Cross validation showed that models achieved acceptable predictive performance, with correct classification rates in the range 0.68-0.95. Model predictions can be made at any spatial scale that hydrological data are available and could be implemented in a geographical information system. We show the response of water plant functional groups to inundation is consistent enough across diverse wetland types to quantify the probability of hydrological impacts over regional spatial scales. © 2017 by the Ecological Society of America.

The Effectiveness of Transactional Analysis Group-counseling on the Improvement of Couples’ Family Functioning

Directory of Open Access Journals (Sweden)

Ghorban Ali Yahyaee

2015-06-01

Full Text Available Background & Aims of the Study: Family functioning is among the most important factors ensuring the mental health of family members. Disorder or disturbance in family functioning would cause many psychological problems for family members. Current study intended to examine the effectiveness of transactional analysis group counseling on the improvement of couple's family functioning. Materials & Methods: The design of the study is as semi experimental research with pretest and posttest with follow up and control group. Statistical population consists all couples referring to the psychological and counseling centers of Rasht city in 2012. Samples were selected at first by available sampling method and after completing family assessment  device, and obtaining score for enter to research, were placement using random sampling method in two experimental and control groups (N = 8 couples per group. The experimental group participated in 12 sessions of group counseling based on transactional analysis and control group received no intervention. The gathered data were analyzed using covariance analysis. Results: The results show that there are significant differences between the pre-test and post test scores of the experimental group. This difference is significant at the level of 0.05. Therefore it seems that transactional group therapy improved the dimensions of family functioning in couples. Conclusions: The results indicated that transactional analysis group counseling can improve the family functioning and use this approach to working with couples is recommended.

An advanced Lithium-ion battery optimal charging strategy based on a coupled thermoelectric model

International Nuclear Information System (INIS)

Liu, Kailong; Li, Kang; Yang, Zhile; Zhang, Cheng; Deng, Jing

2017-01-01

Lithium-ion batteries are widely adopted as the power supplies for electric vehicles. A key but challenging issue is to achieve optimal battery charging, while taking into account of various constraints for safe, efficient and reliable operation. In this paper, a triple-objective function is first formulated for battery charging based on a coupled thermoelectric model. An advanced optimal charging strategy is then proposed to develop the optimal constant-current-constant-voltage (CCCV) charge current profile, which gives the best trade-off among three conflicting but important objectives for battery management. To be specific, a coupled thermoelectric battery model is first presented. Then, a specific triple-objective function consisting of three objectives, namely charging time, energy loss, and temperature rise (both the interior and surface), is proposed. Heuristic methods such as Teaching-learning-based-optimization (TLBO) and particle swarm optimization (PSO) are applied to optimize the triple-objective function, and their optimization performances are compared. The impacts of the weights for different terms in the objective function are then assessed. Experimental results show that the proposed optimal charging strategy is capable of offering desirable effective optimal charging current profiles and a proper trade-off among the conflicting objectives. Further, the proposed optimal charging strategy can be easily extended to other battery types.

The effects of electromagnetic space-charge fields in RF photocathode guns

International Nuclear Information System (INIS)

Park, C.S.; Hess, M.

2010-01-01

In high-brightness rf photocathode guns, the effects of space-charge are important for electron bunches with high bunch charge. In an effort to accurately simulate the effects of these space-charge fields without the presence of numerical grid dispersion, a Green's function based code called IRPSS (Indiana Rf Photocathode Source Simulator) was developed. In this paper, we show the results of numerical simulations of the Argonne Wakefield Accelerator photocathode gun using IRPSS, and compare them with the results of an electrostatic Green's function version of IRPSS.

q-deformed charged fermion coherent states and SU(3) charged, Hyper-charged fermion coherent states

International Nuclear Information System (INIS)

Hao Sanru; Li Guanghua; Long Junyan

1994-01-01

By virtue of the algebra of the q-deformed fermion oscillators, the q-deformed charged fermion coherent states and SU(3) charged, hyper-charged fermion coherent states are discussed. The explicit forms of the two kinds of coherent states mentioned above are obtained by making use of the completeness of base vectors in the q-fermion Fock space. By comparing the q-deformed results with the ordinary results, it is found that the q-deformed charged fermion coherent states and SU(3) charged, hyper-charged fermion coherent states are automatically reduced to the ordinary charged fermion coherent states and SU(3) charged hyper-charged fermion coherent states if the deformed parameter q→1

Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials.

Science.gov (United States)

Qi, Xuejun; Song, Wenwu; Shi, Jianwei

2017-01-01

Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite's chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface.

Charge collection in the Silicon Drift Detectors of the ALICE experiment

CERN Document Server

Alessandro, B; Batigne, G; Beolé, S; Biolcati, E; Cerello, P; Coli, S; Corrales Morales, Y; Crescio, E; De Remigis, P; Falchieri, D; Giraudo, G; Giubellino, P; Lea, R; Marzari Chiesa, A; Masera, M; Mazza, G; Ortona, G; Prino, F; Ramello, L; Rashevsky, A; Riccati, L; Rivetti, A; Senyukov, S; Siciliano, M; Sitta, M; Subieta, M; Toscano, L; Tosello, F

2010-01-01

A detailed study of charge collection efficiency has been performed on the Silicon Drift Detectors (SDD) of the ALICE experiment. Three different methods to study the collected charge as a function of the drift time have been implemented. The first approach consists in measuring the charge at different injection distances moving an infrared laser by means of micrometric step motors. The second method is based on the measurement of the charge injected by the laser at fixed drift distance and varying the drift field, thus changing the drift time. In the last method, the measurement of the charge deposited by atmospheric muons is used to study the charge collection efficiency as a function of the drift time. The three methods gave consistent results and indicated that no charge loss during the drift is observed for the sensor types used in 99% of the SDD modules mounted on the ALICE Inner Tracking System. The atmospheric muons have also been used to test the effect of the zero-suppression applied to reduce the d...

Functional group composition of ambient and source organic aerosols determined by tandem mass spectrometry

Energy Technology Data Exchange (ETDEWEB)

Dron, J.; El Haddad, I.; Temime-Roussel, B.; Wortham, H.; Marchand, N. [Univ Aix Marseille, CNRS, Lab Chim Provence, Equipe Instrumentat and React Atmospher, UMR 6264, F-13331 Marseille 3 (France); Jaffrezo, J.L. [Univ Grenoble 1, CNRS, UMR 5183, Lab Glaciol and Geophys Environm, F-38402 St Martin Dheres (France)

2010-07-01

The functional group composition of various organic aerosols (OA) is investigated using a recently developed analytical approach based on atmospheric pressure chemical ionisation-tandem mass spectrometry (APCIMS/MS). The determinations of three functional groups contents are performed quantitatively by neutral loss (carboxylic and carbonyl groups, R-COOH and R-CO-R' respectively) and precursor ion (nitro groups, R-NO{sub 2}) scanning modes of a tandem mass spectrometer. Major organic aerosol sources are studied: vehicular emission and wood combustion for primary aerosol sources; and a secondary organic aerosol (SOA) produced through photooxidation of o-xylene. The results reveal significant differences in the functional group contents of these source aerosols. The laboratory generated SOA is dominated by carbonyls while carboxylics are preponderate in the wood combustion particles. On the other hand, vehicular emissions are characterised by a strong nitro content. The total amount of the three functional groups accounts for 1.7% (vehicular) to 13.5% (o-xylene photooxidation) of the organic carbon. Diagnostic functional group ratios are then used to tentatively discriminate sources of particles collected in an urban background environment located in an Alpine valley (Chamonix, France) during a strong winter pollution event. The three functional groups under study account for a total functionalization rate of 2.2 to 3.8% of the organic carbon in this ambient aerosol, which is also dominated by carboxylic moieties. In this particular case study of a deep alpine valley during winter, we show that the nitro- and carbonyl-to-carboxylic diagnostic ratios can be a useful tool to discriminate sources. In these conditions, the total OA concentrations are highly dominated by wood combustion OA. This result is confirmed by an organic markers source apportionment approach which assess a wood burning organic carbon contribution of about 60%. Finally, examples of functional

Charged black holes with scalar hair

Energy Technology Data Exchange (ETDEWEB)

Fan, Zhong-Ying; Lü, H. [Center for Advanced Quantum Studies, Department of Physics,Beijing Normal University, Beijing 100875 (China)

2015-09-10

We consider a class of Einstein-Maxwell-Dilaton theories, in which the dilaton coupling to the Maxwell field is not the usual single exponential function, but one with a stationary point. The theories admit two charged black holes: one is the Reissner-Nordstrøm (RN) black hole and the other has a varying dilaton. For a given charge, the new black hole in the extremal limit has the same AdS{sub 2}×Sphere near-horizon geometry as the RN black hole, but it carries larger mass. We then introduce some scalar potentials and obtain exact charged AdS black holes. We also generalize the results to black p-branes with scalar hair.

Static states and dynamic behaviour of charges: observation and control by scanning probe microscopy

International Nuclear Information System (INIS)

Ishii, Masashi

2010-01-01

This paper reviews charges that locally functionalize materials. Microscopic analyses and operation of charges using various scanning probe microscopy (SPM) techniques have revealed static, quasi-static/quasi-dynamic and dynamic charge behaviours. Charge-sensitive SPM has allowed for the visualization of the distribution of functionalized charges in electronic devices. When used as bit data in a memory system, the charges can be operated by SPM. The behaviour of quasi-static/quasi-dynamic charges is discussed here. In the data-writing process, spatially dispersive charges rather than a fast injection rate are introduced, but the technical problems can be solved by using nanostructures. Careful charge operations using SPM should realize a memory with a larger density than Tbit/inch 2 . Dynamic charges have been introduced in physical analyses and chemical processes. Although the observable timescale is limited by the SPM system response time of the order of several seconds, dynamics such as photon-induced charge redistributions and probe-assisted chemical reactions are observed. (topical review)

Static states and dynamic behaviour of charges: observation and control by scanning probe microscopy

Energy Technology Data Exchange (ETDEWEB)

Ishii, Masashi, E-mail: ISHII.Masashi@nims.go.j [National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)

2010-05-05

This paper reviews charges that locally functionalize materials. Microscopic analyses and operation of charges using various scanning probe microscopy (SPM) techniques have revealed static, quasi-static/quasi-dynamic and dynamic charge behaviours. Charge-sensitive SPM has allowed for the visualization of the distribution of functionalized charges in electronic devices. When used as bit data in a memory system, the charges can be operated by SPM. The behaviour of quasi-static/quasi-dynamic charges is discussed here. In the data-writing process, spatially dispersive charges rather than a fast injection rate are introduced, but the technical problems can be solved by using nanostructures. Careful charge operations using SPM should realize a memory with a larger density than Tbit/inch{sup 2}. Dynamic charges have been introduced in physical analyses and chemical processes. Although the observable timescale is limited by the SPM system response time of the order of several seconds, dynamics such as photon-induced charge redistributions and probe-assisted chemical reactions are observed. (topical review)

Non-Markovian dynamics of dust charge fluctuations in dusty plasmas

Science.gov (United States)

Asgari, H.; Muniandy, S. V.; Ghalee, Amir; Ghalee

2014-06-01

Dust charge fluctuates even in steady-state uniform plasma due to the discrete nature of the charge carriers and can be described using standard Langevin equation. In this work, two possible approaches in order to introduce the memory effect in dust charging dynamics are proposed. The first part of the paper provides the generalization form of the fluctuation-dissipation relation for non-Markovian systems based on generalized Langevin equations to determine the amplitudes of the dust charge fluctuations for two different kinds of colored noises under the assumption that the fluctuation-dissipation relation is valid. In the second part of the paper, aiming for dusty plasma system out of equilibrium, the fractionalized Langevin equation is used to derive the temporal two-point correlation function of grain charge fluctuations which is shown to be non-stationary due to the dependence on both times and not the time difference. The correlation function is used to derive the amplitude of fluctuations for early transient time.

Methyl group dynamics in paracetamol and acetanilide: probing the static properties of intermolecular hydrogen bonds formed by peptide groups

Science.gov (United States)

Johnson, M. R.; Prager, M.; Grimm, H.; Neumann, M. A.; Kearley, G. J.; Wilson, C. C.

1999-06-01

Measurements of tunnelling and librational excitations for the methyl group in paracetamol and tunnelling excitations for the methyl group in acetanilide are reported. In both cases, results are compared with molecular mechanics calculations, based on the measured low temperature crystal structures, which follow an established recipe. Agreement between calculated and measured methyl group observables is not as good as expected and this is attributed to the presence of comprehensive hydrogen bond networks formed by the peptide groups. Good agreement is obtained with a periodic quantum chemistry calculation which uses density functional methods, these calculations confirming the validity of the one-dimensional rotational model used and the crystal structures. A correction to the Coulomb contribution to the rotational potential in the established recipe using semi-emipircal quantum chemistry methods, which accommodates the modified charge distribution due to the hydrogen bonds, is investigated.

Derivatization of Dextran for Multiply Charged Ion Formation and Electrospray Ionization Time-of-Flight Mass Spectrometric Analysis

Science.gov (United States)

Tapia, Jesus B.; Hibbard, Hailey A. J.; Reynolds, Melissa M.

2017-10-01

We present the use of a simple, one-pot derivatization to allow the polysaccharide dextran to carry multiple positive charges, shifting its molecular weight distribution to a lower m/ z range. We performed this derivatization because molecular weight measurements of polysaccharides by mass spectrometry are challenging because of their lack of readily ionizable groups. The absence of ionizable groups limits proton abstraction and suppresses proton adduction during the ionization process, producing mass spectra with predominantly singly charged metal adduct ions, thereby limiting the detection of large polysaccharides. To address this challenge, we derivatized dextran T1 (approximately 1 kDa) by attaching ethylenediamine, giving dextran readily ionizable, terminal amine functional groups. The attached ethylenediamine groups facilitated proton adduction during the ionization process in positive ion mode. Using the low molecular weight dextran T1, we tracked the number of ethylenediamine attachments by measuring the mass shift from underivatized to derivatized dextran T1. Using electrospray ionization time-of-flight mass spectrometry, we observed derivatized dextran chains ranging from two to nine glucose residues with between one and four attachments/charges. Our success in shifting derivatized dextran T1 toward the low m/ z range suggests potential for this derivatization as a viable route for analysis of high molecular weight polysaccharides using electrospray ionization time-of-flight mass spectrometry. [Figure not available: see fulltext.

Impact of charge-transfer excitons in regioregular polythiophene on the charge separation at polythiophene-fullerene heterojunctions

Science.gov (United States)

Polkehn, M.; Tamura, H.; Burghardt, I.

2018-01-01

This study addresses the mechanism of ultrafast charge separation in regioregular oligothiophene-fullerene assemblies representative of poly-3-hexylthiophene (P3HT)-[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) heterojunctions, with special emphasis on the inclusion of charge transfer excitons in the oligothiophene phase. The formation of polaronic inter-chain charge separated species in highly ordered oligothiophene has been demonstrated in recent experiments and could have a significant impact on the net charge transfer to the fullerene acceptor. The present approach combines a first-principles parametrized multi-site Hamiltonian, based on time-dependent density functional theory calculations, with accurate quantum dynamics simulations using the multi-layer multi-configuration time-dependent Hartree method. Quantum dynamical studies are carried out for up to 182 electronic states and 112 phonon modes. The present analysis follows up on our previous study of (Huix-Rotllant et al 2015 J. Phys. Chem. Lett. 6 1702) and significantly expands the scope of this analysis by including the dynamical role of charge transfer excitons. Our investigation highlights the pronounced mixing of photogenerated Frenkel excitons with charge transfer excitons in the oligothiophene domain, and the opening of new transfer channels due the creation of such charge-separated species. As a result, it turns out that the interfacial donor/acceptor charge transfer state can be largely circumvented due to the presence of charge transfer excitons. However, the latter states in turn act as a trap, such that the free carrier yield observed on ultrafast time scales is tangibly reduced. The present analysis underscores the complexity of the transfer pathways at P3HT-PCBM type junctions.

Charge transport in films of Geobacter sulfurreducens on graphite electrodes as a function of film thickness

KAUST Repository

Jana, Partha Sarathi; Katuri, Krishna; Kavanagh, Paul; Kumar, Amit Ravi Pradeep; Leech, Dó nal

2014-01-01

Harnessing, and understanding the mechanisms of growth and activity of, biofilms of electroactive bacteria (EAB) on solid electrodes is of increasing interest, for application to microbial fuel and electrolysis cells. Microbial electrochemical cell technology can be used to generate electricity, or higher value chemicals, from organic waste. The capability of biofilms of electroactive bacteria to transfer electrons to solid anodes is a key feature of this emerging technology, yet the electron transfer mechanism is not fully characterized as yet. Acetate oxidation current generated from biofilms of an EAB, Geobacter sulfurreducens, on graphite electrodes as a function of time does not correlate with film thickness. Values of film thickness, and the number and local concentration of electrically connected redox sites within Geobacter sulfurreducens biofilms as well as a charge transport diffusion co-efficient for the biofilm can be estimated from non-turnover voltammetry. The thicker biofilms, of 50 ± 9 μm, display higher charge transport diffusion co-efficient than that in thinner films, as increased film porosity of these films improves ion transport, required to maintain electro-neutrality upon electrolysis. This journal is © the Partner Organisations 2014.

Nitrile-functionalized ruthenium nanoparticles: charge delocalization through Ru − N ≡ C interface

Energy Technology Data Exchange (ETDEWEB)

Zhang, Fengqi; Huang, Lin; Zou, Jiasui [South China University of Technology, New Energy Research Institute, School of Environment and Energy, Guangzhou Higher Education Mega Centre (China); Yan, Jinwu; Zhu, Jiaying [South China University of Technology, School of Bioscience and Bioengineering, Guangzhou Higher Education Mega Centre (China); Kang, Xiongwu, E-mail: esxkang@scut.edu.cn; Chen, Shaowei, E-mail: shaowei@ucsc.edu [South China University of Technology, New Energy Research Institute, School of Environment and Energy, Guangzhou Higher Education Mega Centre (China)

2017-03-15

Ruthenium nanoparticles (2.06 ± 0.46 nm in diameter) were stabilized by the self-assembly of nitrile molecules onto the ruthenium colloid surface by virtue of the formation of Ru−N≡C interfacial bonding linkages. Thermogravimetric analysis showed that there were about 63 nitrile ligands per nanoparticle, corresponding to an average molecular footprint of 22.4 Å{sup 2}. Proton nuclear magnetic resonance (NMR) studies suggested an end-on configuration of the nitrile moiety on the metal core surface. Meanwhile, infrared measurements showed that the C≡N stretch red-shifted from 2246 to 1944 cm{sup −1} upon adsorption on the nanoparticle surfaces, as confirmed by {sup 15}N isotopic labeling. This apparent red-shift suggests extensive intraparticle charge delocalization, which was further manifested by photoluminescence measurements of 1-cyanopyrene-functionalized ruthenium nanoparticles that exhibited a red shift of 40 nm of the emission maximum, in comparison to that of free monomers. The results further highlight the significance of metal−organic contacts in the manipulation of the dynamics of intraparticle charge transfer and the nanoparticle optical and electronic properties.

Dissipative charged fluid in a magnetic field

Energy Technology Data Exchange (ETDEWEB)

Abbasi, Navid; Davody, Ali, E-mail: davody.phy@gmail.com

2016-05-10

We study the collective excitations in a dissipative charged fluid at zero chemical potential when an external magnetic field is present. While in the absence of magnetic field, four collective excitations appear in the fluid, we find five hydrodynamic modes here. This implies that the magnetic field splits the degeneracy between the transverse shear modes. Using linear response theory, we then compute the retarded response functions. In particular, it turns out that the correlation between charge and the energy fluctuations will no longer vanish, even at zero chemical potential. By use of the response functions, we also derive the relevant Kubo formulas for the transport coefficients.

Impedance function of a group of vertical piles

International Nuclear Information System (INIS)

Wolf, J.P.; Arx, G.A. von

1978-01-01

Impedance and transfer functions of a group of vertical piles located in any desired configuration in plan in a horizontally stratified soil layer are derived. Hysteretic and radiation damping are accounted for. The method separates the piles and the soil, introducing unknown interaction forces. The total flexibility matrix of the soil is constructed, superposing the (complex) flexibility coefficients caused by the interaction forces of a single pile only. The dependence of the impedance and transfer functions on the oscllating frequency for foundations with different numbers of piles is investigated. Pile-soil-pile interaction is shown to be very important for all modes of vibration. The procedure is used in the seismic analysis of a reactor building. (Author)

Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

Science.gov (United States)

Dabhi, Shweta D.; Jha, Prafulla K.

2017-09-01

The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

Nonthermal fixed points and the functional renormalization group

International Nuclear Information System (INIS)

Berges, Juergen; Hoffmeister, Gabriele

2009-01-01

Nonthermal fixed points represent basic properties of quantum field theories, in addition to vacuum or thermal equilibrium fixed points. The functional renormalization group on a closed real-time path provides a common framework for their description. For the example of an O(N) symmetric scalar theory it reveals a hierarchy of fixed point solutions, with increasing complexity from vacuum and thermal equilibrium to nonequilibrium

Charge state distributions from highly charged ions channeled at a metal surface

International Nuclear Information System (INIS)

Folkerts, L.; Meyer, F.W.; Schippers, S.

1994-01-01

The vast majority of the experimental work in the field of multicharged ion-surface interactions, to date, has focused on x-ray and particularly on electron emission. These experiments include measurements of the total electron yield, the emission statistics of the electrons, and, most of all, the electron energy distributions. So far, little attention has been paid to the fate of the multicharged projectile ions after the scattering. To our knowledge, the only measurement of the charge state distribution of the scattered ions is the pioneering experiment of de Zwart et al., who measured the total yield of scattered 1+, 2+, and 3+ ions as a function of the primary charge state q (q = 1--11) for 20 key Ne, Ar, and Kr ions after reflection from a polycrystalline tungsten target. Their main finding is the sudden onset of scattered 3+ ions when inner-shell vacancies are present in the primary particles. This suggests that a certain fraction of the inner-shell vacancies survives the entire collision event, and decays via autoionization on the outgoing path. Since the projectiles scattered in the neutral charge state could not be detected in the experiment of de Zwart et al., they were not able to provide absolute charge state fractions. In our present experiment, we focus on the scattered projectiles, measuring both the final charge state and the total scattering angle with a single 2D position sensitive detector (PSD). This method gives us the number of positive, as well as neutral and negative, scattered ions, thus allowing us to extract absolute charge state fractions. Using a well-prepared single Au(110) crystal and a grazing incidence geometry, we were able to observe surface channeling along the [001] channels

Facile fabrication of siloxane @ poly (methylacrylic acid) core-shell microparticles with different functional groups

Energy Technology Data Exchange (ETDEWEB)

Zhao, Zheng-Bai; Tai, Li; Zhang, Da-Ming; Jiang, Yong, E-mail: yj@seu.edu.cn [Southeast University, School of Chemistry and Chemical Engineering (China)

2017-02-15

Siloxane @ poly (methylacrylic acid) core-shell microparticles with functional groups were prepared by a facile hydrolysis-condensation method in this work. Three different silane coupling agents 3-methacryloxypropyltrimethoxysilane (MPS), 3-triethoxysilylpropylamine (APTES), and 3-glycidoxypropyltrimethoxysilane (GPTMS) were added along with tetraethoxysilane (TEOS) into the polymethylacrylic acid (PMAA) microparticle ethanol dispersion to form the Si@PMAA core-shell microparticles with different functional groups. The core-shell structure and the surface special functional groups of the resulting microparticles were measured by transmission electron microscopy and FTIR. The sizes of these core-shell microparticles were about 350–400 nm. The corresponding preparation conditions and mechanism were discussed in detail. This hydrolysis-condensation method also could be used to functionalize other microparticles which contain active groups on the surface. Meanwhile, the Si@PMAA core-shell microparticles with carbon-carbon double bonds and amino groups have further been applied to prepare hydrophobic coatings.

Facile fabrication of siloxane @ poly (methylacrylic acid) core-shell microparticles with different functional groups

International Nuclear Information System (INIS)

Zhao, Zheng-Bai; Tai, Li; Zhang, Da-Ming; Jiang, Yong

2017-01-01

Siloxane @ poly (methylacrylic acid) core-shell microparticles with functional groups were prepared by a facile hydrolysis-condensation method in this work. Three different silane coupling agents 3-methacryloxypropyltrimethoxysilane (MPS), 3-triethoxysilylpropylamine (APTES), and 3-glycidoxypropyltrimethoxysilane (GPTMS) were added along with tetraethoxysilane (TEOS) into the polymethylacrylic acid (PMAA) microparticle ethanol dispersion to form the Si@PMAA core-shell microparticles with different functional groups. The core-shell structure and the surface special functional groups of the resulting microparticles were measured by transmission electron microscopy and FTIR. The sizes of these core-shell microparticles were about 350–400 nm. The corresponding preparation conditions and mechanism were discussed in detail. This hydrolysis-condensation method also could be used to functionalize other microparticles which contain active groups on the surface. Meanwhile, the Si@PMAA core-shell microparticles with carbon-carbon double bonds and amino groups have further been applied to prepare hydrophobic coatings.

Longitudinal scaling property of the charge balance function in Au plus Au collisions at root s(NN)=200 GeV

Czech Academy of Sciences Publication Activity Database

Abelev, B. I.; Aggarwal, M. M.; Ahammed, Z.; Alakhverdyants, A. V.; Anderson, B.D.; Arkhipkin, D.; Averichev, G. S.; Badyal, S. K.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Baumgart, S.; Beavis, D.R.; Bellwied, R.; Benedosso, F.; Betancourt, M.J.; Betts, R. R.; Bhasin, A.; Bhati, A.K.; Bichsel, H.; Bielčík, Jaroslav; Bielčíková, Jana; Biritz, B.; Bland, L.C.; Bnzarov, I.; Bombara, M.; Bonner, B.E.; Bouchet, J.; Braidot, E.; Brandin, A.V.; Bruna, E.; Bueltmann, S.; Burton, T.P.; Bysterský, Michal; Cai, X.Z.; Caines, H.; Calderon, M.; Catu, O.; Cebra, D.; Cendejas, R.; Cervantes, M.C.; Chajecki, Z.; Chaloupka, Petr; Chattopadhyay, S.; Chen, H.F.; Chen, J.H.; Chen, J.Y.; Cheng, J.; Cherney, M.; Chikanian, A.; Choi, K.E.; Christie, W.; Clarke, R.F.; Codrington, M.J.M.; Corliss, R.; Cormier, T.M.; Cosentino, M.R.; Cramer, J. G.; Crawford, H. J.; Das, D.; Das, S.; Dash, S.; Daugherity, M.; De Silva, L.C.; Dedovich, T. G.; DePhillips, M.; Derevschikov, A.A.; de Souza, R.D.; Didenko, L.; Djawotho, P.; Dogra, S.M.; Dong, X.; Drachenberg, J.L.; Draper, J. E.; Dunlop, J.C.; Mazumdar, M.R.D.; Efimov, L.G.; Elhalhuli, E.; Elnimr, M.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Eun, L. (ed.); Fachini, P.; Fatemi, R.; Fedorisin, J.; Feng, A.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Gagliardi, C. A.; Gaillard, L.; Gangaharan, D.R.; Ganti, M.S.; Garcia-Solis, E.J.; Geromitsos, A.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gorbunov, Y.N.; Gordon, A.; Grebenyuk, O.; Grosnick, D.; Grube, B.; Guertin, S.M.; Guimaraes, K.S.F.F.; Gupta, A.; Gupta, N.; Guryn, W.; Haag, B.; Hallman, T.J.; Hamed, A.; Harris, J.W.; He, W.; Heinz, M.; Hepplemann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffman, A.M.; Hoffmann, G.W.; Hofman, D.J.; Hollis, R.S.; Huang, H.Z.; Humanic, T.J.; Huo, L.; Igo, G.; Lordanova, A.; Jacobs, P.; Jacobs, W.W.; Jakl, Pavel; Jena, C.; Jin, F.; Jones, C.L.; Jones, P.G.; Joseph, J.; Judd, E.G.; Kabana, S.; Kajimoto, K.; Kang, K.; Kapitán, Jan; Kauder, K.; Keane, D.; Kechechyan, A.; Kettler, D.; Khodyrev, V.Yu.; Kikola, D.P.; Kiryluk, J.; Kisiel, A.; Klein, S.R.; Knospe, A.G.; Kocoloski, A.; Koetke, D.D.; Konzer, J.; Kopytine, M.; Koralt, I.; Korsch, W.; Kotchenda, L.; Kushpil, Vasilij; Kravtsov, P.; Kravtsov, V.I.; Krueger, K.; Krus, M.; Kuhn, C.; Kumar, L.; Kurnadi, P.; Lamont, M.A.C.; Landgraf, J.M.; LaPointe, S.; Lauret, J.; Lebedev, A.; Lednický, Richard; Lee, Ch.; Lee, J.H.; Leight, W.; LeVine, M.J.; Li, C.; Li, N.; Li, Y.; Lin, G.; Lindenbaum, S.J.; Lisa, M.A.; Liu, F.; Liu, H.; Liu, J.; Liu, L.; Ljubicic, T.; Llope, W.J.; Longacre, R.S.; Love, W.A.; Lu, Y.; Ludlam, T.; Ma, G.L.; Ma, Y.G.; Mahapatra, D.P.; Majka, R.; Mall, O.I.; Mangotra, L.K.; Manweiler, R.; Margetis, S.; Markert, C.; Masui, H.; Matis, H.S.; Matulenko, Yu.A.; McDonald, D.; McShane, T.S.; Meschanin, A.; Millner, R.; Minaev, N.G.; Mioduszewski, S.; Mischke, A.; Mohanty, B.; Mondal, M.M.; Morozov, D.A.; Munhoz, M. G.; Nandi, B.K.; Nattrass, C.; Nayak, T. K.; Nelson, J.M.; Netrakanti, P.K.; Ng, M.J.; Nogach, L.V.; Nurushev, S.B.; Odyniec, G.; Ogawa, A.; Okada, H.; Okorokov, V.; Olson, D.; Pachr, M.; Page, B.S.; Pal, S.K.; Pandit, Y.; Panebratsev, Y.; Pawlak, T.; Peitzmann, T.; Perevoztchikov, V.; Perkins, C.; Peryt, W.; Phatak, S.C.; Pile, P.; Planinic, M.; Ploskon, M.A.; Pluta, J.; Plyku, D.; Poljak, N.; Poskanzer, A.M.; Potukuchi, B.V.K.S.; Prindle, D.; Pruneau, C.; Pruthi, N.K.; Pujahari, P.R.; Putschke, J.; Raniwala, R.; Raniwala, S.; Ray, R.L.; Redwine, R.; Reed, R.; Ridiger, A.; Ritter, H.G.; Roberts, J.B.; Rogachevskiy, O.V.; Romero, J.L.; Rose, A.; Roy, C.; Ruan, L.; Russcher, M.J.; Sahoo, R.; Sakai, S.; Sakrejda, I.; Sakuma, T.; Salur, S.; Sandweiss, J.; Sarsour, M.; Schambach, J.; Scharenberg, R.P.; Schmitz, N.; Seger, J.; Selyuzhenkov, I.; Seyboth, P.; Shabetai, A.; Shahaliev, E.; Shao, M.; Sharma, M.; Shi, S.S.; Shi, X.H.; Sichtermann, E.P.; Simon, F.; Singaraju, R.N.; Skoby, M.J.; Smirnov, N.; Sorensen, P.; Sowinski, J.; Spinka, H.M.; Srivastava, B.; Stanislaus, T.D.S.; Staszak, D.; Strikhanov, M.; Stringfellow, B.; Suaide, A.A.P.; Suarez, M.C.; Subba, N.L.; Šumbera, Michal; Sun, X.M.; Sun, Y.; Sun, Z.; Surrow, B.; Symons, T.J.M.; de Toledo, A. S.; Takahashi, J.; Tang, A.H.; Tang, Z.; Tarini, L.H.; Tarnowsky, T.; Thein, D.; Thomas, J.H.; Tian, J.; Timmins, A.R.; Timoshenko, S.; Tlustý, David; Tokarev, M. V.; Trainor, T.A.; Tram, V.N.; Trattner, A.L.; Trentalange, S.; Tribble, R. E.; Tsai, O.D.; Ulery, J.; Ullrich, T.; Underwood, D.G.; Van Buren, G.; van Leeuwen, M.; van Nieuwenhuizen, G.; Vanfossen, J.A.; Varma, R.; Vasconcelos, G.M.S.; Vasiliev, A. N.; Videbaek, F.; Vigdor, S.E.; Viyogi, Y. P.; Vokal, S.; Voloshin, S.A.; Wada, M.; Walker, M.; Wang, F.; Wang, G.; Wang, H.; Wang, J.S.; Wang, Q.; Wang, X.; Wang, X.L.; Wang, Y.; Webb, G.; Westfall, G.D.; Whitten, C.; Wieman, H.; Wissink, S.W.; Witt, R.; Wu, Y.; Xie, W.; Xu, N.; Xu, Q.H.; Xu, Y.; Xu, Z.; Yang, Y.; Yepes, P.; Yip, K.; Yoo, K.-Y.; Yue, Q.; Zawisza, M.; Zbroszczyk, H.; Zhan, W.; Zhang, S.; Zhang, W.M.; Zhang, X.P.; Zhang, Y.; Zhang, Z.P.; Zhao, Y.; Zhong, C.; Zhou, J.; Zhu, X.; Zoulkarneev, R.; Zoulkarneeva, Y.; Zuo, J.X.

2010-01-01

Roč. 690, č. 3 (2010), s. 239-244 ISSN 0370-2693 R&D Projects: GA ČR GA202/07/0079; GA MŠk LA09013 Institutional research plan: CEZ:AV0Z10480505; CEZ:AV0Z10100502 Keywords : Longitudinal scaling * Charge balance function * Boost-invariance Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 5.255, year: 2010

Space-charge calculations in synchrotrons

Energy Technology Data Exchange (ETDEWEB)

Machida, S.

1993-05-01

One obvious bottleneck of achieving high luminosity in hadron colliders, such as the Superconducting Super Collider (SSC), is the beam emittance growth, due to space-charge effects in low energy injector synchrotrons. Although space-charge effects have been recognized since the alternating-gradient synchrotron was invented, and the Laslett tune shift usually calculated to quantify these effects, our understanding of the effects is limited, especially when the Laslett tune shift becomes a large fraction of the integer. Using the Simpsons tracking code, which we developed to study emittance preservation issues in proton synchrotrons, we investigated space-charge effects in the SSC Low Energy Booster (LEB). We observed detailed dependence on parameters such as beam intensity, initial emittance, injection energy, lattice function, and longitudinal motion. A summary of those findings, as well as the tracking technique we developed for the study, are presented.

Three-dimensional space-charge calculation method

International Nuclear Information System (INIS)

Lysenko, W.P.; Wadlinger, E.A.

1980-09-01

A method is presented for calculating space-charge forces on individual particles in a particle tracing simulation code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface. When the boundary condition is defined by an impressed radio-frequency field, the external electric fields as well as the space-charge fields are determined. A least squares fitting procedure is used to calculate the coefficients of expansion functions, which need not be orthogonal nor individually satisfy the boundary condition

Leading charged particle correlations at ALICE

CERN Document Server

Krizek, F

2012-01-01

A leading charged particle correlation analysis was performed on p + p data measured by the ALICE experiment at √s = 7 TeV. The main emphasis was on the xE distributions for a given charged hadron trigger momentum pTt. It was observed that dN/dxE is driven by the imbalance function at low xE. At high xE it shows exponential behavior and the extracted slope can be related to hzti of the trigger particle.

Modelling charge transport of discotic liquid-crystalline triindoles: the role of peripheral substitution.

Science.gov (United States)

Volpi, Riccardo; Camilo, Ana Claudia Santos; Filho, Demetrio A da Silva; Navarrete, Juan T López; Gómez-Lor, Berta; Delgado, M Carmen Ruiz; Linares, Mathieu

2017-09-13

We have performed a multiscale approach to study the influence of peripheral substitution in the semiconducting properties of discotic liquid-crystalline triindoles. Charge carrier mobility as high as 1.4 cm 2 V -1 s -1 was experimentally reported for triindoles substituted with alkynyl chains on the periphery (Gómez-Lor et al. Angew. Chem., Int. Ed., 2011, 50, 7399-7402). In this work, our goal is to get a deeper understanding of both the molecular electronic structure and microscopic factors affecting the charge transport properties in triindoles as a function of the spacer group connecting the central cores with the external alkyl chains (i.e., alkyne or phenyl spacers groups). To this end, we first perform Quantum Mechanical (QM) calculations to assess how the peripheral substitution affects the electronic structure and the internal reorganization energy. Secondly, boxes of stacked molecules were built and relaxed through molecular dynamics to obtain realistic structures. Conformational analysis and calculations of transfer integrals for closed neighbours were performed. Our results show that the insertion of ethynyl spacers between the central aromatic core and the flexible peripheral chains results in lower reorganization energies and enhanced intermolecular order within the stacks with a preferred cofacial 60° staggered conformation, which would result in high charge-carrier mobilities in good agreement with the experimental data. This work allows a deeper understanding of charge carrier mobility in columnar phases, linking the structural order at the molecular level to the property of interest, i.e. the charge carrier mobility. We hope that this understanding will improve the design of systems at the supramolecular level aiming at obtaining a more defined conducting channel, higher mobility and smaller fluctuations within the column.

Tests of structure functions using leptons at CDF: The charge asymmetry in W-boson decays

International Nuclear Information System (INIS)

DeBarbaro, P.

1994-08-01

The charge asymmetry of W-bosons produced in p bar p collisions has been measured using 19 039 W → eν and W → μν decays recorded by the CDF detector during the 1992--93 Tevatron collider run. The asymmetry is sensitive to the slope of the proton's d/u quark distribution ratio down to x 2 ∼ M W 2 , where nonperturbative QCD effects are minimal. Of recent parton distribution functions, those of Martin, Roberts and Stirling are favored over those of the CTEQ collaboration. This difference is seen even though both sets agree, at the level of the nuclear shadowing corrections, with the recent NMC measurements of F 2 μn /F 2 μp

Effects of acid concentration on intramolecular charge transfer ...

Indian Academy of Sciences (India)

rate. Time-dependent density functional theory calculations have been performed to understand the observed spectroscopic results. Keywords. Intramolecular charge transfer; absorption and fluorescence; time resolved fluorescence measurements; acid concentration dependence; time-dependent density functional theory.

Modeling charge transport properties of cyano-substituted PPV

International Nuclear Information System (INIS)

Correia, Helena M.G.; Ramos, Marta M.D.

2003-01-01

In recent years, poly (p-phenylenevinylene) (PPV) and its derivatives have attracted much interest due to their applications in light-emitting diodes (LEDs). One of the issues that determine device performance is the transport of charge carriers along the polymer strands. For that reason, we investigate the influence of cyano substitution on geometry and electronic behaviour of PPV chains using self-consistent quantum molecular dynamics simulations. Our results suggest that substitution by cyano groups induce distortion in the PPV chains and a charge rearrangement among the polymer atoms. Specifically addressed is the issue concerning estimates of charge (electron and hole) mobility by computer experiments. Significant differences have been found both in the strength of the electric field needed to move positive and negative charge carriers along the polymer chain as well as in charge mobility

Functional group composition of ambient and source organic aerosols determined by tandem mass spectrometry

Directory of Open Access Journals (Sweden)

J. Dron

2010-08-01

Full Text Available The functional group composition of various organic aerosols (OA is investigated using a recently developed analytical approach based on atmospheric pressure chemical ionisation-tandem mass spectrometry (APCI-MS/MS. The determinations of three functional groups contents are performed quantitatively by neutral loss (carboxylic and carbonyl groups, R-COOH and R-CO-R´ respectively and precursor ion (nitro groups, R-NO₂ scanning modes of a tandem mass spectrometer. Major organic aerosol sources are studied: vehicular emission and wood combustion for primary aerosol sources; and a secondary organic aerosol (SOA produced through photooxidation of o-xylene. The results reveal significant differences in the functional group contents of these source aerosols. The laboratory generated SOA is dominated by carbonyls while carboxylics are preponderate in the wood combustion particles. On the other hand, vehicular emissions are characterised by a strong nitro content. The total amount of the three functional groups accounts for 1.7% (vehicular to 13.5% (o-xylene photooxidation of the organic carbon. Diagnostic functional group ratios are then used to tentatively discriminate sources of particles collected in an urban background environment located in an Alpine valley (Chamonix, France during a strong winter pollution event. The three functional groups under study account for a total functionalisation rate of 2.2 to 3.8% of the organic carbon in this ambient aerosol, which is also dominated by carboxylic moieties. In this particular case study of a deep alpine valley during winter, we show that the nitro- and carbonyl-to-carboxylic diagnostic ratios can be a useful tool to discriminate sources. In these conditions, the total OA concentrations are highly dominated by wood combustion OA. This result is confirmed by an organic markers source apportionment approach which assess a wood burning organic carbon contribution of about 60

Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules

International Nuclear Information System (INIS)

Kimmel, Anna V.; Sushko, Peter V.; Shluger, Alexander L.; Kuklja, Maija M.

2007-01-01

The authors have calculated the electronic structure of individual 1,1-diamino-2,2-dinitroethylene molecules (FOX-7) in the gas phase by means of density functional theory with the hybrid B3LYP functional and 6-31+G(d,p) basis set and considered their dissociation pathways. Positively and negatively charged states as well as the lowest excited states of the molecule were simulated. They found that charging and excitation can not only reduce the activation barriers for decomposition reactions but also change the dominating chemistry from endo- to exothermic type. In particular, they found that there are two competing primary initiation mechanisms of FOX-7 decomposition: C-NO 2 bond fission and C-NO 2 to CONO isomerization. Electronic excitation or charging of FOX-7 disfavors CONO formation and, thus, terminates this channel of decomposition. However, if CONO is formed from the neutral FOX-7 molecule, charge trapping and/or excitation results in spontaneous splitting of an NO group accompanied by the energy release. Intramolecular hydrogen transfer is found to be a rare event in FOX-7 unless free electrons are available in the vicinity of the molecule, in which case HONO formation is a feasible exothermic reaction with a relatively low energy barrier. The effect of charged and excited states on other possible reactions is also studied. Implications of the obtained results to FOX-7 decomposition in condensed state are discussed

Computer group

International Nuclear Information System (INIS)

Bauer, H.; Black, I.; Heusler, A.; Hoeptner, G.; Krafft, F.; Lang, R.; Moellenkamp, R.; Mueller, W.; Mueller, W.F.; Schati, C.; Schmidt, A.; Schwind, D.; Weber, G.

1983-01-01

The computer groups has been reorganized to take charge for the general purpose computers DEC10 and VAX and the computer network (Dataswitch, DECnet, IBM - connections to GSI and IPP, preparation for Datex-P). (orig.)

Psychosocial functioning in patients with treatment-resistant depression after group cognitive behavioral therapy

Directory of Open Access Journals (Sweden)

Kunisato Yoshihiko

2010-03-01

Full Text Available Abstract Background Although patients with Treatment Resistant Depression (TRD often have impaired social functioning, few studies have investigated the effectiveness of psychosocial treatment for these patients. We examined whether adding group cognitive behavioral therapy (group-CBT to medication would improve both the depressive symptoms and the social functioning of patient with mild TRD, and whether any improvements would be maintained over one year. Methods Forty-three patients with TRD were treated with 12 weekly sessions of group-CBT. Patients were assessed with the Global Assessment of Functioning scale (GAF, the 36-item Short-Form Health Survey (SF-36, the Hamilton Rating Scale for Depression (HRSD, the Dysfunctional Attitudes Scale (DAS, and the Automatic Thought Questionnaire-Revised (ATQ-R at baseline, at the termination of treatment, and at the 12-month follow-up. Results Thirty-eight patients completed treatment; five dropped out. For the patients who completed treatment, post-treatment scores on the GAF and SF-36 were significantly higher than baseline scores. Scores on the HRSD, DAS, and ATQ-R were significantly lower after the treatment. Thus patients improved on all measurements of psychosocial functioning and mood symptoms. Twenty patients participated in the 12-month follow-up. Their improvements for psychosocial functioning, depressive symptoms, and dysfunctional cognitions were sustained at 12 months following the completion of group-CBT. Conclusions These findings suggest a positive effect that the addition of cognitive behavioural group therapy to medication on depressive symptoms and social functioning of mildly depressed patients, showing treatment resistance.

Strong charge state dependence of H+ and H2+ sputtering induced by slow highly charged ions

International Nuclear Information System (INIS)

Kakutani, N.; Azuma, T.; Yamazaki, Y.; Komaki, K.; Kuroki, K.

1995-01-01

Secondary ion emission has been studied for very slow ( similar 0.01ν B ) highly charged Ar and N ions bombarding C 60 containing hydrogen as an impurity. It is found that the fragmentations of C 60 are very rare even for Ar 16+ bombardments. On the other hand, the sputtering of H + and H 2 + has been observed to increase drastically as a function of incident charge q like q γ (e.g., γ similar 4.6 for H + sputtering by 500 eV Ar q+ ). (orig.)

Gravitational instantons as models for charged particle systems

Science.gov (United States)

Franchetti, Guido; Manton, Nicholas S.

2013-03-01

In this paper we propose ALF gravitational instantons of types A k and D k as models for charged particle systems. We calculate the charges of the two families. These are -( k + 1) for A k , which is proposed as a model for k + 1 electrons, and 2 - k for D k , which is proposed as a model for either a particle of charge +2 and k electrons or a proton and k - 1 electrons. Making use of preferred topological and metrical structures of the manifolds, namely metrically preferred representatives of middle dimension homology classes, we construct two different energy functionals which reproduce the Coulomb interaction energy for a system of charged particles.

Non-local charges in local quantum field theory

International Nuclear Information System (INIS)

Buchholz, D.; Lopuszanski, J.T.; Rabsztyn, S.

1985-05-01

Non-local charges are studied in the general setting of local quantum field theory. It is shown, that these charges can be represented as polynomials in the incoming respectively outgoing fields with coefficients (kernels) which are subject to specific constraints. For the restricted class of models of a scalar, massive, self interacting particle in four dimensions, a more detailed analysis shows that all non-local charges of the generic type (genus 2) are products of generators of the Poincare group. This analysis, which is based on the macroscopic causality properties of the S-matrix, seems to indicate that less trivial examples of non-local charges can only exist in two dimensions. (orig.)

Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

Energy Technology Data Exchange (ETDEWEB)

Heeger, Alan [Univ. of California, Santa Barbara, CA (United States); Bazan, Guillermo [Univ. of California, Santa Barbara, CA (United States); Nguyen, Thuc-Quyen [Univ. of California, Santa Barbara, CA (United States); Wudl, Fred [Univ. of California, Santa Barbara, CA (United States)

2015-02-12

The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit

Dust charging processes with a Cairns-Tsallis distribution function with negative ions

Energy Technology Data Exchange (ETDEWEB)

Abid, A. A., E-mail: abidaliabid1@hotmail.com [Applied Physics Department, Federal Urdu University of Arts, Science and Technology, Islamabad Campus, Islamabad 45320 (Pakistan); Khan, M. Z., E-mail: mzk-qau@yahoo.com [Applied Physics Department, Federal Urdu University of Arts, Science and Technology, Islamabad Campus, Islamabad 45320 (Pakistan); Plasma Technology Research Center, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur 50603 (Malaysia); Yap, S. L. [Plasma Technology Research Center, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur 50603 (Malaysia); Terças, H., E-mail: hugo.tercas@tecnico.ul.pt [Physics of Information Group, Instituto de Telecomunicações, Av. Rovisco Pais, Lisbon 1049-001 (Portugal); Mahmood, S. [Science Place, University of Saskatchewan, Saskatoon, Saskatchewan S7N5A2 (Canada)

2016-01-15

Dust grain charging processes are presented in a non-Maxwellian dusty plasma following the Cairns-Tsallis (q, α)–distribution, whose constituents are the electrons, as well as the positive/negative ions and negatively charged dust grains. For this purpose, we have solved the current balance equation for a negatively charged dust grain to achieve an equilibrium state value (viz., q{sub d} = constant) in the presence of Cairns-Tsallis (q, α)–distribution. In fact, the current balance equation becomes modified due to the Boltzmannian/streaming distributed negative ions. It is numerically found that the relevant plasma parameters, such as the spectral indexes q and α, the positive ion-to-electron temperature ratio, and the negative ion streaming speed (U{sub 0}) significantly affect the dust grain surface potential. It is also shown that in the limit q → 1 the Cairns-Tsallis reduces to the Cairns distribution; for α = 0 the Cairns-Tsallis distribution reduces to pure Tsallis distribution and the latter reduces to Maxwellian distribution for q → 1 and α = 0.

Dust charging processes with a Cairns-Tsallis distribution function with negative ions

International Nuclear Information System (INIS)

Abid, A. A.; Khan, M. Z.; Yap, S. L.; Terças, H.; Mahmood, S.

2016-01-01

Dust grain charging processes are presented in a non-Maxwellian dusty plasma following the Cairns-Tsallis (q, α)–distribution, whose constituents are the electrons, as well as the positive/negative ions and negatively charged dust grains. For this purpose, we have solved the current balance equation for a negatively charged dust grain to achieve an equilibrium state value (viz., q d  = constant) in the presence of Cairns-Tsallis (q, α)–distribution. In fact, the current balance equation becomes modified due to the Boltzmannian/streaming distributed negative ions. It is numerically found that the relevant plasma parameters, such as the spectral indexes q and α, the positive ion-to-electron temperature ratio, and the negative ion streaming speed (U 0 ) significantly affect the dust grain surface potential. It is also shown that in the limit q → 1 the Cairns-Tsallis reduces to the Cairns distribution; for α = 0 the Cairns-Tsallis distribution reduces to pure Tsallis distribution and the latter reduces to Maxwellian distribution for q → 1 and α = 0

J/ψ production as a function of charged-particle pseudorapidity density in p–Pb collisions at sNN=5.02TeV

Directory of Open Access Journals (Sweden)

D. Adamová

2018-01-01

Full Text Available We report measurements of the inclusive J/ψ yield and average transverse momentum as a function of charged-particle pseudorapidity density dNch/dη in p–Pb collisions at sNN=5.02TeV with ALICE at the LHC. The observables are normalised to their corresponding averages in non-single diffractive events. An increase of the normalised J/ψ yield with normalised dNch/dη, measured at mid-rapidity, is observed at mid-rapidity and backward rapidity. At forward rapidity, a saturation of the relative yield is observed for high charged-particle multiplicities. The normalised average transverse momentum at forward and backward rapidities increases with multiplicity at low multiplicities and saturates beyond moderate multiplicities. In addition, the forward-to-backward nuclear modification factor ratio is also reported, showing an increasing suppression of J/ψ production at forward rapidity with respect to backward rapidity for increasing charged-particle multiplicity.