Brownian Dynamics Simulations of Polyelectrolyte Adsorption in Shear Flow

NASA Astrophysics Data System (ADS)

Panwar, Ajay

2005-03-01

The adsorption of polyelectrolytes onto charged surfaces often occurs in microfludic devices and can influence their operation. We employ Brownian dynamics simulations to investigate the effect of a simple shear flow on the adsorption of an isolated polyelectrolyte molecule onto an oppositely charged surface. The polyelectrolyte is modeled as a freely-jointed bead-rod chain where the total charge is distributed uniformly among all the beads, and the beads are allowed to interact with one another and the charged surface through screened Coulombic interactions. The simulations are performed by placing the chain some distance above the surface, and the adsorption behavior is studied as a function of the screening length. Specifically, we look at the components of the radius of gyration, normal and parallel to the adsorbing surface, as functions of the screening length, both in the absence and presence of the flow. We find that in the absence of flow, the chain lies flat and stretched on the adsorbing surface in the limit of weak screening, but attains free solution behavior in the limit of strong screening. In the presence of a shear flow, the chain orientation in the direction of the flow increases with increasing Weissenberg number over the entire range of screening lengths studied. We also find that increasing the strength of the shear flow leads to an increased contact of the chain with the surface compared to the case when no flow is present.

Modulation of molecular hybridization and charge screening in a carbon nanotube network channel using the electrical pulse method.

PubMed

Woo, Jun-Myung; Kim, Seok Hyang; Chun, Honnggu; Kim, Sung Jae; Ahn, Jinhong; Park, Young June

2013-09-21

In this paper, we investigate the effect of electrical pulse bias on DNA hybridization events in a biosensor platform, using a Carbon Nanotube Network (CNN) and Gold Nano Particles (GNP) as an electrical channel. The scheme provides both hybridization rate enhancement of bio molecules, and electrical measurement in a transient state to avoid the charge screening effect, thereby significantly improving the sensitivity. As an example, the probe DNA molecules oscillate with pulse trains, resulting in the enhancement of DNA hybridization efficiency, and accordingly of the sensor performances in Tris-EDTA (TE) buffer solution, by as much as over three times, compared to the non-biasing conditions. More importantly, a wide dynamic range of 10(6) (target-DNA concentration from 5 pM to 5 μM) is achieved in human serum. In addition, the pulse biasing method enables one to obtain the conductance change, before the ions within the Electrical Double Layer (EDL) are redistributed, to avoid the charge screening effect, leading to an additional sensitivity enhancement.

An oppositely charged insect exclusion screen with gap-free multiple electric fields

NASA Astrophysics Data System (ADS)

Matsuda, Yoshinori; Kakutani, Koji; Nonomura, Teruo; Kimbara, Junji; Kusakari, Shin-ichi; Osamura, Kazumi; Toyoda, Hideyoshi

2012-12-01

An electric field screen was constructed to examine insect attraction mechanisms in multiple electric fields generated inside the screen. The screen consisted of two parallel insulated conductor wires (ICWs) charged with equal but opposite voltages and two separate grounded nets connected to each other and placed on each side of the ICW layer. Insects released inside the fields were charged either positively or negatively as a result of electricity flow from or to the insect, respectively. The force generated between the charged insects and opposite ICW charges was sufficient to capture all insects.

Electrostatic correlations in inhomogeneous charged fluids beyond loop expansion

NASA Astrophysics Data System (ADS)

Buyukdagli, Sahin; Achim, C. V.; Ala-Nissila, T.

2012-09-01

Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent theory [R. R. Netz and H. Orland, Eur. Phys. J. E 11, 301 (2003)], 10.1140/epje/i2002-10159-0. To this aim, we introduce two computational approaches that allow to solve the self-consistent equations beyond the loop expansion. The first method is based on a perturbative Green's function technique, and the second one is an extension of a previously introduced semiclassical approximation for single dielectric interfaces to the case of slit nanopores. Both approaches can handle the case of dielectrically discontinuous boundaries where the one-loop theory is known to fail. By comparing the theoretical results obtained from these schemes with the results of the Monte Carlo simulations that we ran for ions at neutral single dielectric interfaces, we first show that the weak coupling Debye-Huckel theory remains quantitatively accurate up to the bulk ion density ρb ≃ 0.01 M, whereas the self-consistent theory exhibits a good quantitative accuracy up to ρb ≃ 0.2 M, thus improving the accuracy of the Debye-Huckel theory by one order of magnitude in ionic strength. Furthermore, we compare the predictions of the self-consistent theory with previous Monte Carlo simulation data for charged dielectric interfaces and show that the proposed approaches can also accurately handle the correlation effects induced by the surface charge in a parameter regime where the mean-field result significantly deviates from the Monte Carlo data. Then, we derive from the perturbative self-consistent scheme the one-loop theory of asymmetrically partitioned salt systems around a dielectrically homogeneous charged surface. It is shown that correlation effects originate in these systems from a competition between the salt screening loss at the interface driving the ions to the bulk region, and the interfacial counterion screening excess attracting them towards the surface. This competition can be quantified in terms of the characteristic surface charge σ _s^*=√{2ρ _b/(π ℓ _B)}, where ℓB = 7 Å is the Bjerrum length. In the case of weak surface charges σ _s≪ σ _s^* where counterions form a diffuse layer, the interfacial salt screening loss is the dominant effect. As a result, correlation effects decrease the mean-field density of both coions and counterions. With an increase of the surface charge towards σ _s^*, the surface-attractive counterion screening excess starts to dominate, and correlation effects amplify in this regime the mean-field density of both type of ions. However, in the regime σ _s>σ _s^*, the same counterion screening excess also results in a significant decrease of the electrostatic mean-field potential. This reduces in turn the mean-field counterion density far from the charged surface. We also show that for σ _s≫ σ _s^*, electrostatic correlations result in a charge inversion effect. However, the electrostatic coupling regime where this phenomenon takes place should be verified with Monte Carlo simulations since this parameter regime is located beyond the validity range of the one-loop theory.

Electrostatic correlations in inhomogeneous charged fluids beyond loop expansion.

PubMed

Buyukdagli, Sahin; Achim, C V; Ala-Nissila, T

2012-09-14

Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent theory [R. R. Netz and H. Orland, Eur. Phys. J. E 11, 301 (2003)]. To this aim, we introduce two computational approaches that allow to solve the self-consistent equations beyond the loop expansion. The first method is based on a perturbative Green's function technique, and the second one is an extension of a previously introduced semiclassical approximation for single dielectric interfaces to the case of slit nanopores. Both approaches can handle the case of dielectrically discontinuous boundaries where the one-loop theory is known to fail. By comparing the theoretical results obtained from these schemes with the results of the Monte Carlo simulations that we ran for ions at neutral single dielectric interfaces, we first show that the weak coupling Debye-Huckel theory remains quantitatively accurate up to the bulk ion density ρ(b) ≃ 0.01 M, whereas the self-consistent theory exhibits a good quantitative accuracy up to ρ(b) ≃ 0.2 M, thus improving the accuracy of the Debye-Huckel theory by one order of magnitude in ionic strength. Furthermore, we compare the predictions of the self-consistent theory with previous Monte Carlo simulation data for charged dielectric interfaces and show that the proposed approaches can also accurately handle the correlation effects induced by the surface charge in a parameter regime where the mean-field result significantly deviates from the Monte Carlo data. Then, we derive from the perturbative self-consistent scheme the one-loop theory of asymmetrically partitioned salt systems around a dielectrically homogeneous charged surface. It is shown that correlation effects originate in these systems from a competition between the salt screening loss at the interface driving the ions to the bulk region, and the interfacial counterion screening excess attracting them towards the surface. This competition can be quantified in terms of the characteristic surface charge σ(s)*=√(2ρ(b)/(πl(B)), where l(B) = 7 Å is the Bjerrum length. In the case of weak surface charges σ(s)≪σ(s)* where counterions form a diffuse layer, the interfacial salt screening loss is the dominant effect. As a result, correlation effects decrease the mean-field density of both coions and counterions. With an increase of the surface charge towards σ(s)*, the surface-attractive counterion screening excess starts to dominate, and correlation effects amplify in this regime the mean-field density of both type of ions. However, in the regime σ(s)>σ(s)*, the same counterion screening excess also results in a significant decrease of the electrostatic mean-field potential. This reduces in turn the mean-field counterion density far from the charged surface. We also show that for σ(s)≫σ(s)*, electrostatic correlations result in a charge inversion effect. However, the electrostatic coupling regime where this phenomenon takes place should be verified with Monte Carlo simulations since this parameter regime is located beyond the validity range of the one-loop theory.

Electrophoretic sample insertion. [device for uniformly distributing samples in flow path

NASA Technical Reports Server (NTRS)

Mccreight, L. R. (Inventor)

1974-01-01

Two conductive screens located in the flow path of an electrophoresis sample separation apparatus are charged electrically. The sample is introduced between the screens, and the charge is sufficient to disperse and hold the samples across the screens. When the charge is terminated, the samples are uniformly distributed in the flow path. Additionally, a first separation by charged properties has been accomplished.

Generalized charge-screening in relativistic Thomas–Fermi model

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

Akbari-Moghanjoughi, M.

In this paper, we study the charge shielding within the relativistic Thomas-Fermi model for a wide range of electron number-densities and the atomic-number of screened ions. A generalized energy-density relation is obtained using the force-balance equation and taking into account the Chandrasekhar's relativistic electron degeneracy pressure. By numerically solving a second-order nonlinear differential equation, the Thomas-Fermi screening length is investigated, and the results are compared for three distinct regimes of the solid-density, warm-dense-matter, and white-dwarfs (WDs). It is revealed that our nonlinear screening theory is compatible with the exponentially decaying Thomas-Fermi-type shielding predicted by the linear response theory. Moreover, themore » variation of relative Thomas-Fermi screening length shows that extremely dense quantum electron fluids are relatively poor charge shielders. Calculation of the total number of screening electrons around a nucleus shows that there is a position of maximum number of screening localized electrons around the screened nucleus, which moves closer to the point-like nucleus by increase in the plasma number density but is unaffected due to increase in the atomic-number value. It is discovered that the total number of screening electrons, (N{sub s}∝r{sub TF}{sup 3}/r{sub d}{sup 3} where r{sub TF} and r{sub d} are the Thomas-Fermi and interparticle distance, respectively) has a distinct limit for extremely dense plasmas such as WD-cores and neutron star crusts, which is unique for all given values of the atomic-number. This is equal to saying that in an ultrarelativistic degeneracy limit of electron-ion plasma, the screening length couples with the system dimensionality and the plasma becomes spherically self-similar. Current analysis can provide useful information on the effects of relativistic correction to the charge screening for a wide range of plasma density, such as the inertial-confined plasmas and compact stellar objects.« less

Communications: Complete description of re-entrant phase behavior in a charge variable colloidal model system.

PubMed

Wette, Patrick; Klassen, Ina; Holland-Moritz, Dirk; Herlach, Dieter M; Schöpe, Hans Joachim; Lorenz, Nina; Reiber, Holger; Palberg, Thomas; Roth, Stephan V

2010-04-07

In titration experiments with NaOH, we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Z(eff) and the concentration of screening electrolyte c using microscopy, light and ultrasmall angle x-ray scattering (USAXS). For sufficiently large n, the system crystallizes upon increasing Z(eff) at constant c and melts upon increasing c at only slightly altered Z(eff). In contrast to earlier work, equilibrium phase boundaries are consistent with a universal melting line prediction from computer simulation, if the elasticity effective charge is used. This charge accounts for both counterion condensation and many-body effects.

Finite temperature static charge screening in quantum plasmas

NASA Astrophysics Data System (ADS)

Eliasson, B.; Akbari-Moghanjoughi, M.

2016-07-01

The shielding potential around a test charge is calculated, using the linearized quantum hydrodynamic formulation with the statistical pressure and Bohm potential derived from finite temperature kinetic theory, and the temperature effects on the force between ions is assessed. The derived screening potential covers the full range of electron degeneracy in the equation of state of the plasma electrons. An attractive force between shielded ions in an arbitrary degenerate plasma exists below a critical temperature and density. The effect of the temperature on the screening potential profile qualitatively describes the ion-ion bound interaction strength and length variations. This may be used to investigate physical properties of plasmas and in molecular-dynamics simulations of fermion plasma. It is further shown that the Bohm potential including the kinetic corrections has a profound effect on the Thomson scattering cross section in quantum plasmas with arbitrary degeneracy.

Photoionization study of the F2+ ion via the screening constant by unit nuclear charge method

NASA Astrophysics Data System (ADS)

Dieng, M.; Tine, M.; Sow, M.; Diop, B.; Guèye, M.; Faye, M.; Sakho, I.; Biaye, M.; Wagué, A.

2014-03-01

In this paper, we have tabulated energy resonances of the 2s22p2 (1D)nd (2L), 2s22p2 (1S)nd (2L) and 2s22p3 (3D)np Rydberg series originating from the 2s22p3(2Po) and from the 2s22p3 (2Do) metastable states of F2+. In addition, energy resonances of the 2s2p3(5So)np (4P) Rydberg series originating from the 2s22p3 (4So) ground-state of F2+are also reported. Calculations are performed using the Screening constant by unit nuclear charge (SCUNC) method. Analysis of the present data is achieved by calculating the quantum defects and the effective nuclear charges for each series. The present results agree very well with the Advanced Light Source experiments on F2+ (Aguilar et al., 2005). Upto n=30, the present quantum defects are almost constant and the effective charge decreases regularly toward the electric charge of the F3+ core ion along each series.

Effective electrostatic interactions among charged thermo-responsive microgels immersed in a simple electrolyte

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

González-Mozuelos, P.

This work explores the nature and thermodynamic behavior of the effective electrostatic interactions among charged microgels immersed in a simple electrolyte, taking special interest in the effects due to the thermally induced variation of the microgel size while the remaining parameters (microgel charge and concentration, plus the amount of added salt) are kept constant. To this end, the rigorous approach obtained from applying the precise methodology of the dressed ion theory to the proper definition of the effective direct correlation functions, which emerge from tracing-out the degrees of freedom of the microscopic ions, is employed to provide an exact descriptionmore » of the parameters characterizing such interactions: screening length, effective permittivity, and renormalized charges. A model solution with three components is assumed: large permeable anionic spheres for the microgels, plus small charged hard spheres of equal size for the monovalent cations and anions. The two-body correlations among the components of this model suspension, used as the input for the determination of the effective interaction parameters, are here calculated by using the hyper-netted chain approximation. It is then found that at finite microgel concentrations the values of these parameters change as the microgel size increases, even though the ionic strength of the supporting electrolyte and the bare charge of the microgels remain fixed during this process. The variation of the screening length, as well as that of the effective permittivity, is rather small, but still interesting in view of the fact that the corresponding Debye length stays constant. The renormalized charges, in contrast, increase markedly as the microgels swell. The ratio of the renormalized charge to the corresponding analytic result obtained in the context of an extended linear response theory allows us to introduce an effective charge that accounts for the non-linear effects induced by the short-ranged association of microions to the microgels. The behavior of these effective charges as a function of the amount of added salt and the macroion charge, size, and concentration reveals the interplay among all these system parameters.« less

Structure and stability of charged colloid-nanoparticle mixtures

NASA Astrophysics Data System (ADS)

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.

Complex fluids with mobile charge-regulating macro-ions

NASA Astrophysics Data System (ADS)

Markovich, Tomer; Andelman, David; Podgornik, Rudi

2017-10-01

We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for investigating systems where mobile macro-ions can self-regulate their charge (e.g., proteins). We show that even within a simplified charge-regulation model, the charge dissociation equilibrium results in different and notable properties. Consequences of the charge regulation include a positional dependence of the effective charge of the macro-ions, a non-monotonic dependence of the effective Debye screening length on the concentration of the monovalent salt, a modification of the electric double-layer structure, and buffering by the macro-ions of the background electrolyte.

The Electrostatic Screening Length in Concentrated Electrolytes Increases with Concentration.

PubMed

Smith, Alexander M; Lee, Alpha A; Perkin, Susan

2016-06-16

According to classical electrolyte theories interactions in dilute (low ion density) electrolytes decay exponentially with distance, with the Debye screening length the characteristic length scale. This decay length decreases monotonically with increasing ion concentration due to effective screening of charges over short distances. Thus, within the Debye model no long-range forces are expected in concentrated electrolytes. Here we reveal, using experimental detection of the interaction between two planar charged surfaces across a wide range of electrolytes, that beyond the dilute (Debye-Hückel) regime the screening length increases with increasing concentration. The screening lengths for all electrolytes studied-including aqueous NaCl solutions, ionic liquids diluted with propylene carbonate, and pure ionic liquids-collapse onto a single curve when scaled by the dielectric constant. This nonmonotonic variation of the screening length with concentration, and its generality across ionic liquids and aqueous salt solutions, demonstrates an important characteristic of concentrated electrolytes of substantial relevance from biology to energy storage.

Secondary electrons induced by fast ions under channeling conditions. II. Screening of fast heavy ions in solids

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

Kudo, H.; Shima, K.; Seki, S.

1991-06-01

Ion-beam shadowing effects have been observed for secondary electrons induced by various ions in the energy range of 1.8--3.8 MeV/amu, under various channeling conditions in Si and GaAs crystals. From a comparison of the energy spectra of electrons induced by ions of equal velocity, we have found reduced shadowing effects for heavy ions (Si, S, and Cl) as compared with light (H, He, C, and O) ions. It is concluded that the reduction results from the screening of the heavy ion's nuclear charge by bound electrons. By analyzing the reduced shadowing effect, the effective nuclear charges for the heavy ionsmore » within the target crystals have been determined.« less

Debye screening in single-molecule carbon nanotube field-effect sensors.

PubMed

Sorgenfrei, Sebastian; Chiu, Chien-Yang; Johnston, Matthew; Nuckolls, Colin; Shepard, Kenneth L

2011-09-14

Point-functionalized carbon nanotube field-effect transistors can serve as highly sensitive detectors for biomolecules. With a probe molecule covalently bound to a defect in the nanotube sidewall, two-level random telegraph noise (RTN) in the conductance of the device is observed as a result of a charged target biomolecule binding and unbinding at the defect site. Charge in proximity to the defect modulates the potential (and transmission) of the conductance-limiting barrier created by the defect. In this Letter, we study how these single-molecule electronic sensors are affected by ionic screening. Both charge in proximity to the defect site and buffer concentration are found to affect RTN amplitude in a manner that follows from simple Debye length considerations. RTN amplitude is also dependent on the potential of the electrolyte gate as applied to the reference electrode; at high enough gate potentials, the target DNA is completely repelled and RTN is suppressed.

Influence of Coulomb interaction of tunable shapes on the collective transport of ultradilute two-dimensional holes.

PubMed

Huang, Jian; Pfeiffer, L N; West, K W

2014-01-24

In high quality updoped GaAs field-effect transistors, the two-dimensional charge carrier concentrations can be tuned to very low values similar to the density of electrons on helium surfaces. An important interaction effect, screening of the Coulomb interaction by the gate, rises as a result of the large charge spacing comparable to the distance between the channel and the gate. Based on the results of the temperature (T) dependence of the resistivity from measuring four different samples, a power-law characteristic is found for charge densities ≤2×10(9)  cm(-2). Moreover, the exponent exhibits a universal dependence on a single dimensionless parameter, the ratio between the mean carrier separation and the distance to the metallic gate that screens the Coulomb interaction. Thus, the electronic properties are tuned through varying the shape of the interaction potential.

Debye screening in single-molecule carbon nanotube field-effect transistors

PubMed Central

Sorgenfrei, Sebastian; Chiu, Chien-yang; Johnston, Matthew; Nuckolls, Colin; Shepard, Kenneth L.

2013-01-01

Point-functionalized carbon nanotube field-effect transistors can serve as highly sensitive detectors for biomolecules. With a probe molecule covalently bound to a defect in the nanotube sidewall, two-level random telegraph noise (RTN) in the conductance of the device is observed as a result of a charged target biomolecule binding and unbinding at the defect site. Charge in proximity to the defect modulates the potential (and transmission) of the conductance-limiting barrier created by the defect. In this Letter, we study how these single-molecule electronic sensors are affected by ionic screening. Both charge in proximity to the defect site and buffer concentration are found to affect RTN amplitude in a manner that follows from simple Debye length considerations. RTN amplitude is also dependent on the potential of the electrolyte gate as applied to the reference electrode; at high enough repulsive potentials, the target DNA is completely repelled and RTN is suppressed. PMID:21806018

Role of charge screening and delocalization for lipophilic cation permeability of model and mitochondrial membranes.

PubMed

Trendeleva, Tatiana A; Sukhanova, Evgenia I; Rogov, Anton G; Zvyagilskaya, Renata A; Seveina, Inna I; Ilyasova, Tatiana M; Cherepanov, Dmitry A; Skulachev, Vladimir P

2013-09-01

The effects of the mitochondria-targeted lipophilic cation dodecyltriphenylphosphonium (C12TPP, the charge is delocalized and screened by bulky hydrophobic residues) and those of lipophilic cations decyltriethylammonium bromide and cetyltrimethylammonium bromide (C10TEA and C16TMA, the charges are localized and screened by less bulky residues) on bilayer planar phospholipid membranes and tightly-coupled mitochondria from the yeast Yarrowia lipolytica have been compared. In planar membranes, C12TPP was found to generate a diffusion potential as if it easily penetrates these membranes. In the presence of palmitate, C12TPP induced H(+) permeability like plastoquinonyl decyltriphenilphosphonium that facilitates transfer of fatty acid anions (Severin et al., PNAS, 2010, 107, 663-668). C12TPP was shown to stimulate State 4 respiration of mitochondria and caused a mitochondrial membrane depolarization with a half-maximal effect at 6μM. Besides, C12TPP profoundly potentiated the uncoupling effect of endogenous or added fatty acids. C10TEA and C16TMA inhibited State 4 respiration and decreased the membrane potential, though at much higher concentrations than C12TPP, and they did not promote the uncoupling action of fatty acids. These relationships were modeled by molecular dynamics. They can be explained by different membrane permeabilities for studied cations, which in turn are due to different availabilities of the positive charge in these cations to water dipoles. Copyright © 2012 Elsevier B.V. All rights reserved.

Electrolyte effects in a model of proton discharge on charged electrodes

NASA Astrophysics Data System (ADS)

Wiebe, Johannes; Kravchenko, Kateryna; Spohr, Eckhard

2015-01-01

We report results on the influence of NaCl electrolyte dissolved in water on proton discharge reactions from aqueous solution to charged platinum electrodes. We have extended a recently developed combined proton transfer/proton discharge model on the basis of empirical valence bond theory to include NaCl solutions with several different concentrations of cations and anions, both stoichiometric (1:1) compositions and non-stoichiometric ones with an excess of cations. The latter solutions partially screen the electrostatic potential from the surface charge of the negatively charged electrode. 500-1000 trajectories of a discharging proton were integrated by molecular dynamics simulations until discharge occurred, or for at most 1.5 ns. The results show a strong dependence on ionic strength, but only a weak dependence on the screening behavior, when comparing stoichiometric and non-stoichiometric solutions. Overall, the Na+ cations exert a more dominant effect on the discharge reaction, which we argue is likely due to the very rigid arrangements of the cations on the negatively polarized electrode surface. Thus, our model predicts, for the given and very high negative surface charge densities, the fastest discharge reaction for pure water, but obviously cannot take into account the fact that such high charge densities are even more out of reach experimentally than for higher electrolyte concentrations.

Tuning the electronic properties of gated multilayer phosphorene: A self-consistent tight-binding study

NASA Astrophysics Data System (ADS)

Li, L. L.; Partoens, B.; Peeters, F. M.

2018-04-01

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.

Dispersing Zwitterions into Comb Polymers for Nonviral Transfection: Experiments and Molecular Simulation.

PubMed

Ghobadi, Ahmadreza F; Letteri, Rachel; Parelkar, Sangram S; Zhao, Yue; Chan-Seng, Delphine; Emrick, Todd; Jayaraman, Arthi

2016-02-08

Polymer-based gene delivery vehicles benefit from the presence of hydrophilic groups that mitigate the inherent toxicity of polycations and that provide tunable polymer-DNA binding strength and stable complexes (polyplexes). However, hydrophilic groups screen charge, and as such can reduce cell uptake and transfection efficiency. We report the effect of embedding zwitterionic sulfobetaine (SB) groups in cationic comb polymers, using a combination of experiments and molecular simulations. Ring-opening metathesis polymerization (ROMP) produced comb polymers with tetralysine (K4) and SB pendent groups. Dynamic light scattering, zeta potential measurements, and fluorescence-based experiments, together with coarse-grained molecular dynamics simulations, described the effect of SB groups on the size, shape, surface charge, composition, and DNA binding strength of polyplexes formed using these comb polymers. Experiments and simulations showed that increasing SB composition in the comb polymers decreased polymer-DNA binding strength, while simulations indicated that the SB groups distributed throughout the polyplex. This allows polyplexes to maintain a positive surface charge and provide high levels of gene expression in live cells. Notably, comb polymers with nearly 50 mol % SB form polyplexes that exhibit positive surface charge similarly as polyplexes formed from purely cationic comb polymers, indicating the ability to introduce an appreciable amount of SB functionality without screening surface charge. This integrated simulation-experimental study demonstrates the effectiveness of incorporating zwitterions in polyplexes, while guiding the design of new and effective gene delivery vectors.

Entropic effects in the electric double layer of model colloids with size-asymmetric monovalent ions

NASA Astrophysics Data System (ADS)

Guerrero-García, Guillermo Iván; González-Tovar, Enrique; Olvera de la Cruz, Mónica

2011-08-01

The structure of the electric double layer of charged nanoparticles and colloids in monovalent salts is crucial to determine their thermodynamics, solubility, and polyion adsorption. In this work, we explore the double layer structure and the possibility of charge reversal in relation to the size of both counterions and coions. We examine systems with various size-ratios between counterions and coions (ion size asymmetries) as well as different total ion volume fractions. Using Monte Carlo simulations and integral equations of a primitive-model electric double layer, we determine the highest charge neutralization and electrostatic screening near the electrified surface. Specifically, for two binary monovalent electrolytes with the same counterion properties but differing only in the coion's size surrounding a charged nanoparticle, the one with largest coion size is found to have the largest charge neutralization and screening. That is, in size-asymmetric double layers with a given counterion's size the excluded volume of the coions dictates the adsorption of the ionic charge close to the colloidal surface for monovalent salts. Furthermore, we demonstrate that charge reversal can occur at low surface charge densities, given a large enough total ion concentration, for systems of monovalent salts in a wide range of ion size asymmetries. In addition, we find a non-monotonic behavior for the corresponding maximum charge reversal, as a function of the colloidal bare charge. We also find that the reversal effect disappears for binary salts with large-size counterions and small-size coions at high surface charge densities. Lastly, we observe a good agreement between results from both Monte Carlo simulations and the integral equation theory across different colloidal charge densities and 1:1-elec-trolytes with different ion sizes.

Effect of Fee on Cervical Cancer Screening Attendance--ScreenFee, a Swedish Population-Based Randomised Trial.

PubMed

Alfonzo, Emilia; Andersson Ellström, Agneta; Nemes, Szilard; Strander, Björn

2016-01-01

Attendance in the cervical cancer screening programme is one of the most important factors to lower the risk of contracting the disease. Attendance rates are often low in areas with low socioeconomic status. Charging a fee for screening might possibly decrease attendance in this population. Screening programme coverage is low in low socio-economic status areas in Gothenburg, Sweden, but has increased slightly after multiple interventions in recent years. For many years, women in the region have paid a fee for screening. We studied the effect of abolishing this fee in a trial emanating from the regular cervical cancer screening programme. Individually randomised controlled trial. All 3 124 women in three low-resource areas in Gothenburg, due for screening during the study period, were randomised to receive an offer of a free test or the standard invitation stating the regular fee of 100 SEK (≈11 €). The study was conducted during the first six months of 2013. Attendance was defined as a registered Pap smear within 90 days from the date the invitation was sent out. Attendance did not differ significantly between women who were charged and those offered free screening (RR 0.93; CI 0.85-1.02). No differences were found within the districts or as an effect of age, attendance after the most recent previous invitation or previous experience of smear taking. Abolishment of a modest screening fee in socially disadvantaged urban districts with low coverage, after previous multiple systematic interventions, does not increase attendance in the short term. Other interventions might be more important for increasing attendance in low socio-economic status areas. ClinicalTrials.gov NCT02378324.

Effect of Fee on Cervical Cancer Screening Attendance—ScreenFee, a Swedish Population-Based Randomised Trial

PubMed Central

Alfonzo, Emilia; Andersson Ellström, Agneta; Nemes, Szilard; Strander, Björn

2016-01-01

Background Attendance in the cervical cancer screening programme is one of the most important factors to lower the risk of contracting the disease. Attendance rates are often low in areas with low socioeconomic status. Charging a fee for screening might possibly decrease attendance in this population. Screening programme coverage is low in low socio-economic status areas in Gothenburg, Sweden, but has increased slightly after multiple interventions in recent years. For many years, women in the region have paid a fee for screening. We studied the effect of abolishing this fee in a trial emanating from the regular cervical cancer screening programme. Method Individually randomised controlled trial. All 3 124 women in three low-resource areas in Gothenburg, due for screening during the study period, were randomised to receive an offer of a free test or the standard invitation stating the regular fee of 100 SEK (≈11 €). The study was conducted during the first six months of 2013. Attendance was defined as a registered Pap smear within 90 days from the date the invitation was sent out. Results Attendance did not differ significantly between women who were charged and those offered free screening (RR 0.93; CI 0.85–1.02). No differences were found within the districts or as an effect of age, attendance after the most recent previous invitation or previous experience of smear taking. Conclusion Abolishment of a modest screening fee in socially disadvantaged urban districts with low coverage, after previous multiple systematic interventions, does not increase attendance in the short term. Other interventions might be more important for increasing attendance in low socio-economic status areas. Trial Registration ClinicalTrials.gov NCT02378324 PMID:26986848

Rapid detection of cardiac troponin I using antibody-immobilized gate-pulsed AlGaN/GaN high electron mobility transistor structures

NASA Astrophysics Data System (ADS)

Yang, Jiancheng; Carey, Patrick; Ren, Fan; Wang, Yu-Lin; Good, Michael L.; Jang, Soohwan; Mastro, Michael A.; Pearton, S. J.

2017-11-01

We report a comparison of two different approaches to detecting cardiac troponin I (cTnI) using antibody-functionalized AlGaN/GaN High Electron Mobility Transistors (HEMTs). If the solution containing the biomarker has high ionic strength, there can be difficulty in detection due to charge-screening effects. To overcome this, in the first approach, we used a recently developed method involving pulsed biases applied between a separate functionalized electrode and the gate of the HEMT. The resulting electrical double layer produces charge changes which are correlated with the concentration of the cTnI biomarker. The second approach fabricates the sensing area on a glass slide, and the pulsed gate signal is externally connected to the nitride HEMT. This produces a larger integrated change in charge and can be used over a broader range of concentrations without suffering from charge-screening effects. Both approaches can detect cTnI at levels down to 0.01 ng/ml. The glass slide approach is attractive for inexpensive cartridge-type sensors.

Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Sugiura, Junnnosuke; Nagayama, Kuniaki

2002-05-01

To investigate the role hydration plays in the electrostatic interactions of proteins, the time-averaged electrostatic potential of the B1 domain of protein G in an aqueous solution was calculated with full atomic molecular dynamics simulations that explicitly considers every atom (i.e., an all atom model). This all atom calculated potential was compared with the potential obtained from an electrostatic continuum model calculation. In both cases, the charge-screening effect was fairly well formulated with an effective relative dielectric constant which increased linearly with increasing charge-charge distance. This simulated linear dependence agrees with the experimentally determined linear relation proposed by Pickersgill. Cut-off approximations for Coulomb interactions failed to reproduce this linear relation. Correlation between the all atom model and the continuum models was found to be better than the respective correlation calculated for linear fitting to the two models. This confirms that the continuum model is better at treating the complicated shapes of protein conformations than the simple linear fitting empirical model. We have tried a sigmoid fitting empirical model in addition to the linear one. When weights of all data were treated equally, the sigmoid model, which requires two fitting parameters, fits results of both the all atom and the continuum models less accurately than the linear model which requires only one fitting parameter. When potential values are chosen as weighting factors, the fitting error of the sigmoid model became smaller, and the slope of both linear fitting curves became smaller. This suggests the screening effect of an aqueous medium within a short range, where potential values are relatively large, is smaller than that expected from the linear fitting curve whose slope is almost 4. To investigate the linear increase of the effective relative dielectric constant, the Poisson equation of a low-dielectric sphere in a high-dielectric medium was solved and charges distributed near the molecular surface were indicated as leading to the apparent linearity.

Chromatin ionic atmosphere analyzed by a mesoscale electrostatic approach.

PubMed

Gan, Hin Hark; Schlick, Tamar

2010-10-20

Characterizing the ionic distribution around chromatin is important for understanding the electrostatic forces governing chromatin structure and function. Here we develop an electrostatic model to handle multivalent ions and compute the ionic distribution around a mesoscale chromatin model as a function of conformation, number of nucleosome cores, and ionic strength and species using Poisson-Boltzmann theory. This approach enables us to visualize and measure the complex patterns of counterion condensation around chromatin by examining ionic densities, free energies, shielding charges, and correlations of shielding charges around the nucleosome core and various oligonucleosome conformations. We show that: counterions, especially divalent cations, predominantly condense around the nucleosomal and linker DNA, unburied regions of histone tails, and exposed chromatin surfaces; ionic screening is sensitively influenced by local and global conformations, with a wide ranging net nucleosome core screening charge (56-100e); and screening charge correlations reveal conformational flexibility and interactions among chromatin subunits, especially between the histone tails and parental nucleosome cores. These results provide complementary and detailed views of ionic effects on chromatin structure for modest computational resources. The electrostatic model developed here is applicable to other coarse-grained macromolecular complexes. Copyright © 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Effect of hydration on interstitial distribution of charged albumin in rat dermis in vitro

PubMed Central

Wiig, Helge; Tenstad, Olav; Bert, Joel L

2005-01-01

At physiological pH, negatively charged glycosaminoglycans in the extracellular matrix may influence distribution volume of macromolecular probes, a phenomenon of importance for hydration of the interstitium and therefore for body fluid balance. We hypothesized that such charge effect was dependent on hydration. Human serum albumin (HSA) (the pH value for the isoelectric point (pI) = 4.9) was made neutral by cationization (cHSA) (pI = 7.6). Rat dermis was studied in vitro in a specially designed equilibration cell allowing control of hydration. Using a buffer containing labelled native HSA and cHSA, the distribution volumes were calculated relative to that of 51Cr-EDTA, an extracellular tracer. During changes in hydration (H), defined as (wet weight – dry weight) (dry weight)−1), the slope of the equation describing the relationship between extracellular fluid volume (Vx) (in g H2O (g dry weight)−1) and H (Vx = 0.925 H + 0.105) differed significantly from that for available volumes of cHSA (Va,cHSA = 0.624 H – 0.538) and HSA (Va,HSA = 0.518 H – 0.518). A gradual reduction in H led to a reduction in difference between available volumes for the two albumin species. Screening the fixed charges by 1 m NaCl resulted in similar available and excluded volumes of native HSA and neutral cHSA. We conclude that during gradual dehydration, there is a reduced effect of fixed negative charges on interstitial exclusion of charged macromolecules. This effect may be explained by a reduced hydration domain surrounding tissue and probe macromolecules in conditions of increased electrostatic interactions. Furthermore, screening of negative charges suggested that hyaluronan associated with collagen may influence intrafibrillar volume of collagen and thereby available and excluded volume fraction. PMID:16210353

Avoidance of an electric field by insects: Fundamental biological phenomenon for an electrostatic pest-exclusion strategy

NASA Astrophysics Data System (ADS)

Matsuda, Y.; Nonomura, T.; Kakutani, K.; Kimbara, J.; Osamura, K.; Kusakari, S.; Toyoda, H.

2015-10-01

An electric field screen is a physical device used to exclude pest insects from greenhouses and warehouses to protect crop production and storage. The screen consists of iron insulated conductor wires (ICWs) arrayed in parallel and linked to each other, an electrostatic DC voltage generator used to supply a negative charge to the ICWs, and an earthed stainless net placed on one side of the ICW layer. The ICW was negatively charged to polarize the earthed net to create a positive charge on the ICW side surface, and an electric field formed between the opposite charges of the ICW and earthed net. The current study focused on the ability of the screen to repel insects reaching the screen net. This repulsion was a result of the insect's behaviour, i.e., the insects were deterred from entering the electric field of the screen. In fact, when the screen was negatively charged with the appropriate voltages, the insects placed their antennae inside the screen and then flew away without entering. Obviously, the insects recognized the electric field using their antennae and thereby avoided entering. Using a wide range of insects and spiders belonging to different taxonomic groups, we confirmed that the avoidance response to the electric field was common in these animals.

Enhancement of cold fusion in metal ``hydrides'' by screening of proton and deuteron charges

NASA Astrophysics Data System (ADS)

Burrows, Adam

1989-08-01

The production of fusion heat in a metal hydride (deuteride) lattice is problematic, since the reported ratio of power to neutron or γ-ray flux of some workers is much larger than that for any known conventional complement of fusion reactions. However, enhanced screening of the deuteron or proton charge in the lattice cages might enhance to modest levels the standard d+d-->3He+n,T+p and p+d-->3He+γ fusion reactions. By lowering the effective deuteron-deuteron and proton-deuteron Coulomb barriers, the effective Gamov penetration factor is increased substantially in metals in general, transition metals in particular, and perhaps enough to produce modest neutron fluxes and tritium yields.

Gravitational anti-screening as an alternative to dark matter

NASA Astrophysics Data System (ADS)

Penner, A. Raymond

2016-04-01

A semiclassical model of the screening of electric charge by virtual electric dipoles, as found in electrodynamic theory, will be presented. This model is then applied to the hypothetical case of an electric force where like charges attract. The resulting anti-screening of the electric charge is found to have the same functional dependence on the field source and observation distance that is found with the Baryonic Tully-Fisher Relationship. This leads to an anti-screening model for the gravitational force which is then used to determine the theoretical rotational curve of the Galaxy and the theoretical velocity dispersions and shear values for the Coma cluster. These theoretical results are found to be in good agreement with the corresponding astronomical observations. The screening of electric charge as found in QED and the larger apparent masses of galaxies and galactic clusters therefore appears to be two sides of the same coin.

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

Charge-screening role of c -axis atomic displacements in YBa 2 Cu 3 O 6 + x and related superconductors

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

Božin, E. S.; Huq, A.; Shen, Bing

2016-02-01

The importance of charge reservoir layers for supplying holes to the CuO 2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa 2 Cu 3 O 6 + x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this modelmore » to the temperature-dependent shifts of ions along the c axis, we infer a charge transfer of 5–10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c -axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi 2 Sr 2 CaCu 2 O 8 + δ .« less

Charge-screening role of c -axis atomic displacements in YBa 2 Cu 3 O 6 + x and related superconductors

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

Božin, E. S.; Huq, A.; Shen, Bing

2016-02-01

The importance of charge reservoir layers for supplying holes to the CuO2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers.We address this issue in the case of YBa2Cu3O6+x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts of ions along the cmore » axis, we infer a charge transfer of 5–10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi2Sr2CaCu2O8+δ .« less

Charge-screening role of c-axis atomic displacements in YBa 2Cu 3O 6+x and related superconductors

DOE PAGES

E. S. Bozin; Huq, A.; Shen, Bing; ...

2016-02-29

The importance of charge reservoir layers for supplying holes to the CuO 2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa 2Cu 3O 6+x, where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts ofmore » ions along the c axis, we infer a charge transfer of 5-10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c-axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. Furthermore, this line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi 2Sr 2CaCu 2O 8+δ.« less

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

PubMed Central

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2018-01-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 × 54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 < pH < 8 and Debye screening lengths from 6 to 20 Å. We select the interior dielectric value to model γB titration data. At pH 7.1 and Debye length 6.0 Å, on a given γB molecule the predicted top occupancy pattern is present nearly 20% of the time, and 90% of the time one or another of the first 100 patterns will be present. Many of these occupancy patterns differ in net charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective pK values alone and estimate the extents to which γB charge pattern distributions broaden at lower pH and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γB-γB interactions, consideration of numerous pairs of proton occupancy patterns will be needed. PMID:29346981

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin.

PubMed

Wahle, Christopher W; Martini, K Michael; Hollenbeck, Dawn M; Langner, Andreas; Ross, David S; Hamilton, John F; Thurston, George M

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γB) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

NASA Astrophysics Data System (ADS)

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B ) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 ×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γ B charge pairs. We model intrinsic p K values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of p K values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic p K values for isolated γ B molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

Predicting recidivism with the psychological inventory of criminal thinking styles and level of service inventory-revised: screening version.

PubMed

Walters, Glenn D

2011-06-01

Recidivism was evaluated in 178 male inmates administered the Psychological Inventory of Criminal Thinking Styles (PICTS) and scored on the Level of Service Inventory-Revised: Screening Version (LSI-R:SV) 1-55 months before their release from prison. Age, prior charges, the LSI-R:SV total score, and the PICTS General Criminal Thinking (GCT), Proactive Criminal Thinking (P), and Reactive Criminal Thinking (R) scores served as predictors of recidivism in follow-ups spanning 1-53 months. Age, prior charges, and the PICTS GCT and R scales consistently and incrementally predicted general recidivism (all charges), whereas prior charges and the PICTS R scale consistently and incrementally predicted serious recidivism (more serious charges). Although these results support the predictive efficacy and incremental validity of content-relevant self-report measures of criminality like the PICTS, they also indicate that the effect is modest and in need of further clarification. One area requiring further investigation is the potential role of the PICTS, particularly the R scale, as a dynamic risk factor.

Controlled carrier screening in p-n NiO/GaN piezoelectric generators by an Al2O3 insertion layer

NASA Astrophysics Data System (ADS)

Johar, Muhammad Ali; Jeong, Dae Kyung; Afifi Hassan, Mostafa; Kang, Jin-Ho; Ha, Jun-Seok; Key Lee, June; Ryu, Sang-Wan

2017-12-01

The performance of a piezoelectric generator (PG) depends significantly on the internal screening process inside the device. As piezoelectric charges appear on both ends of the piezoelectric crystal, internal screening starts to decrease the piezoelectric bias. Therefore, the piezoelectric energy generated by external stress is not fully utilized by external circuit, which is the most challenging aspect of high-efficiency PGs. In this work, the internal screening effect of a NiO/GaN p-n PG was analyzed and controlled with an Al2O3 insertion layer. Internal screening in the p-n diode PG was categorized into free-carrier screening in neutral regions and junction screening due to charge drift across the junction. It was observed that junction screening could be significantly suppressed by inserting an Al2O3 layer and that effect was dominant in a leaky diode PG. With this implementation, the piezoelectric bias of the NiO/GaN PG was improved by a factor of ~100 for high-leakage diodes and a factor of ~1.6 for low-leakage diodes. Consequently, NiO/Al2O3/GaN PGs under a stress of 5 MPa provided a piezoelectric bias of 12.1 V and a current density of 2.25 µA cm-2. The incorporation of a highly resistive Al2O3 layer between p-NiO and n-GaN layers in NiO/GaN heterojunctions provides an efficient means of improving the piezoelectric performance by controlling the internal screening of the piezoelectric field.

Repulsion Between Finite Charged Plates with Strongly Overlapped Electric Double Layers.

PubMed

Ghosal, Sandip; Sherwood, John D

2016-09-20

Screened Coulomb interactions between uniformly charged flat plates are considered at very small plate separations for which the Debye layers are strongly overlapped, in the limit of small electrical potentials. If the plates are of infinite length, the disjoining pressure between the plates decays as an inverse power of the plate separation. If the plates are of finite length, we show that screening Debye layer charges close to the edge of the plates are no longer constrained to stay between the plates, but instead spill out into the surrounding electrolyte. The resulting change in the disjoining pressure is calculated analytically: the force between the plates is reduced by this edge correction when the charge density is uniform over the surface of the plates, and is increased when the surface is at constant potential. A similar change in disjoining pressure due to loss of lateral confinement of the Debye layer charges should occur whenever the sizes of the interacting charged objects become small enough to approach the Debye scale. We investigate the effect here in the context of a two-dimensional model problem that is sufficiently simple to yield analytical results.

Effect of the screened Coulomb disorder on magneto-transport in Weyl semimetals

NASA Astrophysics Data System (ADS)

Ji, Xuan-Ting; Lu, Hai-Zhou; Zhu, Zhen-Gang; Su, Gang

2018-05-01

The observation of negative longitudinal magnetoresistivity (NLMR) in Weyl semimetals has gained strong support in recent experiments. It is believed that charged impurities play an important role in the measurement of NLMR. We thus employ a screened Coulomb disorder to model charged impurities and derive a general screening length depending on the magnetic field, chemical potential and temperature. We study the magneto-transport in a two-node Weyl semimetal in which the intra-valley scattering and the inter-valley scattering can be explored simultaneously. We also calculate the effect of the misalignment of the external electric field and the magnetic field on the longitudinal and transverse magnetoconductivities, recovering the experimental observations. We show that the former (latter) is suppressed (enhanced) sensitively with the density of the impurity. This feature makes it hard to observe the NLMR in experiments in the heavy doping case. These results may be exploited to explain the sample-dependent observation of NLMR and deepen our understanding of magneto-transport in Weyl semimetals.

Evidence for ion migration in hybrid perovskite solar cells with minimal hysteresis

PubMed Central

Calado, Philip; Telford, Andrew M.; Bryant, Daniel; Li, Xiaoe; Nelson, Jenny; O'Regan, Brian C.; Barnes, Piers R.F.

2016-01-01

Ion migration has been proposed as a possible cause of photovoltaic current–voltage hysteresis in hybrid perovskite solar cells. A major objection to this hypothesis is that hysteresis can be reduced by changing the interfacial contact materials; however, this is unlikely to significantly influence the behaviour of mobile ionic charge within the perovskite phase. Here, we show that the primary effects of ion migration can be observed regardless of whether the contacts were changed to give devices with or without significant hysteresis. Transient optoelectronic measurements combined with device simulations indicate that electric-field screening, consistent with ion migration, is similar in both high and low hysteresis CH3NH3PbI3 cells. Simulation of the photovoltage and photocurrent transients shows that hysteresis requires the combination of both mobile ionic charge and recombination near the perovskite-contact interfaces. Passivating contact recombination results in higher photogenerated charge concentrations at forward bias which screen the ionic charge, reducing hysteresis. PMID:28004653

Charged particle layers in the Debye limit.

PubMed

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.

Interpretation of inverted photocurrent transients in organic lead halide perovskite solar cells: proof of the field screening by mobile ions and determination of the space charge layer widths

DOE PAGES

Belisle, Rebecca A.; Nguyen, William H.; Bowring, Andrea R.; ...

2017-01-01

In Methyl Ammonium Lead Iodide (MAPI) perovskite solar cells, screening of the built-in field by mobile ions has been proposed as part of the cause of the large hysteresis observed in the current/voltage scans in many cells. Here, we show that photocurrent transients measured immediately (e.g. 100 μs) after a voltage step can provide direct evidence that this field screening exists. Just after a step to forward bias, the photocurrent transients are reversed in sign (i.e. inverted), and the magnitude of the inverted transients can be used to find an upper bound on the width of the space charge layersmore » adjacent to the electrodes. This in turn provides a lower bound on the mobile charge concentration, which we find to be ≳1 x 10 17 cm -3. Using a new photocurrent transient experiment, we show that the space charge layer thickness remains approximately constant as a function of bias, as expected for mobile ions in a solid electrolyte. We also discuss additional characteristics of the inverted photocurrent transients that imply either an unusually stable deep trapping, or a photo effect on the mobile ion conductivity.« less

Interpretation of inverted photocurrent transients in organic lead halide perovskite solar cells: proof of the field screening by mobile ions and determination of the space charge layer widths

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

Belisle, Rebecca A.; Nguyen, William H.; Bowring, Andrea R.

In Methyl Ammonium Lead Iodide (MAPI) perovskite solar cells, screening of the built-in field by mobile ions has been proposed as part of the cause of the large hysteresis observed in the current/voltage scans in many cells. Here, we show that photocurrent transients measured immediately (e.g. 100 μs) after a voltage step can provide direct evidence that this field screening exists. Just after a step to forward bias, the photocurrent transients are reversed in sign (i.e. inverted), and the magnitude of the inverted transients can be used to find an upper bound on the width of the space charge layersmore » adjacent to the electrodes. This in turn provides a lower bound on the mobile charge concentration, which we find to be ≳1 x 10 17 cm -3. Using a new photocurrent transient experiment, we show that the space charge layer thickness remains approximately constant as a function of bias, as expected for mobile ions in a solid electrolyte. We also discuss additional characteristics of the inverted photocurrent transients that imply either an unusually stable deep trapping, or a photo effect on the mobile ion conductivity.« less

Observation of finite-wavelength screening in high-energy-density matter

DOE PAGES

Chapman, D. A.; Vorberger, J.; Fletcher, L. B.; ...

2015-04-23

A key component for the description of charged particle systems is the screening of the Coulomb interaction between charge carriers. First investigated in the 1920s by Debye and Hückel for electrolytes, charge screening is important for determining the structural and transport properties of matter as diverse as astrophysical and laboratory plasmas, nuclear matter such as quark-gluon plasmas, electrons in solids, planetary cores and charged macromolecules. For systems with negligible dynamics, screening is still mostly described using a Debye–Hückel-type approach. Here, we report the novel observation of a significant departure from the Debye–Hückel-type model in high-energy-density matter by probing laser-driven, shock-compressedmore » plastic with high-energy X-rays. We use spectrally resolved X-ray scattering in a geometry that enables direct investigation of the screening cloud, and demonstrate that the observed elastic scattering amplitude is only well described within a more general approach.« less

Nanotoxicological and teratogenic effects: A linkage between dendrimer surface charge and zebrafish developmental stages.

PubMed

Calienni, Maria Natalia; Feas, Daniela Agustina; Igartúa, Daniela Edith; Chiaramoni, Nadia Silvia; Alonso, Silvia Del Valle; Prieto, Maria Jimena

2017-12-15

This article reports novel results about nanotoxicological and teratogenic effects of the PAMAM dendrimers DG4 and DG4.5 in zebrafish (Danio rerio). Zebrafish embryos and larvae were used as a rapid, high-throughput, cost-effective whole-animal model. The objective was to provide a more comprehensive and predictive developmental toxicity screening of DG4 and DG4.5 and test the influence of their surface charge. Nanotoxicological and teratogenic effects were assessed at developmental, morphological, cardiac, neurological and hepatic level. The effect of surface charge was determined in both larvae and embryos. DG4 with positive surface charge was more toxic than DG4.5 with negative surface charge. DG4 and DG4.5 induced teratogenic effects in larvae, whereas DG4 also induced lethal effects in both zebrafish embryos and larvae. However, larvae were less sensitive than embryos to the lethal effects of DG4. The platform of assays proposed and data obtained may contribute to the characterization of hazards and differential effects of these nanoparticles. Copyright © 2017 Elsevier Inc. All rights reserved.

Compatibility of Automatic Exposure Control with New Screen Phosphors in Diagnostic Roentgenography.

NASA Astrophysics Data System (ADS)

Mulvaney, James Arthur

1982-03-01

Automatic exposure control systems are used in diagnostic roentgenography to obtain proper film density for a variety of patient examinations and roentgenographic techniques. Most automatic exposure control systems have been designed for use with par speed, calcium tungstate intensifying screens. The use of screens with faster speeds and new phosphor materials has put extreme demands on present systems. The performance of a representative automatic exposure control system is investigated to determine its ability to maintain constant film density over a wide range of x-ray tube voltages and acrylic phantom thicknesses with four different intensifying screen phosphors. The effects of x-ray energy dependence, generator switching time and stored change are investigated. The system is able to maintain film density to within plus or minus 0.2 optical density units for techniques representing adult patients. A single nonadjustable tube voltage compensation circuit is adequate for the four different screen phosphors for x-ray tube voltages above sixty peak kilovolts. For techniques representing pediatric patients at high x-ray tube voltages, excess film density occurs due to stored charge in the transformer and high-voltage cables. An anticipation circuit in the automatic exposure control circuit can be modified to correct for stored charge effects. In a separate experiment the energy dependence of three different ionization chamber detectors used in automatic exposure control systems is compared directly with the energy dependence of three different screen phosphors. The data on detector sensitivity and screen speed are combined to predict the best tube voltage compensation for each combination of screen and detector.

Effect of ionic strength on the interfacial viscoelasticity and stability of silk fibroin at the oil/water interface.

PubMed

Tang, Xiaoxiao; Qiao, Xiuying; Miller, Reinhard; Sun, Kang

2016-12-01

The amphiphilic character and surface activity endows silk fibroin with the ability to reside at fluid interfaces and effectively stabilize emulsions. However, the influence of relevant factors and their actual effect on the interfacial viscoelasticity and stability of silk fibroin at the oil/water interface has received less attention. In the present study, the effect of ionic strength on the interfacial viscoelasticity, emulsification effectiveness and stability of silk fibroin at the oil/water interface was investigated in detail. A higher ion concentration facilitates greater adsorption, stronger molecular interaction and faster structure reorganization of silk fibroin at the oil/water interface, thus causing quicker interfacial saturation adsorption, greater interfacial strength and lower interfacial structural fracture on large deformation. However, the presence of concentrated ions screens the charges in silk fibroin molecules and the zeta potential decreases as a result of electrostatic screening and ion-binding effects, which may result in emulsion droplet coalescence and a decrease in emulsion stability. The positively-charged ions significantly affect the interfacial elasticity and stability of silk fibroin layers at the oil/water interface as a result of the strong electrostatic interactions between counter-ions and the negatively-charged groups of silk fibroin. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Theory of space charge limited currents in films and nanowires with dopants

NASA Astrophysics Data System (ADS)

Zhang, Xiaoguang; Pantelides, Sokrates

2015-03-01

We show that proper description of the space charge limited currents (SCLC) in a homogeneous bulk material must account fully for the effect of the dopants and the interplay between dopants and traps. The sharp rise in the current at the trap-filled-limit (TFL) is partially mitigated by the dopant energy levels and the Frenkel effect, namely the lowering of the ionization energy by the electric field, which is screened by the free carriers. In nanowires, lack of effective screening causes the trap occupation at small biases to reach a high level comparable to the TFL in bulk. This explains the high current density in SCLCs observed in nanowires. This work is supported by the LDRD program at ORNL. Portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Resonant charge exchange for H-H+ in Debye plasmas

NASA Astrophysics Data System (ADS)

Laricchiuta, Annarita; Colonna, Gianpiero; Capitelli, Mario; Kosarim, Alexander; Smirnov, Boris M.

2017-11-01

The dynamics of resonant charge exchange in proton-hydrogen collisions embedded in plasma is investigated in the framework of the asymptotic approach, modified to account for the effect of Debye-Hückel screening in particle interactions. The cross sections exhibit a marked dependence on the Debye length in regimes of severe plasma confinement. Processes involving excited states H( n)-H+ are also discussed.

Pro-static Agents in Jet Fuels

DTIC Science & Technology

1976-08-16

1000 10,000 CHARGE DENSITY (juC/ms) Fig. 5- Effect otpolar compounds on charging tendency of silica-gel-treated n-heptane Naphthenic acid is neither a...Eastmant Naphthenic acids Practical Eastman t 30 NRL REPORT 8021 Compound Purity Supplier Pararosandine hydrochloride Not available Eastmant...silica gel to remove moisture and polar contaminants that might interfere with the compound or additive being screened. This treatment Manuscript

Electrical Deflection of Polar Liquid Streams: A Misunderstood Demonstration

NASA Astrophysics Data System (ADS)

Ziaei-Moayyed, Maryam; Goodman, Edward; Williams, Peter

2000-11-01

The electrical deflection of polar liquid streams, commonly used as a textbook illustration of the behavior of polar molecules, is shown to be due to the formation of electrically charged droplets in the polar liquid stream, induced by a nearby charged object, rather than any force exerted on molecular dipoles. Streams of water and polar organic liquids could be deflected in a uniform electric field, which could not have exerted any force on dipolar species. Water and polar organic liquid streams formed within a grounded, electrically screened region could not be deflected after exiting the screened region, demonstrating that there is no electrical force on uncharged polar liquid droplets. Induced charging was observed also in insulating polar organic liquids and is suggested to be due to ionic impurities. A weak deflection of a stream of a nonpolar liquid (tetrachloroethylene) was also observed, indicating that such impurity effects are quite general, even in nonpolar liquids.

Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS 2

DOE PAGES

Sun, Jifeng; Singh, David J.

2017-02-13

NaSbS 2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in material containing defects. We report first-principles calculations of properties that show (1) an indirect gap only slightly smaller than the direct gap, which may impede the recombination of photoexcited carriers, (2) highly anisotropic electronic and optical properties reflecting a layered crystal structure, (3) a pushed-up valence-band maximum due to repulsion from the Sb 5s states, and (4) cross-gap hybridization between the S p—derived valence bands and the Sb 5p states. This latter feature leads to enhanced Bornmore » effective charges that can provide local screening and, therefore, defect tolerance. Finally, these features are discussed in relation to the performance of the compound as a semiconductor with efficient charge collection.« less

Rate of Bubble Coalescence following Quasi-Static Approach: Screening and Neutralization of the Electric Double Layer

PubMed Central

Katsir, Yael; Marmur, Abraham

2014-01-01

Air-bubble coalescence in aqueous electrolytic solutions, following quasi-static approach, was studied in order to understand its slow rate in purified water and high rate in electrolytic solutions. The former is found to be due to surface charges, originating from the speciation of dissolved CO2, which sustain the electric double layer repulsion. Rapid coalescence in electrolytic solutions is shown to occur via two different mechanisms: (1) neutralization of the carbonaceous, charged species by acids; or (2) screening of the repulsive charge effects by salts and bases. The results do not indicate any ion specificity. They can be explained within the DLVO theory for the van der Waals and electric double layer interactions between particles, in contrast to observations of coalescence following dynamic approach. The present conclusions should serve as a reference point to understanding the dynamic behavior. PMID:24589528

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.

PubMed

Argueta, Edwin; Shaji, Jeena; Gopalan, Arun; Liao, Peilin; Snurr, Randall Q; Gómez-Gualdrón, Diego A

2018-01-09

Metal-organic frameworks (MOFs) are porous crystalline materials with attractive properties for gas separation and storage. Their remarkable tunability makes it possible to create millions of MOF variations but creates the need for fast material screening to identify promising structures. Computational high-throughput screening (HTS) is a possible solution, but its usefulness is tied to accurate predictions of MOF adsorption properties. Accurate adsorption simulations often require an accurate description of electrostatic interactions, which depend on the electronic charges of the MOF atoms. HTS-compatible methods to assign charges to MOF atoms need to accurately reproduce electrostatic potentials (ESPs) and be computationally affordable, but current methods present an unsatisfactory trade-off between computational cost and accuracy. We illustrate a method to assign charges to MOF atoms based on ab initio calculations on MOF molecular building blocks. A library of building blocks with built-in charges is thus created and used by an automated MOF construction code to create hundreds of MOFs with charges "inherited" from the constituent building blocks. The molecular building block-based (MBBB) charges are similar to REPEAT charges-which are charges that reproduce ESPs obtained from ab initio calculations on crystallographic unit cells of nanoporous crystals-and thus similar predictions of adsorption loadings, heats of adsorption, and Henry's constants are obtained with either method. The presented results indicate that the MBBB method to assign charges to MOF atoms is suitable for use in computational high-throughput screening of MOFs for applications that involve adsorption of molecules such as carbon dioxide.

Polyelectrolyte adsorption onto like-charged surfaces mediated by trivalent counterions: A Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Luque-Caballero, Germán; Martín-Molina, Alberto; Quesada-Pérez, Manuel

2014-05-01

Both experiments and theory have evidenced that multivalent cations can mediate the interaction between negatively charged polyelectrolytes and like-charged objects, such as anionic lipoplexes (DNA-cation-anionic liposome complexes). In this paper, we use Monte Carlo simulations to study the electrostatic interaction responsible for the trivalent-counterion-mediated adsorption of polyelectrolytes onto a like-charged planar surface. The evaluation of the Helmholtz free energy allows us to characterize both the magnitude and the range of the interaction as a function of the polyelectrolyte charge, surface charge density, [3:1] electrolyte concentration, and cation size. Both polyelectrolyte and surface charge favor the adsorption. It should be stressed, however, that the adsorption will be negligible if the surface charge density does not exceed a threshold value. The effect of the [3:1] electrolyte concentration has also been analyzed. In certain range of concentrations, the counterion-mediated attraction seems to be independent of this parameter, whereas very high concentrations of salt weaken the adsorption. If the trivalent cation diameter is doubled the adsorption moderates due to the excluded volume effects. The analysis of the integrated charge density and ionic distributions suggests that a delicate balance between charge inversion and screening effects governs the polyelectrolyte adsorption onto like-charged surfaces mediated by trivalent cations.

Chameleon vector bosons

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

Nelson, Ann E.; Instituto de Fisica Teorica UAM/CSIC, Facultad de Ciencias, C-XVI Universidad Autonoma de Madrid Cantoblanco, Madrid 28049; Walsh, Jonathan

2008-05-01

We show that for a force mediated by a vector particle coupled to a conserved U(1) charge, the apparent range and strength can depend on the size and density of the source, and the proximity to other sources. This chameleon effect is due to screening from a light charged scalar. Such screening can weaken astrophysical constraints on new gauge bosons. As an example we consider the constraints on chameleonic gauged B-L. We show that although Casimir measurements greatly constrain any B-L force much stronger than gravity with range longer than 0.1 {mu}m, there remains an experimental window for a long-rangemore » chameleonic B-L force. Such a force could be much stronger than gravity, and long or infinite range in vacuum, but have an effective range near the surface of the earth which is less than a micron.« less

Electron capture and excitation processes in H+-H collisions in dense quantum plasmas

NASA Astrophysics Data System (ADS)

Jakimovski, D.; Markovska, N.; Janev, R. K.

2016-10-01

Electron capture and excitation processes in proton-hydrogen atom collisions taking place in dense quantum plasmas are studied by employing the two-centre atomic orbital close-coupling (TC-AOCC) method. The Debye-Hückel cosine (DHC) potential is used to describe the plasma screening effects on the Coulomb interaction between charged particles. The properties of a hydrogen atom with DHC potential are investigated as a function of the screening strength of the potential. It is found that the decrease in binding energy of nl levels with increasing screening strength is considerably faster than in the case of the Debye-Hückel (DH) screening potential, appropriate for description of charged particle interactions in weakly coupled classical plasmas. This results in a reduction in the number of bound states in the DHC potential with respect to that in the DH potential for the same plasma screening strength, and is reflected in the dynamics of excitation and electron capture processes for the two screened potentials. The TC-AOCC cross sections for total and state-selective electron capture and excitation cross sections with the DHC potential are calculated for a number of representative screening strengths in the 1-300 keV energy range and compared with those for the DH and pure Coulomb potential. The total capture cross sections for a selected number of screening strengths are compared with the available results from classical trajectory Monte Carlo calculations.

Equilibrium charge fluctuations of a charge detector and its effect on a nearby quantum dot

NASA Astrophysics Data System (ADS)

Ruiz-Tijerina, David; Vernek, Edson; Ulloa, Sergio

2014-03-01

We study the Kondo state of a spin-1/2 quantum dot (QD), in close proximity to a quantum point contact (QPC) charge detector near the conductance regime of the 0.7 anomaly. The electrostatic coupling between the QD and QPC introduces a remote gate on the QD level, which varies with the QPC gate voltage. Furthermore, models for the 0.7 anomaly [Y. Meir et al., PRL 89,196802(2002)] suggest that the QPC lodges a Kondo-screened level with charge-correlated hybridization, which may be also affected by capacitive coupling to the QD, giving rise to a competition between the two Kondo ground states. We model the QD-QPC system as two capacitively-coupled Kondo impurities, and explore the zero-bias transport of both the QD and the QPC for different local gate voltages and coupling strengths, using the numerical renormalization group and variational methods. We find that the capacitive coupling produces a remote gating effect, non-monotonic in the gate voltages, which reduces the gate voltage window for Kondo screening in either impurity, and which can also drive a quantum phase transition out of the Kondo regime. Our study is carried out for intermediate coupling strengths, and as such is highly relevant to experiments; particularly, to recent studies of decoherence effects on QDs. Supported by MWN/CIAM and NSF PIRE.

Orbitals for classical arbitrary anisotropic colloidal potentials

NASA Astrophysics Data System (ADS)

Girard, Martin; Nguyen, Trung Dac; de la Cruz, Monica Olvera

2017-11-01

Coarse-grained potentials are ubiquitous in mesoscale simulations. While various methods to compute effective interactions for spherically symmetric particles exist, anisotropic interactions are seldom used, due to their complexity. Here we describe a general formulation, based on a spatial decomposition of the density fields around the particles, akin to atomic orbitals. We show that anisotropic potentials can be efficiently computed in numerical simulations using Fourier-based methods. We validate the field formulation and characterize its computational efficiency with a system of colloids that have Gaussian surface charge distributions. We also investigate the phase behavior of charged Janus colloids immersed in screened media, with screening lengths comparable to the colloid size. The system shows rich behaviors, exhibiting vapor, liquid, gel, and crystalline morphologies, depending on temperature and screening length. The crystalline phase only appears for symmetric Janus particles. For very short screening lengths, the system undergoes a direct transition from a vapor to a crystal on cooling; while, for longer screening lengths, a vapor-liquid-crystal transition is observed. The proposed formulation can be extended to model force fields that are time or orientation dependent, such as those in systems of polymer-grafted particles and magnetic colloids.

Cost-effectiveness analysis and HIV screening: the emergency medicine perspective.

PubMed

Hsu, Heather; Walensky, Rochelle P

2011-07-01

Cost-effectiveness analysis is a useful tool for decisionmakers charged with prioritizing of the myriad medical interventions in the emergency department (ED). This analytic approach may be especially helpful for ranking programs that are competing for scarce resources while attempting to maximize net health benefits. In this article, we review the health economics literature on HIV screening in EDs and introduce the methods of cost-effectiveness analysis for medical interventions. We specifically describe the incremental cost-effectiveness ratio--its calculation, the derivation of ratio components, and the interpretation of these ratios. Copyright © 2011. Published by Mosby, Inc.

Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

NASA Astrophysics Data System (ADS)

Wan, Li; Xu, Shixin; Liao, Maijia; Liu, Chun; Sheng, Ping

2014-01-01

In this work, we treat the Poisson-Nernst-Planck (PNP) equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB) equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the "charge regulation" behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO) effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied electric field, a pulse of fluid flow is followed by relaxation to a new ion distribution, owing to the diffusive counter current. We have numerically evaluated the Onsager coefficients associated with the EO effect, L21, and its reverse streaming potential effect, L12, and show that L12=L21 in accordance with the Onsager relation. We conclude by noting some of the challenges ahead.

Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design

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

Radin, Maxwell D.; Ogitsu, Tadashi; Biener, Juergen

Understanding the impact of interfacial electric fields on electronic structure is crucial to improving the performance of materials in applications based on charged interfaces. Supercapacitors store energy directly in the strong interfacial field between a solid electrode and a liquid electrolyte; however, the complex interplay between the two is often poorly understood, particularly for emerging low-dimensional electrode materials that possess unconventional electronic structure. Typical descriptions tend to neglect the specific electrode-electrolyte interaction, approximating the intrinsic “quantum capacitance” of the electrode in terms of a fixed electronic density of states. Instead, we introduce a more accurate first-principles approach for directly simulatingmore » charge storage in model capacitors using the effective screening medium method, which implicitly accounts for the presence of the interfacial electric field. Applying this approach to graphene supercapacitor electrodes, we find that results differ significantly from the predictions of fixed-band models, leading to improved consistency with experimentally reported capacitive behavior. The differences are traced to two key factors: the inhomogeneous distribution of stored charge due to poor electronic screening and interfacial contributions from the specific interaction with the electrolyte. Lastly, our results are used to revise the conventional definition of quantum capacitance and to provide general strategies for improving electrochemical charge storage, particularly in graphene and similar low-dimensional materials.« less

Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design

DOE PAGES

Radin, Maxwell D.; Ogitsu, Tadashi; Biener, Juergen; ...

2015-03-11

Understanding the impact of interfacial electric fields on electronic structure is crucial to improving the performance of materials in applications based on charged interfaces. Supercapacitors store energy directly in the strong interfacial field between a solid electrode and a liquid electrolyte; however, the complex interplay between the two is often poorly understood, particularly for emerging low-dimensional electrode materials that possess unconventional electronic structure. Typical descriptions tend to neglect the specific electrode-electrolyte interaction, approximating the intrinsic “quantum capacitance” of the electrode in terms of a fixed electronic density of states. Instead, we introduce a more accurate first-principles approach for directly simulatingmore » charge storage in model capacitors using the effective screening medium method, which implicitly accounts for the presence of the interfacial electric field. Applying this approach to graphene supercapacitor electrodes, we find that results differ significantly from the predictions of fixed-band models, leading to improved consistency with experimentally reported capacitive behavior. The differences are traced to two key factors: the inhomogeneous distribution of stored charge due to poor electronic screening and interfacial contributions from the specific interaction with the electrolyte. Lastly, our results are used to revise the conventional definition of quantum capacitance and to provide general strategies for improving electrochemical charge storage, particularly in graphene and similar low-dimensional materials.« less

Selective determination of dopamine using quantum-sized gold nanoparticles protected with charge selective ligands

NASA Astrophysics Data System (ADS)

Kwak, Kyuju; Kumar, S. Senthil; Lee, Dongil

2012-06-01

We report here the selective determination of dopamine (DA) using quantum-sized gold nanoparticles coated with charge selective ligands. Glutathione protected gold nanoparticles (GS-Au25) were synthesized and immobilized into a sol-gel matrix via thiol linkers. The GS-Au25 modified sol-gel electrode was found to show excellent electrocatalytic activity towards the oxidation of DA but no activity towards the oxidation of ascorbic acid. The role of electrostatic charge in the selective electrocatalytic activity of GS-Au25 was verified by voltammetry of redox markers carrying opposite charges. The pH dependent sensitivity for the determination of DA further confirmed the charge screening effect of GS-Au25. Mechanistic investigation revealed that the selectivity is attained by the selective formation of an electrostatic complex between the negatively charged GS-Au25 and DA cation. The GS-Au25 modified sol-gel electrode also showed excellent selectivity for DA in the presence of an interferent, ascorbic acid.We report here the selective determination of dopamine (DA) using quantum-sized gold nanoparticles coated with charge selective ligands. Glutathione protected gold nanoparticles (GS-Au25) were synthesized and immobilized into a sol-gel matrix via thiol linkers. The GS-Au25 modified sol-gel electrode was found to show excellent electrocatalytic activity towards the oxidation of DA but no activity towards the oxidation of ascorbic acid. The role of electrostatic charge in the selective electrocatalytic activity of GS-Au25 was verified by voltammetry of redox markers carrying opposite charges. The pH dependent sensitivity for the determination of DA further confirmed the charge screening effect of GS-Au25. Mechanistic investigation revealed that the selectivity is attained by the selective formation of an electrostatic complex between the negatively charged GS-Au25 and DA cation. The GS-Au25 modified sol-gel electrode also showed excellent selectivity for DA in the presence of an interferent, ascorbic acid. Electronic supplementary information (ESI) available: TEM image of GS-Au25, SWV of GS-Au25 in solution, effect of scan rate on the CV of GS-Au25ME, CVs of DA and AA at the bare GCE and CVs of GS-Au25ME at different pHs. See DOI: 10.1039/c2nr30481c

Capacitive charge storage at an electrified interface investigated via direct first-principles simulations

NASA Astrophysics Data System (ADS)

Radin, Maxwell D.; Ogitsu, Tadashi; Biener, Juergen; Otani, Minoru; Wood, Brandon C.

2015-03-01

Understanding the impact of interfacial electric fields on electronic structure is crucial to improving the performance of materials in applications based on charged interfaces. Supercapacitors store energy directly in the strong interfacial field between a solid electrode and a liquid electrolyte; however, the complex interplay between the two is often poorly understood, particularly for emerging low-dimensional electrode materials that possess unconventional electronic structure. Typical descriptions tend to neglect the specific electrode-electrolyte interaction, approximating the intrinsic "quantum capacitance" of the electrode in terms of a fixed electronic density of states. Instead, we introduce a more accurate first-principles approach for directly simulating charge storage in model capacitors using the effective screening medium method, which implicitly accounts for the presence of the interfacial electric field. Applying this approach to graphene supercapacitor electrodes, we find that results differ significantly from the predictions of fixed-band models, leading to improved consistency with experimentally reported capacitive behavior. The differences are traced to two key factors: the inhomogeneous distribution of stored charge due to poor electronic screening and interfacial contributions from the specific interaction with the electrolyte. Our results are used to revise the conventional definition of quantum capacitance and to provide general strategies for improving electrochemical charge storage, particularly in graphene and similar low-dimensional materials.

Initial Observations of Micropulse Elongation of Electron Beams in a SCRF Accelerator

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

Lumpkin, A. H.; Thurman-Keup, R.; Edstrom Jr., D.

2016-10-09

Commissioning at the SCRF accelerator at the Fermilab Accelerator Science and Technology (FAST) Facility has included the implementation of a versatile bunch-length monitor located after the 4-dipole chicane bunch compressor for electron beam energies of 20-50 MeV and integrated charges in excess of 10 nC. The team has initially used a Hamamatsu C5680 synchroscan streak camera to assess the effects of space charge on the electron beam bunch lengths. An Al-coated Si screen was used to generate optical transition radiation (OTR) resulting from the beam’s interaction with the screen. The chicane bypass beamline allowed the measurements of the bunch lengthmore » without the compression stage at the downstream beamline location using OTR and the streak camera. We have observed electron beam bunch lengths from 5 to 16 ps (sigma) for micropulse charges of 60 pC to 800 pC, respectively. We also report a compressed sub-ps micropulse case.« less

Interaction force in a vertical dust chain inside a glass box.

PubMed

Kong, Jie; Qiao, Ke; Matthews, Lorin S; Hyde, Truell W

2014-07-01

Small number dust particle clusters can be used as probes for plasma diagnostics. The number of dust particles as well as cluster size and shape can be easily controlled employing a glass box placed within a Gaseous Electronics Conference (GEC) rf reference chamber to provide confinement of the dust. The plasma parameters inside this box and within the larger plasma chamber have not yet been adequately defined. Adjusting the rf power alters the plasma conditions causing structural changes of the cluster. This effect can be used to probe the relationship between the rf power and other plasma parameters. This experiment employs the sloshing and breathing modes of small cluster oscillations to examine the relationship between system rf power and the particle charge and plasma screening length inside the glass box. The experimental results provided indicate that both the screening length and dust charge decrease as rf power inside the box increases. The decrease in dust charge as power increases may indicate that ion trapping plays a significant role in the sheath.

Electrical structure in two thunderstorm anvil clouds

NASA Technical Reports Server (NTRS)

Marshall, Thomas C.; Rust, W. David; Winn, William P.; Gilbert, Kenneth E.

1989-01-01

Electrical structures in two thunderstorm anvil clouds (or 'anvils'), one in New Mexico, the other in Oklahoma, were investigated, using measurements of electric field by balloon-carried instruments and a one-dimensional model to calculate the time and spatial variations of electrical parameters in the clear air below the anvil. The electric field soundings through the two thunderstorm anvils showed similar charge structures; namely, negatively charged screening layers on the top and the bottom surfaces, a layer of positive charge in the interior, and one or two layers of zero charge. It is suggested that the positive charge originated in the main positive charge region normally found at high altitudes in the core of thunderclouds, and the negatively charged layers probably formed as screening layers, resulting from the discontinuity in the electrical conductivity at the cloud boundaries.

Modeling of polymer brush grafted nanoparticles for algal harvesting

NASA Astrophysics Data System (ADS)

Goins, Jason

Microalgae derived biofuel shows great potential as a replacement to petroleum based fuels. However, industrial scale and economical production of fuel from microalgae suffer from an expensive dewatering step brought on by the organism's specific cell properties. A retrievable, paramagnetic nanoparticle polyelectrolyte brush (NPPB) has been designed as a flocculation agent to provide a low cost method in collecting algal biomass in biofuel production. In conjunction with experiment, subsequent theoretical investigations have been conducted in order to understand experimental observations and inform future design. A strategy has been implemented to provide informative descriptions for the relationship between flocculation agent parameters and dewatering efficiency. We studied the effect altering the degree of polymerization and monomer charge fraction had on the harvesting efficiency by considering flocculation as the criteria for harvesting. As the number of charges on the polymer backbone of the NPPB is increased, less NPPB concentrations are required to achieve equal harvesting efficiencies. This is a result of needing less NPPB to completely screen the effective charge on the algae surface. However, the Debye length limits the amount of charge on the algae surface one NPPB can screen. Using the free energy calculations for the complete set of pair interactions between the NPPB and the algae, we determined how many adsorbed NPPB were required in order for the force between coated algae to become attractive at some algae surface separation. This corresponded to the NPPB bridging two algae surfaces. NPPB with higher monomer charge fractions and degree of polymerizations led to a stronger bridging bond and larger bridging gap that could outweigh the algae pair repulsion. Optimized structures maximize these effects.

Improved continuum lowering calculations in screened hydrogenic model with l-splitting for high energy density systems

NASA Astrophysics Data System (ADS)

Ali, Amjad; Shabbir Naz, G.; Saleem Shahzad, M.; Kouser, R.; Aman-ur-Rehman; Nasim, M. H.

2018-03-01

The energy states of the bound electrons in high energy density systems (HEDS) are significantly affected due to the electric field of the neighboring ions. Due to this effect bound electrons require less energy to get themselves free and move into the continuum. This phenomenon of reduction in potential is termed as ionization potential depression (IPD) or the continuum lowering (CL). The foremost parameter to depict this change is the average charge state, therefore accurate modeling for CL is imperative in modeling atomic data for computation of radiative and thermodynamic properties of HEDS. In this paper, we present an improved model of CL in the screened hydrogenic model with l-splitting (SHML) proposed by G. Faussurier and C. Blancard, P. Renaudin [High Energy Density Physics 4 (2008) 114] and its effect on average charge state. We propose the level charge dependent calculation of CL potential energy and inclusion of exchange and correlation energy in SHML. By doing this, we made our model more relevant to HEDS and free from CL empirical parameter to the plasma environment. We have implemented both original and modified model of SHML in our code named OPASH and benchmark our results with experiments and other state-of-the-art simulation codes. We compared our results of average charge state for Carbon, Beryllium, Aluminum, Iron and Germanium against published literature and found a very reasonable agreement between them.

Thunderstorm Charge Structures Producing Negative Gigantic Jets

NASA Astrophysics Data System (ADS)

Boggs, L.; Liu, N.; Riousset, J. A.; Shi, F.; Rassoul, H.

2016-12-01

Here we present observational and modeling results that provide insight into thunderstorm charge structures that produce gigantic jet discharges. The observational results include data from four different thunderstorms producing 9 negative gigantic jets from 2010 to 2014. We used radar, very high frequency (VHF) and low frequency (LF) lightning data to analyze the storm characteristics, charge structures, and lightning activity when the gigantic jets emerged from the parent thunderstorms. A detailed investigation of the evolution of one of the charge structures by analyzing the VHF data is also presented. The newly found charge structure obtained from the observations was analyzed with fractal modeling and compared with previous fractal modeling studies [Krehbiel et al., Nat. Geosci., 1, 233-237, 2008; Riousset et al., JGR, 115, A00E10, 2010] of gigantic jet discharges. Our work finds that for normal polarity thunderstorms, gigantic jet charge structures feature a narrow upper positive charge region over a wide middle negative charge region. There also likely exists a `ring' of negative screening charge located around the perimeter of the upper positive charge. This is different from previously thought charge structures of the storms producing gigantic jets, which had a very wide upper positive charge region over a wide middle negative charge region, with a very small negative screening layer covering the cloud top. The newly found charge structure results in leader discharge trees in the fractal simulations that closely match the parent flashes of gigantic jets inside and outside the thundercloud. The previously used charge structures, while vital to the understanding of gigantic jet initiation and the role of charge imbalances inside the cloud, do not produce leader discharge trees that agree with observed gigantic jet discharges.Finally, the newly discovered gigantic jet charge structures are formed near the end of a convective pulse [Meyer et al., JGR, 118, 2013; Lazarus et al., JGR, 120, 8469-8490, 2015] that pushes the negative screening charge radially outward and causes mixing around the updraft.

Chemical and genetic wrappers for improved phage and RNA display.

PubMed

Lamboy, Jorge A; Tam, Phillip Y; Lee, Lucie S; Jackson, Pilgrim J; Avrantinis, Sara K; Lee, Hye J; Corn, Robert M; Weiss, Gregory A

2008-11-24

An Achilles heel inherent to all molecular display formats, background binding between target and display system introduces false positives into screens and selections. For example, the negatively charged surfaces of phage, mRNA, and ribosome display systems bind with unacceptably high nonspecificity to positively charged target molecules, which represent an estimated 35% of proteins in the human proteome. Here we report the first systematic attempt to understand why a broad class of molecular display selections fail, and then solve the underlying problem for both phage and RNA display. Firstly, a genetic strategy was used to introduce a short, charge-neutralizing peptide into the solvent-exposed, negatively charged phage coat. The modified phage (KO7(+)) reduced or eliminated nonspecific binding to the problematic high-pI proteins. In the second, chemical approach, nonspecific interactions were blocked by oligolysine wrappers in the cases of phage and total RNA. For phage display applications, the peptides Lys(n) (where n=16 to 24) emerged as optimal for wrapping the phage. Lys(8), however, provided effective wrappers for RNA binding in assays against the RNA binding protein HIV-1 Vif. The oligolysine peptides blocked nonspecific binding to allow successful selections, screens, and assays with five previously unworkable protein targets.

Thermodynamics of Polaronic States in Artificial Spin Ice

NASA Astrophysics Data System (ADS)

Farhan, Alan

Artificial spin ices represent a class of systems consisting of lithographically patterned nanomagnets arranged in two-dimensional geometries. They were initially introduced as a two-dimensional analogue to geometrically frustrated pyrochlore spin ice, and the most recent introduction of artificial spin ice systems with thermally activated moment fluctuations not only delivered the possibility to directly investigate geometrical frustration and emergent phenomena with real space imaging, but also paved the way to design and investigate new two-dimensional magnetic metamaterials, where material properties can be directly manipulated giving rise to properties that do not exist in nature. Here, taking advantage of cryogenic photoemission electron microscopy, and using the concept of emergent magnetic charges, we are able to directly visualize the creation and annihilation of screened emergent magnetic monopole defects in artificial spin ice. We observe that these polaronic states arise as intermediate states, separating an energetically excited out-of-equilibrium state and low-energy equilibrium configurations. They appear as a result of a local screening effect between emergent magnetic charge defects and their neighboring magnetic charges, thus forming a transient minimum, before the system approaches a global minimum with the least amount of emergent magnetic charge defects. This project is funded by the Swiss National Science Foundation.

Charge collection kinetics on ferroelectric polymer surface using charge gradient microscopy

DOE PAGES

Choi, Yoon-Young; Tong, Sheng; Ducharme, Stephen P.; ...

2016-05-03

Here, a charge gradient microscopy (CGM) probe was used to collect surface screening charges on poly(vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] thin films. These charges are naturally formed on unscreened ferroelectric domains in ambient condition. The CGM data were used to map the local electric current originating from the collected surface charges on the poled ferroelectric domains in the P(VDF-TrFE) thin films. Both the direction and amount of the collected current were controlled by changing the polarity and area of the poled domains. The endurance of charge collection by rubbing the CGM tip on the polymer film was limited to 20 scan cycles,more » after which the current reduced to almost zero. This degradation was attributed to the increase of the chemical bonding strength between the external screening charges and the polarization charges. Once this degradation mechanism is mitigated, the CGM technique can be applied to efficient energy harvesting devices using polymer ferroelectrics.« less

Effective screening length of isotropic liquid samples submitted to an applied voltage.

PubMed

Zola, R S; Evangelista, L R; Barbero, G

2006-05-25

A cell of isotropic liquid in the shape of a slab of thickness d and containing ionic impurities is considered. It is shown that the screening effect produced by the ionic charges on the external field is characterized by an effective surface length, lambda(S)(U), depending on the applied voltage U. The analysis indicates that lambda(S)(U)) < lambda(D) when the applied voltage is very large, and lambda(S)(U) --> lambda(D) for very small values of the applied voltage, where lambda(D) is the Debye screening length. The presence of the ions is responsible also for a counterpotential, v, that for small U is such to cancel the effective electric field in the sample, whereas in the opposite limit it is inversely proportional to the applied difference of potential.

Finite-size effects in simulations of electrolyte solutions under periodic boundary conditions

NASA Astrophysics Data System (ADS)

Thompson, Jeffrey; Sanchez, Isaac

The equilibrium properties of charged systems with periodic boundary conditions may exhibit pronounced system-size dependence due to the long range of the Coulomb force. As shown by others, the leading-order finite-size correction to the Coulomb energy of a charged fluid confined to a periodic box of volume V may be derived from sum rules satisfied by the charge-charge correlations in the thermodynamic limit V -> ∞ . In classical systems, the relevant sum rule is the Stillinger-Lovett second-moment (or perfect screening) condition. This constraint implies that for large V, periodicity induces a negative bias of -kB T(2 V) - 1 in the total Coulomb energy density of a homogeneous classical charged fluid of given density and temperature. We present a careful study of the impact of such finite-size effects on the calculation of solute chemical potentials from explicit-solvent molecular simulations of aqueous electrolyte solutions. National Science Foundation Graduate Research Fellowship Program, Grant No. DGE-1610403.

Toward the description of electrostatic interactions between globular proteins: potential of mean force in the primitive model.

PubMed

Dahirel, Vincent; Jardat, Marie; Dufrêche, Jean-François; Turq, Pierre

2007-09-07

Monte Carlo simulations are used to calculate the exact potential of mean force between charged globular proteins in aqueous solution. The aim of the present paper is to study the influence of the ions of the added salt on the effective interaction between these nanoparticles. The charges of the model proteins, either identical or opposite, are either central or distributed on a discrete pattern. Contrarily to Poisson-Boltzmann predictions, attractive, and repulsive direct forces between proteins are not screened similarly. Moreover, it has been shown that the relative orientations of the charge patterns strongly influence salt-mediated interactions. More precisely, for short distances between the proteins, ions enhance the difference of the effective forces between (i) like-charged and oppositely charged proteins, (ii) attractive and repulsive relative orientations of the proteins, which may affect the selectivity of protein/protein recognition. Finally, such results observed with the simplest models are applied to a more elaborate one to demonstrate their generality.

Effect of the size of charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma

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

Filippov, A. V., E-mail: fav@triniti.ru; Derbenev, I. N.

The effect of the size of two charged spherical macroparticles on their electrostatic interaction in an equilibrium plasma is analyzed within the linearized Poisson–Botzmann model. It is established that, under the interaction of two charged dielectric macroparticles in an equilibrium plasma, the forces acting on each particle turn out to be generally unequal. The forces become equal only in the case of conducting macroparticles or in the case of dielectric macroparticles of the same size and charge. They also turn out to be equal when the surface potentials of the macroparticles remain constant under the variation of interparticle distances. Formulasmore » are proposed that allow one to calculate the interaction force with a high degree of accuracy under the condition that the radii of macroparticles are much less than the screening length, which is usually satisfied in experiments with dusty plasmas.« less

Enhanced Born Charge and Proximity to Ferroelectricity in Thallium Halides

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

Du, Mao-Hua; Singh, David J

2010-01-01

Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tl-p and halogen-p states. The large Born charges cause giant splitting between longitudinal and transverse optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show spontaneous lattice polarization upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can bemore » very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.« less

Enhanced Born charge and proximity to ferroelectricity in thallium halides

NASA Astrophysics Data System (ADS)

Du, Mao-Hua; Singh, David J.

2010-04-01

Electronic-structure and lattice-dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tlp and halogen- p states. The large Born charges cause giant splitting between longitudinal and transverse-optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show that cubic TlBr develops ferroelectric instabilities upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can be very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.

Simulation and Design Methods for Free-electron Laser Systems

DTIC Science & Technology

2009-12-01

the transverse Laplacian symbol ( 2 ) denotes differentiation only in the x and y coordinates. In this new parabolic form of the wave equation... compounded over a longer time and has a greater effect. In an oscillator, each pass an optical pulse makes through the resonator is a new interaction with...phosphor screen in the beam’s path and observing the spot(s) illuminated upon it. The phosphor screen can also serve as a charge collector , with

Glass transition of charged particles in two-dimensional confinement.

PubMed

Yazdi, Anoosheh; Heinen, Marco; Ivlev, Alexei; Löwen, Hartmut; Sperl, Matthias

2015-05-01

The glass transition of mesoscopic charged particles in two-dimensional confinement is studied by mode-coupling theory. We consider two types of effective interactions between the particles, corresponding to two different models for the distribution of surrounding ions that are integrated out in coarse-grained descriptions. In the first model, a planar monolayer of charged particles is immersed in an unbounded isotropic bath of ions, giving rise to an isotropically screened Debye-Hückel (Yukawa)-type effective interaction. The second, experimentally more relevant system is a monolayer of negatively charged particles that levitate atop a flat horizontal electrode, as frequently encountered in laboratory experiments with complex (dusty) plasmas. A steady plasma current toward the electrode gives rise to an anisotropic effective interaction potential between the particles, with an algebraically long-ranged in-plane decay. In a comprehensive parameter scan that covers the typical range of experimentally accessible plasma conditions, we calculate and compare the mode-coupling predictions for the glass transition in both kinds of systems.

Tunable Mobility in Double-Gated MoTe2 Field-Effect Transistor: Effect of Coulomb Screening and Trap Sites.

PubMed

Ji, Hyunjin; Joo, Min-Kyu; Yi, Hojoon; Choi, Homin; Gul, Hamza Zad; Ghimire, Mohan Kumar; Lim, Seong Chu

2017-08-30

There is a general consensus that the carrier mobility in a field-effect transistor (FET) made of semiconducting transition-metal dichalcogenides (s-TMDs) is severely degraded by the trapping/detrapping and Coulomb scattering of carriers by ionic charges in the gate oxides. Using a double-gated (DG) MoTe 2 FET, we modulated and enhanced the carrier mobility by adjusting the top- and bottom-gate biases. The relevant mechanism for mobility tuning in this device was explored using static DC and low-frequency (LF) noise characterizations. In the investigations, LF-noise analysis revealed that for a strong back-gate bias the Coulomb scattering of carriers by ionized traps in the gate dielectrics is strongly screened by accumulation charges. This significantly reduces the electrostatic scattering of channel carriers by the interface trap sites, resulting in increased mobility. The reduction of the number of effective trap sites also depends on the gate bias, implying that owing to the gate bias, the carriers are shifted inside the channel. Thus, the number of active trap sites decreases as the carriers are repelled from the interface by the gate bias. The gate-controlled Coulomb-scattering parameter and the trap-site density provide new handles for improving the carrier mobility in TMDs, in a fundamentally different way from dielectric screening observed in previous studies.

Diffusive charge transport in graphene on SiO 2

NASA Astrophysics Data System (ADS)

Chen, J.-H.; Jang, C.; Ishigami, M.; Xiao, S.; Cullen, W. G.; Williams, E. D.; Fuhrer, M. S.

2009-07-01

We review our recent work on the physical mechanisms limiting the mobility of graphene on SiO 2. We have used intentional addition of charged scattering impurities and systematic variation of the dielectric environment to differentiate the effects of charged impurities and short-range scatterers. The results show that charged impurities indeed lead to a conductivity linear in density ( σ(n)∝n) in graphene, with a scattering magnitude that agrees quantitatively with theoretical estimates; increased dielectric screening reduces the scattering from charged impurities, but increases the scattering from short-range scatterers. We evaluate the effects of the corrugations (ripples) of graphene on SiO 2 on transport by measuring the height-height correlation function. The results show that the corrugations cannot mimic long-range (charged impurity) scattering effects, and have too small an amplitude-to-wavelength ratio to significantly affect the observed mobility via short-range scattering. Temperature-dependent measurements show that longitudinal acoustic phonons in graphene produce a resistivity that is linear in temperature and independent of carrier density; at higher temperatures, polar optical phonons of the SiO 2 substrate give rise to an activated, carrier density-dependent resistivity. Together the results paint a complete picture of charge carrier transport in graphene on SiO 2 in the diffusive regime.

Tuning the effective fine structure constant in graphene: opposing effects of dielectric screening on short- and long-range potential scattering.

PubMed

Jang, C; Adam, S; Chen, J-H; Williams, E D; Das Sarma, S; Fuhrer, M S

2008-10-03

We reduce the dimensionless interaction strength alpha in graphene by adding a water overlayer in ultrahigh vacuum, thereby increasing dielectric screening. The mobility limited by long-range impurity scattering is increased over 30%, due to the background dielectric constant enhancement leading to a reduced interaction of electrons with charged impurities. However, the carrier-density-independent conductivity due to short-range impurities is decreased by almost 40%, due to reduced screening of the impurity potential by conduction electrons. The minimum conductivity is nearly unchanged, due to canceling contributions from the electron-hole puddle density and long-range impurity mobility. Experimental data are compared with theoretical predictions with excellent agreement.

Like-charge attraction in a one-dimensional setting: the importance of being odd

NASA Astrophysics Data System (ADS)

Trizac, Emmanuel; Téllez, Gabriel

2018-03-01

From cement cohesion to DNA condensation, a proper statistical physics treatment of systems with long-range forces is important for a number of applications in physics, chemistry, and biology. We compute here the effective force between fixed charged macromolecules, screened by oppositely charged mobile ions (counterions). We treat the problem in a one-dimensional configuration that allows for interesting discussion and derivation of exact results, remaining at a level of mathematical difficulty compatible with an undergraduate course. Emphasis is put on the counterintuitive but fundamental phenomenon of like-charge attraction, which our treatment brings for the first time to the level of undergraduate teaching. The parity of the number of counterions is shown to play a prominent role, which sheds light on the binding mechanism at work when like-charge macromolecules do attract.

Large divalent cations and electrostatic potentials adjacent to membranes. Experimental results with hexamethonium.

PubMed Central

Alvarez, O; Brodwick, M; Latorre, R; McLaughlin, A; McLaughlin, S; Szabo, G

1983-01-01

A simple extension of the Gouy-Chapman theory predicts that the ability of a divalent cation to screen charges at a membrane-solution interface decreases significantly if the distance between the charges on the cation is comparable with the Debye length. We tested this prediction by investigating the effect of hexamethonium on the electrostatic potential adjacent to negatively charged phospholipid bilayer membranes. The distance between the two charges of an extended hexamethonium molecule is approximately 1 nm, which is the Debye length in the 0.1 M monovalent salt solutions used in these experiments. Six different experimental approaches were utilized. We measured the electrophoretic mobility of multilamellar vesicles to determine the zeta potential, the line width of the 31P nuclear magnetic resonance (NMR) signal from sonicated vesicles to calculate the change in potential at the phosphodiester moiety of the lipid, and the conductance of planar bilayer membranes exposed to either carriers (nonactin) or pore formers (gramicidin) to estimate the change in potential within the membrane. We also measured directly the effect of hexamethonium on the potential above a monolayer formed from negative lipids, and attempted to calculate the change in the surface potential of a bilayer membrane from capacitance measurements. With the exception of the capacitance calculations, each of the techniques gave comparable results: hexamethonium exerts a smaller effect on the potential than that predicted by the classic screening theory. The results are consistent with the predictions of the extended Gouy-Chapman theory and are relevant to the interpretation of physiological and pharmacological experiments that utilize hexamethonium and other large divalent cations. PMID:6198001

Like-charge attraction and opposite-charge decomplexation between polymers and DNA molecules

NASA Astrophysics Data System (ADS)

Buyukdagli, Sahin

2017-02-01

We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test-charge theory [S. Buyukdagli et al., Phys. Rev. E 94, 042502 (2016), 10.1103/PhysRevE.94.042502] to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for one-loop level electrostatic correlation effects such as the ionic cloud deformation around the strongly charged DNA molecule as well as image-charge forces induced by the low DNA permittivity. Our model can reproduce and explain various characteristics of the experimental phase diagrams for polymer solutions. First, the addition of polyvalent cations to the electrolyte solution results in the attraction of the negatively charged polymer by the DNA molecule. The glue of the like-charge attraction is the enhanced shielding of the polymer charges by the dense counterion layer at the DNA surface. Second, through the shielding of the DNA-induced electrostatic potential, mono- and polyvalent cations of large concentration both suppress the like-charge attraction. Within the same formalism, we also predict a new opposite-charge repulsion effect between the DNA molecule and a positively charged polymer. In the presence of polyvalent anions such as sulfate or phosphate, their repulsion by the DNA charges leads to the charge screening deficiency of the region around the DNA molecule. This translates into a repulsive force that results in the decomplexation of the polymer from DNA. This opposite-charge repulsion phenomenon can be verified by current experiments and the underlying mechanism can be beneficial to gene therapeutic applications where the control over polymer-DNA interactions is the key factor.

Photoinduced Bulk Polarization and Its Effects on Photovoltaic Actions in Perovskite Solar Cells.

PubMed

Wu, Ting; Collins, Liam; Zhang, Jia; Lin, Pei-Ying; Ahmadi, Mahshid; Jesse, Stephen; Hu, Bin

2017-11-28

This article reports an experimental demonstration of photoinduced bulk polarization in hysteresis-free methylammonium (MA) lead-halide perovskite solar cells [ITO/PEDOT:PSS/perovskite/PCBM/PEI/Ag]. An anomalous capacitance-voltage (CV) signal is observed as a broad "shoulder" in the depletion region from -0.5 to +0.5 V under photoexcitation based on CV measurements where a dc bias is gradually scanned to continuously drift mobile ions in order to detect local polarization under a low alternating bias (50 mV, 5 kHz). Essentially, gradually scanning the dc bias and applying a low alternating bias can separately generate continuously drifting ions and a bulk CV signal from local polarization under photoexcitation. Particularly, when the device efficiency is improved from 12.41% to 18.19% upon chlorine incorporation, this anomalous CV signal can be enhanced by a factor of 3. This anomalous CV signal can be assigned as the signature of photoinduced bulk polarization by distinguishing from surface polarization associated with interfacial charge accumulation. Meanwhile, replacing easy-rotational MA + with difficult-rotational formamidinium (FA + ) cations largely minimizes such anomalous CV signal, suggesting that photoinduced bulk polarization relies on the orientational freedom of dipolar organic cations. Furthermore, a Kelvin probe force microscopy study shows that chlorine incorporation can suppress the density of charged defects and thus enhances photoinduced bulk polarization due to the reduced screening effect from charged defects. A bias-dependent photoluminescence study indicates that increasing bulk polarization can suppress carrier recombination by decreasing charge capture probability through the Coulombic screening effect. Clearly, our studies provide an insightful understanding of photoinduced bulk polarization and its effects on photovoltaic actions in perovskite solar cells.

Brownian dynamics simulations of polyelectrolyte adsorption in shear flow with hydrodynamic interaction

NASA Astrophysics Data System (ADS)

Hoda, Nazish; Kumar, Satish

2007-12-01

The adsorption of single polyelectrolyte molecules in shear flow is studied using Brownian dynamics simulations with hydrodynamic interaction (HI). Simulations are performed with bead-rod and bead-spring chains, and electrostatic interactions are incorporated through a screened Coulombic potential with excluded volume accounted for by the repulsive part of a Lennard-Jones potential. A correction to the Rotne-Prager-Yamakawa tensor is derived that accounts for the presence of a planar wall. The simulations show that migration away from an uncharged wall, which is due to bead-wall HI, is enhanced by increases in the strength of flow and intrachain electrostatic repulsion, consistent with kinetic theory predictions. When the wall and polyelectrolyte are oppositely charged, chain behavior depends on the strength of electrostatic screening. For strong screening, chains get depleted from a region close to the wall and the thickness of this depletion layer scales as N1/3Wi2/3 at high Wi, where N is the chain length and Wi is the Weissenberg number. At intermediate screening, bead-wall electrostatic attraction competes with bead-wall HI, and it is found that there is a critical Weissenberg number for desorption which scales as N-1/2κ-3(lB∣σq∣)3/2, where κ is the inverse screening length, lB is the Bjerrum length, σ is the surface charge density, and q is the bead charge. When the screening is weak, adsorbed chains are observed to align in the vorticity direction at low shear rates due to the effects of repulsive intramolecular interactions. At higher shear rates, the chains align in the flow direction. The simulation method and results of this work are expected to be useful for a number of applications in biophysics and materials science in which polyelectrolyte adsorption plays a key role.

Applications of the Trojan Horse method in nuclear astrophysics

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

Spitaleri, Claudio, E-mail: spitaleri@lns.infn.it

2015-02-24

The study of the energy production in stars and related nucleosyntesis processes requires increasingly precise knowledge of the nuclear reaction cross section and reaction rates at interaction energy. In order to overcome the experimental difficulties, arising from small cross-sections involved in charge particle induced reactions at astrophysical energies, and from the presence of electron screening, it was necessary to introduce indirect methods. Trough these methods it is possible to measure cross sections at very small energies and retrieve information on electron screening effect when ultra-low energy direct measurements are available. The Trojan Horse Method (THM) represents the indirect technique tomore » determine the bare nucleus astrophysical S-factor for reactions between charged particles at astrophysical energies. The basic theory of the THM is discussed in the case of non-resonant.« less

Anti-screening optically allowed and forbidden collisional excitations in nonthermal astrophysical plasmas

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

Hong, Woo-Pyo; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr

2014-08-01

The influence of nonthermal shielding on the optically allowed and forbidden anti-screening channels for ion-ion collisional excitations is investigated in astrophysical Lorentzian plasmas. The semiclassical trajectory method and effective interaction Hamiltonian are employed to obtain the transition amplitudes, differential cross-sections, and momentum transfer-dependent effective projectile charges for the optically allowed and forbidden excitation channels as functions of the impact parameter, collision energy, Debye radius, and spectral index of nonthermal astrophysical plasmas. It is found that the nonthermal effect suppresses the ion-ion collisional excitation probability in astrophysical Lorentzian plasmas. Additionally, the influence of nonthermal shielding on the optically allowed transition ismore » found to be more significant than that on the optically forbidden transition. The variations of the nonthermal shielding effects on the optically allowed and forbidden anti-screening channels in astrophysical nonthermal plasmas are also discussed.« less

Space Environmental Effects on the Optical Properties of Selected Transparent Polymers

NASA Technical Reports Server (NTRS)

Edwards, David L.; Willowby, Douglas J.; Hubbs, Whitney C.; Piszczor, Michael F., Jr.; Bowden, Mary L.

1997-01-01

Transparent polymer films are currently considered for use as solar concentrating lenses for spacecraft power and propulsion systems. These polymer films concentrate solar energy onto energy conversion devices such as solar cells and thermal energy systems. Conversion efficiency is directly related to the polymer transmission. Space environmental effects will decrease the transmission and thus reduce the conversion efficiency. This investigation focuses on the effects of ultraviolet and charged particle radiation on the transmission of selected transparent polymers. Multiple candidate polymer samples were exposed to near ultraviolet (NUV) radiation to screen the materials and select optimum materials for further study. All materials experienced transmission degradation of varying degree. A method was developed to normalize the transmission loss and thus rank the materials according to their tolerance of NUV. Teflon(Tm) FEP and Teflon(Tm) PFA were selected for further study. These materials were subjected to a combined charged particle dose equivalent to 5 years in a typical geosynchronous Earth orbit (GEO). Results from these NUV screening tests and the 5 year GEO equivalent dose are presented.

Applicability of micro-channel plate followed by phosphor screen to charged particles

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

Himura, H., E-mail: himura@kit.ac.jp; Nakata, S.; Sanpei, A.

2016-06-15

This paper experimentally investigates the applicability of a micro-channel plate (MCP) followed by a phosphor screen to charged particles along with a calibration method for estimating the acceptable limit of input particle flux and appropriate operation parameters of a particular MCP. For the first time, plasmas consisting of only lithium ions are injected into the MCP. Despite large ion numbers (N{sub i}) on the order of ≃10{sup 7}, no deterioration in the effective gain (αG) of the MCP owing to an excess amount of the extracted charge occurs in a certain range of the amplifier voltage (ΔU{sub M}) applied tomore » the MCP. The measured αG nearly agrees with the expected value. However, once ΔU{sub M} exceeds a limit value, αG eventually begins to saturate. This is also verified in experiments using pure electron plasmas. An appropriate range of ΔU{sub M} is presented to avoid saturation and, finally, derive N{sub i} directly from the secondary electron current outputted from the MCP only after the indispensable calibration.« less

Principles of Electronegativity Part 1. General Nature.

ERIC Educational Resources Information Center

Sanderson, R. T.

1988-01-01

Summarizes the general principles governing the significance and applications of electronegativity. Presents and discusses seven principles in a general way. Describes electronegativity in general as a consequence of incompletely screened nuclear charge effective within stable outer orbital vacancies, which in turn is a function of the atomic…

The oxidation of organic additives in the positive vanadium electrolyte and its effect on the performance of vanadium redox flow battery

NASA Astrophysics Data System (ADS)

Nguyen, Tam D.; Whitehead, Adam; Scherer, Günther G.; Wai, Nyunt; Oo, Moe O.; Bhattarai, Arjun; Chandra, Ghimire P.; Xu, Zhichuan J.

2016-12-01

Despite many desirable properties, the vanadium redox flow battery is limited, in the maximum operation temperature that can be continuously endured, before precipitation begins in the positive electrolyte. Many additives have been proposed to improve the thermal stability of the charged positive electrolyte. However, we have found that the apparent stability, revealed in laboratory testing, is often simply an artifact of the test method and arises from the oxidation of the additive, with corresponding partial reduction of V(V) to V(IV). This does not improve the stability of the electrolyte in an operating system. Here, we examined the oxidation of some typical organic additives with carboxyl, alcohol, and multi-functional groups, in sulfuric acid solutions containing V(V). The UV-vis measurements and titration results showed that many compounds reduced the state-of-charge (SOC) of vanadium electrolyte, for example, by 27.8, 88.5, and 81.9% with the addition of 1%wt of EDTA disodium salt, pyrogallol, and ascorbic acid, respectively. The cell cycling also indicated the effect of organic additives on the cell performance, with significant reduction in the usable charge capacity. In addition, a standard screening method for thermally stable additives was introduced, to quickly screen suitable additives for the positive vanadium electrolyte.

Bias stress in PDI-CN2 and P3HT studied with Kelvin Probe Force Microscopy

NASA Astrophysics Data System (ADS)

Cao, Minxuan; Moscatello, Jason; Castaneda, Chloe; Xue, Binglan; Usluer, Ozlem; Briseno, Alejandro; Aidala, Katherine

We have developed a technique that uses scanning probe microscopy (SPM) to study the real-time injection and extraction of charge carriers in organic semiconductor devices. We investigate PDI-CN2 and P3HT in a back gate field effect transistor geometry with gold electrodes. By positioning the SPM tip at an individual location and using Kelvin probe microscopy to record the potential over time, we can record how the charge carriers respond to changing the gate voltage while the source and drain electrodes are grounded. We see relatively fast screening when carriers are injected into the film. The screening is slower when carriers must escape from traps to exit the film. By incrementally stepping the gate voltage, we can probe different trap depths. By repeating the measurement, we observe the development of longer lived trap states, shown by the longer time recorded to fully screen the gate voltage. This work is supported by NSF Grant DMR-0955348, and the Center for Heirarchical Manufacturing at the University of Massachusetts, Amherst (NSF CMMI-1025020).

Underscreening in concentrated electrolytes.

PubMed

Lee, Alpha A; Perez-Martinez, Carla S; Smith, Alexander M; Perkin, Susan

2017-07-01

Screening of a surface charge by an electrolyte and the resulting interaction energy between charged objects is of fundamental importance in scenarios from bio-molecular interactions to energy storage. The conventional wisdom is that the interaction energy decays exponentially with object separation and the decay length is a decreasing function of ion concentration; the interaction is thus negligible in a concentrated electrolyte. Contrary to this conventional wisdom, we have shown by surface force measurements that the decay length is an increasing function of ion concentration and Bjerrum length for concentrated electrolytes. In this paper we report surface force measurements to test directly the scaling of the screening length with Bjerrum length. Furthermore, we identify a relationship between the concentration dependence of this screening length and empirical measurements of activity coefficient and differential capacitance. The dependence of the screening length on the ion concentration and the Bjerrum length can be explained by a simple scaling conjecture based on the physical intuition that solvent molecules, rather than ions, are charge carriers in a concentrated electrolyte.

Cotunneling and polaronic effect in granular systems

NASA Astrophysics Data System (ADS)

Ioselevich, A. S.; Sivak, V. V.

2017-06-01

We theoretically study the conductivity in arrays of metallic grains due to the variable-range multiple cotunneling of electrons with short-range (screened) Coulomb interaction. The system is supposed to be coupled to random stray charges in the dielectric matrix that are only loosely bounded to their spatial positions by elastic forces. The flexibility of the stray charges gives rise to a polaronic effect, which leads to the onset of Arrhenius-type conductivity behavior at low temperatures, replacing conventional Mott variable-range hopping. The effective activation energy logarithmically depends on temperature due to fluctuations of the polaron barrier heights. We present the unified theory that covers both weak and strong polaron effect regimes of hopping in granular metals and describes the crossover from elastic to inelastic cotunneling.

Phase transitions in local equation-of-state approximation and anomalies of spatial charge profiles in non-uniform plasma

NASA Astrophysics Data System (ADS)

Chigvintsev, A. Yu; Zorina, I. G.; Noginova, L. Yu; Iosilevskiy, I. L.

2018-01-01

Impressive appearance of discontinuities in equilibrium spatial charge profiles in non-uniform Coulomb systems is under discussions in wide number of thermoelectrostatics problems. Such discontinuities are considered as peculiar micro-level manifestation of phase transitions and intrinsic macro-level non-ideality effects in local equation of state (EOS), which should be used for description of non-ideal ionic subsystem in frames of local-density (or “pseudofluid”, or “jellium” etc) approximation. Such discontinuities were discussed already by the authors for electronic subsystems. Special emphasis is made in present paper on the mentioned above non-ideality effects in non-uniform ionic subsystems, such as micro-ions profile within screening “cloud” around macro-ion in complex (dusty, colloid etc) plasmas, equilibrium charge profile in ionic traps or (and) in the neighborhood vicinity of “charged wall” etc). Multiphase EOS for simplified ionic model of classical charged hard spheres on uniformly compressible electrostatic compensating background was constructed and several illustrative examples of discussed discontinuous ionic profiles were calculated.

Effective screening length and quasiuniversality for the restricted primitive model of an electrolyte solution.

PubMed

Janecek, Jirí; Netz, Roland R

2009-02-21

Monte Carlo simulations for the restricted primitive model of an electrolyte solution above the critical temperature are performed at a wide range of concentrations and temperatures. Thermodynamic properties such as internal energy, osmotic coefficient, activity coefficient, as well as spatial correlation functions are determined. These observables are used to investigate whether quasiuniversality in terms of an effective screening length exists, similar to the role played by the effective electron mass in solid-state physics. To that end, an effective screening length is extracted from the asymptotic behavior of the Fourier-transformed charge-correlation function and plugged into the Debye-Huckel limiting expressions for various thermodynamic properties. Comparison with numerical results is favorable, suggesting that correlation and other effects not captured on the Debye-Huckel limiting level can be successfully incorporated by a single effective parameter while keeping the functional form of Debye-Huckel expressions. We also compare different methods to determine mean ionic activity coefficient in molecular simulations and check the internal consistency of the numerical data.

Electrostatic effects in the collapse transition of phospholiquid monolayer

NASA Astrophysics Data System (ADS)

Nguyen, Toan T.; Gopal, Ajaykumar; Lee, Ka Yee C.; Witten, Thomas A.

2004-03-01

We study the collapse transition of fluidic phospholipid surfactant monolayers under lateral compression. DMPC, DPPC or POPG surfactants and their binary mixtures are used. Various collapsed structures (circular discs, cylinderical tubes and pearls-on-a-string) were observed during the transition. We show that electrostatics plays an important role in the formation of these structures. By changing the composition of charged surfactant (POGP) or the screening condition of the solution, one can change the dominant collapsed structure from discs to tubes to pearls in the order of increasing the strength of electrostatic interactions, in accordance with theoretical estimates. We also study a complimentary electrostatic effect due charge relaxation in the transitions between these structures. It is shown that free energy gained from relaxations of charge molecule is small and can be neglected when considering electrostatics of these systems.

The effect of charged quantum dots on the mobility of a two-dimensional electron gas: How important is the Coulomb scattering?

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

Kurzmann, A., E-mail: annika.kurzmann@uni-due.de; Beckel, A.; Lorke, A.

2015-02-07

We have investigated the influence of a layer of charged self-assembled quantum dots (QDs) on the mobility of a nearby two-dimensional electron gas (2DEG). Time-resolved transconductance spectroscopy was used to separate the two contributions of the change in mobility, which are: (i) The electrons in the QDs act as Coulomb scatterers for the electrons in the 2DEG. (ii) The screening ability and, hence, the mobility of the 2DEG decreases when the charge carrier density is reduced by the charged QDs, i.e., the mobility itself depends on the charge carrier concentration. Surprisingly, we find a negligible influence of the Coulomb scatteringmore » on the mobility for a 2DEG, separated by a 30 nm tunneling barrier to the layer of QDs. This means that the mobility change is completely caused by depletion, i.e., reduction of the charge carrier density in the 2DEG, which indirectly influences the mobility.« less

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

PubMed

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

2013-04-23

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

Formation of polyelectrolyte complexes with diethylaminoethyl dextran: charge ratio and molar mass effect.

PubMed

Le Cerf, Didier; Pepin, Anne Sophie; Niang, Pape Momar; Cristea, Mariana; Karakasyan-Dia, Carole; Picton, Luc

2014-11-26

The formation of polyelectrolyte complexes (PECs) between carboxymethyl pullulan and DEAE Dextran, was investigated, in dilute solution, with emphasis on the effect of charge density (molar ratio or pH) and molar masses. Electrophoretic mobility measurements have evidenced that insoluble PECs (neutral electrophoretic mobility) occurs for charge ratio between 0.6 (excess of polycation) and 1 (stoichiometry usual value) according to the pH. This atypical result is explained by the inaccessibility of some permanent cationic charge when screened by pH dependant cationic ones (due to the Hoffman alkylation). Isothermal titration calorimetry (ITC) indicates an endothermic formation of PEC with a binding constant around 10(5) L mol(-1). Finally asymmetrical flow field flow fractionation coupled on line with static multi angle light scattering (AF4/MALS) evidences soluble PECs with very large average molar masses and size around 100 nm, in agreement with scrambled eggs multi-association between various polyelectrolyte chains. Copyright © 2014 Elsevier Ltd. All rights reserved.

Origin of long lifetime of band-edge charge carriers in organic–inorganic lead iodide perovskites

PubMed Central

Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J.; Lee, Jooseop; Ruff, Jacob P. C.; Ko, J. Y. Peter; Brown, Craig M.; Harriger, Leland W.; Zhang, Depei; Park, Changwon; Yoon, Mina; Chang, Yu-Ming; Choi, Joshua J.; Lee, Seung-Hun

2017-01-01

Long carrier lifetime is what makes hybrid organic–inorganic perovskites high-performance photovoltaic materials. Several microscopic mechanisms behind the unusually long carrier lifetime have been proposed, such as formation of large polarons, Rashba effect, ferroelectric domains, and photon recycling. Here, we show that the screening of band-edge charge carriers by rotation of organic cation molecules can be a major contribution to the prolonged carrier lifetime. Our results reveal that the band-edge carrier lifetime increases when the system enters from a phase with lower rotational entropy to another phase with higher entropy. These results imply that the recombination of the photoexcited electrons and holes is suppressed by the screening, leading to the formation of polarons and thereby extending the lifetime. Thus, searching for organic–inorganic perovskites with high rotational entropy over a wide range of temperature may be a key to achieve superior solar cell performance. PMID:28673975

Origin of long lifetime of band-edge charge carriers in organic-inorganic lead iodide perovskites.

PubMed

Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J; Lee, Jooseop; Ruff, Jacob P C; Ko, J Y Peter; Brown, Craig M; Harriger, Leland W; Zhang, Depei; Park, Changwon; Yoon, Mina; Chang, Yu-Ming; Choi, Joshua J; Lee, Seung-Hun

2017-07-18

Long carrier lifetime is what makes hybrid organic-inorganic perovskites high-performance photovoltaic materials. Several microscopic mechanisms behind the unusually long carrier lifetime have been proposed, such as formation of large polarons, Rashba effect, ferroelectric domains, and photon recycling. Here, we show that the screening of band-edge charge carriers by rotation of organic cation molecules can be a major contribution to the prolonged carrier lifetime. Our results reveal that the band-edge carrier lifetime increases when the system enters from a phase with lower rotational entropy to another phase with higher entropy. These results imply that the recombination of the photoexcited electrons and holes is suppressed by the screening, leading to the formation of polarons and thereby extending the lifetime. Thus, searching for organic-inorganic perovskites with high rotational entropy over a wide range of temperature may be a key to achieve superior solar cell performance.

Effective charges and virial pressure of concentrated macroion solutions

DOE PAGES

Boon, Niels; Guerrero-García, Guillermo Ivan; van Roij, René; ...

2015-07-13

The stability of colloidal suspensions is crucial in a wide variety of processes, including the fabrication of photonic materials and scaffolds for biological assemblies. The ionic strength of the electrolyte that suspends charged colloids is widely used to control the physical properties of colloidal suspensions. The extensively used two-body Derjaguin-Landau-Verwey-Overbeek (DLVO) approach allows for a quantitative analysis of the effective electrostatic forces between colloidal particles. DLVO relates the ionic double layers, which enclose the particles, to their effective electrostatic repulsion. Nevertheless, the double layer is distorted at high macroion volume fractions. Therefore, DLVO cannot describe the many-body effects that arisemore » in concentrated suspensions. In this paper, we show that this problem can be largely resolved by identifying effective point charges for the macroions using cell theory. This extrapolated point charge (EPC) method assigns effective point charges in a consistent way, taking into account the excluded volume of highly charged macroions at any concentration, and thereby naturally accounting for high volume fractions in both salt-free and added-salt conditions. We provide an analytical expression for the effective pair potential and validate the EPC method by comparing molecular dynamics simulations of macroions and monovalent microions that interact via Coulombic potentials to simulations of macroions interacting via the derived EPC effective potential. The simulations reproduce the macroion-macroion spatial correlation and the virial pressure obtained with the EPC model. Finally, our findings provide a route to relate the physical properties such as pressure in systems of screened Coulomb particles to experimental measurements.« less

Attitude stabilization of a spacecraft equipped with large electrostatic protection screens

NASA Astrophysics Data System (ADS)

Nikitin, D. Yu.; Tikhonov, A. A.

2018-05-01

A satellite with a system of three electrostatic radiation protection (ERP) screens is under consideration. The screens are constructed as electrostatically charged toroidal shields with characteristic size of order equal to 100 m. The interaction of electric charge with the Earth's magnetic field (EMF) give rise to the Lorentz torque acting upon a satellite attitude motion. As the sizes of ERP system are large, we derive the Lorentz torque taking into account the complex form of ERP screens and gradient of the EMF in the screen volume. It is assumed that the satellite center of charge coincides with the satellite mass center. The EMF is modeled by the straight magnetic dipole. In the paper we investigate the usage of Lorentz torque for passive attitude stabilization for satellite in a circular equatorial orbit. Mathematical model for attitude dynamics of a satellite equipped with ERP interacting with the EMF is derived and first integral of corresponding differential equations is constructed. The straight equilibrium position of the satellite in the orbital frame is found. Sufficient conditions for stability of satellite equilibrium position are constructed with the use of the first integral. The gravity gradient torque is taken into account. The satellite equilibrium stability domain is constructed.

Electrical interactions in the cell: Asymmetric screening in a watery antiverse.

PubMed

Doerr, T P; Yu, Yi-Kuo

2014-05-01

The problem of electrostatics in biomolecular systems presents an excellent opportunity for cross-disciplinary science and a context in which fundamental physics is called for to answer complex questions. Due to the large density in biological cells of charged biomacromolecules such as protein factors and DNA, it is challenging to understand quantitatively the electric forces in these systems. Two questions are especially puzzling. First, how is it that such a dense system of charged molecules does not simply aggregate in random and non-functional ways? Second, since some mechanism apparently prevents such aggregation, how is it that binding of biomolecules still occurs so reliably? Recognizing the role of water as a universal solvent in living systems is key to understanding these questions. We present a simplified physical model in which water is regarded as a medium of high dielectric constant that nevertheless exhibits the key features essential for answering the two questions presented. The answer to the first question lies in the strong screening ability of water, which reduces the energy scale of the electrostatic interactions. Furthermore, our model reveals the existence of asymmetric screening, a pronounced asymmetry between the screening for a system with like charges and that for a system with opposite charges, and this provides an answer to the second question.

Electrical interactions in the cell: Asymmetric screening in a watery antiverse

PubMed Central

Doerr, T. P.; Yu, Yi-Kuo

2014-01-01

The problem of electrostatics in biomolecular systems presents an excellent opportunity for cross-disciplinary science and a context in which fundamental physics is called for to answer complex questions. Due to the large density in biological cells of charged biomacromolecules such as protein factors and DNA, it is challenging to understand quantitatively the electric forces in these systems. Two questions are especially puzzling. First, how is it that such a dense system of charged molecules does not simply aggregate in random and non-functional ways? Second, since some mechanism apparently prevents such aggregation, how is it that binding of biomolecules still occurs so reliably? Recognizing the role of water as a universal solvent in living systems is key to understanding these questions. We present a simplified physical model in which water is regarded as a medium of high dielectric constant that nevertheless exhibits the key features essential for answering the two questions presented. The answer to the first question lies in the strong screening ability of water, which reduces the energy scale of the electrostatic interactions. Furthermore, our model reveals the existence of asymmetric screening, a pronounced asymmetry between the screening for a system with like charges and that for a system with opposite charges, and this provides an answer to the second question. PMID:25125701

Graphene-based supercapacitors in the parallel-plate electrode configuration: ionic liquids versus organic electrolytes.

PubMed

Shim, Youngseon; Kim, Hyung J; Jung, Younjoon

2012-01-01

Supercapacitors with two single-sheet graphene electrodes in the parallel plate geometry are studied via molecular dynamics (MD) computer simulations. Pure 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI+BF4-) and a 1.1 M solution of EMI+BF4- in acetonitrile are considered as prototypes of room-temperature ionic liquids (RTILs) and organic electrolytes. Electrolyte structure, charge density and associated electric potential are investigated by varying the charges and separation of the two electrodes. Multiple charge layers formed in the electrolytes in the vicinity of the electrodes are found to screen the electrode surface charge almost completely. As a result, the supercapacitors show nearly an ideal electric double layer behavior, i.e., the electric potential exhibits essentially a plateau behavior in the entire electrolyte region except for sharp changes in screening zones very close to the electrodes. Due to its small size and large charge separation, BF4- is considerably more efficient in shielding electrode charges than EMI+. In the case of the acetonitrile solution, acetonitrile also plays an important role by aligning its dipoles near the electrodes; however, the overall screening mainly arises from ions. Because of the disparity of shielding efficiency between cations and anions, the capacitance of the positively-charged anode is significantly larger than that of the negatively-charged cathode. Therefore, the total cell capacitance in the parallel plate configuration is primarily governed by the cathode. Ion conductivity obtained via the Green-Kubo (GK) method is found to be largely independent of the electrode surface charge. Interestingly, EMI+BF4- shows higher GK ion conductivity than the 1.1 M acetonitrile solution between two parallel plate electrodes.

Structuring in complex plasma for nonlinearly screened dust particles

NASA Astrophysics Data System (ADS)

Tsytovich, Vadim; Gusein-zade, Namik

2014-03-01

An explanation is proposed for the recently discovered effect of spontaneous dusty plasma structuring (and the appearance of compact dust structures) under conditions of nonlinear dust screening. Physical processes are considered that make homogenous dusty plasma universally unstable and lead to the appearance of structures. It is shown for the first time that the efficiency of structuring increases substantially in the presence of plasma flows caused by the charging of nonlinearly screened dust grains. General results are obtained for arbitrary nonlinear screening, and special attention is paid to the model of nonlinear screening often used since 1964. The growth rate of structuring instability is derived. It is shown that, in the case of nonlinear screening, the structuring has a threshold determined by the friction of grains against the neutral gas. The theoretically obtained threshold agrees with recent experimental observations. The dispersion relation for dusty plasma structuring is shown to be similar to the dispersion relation for gravitational instability with an effective gravitational constant. The effective dust attraction caused by this instability is shown to be collective, and the dependence of the effective gravitational constant on the dust-to-ion density ratio is found explicitly for the first time. It is demonstrated that the proposed method of calculation of dust attraction by using the effective gravitational constant is the most efficient and straightforward. Understanding of the role of nonlinear screening gives deeper physical grounds for the theoretical interpretation of the observed phenomenon of dust crystal formation in complex plasmas.

Photovoltaic performance and the energy landscape of CH3NH3PbI3.

PubMed

Zhou, Yecheng; Huang, Fuzhi; Cheng, Yi-Bing; Gray-Weale, Angus

2015-09-21

Photovoltaic cells with absorbing layers of certain perovskites have power conversion efficiencies up to 20%. Among these materials, CH3NH3PbI3 is widely used. Here we use density-functional theory to calculate the energies and rotational energy barriers of a methylammonium ion in the α or β phase of CH3NH3PbI3 with differently oriented neighbouring methylammonium ions. Our results suggest the methylammonium ions in CH3NH3PbI3 prefer to rotate collectively, and to be parallel to their neighbours. Changes in polarization on rotation of methylammonium ions are two to three times larger than those on relaxation of the lead ion from the centre of its coordination shell. The preferences for parallel configuration and concerted rotation, with the polarisation changes, are consistent with ferroelectricity in the material, and indicate that this polarisation is governed by methylammonium orientational correlations. We show that the field due to this polarisation is strong enough to screen the field hindering charge transport, and find this screening field in agreement with experiment. We examine two possible mechanisms for the effect of methylammonium ion rotation on photovoltaic performance. One is that rearrangement of methylammoniums promotes the creation and transport of charge carriers. Some effective masses change greatly, but changes in band structure with methylammonium rotation are not large enough to explain current-voltage hysteresis behaviour. The second possible mechanism is that polarization screens the hindering electric field, which arises from charge accumulation in the transport layers. Polarization changes on methylammonium rotation favour this second mechanism, suggesting that collective reorientation of methylammonium ions in the bulk crystal are in significant part responsible for the hysteresis and power conversion characteristics of CH3NH3PbI3 photovoltaic cells.

On the origin of enhanced sensitivity in nanoscale FET-based biosensors

PubMed Central

Shoorideh, Kaveh; Chui, Chi On

2014-01-01

Electrostatic counter ion screening is a phenomenon that is detrimental to the sensitivity of charge detection in electrolytic environments, such as in field-effect transistor-based biosensors. Using simple analytical arguments, we show that electrostatic screening is weaker in the vicinity of concave curved surfaces, and stronger in the vicinity of convex surfaces. We use this insight to show, using numerical simulations, that the enhanced sensitivity observed in nanoscale biosensors is due to binding of biomolecules in concave corners where screening is reduced. We show that the traditional argument, that increased surface area-to-volume ratio for nanoscale sensors is responsible for their increased sensitivity, is incorrect. PMID:24706861

Critical screening in the one- and two-electron Yukawa atoms

NASA Astrophysics Data System (ADS)

Montgomery, H. E.; Sen, K. D.; Katriel, Jacob

2018-02-01

The one- and two-electron Yukawa atoms, also referred to as the Debye-Hückel or screened Coulomb atoms, have been topics of considerable interest both for intrinsic reasons and because of their relevance to terrestrial and astrophysical plasmas. At sufficiently high screening the one-electron Yukawa atom ceases to be bound. Some calculations appeared to suggest that as the screening increases in the ground state of the two-electron Yukawa atom (in which both the one-particle attraction and the interparticle repulsion are screened) the two electrons are detached simultaneously, at the same screening constant at which the one-electron atom becomes unbound. Our results rule this scenario out, offering an alternative that is not less interesting. In particular, it is found that for Z <1 a mild amount of screening actually increases the binding energy of the second electron. At the nuclear charge Zc≈0.911028 ... , at which the bare Coulomb two-electron atom becomes unbound, and even over a range of lower nuclear charges, an appropriate amount of screening gives rise to a bound two-electron system.

Bioassessment Methodologies for the Regulatory Testing of Freshwater Dredged Material. Proceedings of a Workshop.

DTIC Science & Technology

1986-06-01

of the metabolic effects of exposure to the suspended solid phase during the screening experiments with only modest additional costs. Like- .. wise...assays MUST continue for 10 days, durinq which time daily records must be kept of salinity , temperature, DO, obvious mortalities and any sublethal effects ...25 Adenylate Energy Charge. ................. 26 . Oxygen Consumption and Osmoregulation . .......... 26 Miscellaneous. ..................... 26

Strong and weak adsorptions of polyelectrolyte chains onto oppositely charged spheres

NASA Astrophysics Data System (ADS)

Cherstvy, A. G.; Winkler, R. G.

2006-08-01

We investigate the complexation of long thin polyelectrolyte (PE) chains with oppositely charged spheres. In the limit of strong adsorption, when strongly charged PE chains adapt a definite wrapped conformation on the sphere surface, we analytically solve the linear Poisson-Boltzmann equation and calculate the electrostatic potential and the energy of the complex. We discuss some biological applications of the obtained results. For weak adsorption, when a flexible weakly charged PE chain is localized next to the sphere in solution, we solve the Edwards equation for PE conformations in the Hulthén potential, which is used as an approximation for the screened Debye-Hückel potential of the sphere. We predict the critical conditions for PE adsorption. We find that the critical sphere charge density exhibits a distinctively different dependence on the Debye screening length than for PE adsorption onto a flat surface. We compare our findings with experimental measurements on complexation of various PEs with oppositely charged colloidal particles. We also present some numerical results of the coupled Poisson-Boltzmann and self-consistent field equation for PE adsorption in an assembly of oppositely charged spheres.

2D Raman band splitting in graphene: Charge screening and lifting of the K-point Kohn anomaly.

PubMed

Wang, Xuanye; Christopher, Jason W; Swan, Anna K

2017-10-19

Pristine graphene encapsulated in hexagonal boron nitride has transport properties rivalling suspended graphene, while being protected from contamination and mechanical damage. For high quality devices, it is important to avoid and monitor accidental doping and charge fluctuations. The 2D Raman double peak in intrinsic graphene can be used to optically determine charge density, with decreasing peak split corresponding to increasing charge density. We find strong correlations between the 2D 1 and 2D 2 split vs 2D line widths, intensities, and peak positions. Charge density fluctuations can be measured with orders of magnitude higher precision than previously accomplished using the G-band shift with charge. The two 2D intrinsic peaks can be associated with the "inner" and "outer" Raman scattering processes, with the counterintuitive assignment of the phonon closer to the K point in the KM direction (outer process) as the higher energy peak. Even low charge screening lifts the phonon Kohn anomaly near the K point for graphene encapsulated in hBN, and shifts the dominant intensity from the lower to the higher energy peak.

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.

PubMed

Armstrong, M Stuart; Finn, Paul W; Morris, Garrett M; Richards, W Graham

2011-08-01

In a previous paper, we presented the ElectroShape method, which we used to achieve successful ligand-based virtual screening. It extended classical shape-based methods by applying them to the four-dimensional shape of the molecule where partial charge was used as the fourth dimension to capture electrostatic information. This paper extends the approach by using atomic lipophilicity (alogP) as an additional molecular property and validates it using the improved release 2 of the Directory of Useful Decoys (DUD). When alogP replaced partial charge, the enrichment results were slightly below those of ElectroShape, though still far better than purely shape-based methods. However, when alogP was added as a complement to partial charge, the resulting five-dimensional enrichments shows a clear improvement in performance. This demonstrates the utility of extending the ElectroShape virtual screening method by adding other atom-based descriptors.

7 CFR 361.10 - Costs and charges.

Code of Federal Regulations, 2011 CFR

2011-01-01

..., DEPARTMENT OF AGRICULTURE IMPORTATION OF SEED AND SCREENINGS UNDER THE FEDERAL SEED ACT § 361.10 Costs and..., labeling, other reconditioning, or destruction of seed, screenings, or refuse under this part shall be reimbursed by the owner or consignee of the seed or screenings. ...

A real-time fluorescence assay for protease activity and inhibitor screening based on the aggregation-caused quenching of a perylene probe.

PubMed

Wang, Yan; Zhang, Zhifang; Zhang, Ya; Yu, Cong

2018-06-01

We have established a real-time and label-free fluorescence turn-on strategy for protease activity detection and inhibitor screening via peptide-induced aggregation-caused quenching of a perylene probe. Because of electrostatic interactions and high hydrophilicity, poly-l-glutamic acid sodium salt (PGA; a negatively charged peptide) could induce aggregation of a positively charged perylene probe (probe 1) and the monomer fluorescence of probe 1 was effectively quenched. After a protease was added, PGA was enzymatically hydrolyzed into small fragments and probe 1 disaggregated. The fluorescence recovery of probe 1 was found to be proportional to the concentration of protease in the range from 0 to 1 mU/ml. The detection limit was down to 0.1 mU/ml. In the presence of a protease inhibitor, protease activity was inhibited and fluorescence recovery reduced. Moreover, we demonstrated the potential application of our method in a complex mixture sample including 1% human serum. Our method is simple, fast and cost effective. Copyright © 2018 John Wiley & Sons, Ltd.

Effects of Coulomb Repulsion on the Phase Diagram of the Asakura-Oosawa Model

NASA Astrophysics Data System (ADS)

Haaga, Jason; Pemberton, Elizabeth; Gunton, James; Rickman, Jeffrey

We investigate the effect of adding a screened Coulomb charge to a model colloidal system interacting via the Asakura-Oosawa depletion potential. This model has previously been used to study the early stages of amelogenin self-assembly, a crucial process in the formation of dental enamel, by Li et al (BiophysicalJournal 101, 2502 (2011). By employing Monte Carlo simulations, we explore the role of interaction strengths and ranges on phase behavior. We find that charge strength and range have a strong influence on the stable, in the case of long range depletion potential, or metastable, in the case of short range depletion, fluid-fluid phase separation. Coulomb repulsion narrows and flattens the coexistence curve with increasing charge. This talk will also discuss solid-solid transitions present for certain interaction ranges. This work is supported by the G. Harold and Leila Y. Mathers Foundation.

Predictive simulations and optimization of nanowire field-effect PSA sensors including screening

NASA Astrophysics Data System (ADS)

Baumgartner, Stefan; Heitzinger, Clemens; Vacic, Aleksandar; Reed, Mark A.

2013-06-01

We apply our self-consistent PDE model for the electrical response of field-effect sensors to the 3D simulation of nanowire PSA (prostate-specific antigen) sensors. The charge concentration in the biofunctionalized boundary layer at the semiconductor-electrolyte interface is calculated using the propka algorithm, and the screening of the biomolecules by the free ions in the liquid is modeled by a sensitivity factor. This comprehensive approach yields excellent agreement with experimental current-voltage characteristics without any fitting parameters. Having verified the numerical model in this manner, we study the sensitivity of nanowire PSA sensors by changing device parameters, making it possible to optimize the devices and revealing the attributes of the optimal field-effect sensor.

Aggregation and charge behavior of metallic and nonmetallic nanoparticles in the presence of competing similarly-charged inorganic ions.

PubMed

Mukherjee, Biplab; Weaver, James W

2010-05-01

The influence of competing, similarly charged, inorganic ions on the size and charge behavior of suspended titanium-dioxide (nTiO(2)), silver (nAg) and fullerene (nC(60)) nanoparticles (NPs) was investigated. Under pH and ionic conditions similar to natural water bodies, Ca(2+) induced aggregation of nTiO(2) and nAg NPs more strongly than K(+) and Na(+). Although K(+) and Na(+) had a similar effect on aggregation, K(+) provided better screening of the particle surface charge presumably because of its small hydrated radius. These effects were decidedly more prominent for TiO(2) than Ag. Anions (co-ions), SO(4)(2-) and Cl(-), affected the surface charge behavior of nTiO(2) but not of nAg NPs. The zeta potential (ZP) of nTiO(2) NPs was more negative at higher SO(4)(2-)/Cl(-) ratios than lower. When Mg(2+) was the counterion, charge inversion and rapid aggregation of nC(60) NPs occurred under alkaline conditions, with a more pronounced effect for Cl(-) than SO(4)(2-). Response dissimilarities suggest fundamental differences in the interfacial-interaction characteristics of these NPs in the aquatic environment with corresponding differences in transport of these particles. Our study also shows the important role played by the iso-electric point pH (pH(iep)) of the NPs in determining their aggregation kinetics in the environment.

Canada's new drug-impaired driving law: the need to consider other approaches.

PubMed

Solomon, Robert; Chamberlain, Erika

2014-01-01

The objects of this study were: To review the state of drug-impaired driving in Canada, particularly in light of the 2008 amendments to the Criminal Code, which authorized police to demand standardized field sobriety testing and drug recognition evaluations, and to consider whether alternative enforcement models would be more effective in terms of detecting and prosecuting drug-impaired drivers and thereby achieve greater deterrence. This article provides a review of survey data, roadside screening studies, and postmortem reports that indicate the prevalence of driving after drug use in Canada. It evaluates the Criminal Code's 2008 amendments and their impact on charges and convictions for drug-impaired driving. It then reviews some alternative enforcement models for drug-impaired driving that have been adopted in other jurisdictions, particularly toxicological testing, and evaluates them against Canada's social, political, and constitutional framework. Survey data, roadside screening studies, and postmortem reports indicate that driving after drug use is commonplace and is now more prevalent among young people than driving after drinking. Unfortunately, the 2008 Criminal Code amendments have not had their desired effects. The measures have proven to be costly, time-consuming, and cumbersome, and are readily susceptible to challenge in the courts. Accordingly, the charge rates for drug-impaired driving remain extremely low, and the law has had minimal deterrent effects. The review of alternative enforcement models suggests that a system of random roadside saliva screening, somewhat similar to the model used in Victoria, Australia, will be the most effective in terms of detecting and prosecuting drug-impaired drivers and most consistent with Canada's legal and constitutional system. Canada should establish per se limits for the most commonly used drugs, enforceable through a system of screening and evidentiary tests. This will be more efficient and cost-effective and will result in more reliable evidence for criminal trials. Although this system will inevitably be subject to constitutional challenge, existing case law suggests that it should be upheld as a reasonable limit on constitutional rights.

49 CFR 1544.409 - Integrity of screener tests.

Code of Federal Regulations, 2010 CFR

2010-10-01

... screening location, TSA may authorize an employee of one or more of the aircraft operators or foreign air..., screener, screener-in-charge, checkpoint security supervisor, or other screening supervisor. The employee... AND COMMERCIAL OPERATORS Screener Qualifications When the Aircraft Operator Performs Screening § 1544...

Thickness-dependent change in the valence band offset of the SiO{sub 2}/Si interface studied using synchrotron-radiation photoemission spectroscopy

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

Toyoda, S., E-mail: toyoda.satoshi.4w@kyoto-u.ac.jp; Oshima, M.

2016-08-28

We have studied the thickness-dependent change in the valence band offset (VBO) of the SiO{sub 2}/Si(001) interface using synchrotron-radiation photoemission spectroscopy with soft and hard X-rays. The SiO{sub 2}-film thickness (T{sub ox}) and X-ray irradiation time (t{sub irrad}) were systematically parameterized to distinguish between the “intrinsic” T{sub ox} effects in the VBOs and the “extrinsic” differential charging phenomena in SiO{sub 2} films on Si substrates. The results revealed that at a spontaneous time (t{sub irrad} ≈ 5 s) that suppresses the differential charging phenomena as much as possible, the experimental VBO abruptly increases as a function of T{sub ox} and graduallymore » saturates to the traditional VBO value range determined by the internal photoemission and photoconduction measurements. This effect is not attributed to the differential charging phenomena, but rather it is attributed to the “intrinsic” T{sub ox}-dependent change in the VBO. The two possible physical behaviors include electronic polarization and image charge. We have derived the electronic polarization contribution from experimental data by carefully describing the effects of the long-range image charges based on the classical dielectric-screening model.« less

Simulation studies of nucleation of ferroelectric polarization reversal.

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

Brennecka, Geoffrey L.; Winchester, Benjamin Michael

2014-08-01

Electric field-induced reversal of spontaneous polarization is the defining characteristic of a ferroelectric material, but the process(es) and mechanism(s) associated with the initial nucleation of reverse-polarity domains are poorly understood. This report describes studies carried out using phase field modeling of LiTaO 3, a relatively simple prototype ferroelectric material, in order to explore the effects of either mechanical deformation or optically-induced free charges on nucleation and resulting domain configuration during field-induced polarization reversal. Conditions were selected to approximate as closely as feasible those of accompanying experimental work in order to provide not only support for the experimental work but alsomore » ensure that additional experimental validation of the simulations could be carried out in the future. Phase field simulations strongly support surface mechanical damage/deformation as effective for dramatically reducing the overall coercive field (Ec) via local field enhancements. Further, optically-nucleated polarization reversal appears to occur via stabilization of latent nuclei via the charge screening effects of free charges.« less

Surface charge effects in protein adsorption on nanodiamonds.

PubMed

Aramesh, M; Shimoni, O; Ostrikov, K; Prawer, S; Cervenka, J

2015-03-19

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.

Charge transfer optical absorption and fluorescence emission of 4-(9-acridyl)julolidine from long-range-corrected time dependent density functional theory in polarizable continuum approach.

PubMed

Kityk, A V

2014-07-15

A long-range-corrected time-dependent density functional theory (LC-TDDFT) in combination with polarizable continuum model (PCM) have been applied to study charge transfer (CT) optical absorption and fluorescence emission energies basing on parameterized LC-BLYP xc-potential. The molecule of 4-(9-acridyl)julolidine selected for this study represents typical CT donor-acceptor dye with strongly solvent dependent optical absorption and fluorescence emission spectra. The result of calculations are compared with experimental spectra reported in the literature to derive an optimal value of the model screening parameter ω. The first absorption band appears to be quite well predictable within DFT/TDDFT/PCM with the screening parameter ω to be solvent independent (ω ≈ 0.245 Bohr(-1)) whereas the fluorescence emission exhibits a strong dependence on the range separation with ω-value varying on a rising solvent polarity from about 0.225 to 0.151 Bohr(-1). Dipolar properties of the initial state participating in the electronic transition have crucial impact on the effective screening. Copyright © 2014 Elsevier B.V. All rights reserved.

On the physics of both surface overcharging and charge reversal at heterophase interfaces.

PubMed

Wang, Zhi-Yong; Zhang, Pengli; Ma, Zengwei

2018-02-07

The conventional paradigm for characterizing surface overcharging and charge reversal is based on the so-called Stern layer, in which surface dissociation reaction and specific chemical adsorption are assumed to take place. In this article, a series of Monte Carlo simulations have been applied to obtain useful insights into the underlying physics responsible for these two kinds of anomalous phenomena at the interface of two dielectrics, with special emphasis on the case of divalent counterions that are more relevant in natural and biological environments. At a weakly charged surface, it is found that independent of the type of surface charge distribution and the dielectric response of the solution, the overcharging event is universally driven by the ion size-asymmetric effect. Exceptionally, the overcharging still persists when the surface is highly charged but is only restricted to the case of discrete surface charge in a relatively low dielectric medium. As compared to the adsorption onto the homogeneously smeared charge surface that has the same average affinity for counterions, on the other hand, charge reversal under the action of a dielectric response can be substantially enhanced in the discrete surface charge representation due to strong association of counterions with interfacial groups, and the degree of enhancement depends in a nontrivial way on the reduction of the medium dielectric constant and the steric effects of finite ion size. Rather interestingly, the charge reversal is of high relevance to the overcharging of interfaces because the overwhelming interfacial association forces the coions closer to the surface due to their smaller size than the counterions. Upon the addition of a monovalent salt to the solution, the interfacial association with divalent counterions makes surface overcharging and charge reversal widely unaffected, in contrast to the prevailing notion that screening of surface charge of a homogeneous nature is determined by the competitive effects between size-exclusion effects and energetic contributions. Overall, the present work highlights that the complex interplay between the electrostatic and steric interactions should be coupled to the realistic character of surface charge to establish a faithful description of the overcharging and charge reversal at heterophase interfaces.

Piezoelectric modulation of surface voltage in GaN and AlGaN/GaN: charge screening effects and 2DEG

NASA Astrophysics Data System (ADS)

Wilson, Marshall; Schrayer, Bret; Savtchouk, Alexandre; Hillard, Bob; Lagowski, Jacek

2017-02-01

Surface voltage response to pulses of piezoelectric polarization is measured with a Kelvin-probe providing a unique means for investigation of the dynamics of polarization induced sheet charge and 2DEG. Combined with biasing of the surface with a corona-deposited charge from accumulation to deep depletion and corresponding non-contact C-V type characterization, the technique identifies surface band bending and interface traps as key factors that affect the magnitude and time decay of piezoelectric polarization. For 2DEG structures, surface potential pinning is observed when the 2DEG is fully populated. Pinning is released by negative corona charging to fully deplete the 2DEG. These results are consistent with the role of surface states. Presently demonstrated polarization modulation and wafer scale measurements shall impact the in-depth characterization and fundamental understanding of AlGaN/GaN 2DEG structures.

Computer simulations of dendrimer-polyelectrolyte complexes.

PubMed

Pandav, Gunja; Ganesan, Venkat

2014-08-28

We carry out a systematic analysis of static properties of the clusters formed by complexation between charged dendrimers and linear polyelectrolyte (LPE) chains in a dilute solution under good solvent conditions. We use single chain in mean-field simulations and analyze the structure of the clusters through radial distribution functions of the dendrimer, cluster size, and charge distributions. The effects of LPE length, charge ratio between LPE and dendrimer, the influence of salt concentration, and the dendrimer generation number are examined. Systems with short LPEs showed a reduced propensity for aggregation with dendrimers, leading to formation of smaller clusters. In contrast, larger dendrimers and longer LPEs lead to larger clusters with significant bridging. Increasing salt concentration was seen to reduce aggregation between dendrimers as a result of screening of electrostatic interactions. Generally, maximum complexation was observed in systems with an equal amount of net dendrimer and LPE charges, whereas either excess LPE or dendrimer concentrations resulted in reduced clustering between dendrimers.

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

Mironov, Alexey Yu.; Silevitch, Daniel M.; Proslier, Thomas

Three decades after the prediction of charge-vortex duality in the critical vicinity of the two-dimensional superconductor-insulator transition (SIT), one of the fundamental implications of this duality-the charge Berezinskii-Kosterlitz-Thouless (BKT) transition that should occur on the insulating side of the SIT-has remained unobserved. The dual picture of the process points to the existence of a superinsulating state endowed with zero conductance at finite temperature. Here, we report the observation of the charge BKT transition on the insulating side of the SIT in 10 nm thick NbTiN films, identified by the BKT critical behavior of the temperature and magnetic field dependent resistance,more » and map out the magnetic-field dependence of the critical temperature of the charge BKT transition. Finally, we ascertain the effects of the finite electrostatic screening length and its divergence at the magnetic field-tuned approach to the superconductor-insulator transition.« less

Salt induced reduction of lysozyme adsorption at charged interfaces

NASA Astrophysics Data System (ADS)

Göhring, Holger; Paulus, Michael; Salmen, Paul; Wirkert, Florian; Kruse, Theresa; Degen, Patrick; Stuhr, Susan; Rehage, Heinz; Tolan, Metin

2015-06-01

A study of lysozyme adsorption below a behenic acid membrane and at the solid-liquid interface between aqueous lysozyme solution and a silicon wafer in the presence of sodium chloride is presented. The salt concentration was varied between 1 mmol L-1 and 1000 mmol L-1. X-ray reflectivity data show a clear dependence of the protein adsorption on the salt concentration. Increasing salt concentrations result in a decreased protein adsorption at the interface until a complete suppression at high concentrations is reached. This effect can be attributed to a reduced attractive electrostatic interaction between the positively charged proteins and negatively charged surfaces by charge screening. The measurements at the solid-liquid interfaces show a transition from unoriented order of lysozyme in the adsorbed film to an oriented order with the short protein axis perpendicular to the solid-liquid interface with rising salt concentration.

The interplay between screening properties and colloid anisotropy: towards a reliable pair potential for disc-like charged particles.

PubMed

Agra, R; Trizac, E; Bocquet, L

2004-12-01

The electrostatic potential of a highly charged disc (clay platelet) in an electrolyte is investigated in detail. The corresponding non-linear Poisson-Boltzmann (PB) equation is solved numerically, and we show that the far-field behaviour (relevant for colloidal interactions in dilute suspensions) is exactly that obtained within linearized PB theory, with the surface boundary condition of a uniform potential. The latter linear problem is solved by a new semi-analytical procedure and both the potential amplitude (quantified by an effective charge) and potential anisotropy coincide closely within PB and linearized PB, provided the disc bare charge is high enough. This anisotropy remains at all scales; it is encoded in a function that may vary over several orders of magnitude depending on the azimuthal angle under which the disc is seen. The results allow to construct a pair potential for discs interaction, that is strongly orientation dependent.

On traveling-wave field-effect flow control for simultaneous induced-charge electroosmotic pumping and mixing in microfluidics: physical perspectives and theoretical analysis

NASA Astrophysics Data System (ADS)

Liu, Weiyu; Ren, Yukun; Tao, Ye; Li, Yanbo; Wu, Qisheng

2018-05-01

Since its first proposition at the end of the last century (Schasfoort et al 1999 Science 286 942-5), field-effect flow control at micrometer dimensions has attracted tremendous attention from the microfluidic community. Most previous research on this subject has mainly focused on enhancing the electroosmotic pump flow rate by introducing an additional in-phase counterionic charge across the diffusing screening cloud with external gate electrodes of static DC voltages. However, there is a flaw, namely that AC fields, which suppress undesirable electrochemical reactions, result in zero time-averaged flow. Starting from this point, we present herein a brand new approach to traveling-wave field-effect electroosmosis control from a theoretical point of view, in the context of a smart manipulation tool for the stratified liquid content of miniaturization systems. In the configuration of a traveling-wave flow field-effect transistor (TW-FFET), the field-induced out-of-phase Debye screening charge within the thin double layer originates from the forward propagation of a traveling potential wave along a discrete arrangement of external gating electrode arrays, which interacts actively with the horizontal standing-wave electric field imposed across the source-drain terminal. Since the voltage waves and induced free charge are all sinusoidal functions of the observation time, the net ICEO flow component can survive in a broad frequency range. Due to the action of the background AC electric field on the inhomogeneous counterionic charge induced at the solution/sidewall interface, asymmetric ICEO vortex patterns appear above the traveling-wave gate arrays, giving rise to simultaneous induced-charge electroosmotic pumping and mixing of fluidic samples. A mathematical model is then developed to numerically investigate the feasibility of TW-FFETs in electrokinetic microflow manipulation. A prototyping paradigm of fully electrokinetics-driven microfabricated fluidic networks in a cross shape is theoretically erected, with four sets of gating traveling-fields in perpendicular orientations, from which the resulting liquid mixture is obtainable at any one of the three outlet ports. Supported by mathematical analysis, our physical demonstration of the TW-FFET shows it has great potential to advance fully automated electroconvective sample treatment in modern micro total analytical systems.

DNA Immobilization and Hybridization Detection by the Intrinsic Molecular Charge Using Capacitive Field-Effect Sensors Modified with a Charged Weak Polyelectrolyte Layer.

PubMed

Bronder, Thomas S; Poghossian, Arshak; Scheja, Sabrina; Wu, Chunsheng; Keusgen, Michael; Mewes, Dieter; Schöning, Michael J

2015-09-16

Miniaturized setup, compatibility with advanced micro- and nanotechnologies, and ability to detect biomolecules by their intrinsic molecular charge favor the semiconductor field-effect platform as one of the most attractive approaches for the development of label-free DNA chips. In this work, a capacitive field-effect EIS (electrolyte-insulator-semiconductor) sensor covered with a layer-by-layer prepared, positively charged weak polyelectrolyte layer of PAH (poly(allylamine hydrochloride)) was used for the label-free electrical detection of DNA (deoxyribonucleic acid) immobilization and hybridization. The negatively charged probe single-stranded DNA (ssDNA) molecules were electrostatically adsorbed onto the positively charged PAH layer, resulting in a preferentially flat orientation of the ssDNA molecules within the Debye length, thus yielding a reduced charge-screening effect and a higher sensor signal. Each sensor-surface modification step (PAH adsorption, probe ssDNA immobilization, hybridization with complementary target DNA (cDNA), reducing an unspecific adsorption by a blocking agent, incubation with noncomplementary DNA (ncDNA) solution) was monitored by means of capacitance-voltage and constant-capacitance measurements. In addition, the surface morphology of the PAH layer was studied by atomic force microscopy and contact-angle measurements. High hybridization signals of 34 and 43 mV were recorded in low-ionic strength solutions of 10 and 1 mM, respectively. In contrast, a small signal of 4 mV was recorded in the case of unspecific adsorption of fully mismatched ncDNA. The density of probe ssDNA and dsDNA molecules as well as the hybridization efficiency was estimated using the experimentally measured DNA immobilization and hybridization signals and a simplified double-layer capacitor model. The results of field-effect experiments were supported by fluorescence measurements, verifying the DNA-immobilization and hybridization event.

Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: a Monte Carlo simulation study in the Debye-Hückel approximation.

PubMed

Truzzolillo, D; Bordi, F; Sciortino, F; Sennato, S

2010-07-14

We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto oppositely charged colloidal spheres, dispersed in an electrolyte solution. In our simulations the bending energy between adjacent monomers is small compared to the electrostatic energy, and the chains, once adsorbed, do not exchange with the solution, although they rearrange on the particles surface to accommodate further adsorbing chains or due to the electrostatic interaction with neighbor complexes. Rather unexpectedly, when two interacting particles approach each other, the rearrangement of the surface charge distribution invariably produces antiparallel dipolar doublets that invert their orientation at the isoelectric point. These findings clearly rule out a contribution of dipole-dipole interactions to the observed attractive interaction between the complexes, pointing out that such suspensions cannot be considered dipolar fluids. On varying the ionic strength of the electrolyte, we find that a screening length kappa(-1), short compared with the size of the colloidal particles, is required in order to observe the attraction between like-charged complexes due to the nonuniform distribution of the electric charge on their surface ("patch attraction"). On the other hand, by changing the polyelectrolyte/particle charge ratio xi(s), the interaction between like-charged polyelectrolyte-decorated particles, at short separations, evolves from purely repulsive to strongly attractive. Hence, the effective interaction between the complexes is characterized by a potential barrier, whose height depends on the net charge and on the nonuniformity of their surface charge distribution.

Long-range electrostatic screening in ionic liquids

PubMed Central

Gebbie, Matthew A.; Dobbs, Howard A.; Valtiner, Markus; Israelachvili, Jacob N.

2015-01-01

Electrolyte solutions with high concentrations of ions are prevalent in biological systems and energy storage technologies. Nevertheless, the high interaction free energy and long-range nature of electrostatic interactions makes the development of a general conceptual picture of concentrated electrolytes a significant challenge. In this work, we study ionic liquids, single-component liquids composed solely of ions, in an attempt to provide a novel perspective on electrostatic screening in very high concentration (nonideal) electrolytes. We use temperature-dependent surface force measurements to demonstrate that the long-range, exponentially decaying diffuse double-layer forces observed across ionic liquids exhibit a pronounced temperature dependence: Increasing the temperature decreases the measured exponential (Debye) decay length, implying an increase in the thermally driven effective free-ion concentration in the bulk ionic liquids. We use our quantitative results to propose a general model of long-range electrostatic screening in ionic liquids, where thermally activated charge fluctuations, either free ions or correlated domains (quasiparticles), take on the role of ions in traditional dilute electrolyte solutions. This picture represents a crucial step toward resolving several inconsistencies surrounding electrostatic screening and charge transport in ionic liquids that have impeded progress within the interdisciplinary ionic liquids community. More broadly, our work provides a previously unidentified way of envisioning highly concentrated electrolytes, with implications for diverse areas of inquiry, ranging from designing electrochemical devices to rationalizing electrostatic interactions in biological systems. PMID:26040001

Transport properties of bilayer graphene due to charged impurity scattering: Temperature-dependent screening and substrate effects

NASA Astrophysics Data System (ADS)

Linh, Dang Khanh; Khanh, Nguyen Quoc

2018-03-01

We calculate the zero-temperature conductivity of bilayer graphene (BLG) impacted by Coulomb impurity scattering using four different screening models: unscreened, Thomas-Fermi (TF), overscreened and random phase approximation (RPA). We also calculate the conductivity and thermal conductance of BLG using TF, zero- and finite-temperature RPA screening functions. We find large differences between the results of the models and show that TF and finite-temperature RPA give similar results for diffusion thermopower Sd. Using the finite-temperature RPA, we calculate temperature and density dependence of Sd in BLG on SiO2, HfO2 substrates and suspended BLG for different values of interlayer distance c and distance between the first layer and the substrate d.

Cost-effective analysis of screening for biliary atresia with the stool color card.

PubMed

Mogul, Douglas; Zhou, Mo; Intihar, Paul; Schwarz, Kathleen; Frick, Kevin

2015-01-01

Biliary atresia (BA) is the leading cause of pediatric end-stage liver disease and liver transplantation in the United States. Early diagnosis leads to improved outcomes, but diagnosis is often delayed, leading to increased rates of transplantation and mortality. A Markov model was developed to simulate the natural history and transplant-related outcomes of patients with BA in a US cohort studied for 20 years. Data regarding proportions of individuals in different health states, including transplant and death, were obtained from published literature. Costs were derived from the literature and the Johns Hopkins database of charges using the cost-to-charge ratio. Strategy A represented the status quo and assumed no screening. Strategy B used nationwide screening with the stool color card developed by the Taiwan Health Bureau. The cost associated with both strategies was compared with the number of life-years gained, deaths, and the number of transplants for a 20-year interval. A dominant strategy was one that was associated with lower cost alongside improved outcomes, including increases in life-years gained, reductions in number of deaths, and reductions in number of transplants. One-way and probabilistic sensitivity analyses were performed. In strategy A, the 20-year cost was $142,479,725 with 3702 life-years, 74 deaths and 158 liver transplants. For strategy B, the cost was $133,893,563 with 3731.7 life-years, 71 deaths and 147 liver transplants. There was a >97% probability that screening with the stool color card would be cost saving and associated with an increase in life-years gained. Among all parameters, only stool color card specificity was associated with the potential for screening to no longer be cost saving. Compared with no screening, screening with the stool color card is a dominant strategy associated with lower costs and better outcomes. These findings suggest that screening with the stool color card could be an important, economically feasible strategy for improving outcomes in BA in the United States.

The limited swelling of montmorillonite

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

Helmy, A.K.

1998-11-01

The attraction forces responsible for the occurrence of limited swelling of montmorillonite having divalent counterions were evaluated from (a) the electrostatic attraction between the negative charges of one surface and the effective charges of the counterions of the other interlayer surface and (b) van der Waals attraction between the two interlayer surfaces. Both methods of calculation almost account for the force required to maintain limited swelling of the clay. It is found that a Hamaker constant of 2.25 {times} 10{sup {minus}13} erg in place of 2.72 {times} 10{sup {minus}13} erg and a counterion charge screening factor of 0.82[1 {minus} exp({minus}{kappa}{chi})]more » in place of [1 {minus} exp({minus}{kappa}{chi})] reproduce the true value of the attraction force.« less

A method to restrain the charging effect on an insulating substrate in high energy electron beam lithography

NASA Astrophysics Data System (ADS)

Mingyan, Yu; Shirui, Zhao; Yupeng, Jing; Yunbo, Shi; Baoqin, Chen

2014-12-01

Pattern distortions caused by the charging effect should be reduced while using the electron beam lithography process on an insulating substrate. We have developed a novel process by using the SX AR-PC 5000/90.1 solution as a spin-coated conductive layer, to help to fabricate nanoscale patterns of poly-methyl-methacrylate polymer resist on glass for phased array device application. This method can restrain the influence of the charging effect on the insulating substrate effectively. Experimental results show that the novel process can solve the problems of the distortion of resist patterns and electron beam main field stitching error, thus ensuring the accuracy of the stitching and overlay of the electron beam lithography system. The main characteristic of the novel process is that it is compatible to the multi-layer semiconductor process inside a clean room, and is a green process, quite simple, fast, and low cost. It can also provide a broad scope in the device development on insulating the substrate, such as high density biochips, flexible electronics and liquid crystal display screens.

A computer model of solar panel-plasma interactions

NASA Technical Reports Server (NTRS)

Cooke, D. L.; Freeman, J. W.

1980-01-01

High power solar arrays for satellite power systems are presently being planned with dimensions of kilometers, and with tens of kilovolts distributed over their surface. Such systems face many plasma interaction problems, such as power leakage to the plasma, particle focusing, and anomalous arcing. These effects cannot be adequately modeled without detailed knowledge of the plasma sheath structure and space charge effects. Laboratory studies of 1 by 10 meter solar array in a simulated low Earth orbit plasma are discussed. The plasma screening process is discussed, program theory is outlined, and a series of calibration models is presented. These models are designed to demonstrate that PANEL is capable of accurate self consistant space charge calculations. Such models include PANEL predictions for the Child-Langmuir diode problem.

Correlated electron-hole mechanism for molecular doping in organic semiconductors

NASA Astrophysics Data System (ADS)

Li, Jing; D'Avino, Gabriele; Pershin, Anton; Jacquemin, Denis; Duchemin, Ivan; Beljonne, David; Blase, Xavier

2017-07-01

The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body ab initio methods accounting for environmental screening effects, and a carefully parametrized model Hamiltonian. We demonstrate that while the acceptor level lies very deep in the gap, the inclusion of electron-hole interactions strongly stabilizes dopant-semiconductor charge transfer states and, together with spin statistics and structural relaxation effects, rationalize the possibility for room-temperature dopant ionization. Our findings reconcile available experimental data, shedding light on the partial vs. full charge transfer scenario discussed in the literature, and question the relevance of the standard classification in shallow or deep impurity levels prevailing for inorganic semiconductors.

TREDI: A self consistent three-dimensional integration scheme for RF-gun dynamics based on the Lienard-Wiechert potentials formalism

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

Giannessi, Luca; Quattromini, Marcello

1997-06-01

We describe the model for the simulation of charged beam dynamics in radiofrequency injectors used in the three dimensional code TREDI, where the inclusion of space charge fields is obtained by means of the Lienard-Wiechert retarded potentials. The problem of charge screening is analyzed in covariant form and some general recipes for charge assignment and noise reduction are given.

FAST TRACK COMMUNICATION: Oscillation structures in elastic and electron capture cross sections for H+-H collisions in Debye plasmas

NASA Astrophysics Data System (ADS)

Wu, Y.; Wang, J. G.; Krstic, P. S.; Janev, R. K.

2010-10-01

We find that the number of vibrational states in the ground potential of a H2+ molecular ion embedded in the Debye plasma and the number of Regge oscillations in the resonant charge transfer cross section of the H+ + H collision system in the plasma are quasi-conserved when the Debye radius D is larger than 1.4a0. The elastic and resonant charge transfer processes in the H+ + H collision have been studied in the 0.1 meV-100 eV collision energy range for a wide range of Debye radii using a highly accurate calculation based on the modified ab initio multireference configuration interaction code. Remarkable plasma screening effects have been found in both the molecular structure and the collision dynamics of this system. Shape resonances, Regge and glory oscillations have been found in the integral cross sections in the considered energy range even for strong interaction screening, showing their ubiquitous nature.

Study of dust particle charging in weakly ionized inert gases taking into account the nonlocality of the electron energy distribution function

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

Filippov, A. V., E-mail: fav@triniti.ru; Dyatko, N. A.; Kostenko, A. S.

2014-11-15

The charging of dust particles in weakly ionized inert gases at atmospheric pressure has been investigated. The conditions under which the gas is ionized by an external source, a beam of fast electrons, are considered. The electron energy distribution function in argon, krypton, and xenon has been calculated for three rates of gas ionization by fast electrons: 10{sup 13}, 10{sup 14}, and 10{sup 15} cm{sup −1}. A model of dust particle charging with allowance for the nonlocal formation of the electron energy distribution function in the region of strong plasma quasi-neutrality violation around the dust particle is described. The nonlocalitymore » is taken into account in an approximation where the distribution function is a function of only the total electron energy. Comparative calculations of the dust particle charge with and without allowance for the nonlocality of the electron energy distribution function have been performed. Allowance for the nonlocality is shown to lead to a noticeable increase in the dust particle charge due to the influence of the group of hot electrons from the tail of the distribution function. It has been established that the screening constant virtually coincides with the smallest screening constant determined according to the asymptotic theory of screening with the electron transport and recombination coefficients in an unperturbed plasma.« less

Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge

NASA Astrophysics Data System (ADS)

Kumar, Ashutosh; Zhang, Kam Y. J.

2012-05-01

SAMPL3 fragment based virtual screening challenge provides a valuable opportunity for researchers to test their programs, methods and screening protocols in a blind testing environment. We participated in SAMPL3 challenge and evaluated our virtual fragment screening protocol, which involves RosettaLigand as the core component by screening a 500 fragments Maybridge library against bovine pancreatic trypsin. Our study reaffirmed that the real test for any virtual screening approach would be in a blind testing environment. The analyses presented in this paper also showed that virtual screening performance can be improved, if a set of known active compounds is available and parameters and methods that yield better enrichment are selected. Our study also highlighted that to achieve accurate orientation and conformation of ligands within a binding site, selecting an appropriate method to calculate partial charges is important. Another finding is that using multiple receptor ensembles in docking does not always yield better enrichment than individual receptors. On the basis of our results and retrospective analyses from SAMPL3 fragment screening challenge we anticipate that chances of success in a fragment screening process could be increased significantly with careful selection of receptor structures, protein flexibility, sufficient conformational sampling within binding pocket and accurate assignment of ligand and protein partial charges.

Survey of ecotoxicologically-relevant reproductive endpoint coverage within the ECOTOX database across ToxCast ER agonists (ASCCT)

EPA Science Inventory

The U.S. EPA’s Endocrine Disruptor Screening Program (EDSP) has been charged with screening thousands of chemicals for their potential to affect the endocrine systems of humans and wildlife. In vitro high throughput screening (HTS) assays have been proposed as a way to prioritize...

Operation of a 500 MHz high temperature superconducting NMR: towards an NMR spectrometer operating beyond 1 GHz.

PubMed

Yanagisawa, Y; Nakagome, H; Tennmei, K; Hamada, M; Yoshikawa, M; Otsuka, A; Hosono, M; Kiyoshi, T; Takahashi, M; Yamazaki, T; Maeda, H

2010-04-01

We have begun a project to develop an NMR spectrometer that operates at frequencies beyond 1 GHz (magnetic field strength in excess of 23.5 T) using a high temperature superconductor (HTS) innermost coil. As the first step, we developed a 500 MHz NMR with a Bi-2223 HTS innermost coil, which was operated in external current mode. The temporal magnetic field change of the NMR magnet after the coil charge was dominated by (i) the field fluctuation due to a DC power supply and (ii) relaxation in the screening current in the HTS tape conductor; effect (i) was stabilized by the 2H field-frequency lock system, while effect (ii) decreased with time due to relaxation of the screening current induced in the HTS coil and reached 10(-8)(0.01 ppm)/h on the 20th day after the coil charge, which was as small as the persistent current mode of the NMR magnet. The 1D (1)H NMR spectra obtained by the 500 MHz LTS/HTS magnet were nearly equivalent to those obtained by the LTS NMR magnet. The 2D-NOESY, 3D-HNCO and 3D-HNCACB spectra were achieved for ubiquitin by the 500 MHz LTS/HTS magnet; their quality was closely equivalent to that achieved by a conventional LTS NMR. Based on the results of numerical simulation, the effects of screening current-induced magnetic field changes are predicted to be harmless for the 1.03 GHz NMR magnet system. 2010 Elsevier Inc. All rights reserved.

Screening and transport in 2D semiconductor systems at low temperatures

PubMed Central

Das Sarma, S.; Hwang, E. H.

2015-01-01

Low temperature carrier transport properties in 2D semiconductor systems can be theoretically well-understood within RPA-Boltzmann theory as being limited by scattering from screened Coulomb disorder arising from random quenched charged impurities in the environment. In this work, we derive a number of analytical formula, supported by realistic numerical calculations, for the relevant density, mobility, and temperature range where 2D transport should manifest strong intrinsic (i.e., arising purely from electronic effects) metallic temperature dependence in different semiconductor materials arising entirely from the 2D screening properties, thus providing an explanation for why the strong temperature dependence of the 2D resistivity can only be observed in high-quality and low-disorder 2D samples and also why some high-quality 2D materials manifest much weaker metallicity than other materials. We also discuss effects of interaction and disorder on the 2D screening properties in this context as well as compare 2D and 3D screening functions to comment why such a strong intrinsic temperature dependence arising from screening cannot occur in 3D metallic carrier transport. Experimentally verifiable predictions are made about the quantitative magnitude of the maximum possible low-temperature metallicity in 2D systems and the scaling behavior of the temperature scale controlling the quantum to classical crossover. PMID:26572738

Elastic scattering of X-rays and gamma rays by 2S electrons in ions and neutral atoms

NASA Astrophysics Data System (ADS)

Costescu, A.; Spânulescu, S.; Stoica, C.

2012-08-01

The nonrelativistic limit of Rayleigh scattering amplitude on 2s electrons of neutral and partially ionized atoms is obtained by making use of the Green Function method. The result takes into consideration the retardation, relativistic kinematics and screening effects. The spurious singularities introduced by the retardation in a nonrelativistic approach are cancelled by the relativistic kinematics. For neutral and partially ionized atoms, a screening model is considered with an effective charge obtained by fitting the Hartree-Fock charge distribution with pure Coulombian wave functions corresponding to a central potential of a nucleus with Zeff as the atomic number. The total cross section of the photoeffect on the 2s electrons is also calculated from the imaginary part of the forward scattering amplitude by means of the optical theorem. The numerical results obtained are in a good agreement (10%) with the ones obtained by Kissell for the Rayleigh amplitude and by Scofield for the Photoeffect total cross section on the 2s electrons, for atoms with atomic number 18 ≤ Z ≤ 92 and photon energies ω≤αZm. (α=1/137,... is the fine structure constant, m is the electron mass).

Transient charge-masking effect of applied voltage on electrospinning of pure chitosan nanofibers from aqueous solutions.

PubMed

Terada, Dohiko; Kobayashi, Hisatoshi; Zhang, Kun; Tiwari, Ashutosh; Yoshikawa, Chiaki; Hanagata, Nobutaka

2012-02-01

The processing of a polyelectrolyte (whose functionality is derived from its ionized functional groups) into a nanofiber may improve its functionality and yield multiple functionalities. However, the electrospinning of nanofibers from polyelectrolytes is imperfect because polyelectrolytes differ considerably from neutral polymers in their rheological properties. In our study, we attempt to solve this problem by applying a voltage of opposite polarity to charges on a polyelectrolyte. The application of this 'countervoltage' can temporarily mask or screen a specific rheological property of the polyelectrolyte, making it behave as a neutral polymer. This approach can significantly contribute to the development of new functional nanofiber materials.

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported.

Theory of linear sweep voltammetry with diffuse charge: Unsupported electrolytes, thin films, and leaky membranes

NASA Astrophysics Data System (ADS)

Yan, David; Bazant, Martin Z.; Biesheuvel, P. M.; Pugh, Mary C.; Dawson, Francis P.

2017-03-01

Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an electroneutral supported electrolyte. In this paper, we provide a comprehensive mathematical theory of voltammetry in electrochemical cells with unsupported electrolytes and for other situations where diffuse charge effects play a role, and present analytical and simulated solutions of the time-dependent Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions for a 1:1 electrolyte and a simple reaction. Using these solutions, we construct theoretical and simulated current-voltage curves for liquid and solid thin films, membranes with fixed background charge, and cells with blocking electrodes. The full range of dimensionless parameters is considered, including the dimensionless Debye screening length (scaled to the electrode separation), Damkohler number (ratio of characteristic diffusion and reaction times), and dimensionless sweep rate (scaled to the thermal voltage per diffusion time). The analysis focuses on the coupling of Faradaic reactions and diffuse charge dynamics, although capacitive charging of the electrical double layers is also studied, for early time transients at reactive electrodes and for nonreactive blocking electrodes. Our work highlights cases where diffuse charge effects are important in the context of voltammetry, and illustrates which regimes can be approximated using simple analytical expressions and which require more careful consideration.

Beam efflux measurements

NASA Technical Reports Server (NTRS)

Komatsu, G. K.; Stellen, J. M., Jr.

1976-01-01

Measurements have been made of the high energy thrust ions, (Group I), high angle/high energy ions (Group II), and high angle/low energy ions (Group IV) of a mercury electron bombardment thruster in the angular divergence range from 0 deg to greater than 90 deg. The measurements have been made as a function of thrust ion current, propellant utilization efficiency, bombardment discharge voltage, screen and accelerator grid potential (accel-decel ratio) and neutralizer keeper potential. The shape of the Group IV (charge exchange) ion plume has remained essentially fixed within the range of variation of the engine operation parameters. The magnitude of the charge exchange ion flux scales with thrust ion current, for good propellant utilization conditions. For fixed thrust ion current, charge exchange ion flux increases for diminishing propellant utilization efficiency. Facility effects influence experimental accuracies within the range of propellant utilization efficiency used in the experiments. The flux of high angle/high energy Group II ions is significantly diminished by the use of minimum decel voltages on the accelerator grid. A computer model of charge exchange ion production and motion has been developed. The program allows computation of charge exchange ion volume production rate, total production rate, and charge exchange ion trajectories for "genuine" and "facilities effects" particles. In the computed flux deposition patterns, the Group I and Group IV ion plumes exhibit a counter motion.

Line of charges in electrolyte solution near a half-space I. Counterion condensation.

PubMed

Tang, Tian; Jagota, Anand; Hui, Chung-Yuen

2006-07-15

The effect of a half-space on counterion condensation around a line of charges in electrolyte solution is examined in the framework of Debye-Hückel electrostatics. The half-space substrate is allowed to be a conductor, a dielectric, or a semiconductor. Counterions are predicted to be released completely as the line of charges approaches a conducting substrate. When it approaches a dielectric substrate, depending on the ratio of solvent to substrate dielectric constant, there are three possibilities: (1) epsilon(sol)/epsilon(sub) < 1; the counterions are partially (or completely) released; (2) epsilon(sol)/epsilon(sub) = 1; the amount of condensation remains unchanged; and (3) epsilon(sol)/epsilon(sub) > 1; more counterions condense. Depending on the relative magnitude of screening lengths in the semiconductor and in the solution, its effect on condensation follows either that of a metal or that of a dielectric. For the case of a moderately doped silicon substrate, condensation is predicted to be similar to that for a dielectric.

Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models.

PubMed

Leontyev, Igor V; Stuchebrukhov, Alexei A

2014-07-07

Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids, TIPnP-type models of water, protein force fields, and others, where interactions and dynamics of inherently polarizable species can be accurately described by nonpolarizable models. To describe electrostatic interactions, the effective charges of simple ionic liquids are obtained by scaling the actual charges of ions by a factor of 1/√(ε(el)), which is due to electronic polarization screening effect; the scaling factor of neutral species is more complicated. Here, using several theoretical models, we examine how exactly the scaling factors appear in theory, and how, and under what conditions, polarizable Hamiltonians are reduced to nonpolarizable ones. These models allow one to trace the origin of the scaling factors, determine their values, and obtain important insights on the nature of polarizable interactions in condensed matter systems.

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1984-01-01

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Far Infrared and Electrical Transport Studies of Oxide - Charge - Induced Localized States in a Model Two-Dimensional System.

NASA Astrophysics Data System (ADS)

Glaser, Evan R.

Far-infrared measurements of intersubband absorption spectra and dc electrical transport studies of n-inversion layers in (100) Si. Metal-Oxide-Semiconductor-Field-Effect-Transistors (MOSFETs) with mobile positive ions in the oxide are performed at temperatures between 1.7 and 80K. The results provide evidence for the existence of impurity bands and for screening of these localized states in this quasi two-dimensional electronic system. The properties of the elec- tronic states in the sub-micron (<10('-6)m) conducting layer of the MOS devices are probed in detail by conductance, capacitance and trans- conductance measurements and by optical absorption measure- ments with the aid of a Far-Infrared Fourier Transform Spectrometer. Data are obtained with positive oxide charge density as a parameter, varied by the drifting at room temperature of controlled amounts of. positive ions ((DELTA)N(,ox)) to the oxide-semiconductor interface (1.3 x 10('11) (LESSTHEQ) (DELTA)N(,ox) (LESSTHEQ) 7.0 x 10('11) cm('-2)) in the presence of positive gate voltages. (3-7V). In addition, high mobility devices in which no positive impurity ions had been purposely introduced are investigated to provide a basis for comparison with the corresponding results from poor mobil- ity devices. Studies are carried out for a wide range of net interfacial. oxide charge densities (2 x 10('10) cm('-2) (LESSTHEQ) N(,ox) (LESSTHEQ) 1 x 10('12) cm('-2)), and substrate source bias voltages (-9V (LESSTHEQ) V(,S) (LESSTHEQ) 1V) with the goal of. attaining a better understanding of the nature of localization effects (e.g., two-dimensional carrier localization), interface scattering, and many-body Coulombic interactions (e.g., screening effects) in these structures. The present measurements provide evidence for the existence of impurity bands and long band tails at low electron densities (n(,s) (LESSTHEQ) N(,ox)) associated with subbands due to both the inequivalent conduction-band valleys and for screening of these. localized states at high electron densities (n(,s) >(, )N(,ox)). In addition, at high inversion layer electron densities the intersubband resonance linewidths at 4.2K as a function of positive oxide charge density are found to be correlated with the corresponding scattering rates determined from the low temperature effective mobilities. The results of these studies are compared with recent experimental investigations of this and similar systems and with predictions of available theoretical models.

Excitonic instability in optically pumped three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Pertsova, Anna; Balatsky, Alexander V.

2018-02-01

Recently it was suggested that transient excitonic instability can be realized in optically pumped two-dimensional (2D) Dirac materials (DMs), such as graphene and topological insulator surface states. Here we discuss the possibility of achieving a transient excitonic condensate in optically pumped three-dimensional (3D) DMs, such as Dirac and Weyl semimetals, described by nonequilibrium chemical potentials for photoexcited electrons and holes. Similar to the equilibrium case with long-range interactions, we find that for pumped 3D DMs with screened Coulomb potential two possible excitonic phases exist, an excitonic insulator phase and the charge density wave phase originating from intranodal and internodal interactions, respectively. In the pumped case, the critical coupling for excitonic instability vanishes; therefore the two phases coexist for arbitrarily weak coupling strengths. The excitonic gap in the charge density wave phase is always the largest one. The competition between screening effects and the increase of the density of states with optical pumping results in a rich phase diagram for the transient excitonic condensate. Based on the static theory of screening, we find that under certain conditions the value of the dimensionless coupling constant screening in 3D DMs can be weaker than in 2D DMs. Furthermore, we identify the signatures of the transient excitonic condensate that could be probed by scanning tunneling spectroscopy, photoemission, and optical conductivity measurements. Finally, we provide estimates of critical temperatures and excitonic gaps for existing and hypothetical 3D DMs.

Simulating the thermodynamics of charging in weak polyelectrolytes: the Debye-Hückel limit

NASA Astrophysics Data System (ADS)

Rathee, Vikramjit S.; Sikora, Benjamin J.; Sidky, Hythem; Whitmer, Jonathan K.

2018-01-01

The coil-globule transition in weak (annealed) polyelectrolytes involves a subtle balance of pH, charge strength, and solvation forces. In this work, we utilize a coarse-grained hybrid grand-canonical Monte Carlo and molecular dynamics approach to explore the swelling behavior of weak linear and star polyelectrolytes under different ionic screening conditions and pH. Importantly, we are able to quantify topology-dependent effects in charging which arise at the core of star polymers. Our results are suggestive of suppression of charging in star weak polyelectrolytes in comparison to linear weak polyelectrolytes. Furthermore, we characterize the coil-globule transition in linear and star weak polyelectrolyte through expanded ensemble density-of-states simulations which suggest a change from a first order to second order phase transition moving from linear to star polyelectrolytes. Lastly, we characterize the inhomogeneous charging across the weak star polyelectrolyte through observed shifts in {{Δ }}{{{pK}}}{{o}}, and compare with experimental work. We discuss these results in relation to surfaces functionalized by weak polyelectrolyte brushes and weak polyelectrolyte-based drug delivery applications.

Debye screening and a Thomas - Fermi model of a dyonic atom in a two potential theory of electromagnetism

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

Wolf, C.

1993-02-01

We study the screening of a central Abelian dyon by a surrounding dyon cloud in a two potential theory of electromagnetism. A generalized formula for the Debye screening length is obtained and a Thomas - Fermi Model for a charged cloud surrounding a central Dyonic Core is studied. 20 refs.

Energy deposition of heavy ions in the regime of strong beam-plasma correlations.

PubMed

Gericke, D O; Schlanges, M

2003-03-01

The energy loss of highly charged ions in dense plasmas is investigated. The applied model includes strong beam-plasma correlation via a quantum T-matrix treatment of the cross sections. Dynamic screening effects are modeled by using a Debye-like potential with a velocity dependent screening length that guarantees the known low and high beam velocity limits. It is shown that this phenomenological model is in good agreement with simulation data up to very high beam-plasma coupling. An analysis of the stopping process shows considerably longer ranges and a less localized energy deposition if strong coupling is treated properly.

Effect of ultraviolet light on fatigue of lead zirconate titanate thin-film capacitors

NASA Astrophysics Data System (ADS)

Lee, J.; Esayan, S.; Safari, A.; Ramesh, R.

1994-07-01

Fatigue of Pb(Zr0.52Ti0.48)O3 (PZT) thin-film capacitors was studied under UV light (He-Cd laser, λ=325 nm). The remanent polarization of the PZT film capacitors increased upon light illumination. Fatigue resistance was also improved under UV light. During fatigue test, the change in polarization of PZT films upon UV light illumination increased gradually with cycling. These results were examined within the framework of the polarization screening model, which is suggested as an essential process for fatigue. This leads to a conclusion that more charged defects are involved in the fatigue process through internal screening of polarization.

[Medical and economic evaluation of donated blood screening for hepatitis C and non-A, non-B, non-C hepatitis].

PubMed

Vergnon, P; Colin, C; Jullien, A M; Bory, E; Excoffier, S; Matillon, Y; Trepo, C

1996-01-01

The aim of this study was to evaluate the cost of hepatitis C and non-A non-B non-C screening strategy in donated blood, currently used in French transfusion centres and to assess the effect in the blood transfusion centres according to the prevalence of the disease and the intrinsec values of tests. This screening strategy was based on alanine aminotransferase assay, and HBc and HCV antibodies detection. In 1993, a survey was conducted in 26 French transfusion centers to estimate the costs of the screening strategy currently used. Average expenditure on diagnostic sets, equipment, staff and administration charges for hepatitis C and non-A non-B non-C screening were calculated. From these results, we estimated the cost of the previous strategy which did not involve HCV antibody testing, so as to determine the incremental cost between the two strategies. We used clinical decision analysis and sensitivity analysis to estimate the incremental cost-effectiveness ratio with data gathered from the literature and examine the impact on blood transfusion centre. Implemented for 100,000 volunteer blood donations, the incremental cost of the new strategy was FF 2,566,111 (1992) and the marginal effectiveness was 180 additional infected donations detected. The sensitivity analysis showed the major influence of infection prevalence in donated blood on the incremental cost-effectiveness ratio: the lower the prevalence, the higher the cost-effectiveness ratio per contaminated blood product avoided.

Photosensitive space charge limited current in screen printed CdTe thin films

NASA Astrophysics Data System (ADS)

Vyas, C. U.; Pataniya, Pratik; Zankat, Chetan K.; Patel, Alkesh B.; Pathak, V. M.; Patel, K. D.; Solanki, G. K.

2018-05-01

Group II-VI Compounds have emerged out as most suitable in the class of photo sensitive material. They represent a strong position in terms of their applications in the field of detectors as well as photo voltaic devices. Cadmium telluride is the prime member of this Group, because of high acceptance of this material as active component in opto-electronic devices. In this paper we report preparation and characterization of CdTe thin films by using a most economical screen printing technique in association with sintering at 510°C temperature. Surface morphology and smoothness are prime parameters of any deposited to be used as an active region of devices. Thus, we studied of the screen printed thin film by means of atomic force microscopy (AFM) and scanning electron microscopy (SEM) for this purpose. However, growth processes induced intrinsic defects in fabricated films work as charge traps and affect the conduction process significantly. So the conduction mechanism of deposited CdTe thin film is studied under dark as well as illuminated conditions. It is found that the deposited films showed the space charge limited conduction (SCLC) mechanism and hence various parameters of space charge limited conduction (SCLC) of CdTe film were evaluated and discussed and the photo responsive resistance is also presented in this paper.

A monitoring system based on electric vehicle three-stage wireless charging

NASA Astrophysics Data System (ADS)

Hei, T.; Liu, Z. Z.; Yang, Y.; Hongxing, CHEN; Zhou, B.; Zeng, H.

2016-08-01

An monitoring system for three-stage wireless charging was designed. The vehicle terminal contained the core board which was used for battery information collection and charging control and the power measurement and charging control core board was provided at the transmitting terminal which communicated with receiver by Bluetooth. A touch-screen display unit was designed based on MCGS (Monitor and Control Generated System) to simulate charging behavior and to debug the system conveniently. The practical application shown that the system could be stable and reliable, and had a favorable application foreground.

Depth profile of halide anions under highly charged biological membrane

NASA Astrophysics Data System (ADS)

Sung, Woongmo; Wang, Wenjie; Lee, Jonggwan; Vaknin, David; Kim, Doseok

2015-03-01

Halide ion (Cl- and I-) distribution under a cationic Langmuir monolayer consisting of 1,2-dipalmitoyl-3 trimethylammonium-propane (DPTAP) molecules was investigated by vibrational sum-frequency generation (VSFG) and X-ray spectroscopy. From VSFG spectra, it was observed that large halide anions (I-) screen surface charge more efficiently so that interfacial water alignment becomes more randomized. On the other hand, number density of ions directly measured by X-ray fluorescence spectroscopy at grazing incidence angle reveals that the ion densities within 6 ~ 8 nm are the same for both I- and Cl-. Since the observed ion densities in both cases are almost equal to the charge density of the DPTAP monolayer, we propose that larger halide anions are attracted closer to the surface making direct binding with the charged headgroups of the molecules in the monolayer, accomplishing charge neutrality in short distance. This direct adsorption of anions also disturbs the monolayer structure both in terms of the conformation of alkyl chains and the vertical configuration of the monolayer, with iodine having the stronger effect. Our study shows that the length scale that ions neutralize a charged interface varies significantly and specifically even between monovalent ions.

SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.

PubMed

Schmit, Jeremy D; Kariyawasam, Nilusha L; Needham, Vince; Smith, Paul E

2018-04-10

An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration as inputs. We show that the most commonly used method for adding salt to a simulation results in an effective salt concentration that is too high. These findings are confirmed using simulations of lysozyme. We have established a web server where these calculations can be readily performed to aid simulation setup.

Phase diagram, correlation gap, and critical properties of the coulomb glass.

PubMed

Goethe, Martin; Palassini, Matteo

2009-07-24

We investigate the lattice Coulomb glass model in three dimensions via Monte Carlo simulations. No evidence for an equilibrium glass phase is found down to very low temperatures, although the correlation length increases rapidly near T = 0. A charge-ordered phase exists at low disorder. The transition to this phase is consistent with the random field Ising universality class, which shows that the interaction is effectively screened at moderate temperature. For large disorder, the single-particle density of states near the Coulomb gap satisfies the scaling relation g(epsilon, T) = T;{delta}f(|epsilon|/T) with delta = 2.01 +/- 0.05 in agreement with the prediction of Efros and Shklovskii. For decreasing disorder, a crossover to a larger effective exponent occurs due to the proximity of the charge-ordered phase.

Non-contact, non-destructive, quantitative probing of interfacial trap sites for charge carrier transport at semiconductor-insulator boundary

NASA Astrophysics Data System (ADS)

Choi, Wookjin; Miyakai, Tomoyo; Sakurai, Tsuneaki; Saeki, Akinori; Yokoyama, Masaaki; Seki, Shu

2014-07-01

The density of traps at semiconductor-insulator interfaces was successfully estimated using microwave dielectric loss spectroscopy with model thin-film organic field-effect transistors. The non-contact, non-destructive analysis technique is referred to as field-induced time-resolved microwave conductivity (FI-TRMC) at interfaces. Kinetic traces of FI-TRMC transients clearly distinguished the mobile charge carriers at the interfaces from the immobile charges trapped at defects, allowing both the mobility of charge carriers and the number density of trap sites to be determined at the semiconductor-insulator interfaces. The number density of defects at the interface between evaporated pentacene on a poly(methylmethacrylate) insulating layer was determined to be 1012 cm-2, and the hole mobility was up to 6.5 cm2 V-1 s-1 after filling the defects with trapped carriers. The FI-TRMC at interfaces technique has the potential to provide rapid screening for the assessment of interfacial electronic states in a variety of semiconductor devices.

Ion-ion correlations across and between electrified graphene layers

NASA Astrophysics Data System (ADS)

Mendez-Morales, Trinidad; Burbano, Mario; Haefele, Matthieu; Rotenberg, Benjamin; Salanne, Mathieu

2018-05-01

When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In particular, ions of the same charge can approach at close contact, leading to the formation of a superionic state. The impact of an electrified surface placed between two liquid phases is much less understood. Here we simulate a full supercapacitor made of the 1-butyl-3-methylimidazolium hexafluorophosphate and nanoporous graphene electrodes, with varying distances between the graphene sheets. The electrodes are held at constant potential by allowing the carbon charges to fluctuate. Under strong confinement conditions, we show that ions of the same charge tend to adsorb in front of each other across the graphene plane. These correlations are allowed by the formation of a highly localized image charge on the carbon atoms between the ions. They are suppressed in larger pores, when the liquid adopts a bilayer structure between the graphene sheets. These effects are qualitatively similar to the recent templating effects which have been reported during the growth of nanocrystals on a graphene substrate.

The role of electrostatic charge in the adhesion of spherical particles onto planar surfaces in atmospheric systems

DOE PAGES

Kweon, Hyojin; Yiacoumi, Sotira Z.; Tsouris, Costas

2015-06-19

In this study, the influence of electrostatic charge on the adhesive force between spherical particles and planar surfaces in atmospheric systems was studied using atomic force microscopy. Electrical bias was applied to modify the surface charge, and it was found that application of a stronger positive bias to a particle induces a stronger total adhesive force. The sensitivity of the system to changes in the bias depended on the surface charge density. For larger-size particles, the contribution of the electrostatic force decreased, and the capillary force became the major contributor to the total adhesive force. The influence of water adsorptionmore » on the total adhesive force and, specifically, on the contribution of the electrostatic force depended on the hydrophobicity of interacting surfaces. For a hydrophilic surface, water adsorption either attenuated the surface charge or screened the effect of surface potential. An excessive amount of adsorbed water provided a path to surface charge leakage, which might cancel out the electrostatic force, leading to a reduction in the adhesive force. Theoretically calculated forces were comparable with measured adhesive forces except for mica which has a highly localized surface potential. The results of this study provide information on the behavior of charged colloidal particles in atmospheric systems.« less

Endocrine Profiling and Prioritization Using ToxCast Assays

EPA Science Inventory

The U.S. EPA's Endocrine Disruptor Screening Program (EDSP) is charged with screening pesticide chemicals and environmental contaminants for their potential to affect the endocrine systems of humans and wildlife (http://www.epa.gov/endo/). The prioritization of chemicals for test...

Screening Protocol for the Electrochemical Characterization of Potential Supercapacitor Materials

DTIC Science & Technology

2009-11-01

Felix Wong; DRDC Atlantic TM 2009-279; R & D pour la défense Canada – Atlantique; Novembre 2009. Introduction ou contexte : Les forces armées ont... 13 Figure 10: The effect of active material... 13 : Typical Constant Current Charge-Discharge Curve for a 1.34 mg Electrode of PAni-2NSA/MWNT at a Constant Current of 0.2 mA

Surface charge effects in protein adsorption on nanodiamonds

NASA Astrophysics Data System (ADS)

Aramesh, M.; Shimoni, O.; Ostrikov, K.; Prawer, S.; Cervenka, J.

2015-03-01

Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids.Understanding the interaction of proteins with charged diamond nanoparticles is of fundamental importance for diverse biomedical applications. Here we present a thorough study of protein binding, adsorption kinetics and structure on strongly positively (hydrogen-terminated) and negatively (oxygen-terminated) charged nanodiamond particles using a quartz crystal microbalance by dissipation and infrared spectroscopy. By using two model proteins (bovine serum albumin and lysozyme) of different properties (charge, molecular weight and rigidity), the main driving mechanism responsible for the protein binding to the charged nanoparticles was identified. Electrostatic interactions were found to dominate the protein adsorption dynamics, attachment and conformation. We developed a simple electrostatic model that can qualitatively explain the observed adsorption behaviour based on charge-induced pH modifications near the charged nanoparticle surfaces. Under neutral conditions, the local pH around the positively and negatively charged nanodiamonds becomes very high (11-12) and low (1-3) respectively, which has a profound impact on the protein charge, hydration and affinity to the nanodiamonds. Small proteins (lysozyme) were found to form multilayers with significant conformational changes to screen the surface charge, while larger proteins (albumin) formed monolayers with minor conformational changes. The findings of this study provide a step forward toward understanding and eventually predicting nanoparticle interactions with biofluids. Electronic supplementary information (ESI) available: The FTIR spectrum of nanodiamonds, QCM-D profiles of 50 nm nanodiamond adsorption on silica surfaces, QCM-D profiles of protein desorption after rinsing with water (rinsing experiment) and the full FTIR spectrum of proteins before and after adsorption on ND particles. See DOI: 10.1039/c5nr00250h

Ferroionic states: coupling between surface electrochemical and bulk ferroelectric functionalities on the nanoscale.

NASA Astrophysics Data System (ADS)

Kalinin, Sergei

Ferroelectricity on the nanoscale has remained a subject of much fascination in condensed matter physics for the last several decades. It is well-recognized that stability of the ferroelectric state necessitates effective polarization screening, and hence screening mechanism and screening charge dynamics become strongly coupled to ferroelectric phase stability and domain behavior. Previously, the role of the screening charge in macroscopic ferroelectrics was observed in phenomena such as potential retention above Curie temperature, back switching of ferroelectric domains, and chaos and intermittency during domain switching. In the last several years, multiple reports claiming ferroelectricity in ultrathin ferroelectrics based on formation of remanent polarization states, local hysteresis loops, and pressure induced switching were made. However, similar phenomena were reported for traditionally non-ferroelectric materials, creating significant level of uncertainty in the field. We pose that in the nanoscale systems, the ferroelectric state is fundamentally inseparable from electrochemical state of the surface, leading to emergence of coupled electrochemical-ferroelectric states. I will present the results of experimental and theoretical work exploring the basic mechanisms of emergence of these coupled states including the basic theory and phase-field formulation for domain evolution. I further discuss the thermodynamics and thickness evolution of this state, and demonstrate the experimental pathway to establish its presence based on spectroscopic version of piezoresponse force microscopy. Finally, the role of chemical screening on domain dynamics is explored using phase-field modelling. This analysis reconciles multiple prior studies, and set forward the predictive pathways for new generations of ferroelectric devices and applications. This research was sponsored by the Division of Materials Sciences and Engineering, BES, DOE, and was conducted at the Center for Nanophase Materials Sciences, sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division.

Two-channel Kondo effect and renormalization flow with macroscopic quantum charge states.

PubMed

Iftikhar, Z; Jezouin, S; Anthore, A; Gennser, U; Parmentier, F D; Cavanna, A; Pierre, F

2015-10-08

Many-body correlations and macroscopic quantum behaviours are fascinating condensed matter problems. A powerful test-bed for the many-body concepts and methods is the Kondo effect, which entails the coupling of a quantum impurity to a continuum of states. It is central in highly correlated systems and can be explored with tunable nanostructures. Although Kondo physics is usually associated with the hybridization of itinerant electrons with microscopic magnetic moments, theory predicts that it can arise whenever degenerate quantum states are coupled to a continuum. Here we demonstrate the previously elusive 'charge' Kondo effect in a hybrid metal-semiconductor implementation of a single-electron transistor, with a quantum pseudospin of 1/2 constituted by two degenerate macroscopic charge states of a metallic island. In contrast to other Kondo nanostructures, each conduction channel connecting the island to an electrode constitutes a distinct and fully tunable Kondo channel, thereby providing unprecedented access to the two-channel Kondo effect and a clear path to multi-channel Kondo physics. Using a weakly coupled probe, we find the renormalization flow, as temperature is reduced, of two Kondo channels competing to screen the charge pseudospin. This provides a direct view of how the predicted quantum phase transition develops across the symmetric quantum critical point. Detuning the pseudospin away from degeneracy, we demonstrate, on a fully characterized device, quantitative agreement with the predictions for the finite-temperature crossover from quantum criticality.

Strong modification of thin film properties due to screening across the interface

NASA Astrophysics Data System (ADS)

Altendorf, S. G.; Reisner, A.; Tam, B.; Meneghin, F.; Wirth, S.; Tjeng, L. H.

2018-04-01

We report on our investigation of the influence of screening across the interface on the properties of semiconducting thin films. Using EuO as a well-defined model material, layers of various thickness deposited on yttria-stabilized zirconia (100) substrates were covered half with Mg metal and half with the wide-band-gap insulator MgO. We observed that the Curie temperature for the thinnest films is significantly higher for the part which is interfaced with the metal compared to the part which is interfaced with the insulator. We infer that the proximity of a polarizable medium reduces the energies of virtual charge excitations and thus increases the effective exchange interactions, a strong effect that can be utilized systematically for the design of thin film and multilayer systems.

Electron Beam Charge Diagnostics for Laser Plasma Accelerators

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

Nakamura, Kei; Gonsalves, Anthony; Lin, Chen

2011-06-27

A comprehensive study of charge diagnostics is conducted to verify their validity for measuring electron beams produced by laser plasma accelerators (LPAs). First, a scintillating screen (Lanex) was extensively studied using subnanosecond electron beams from the Advanced Light Source booster synchrotron, at the Lawrence Berkeley National Laboratory. The Lanex was cross calibrated with an integrating current transformer (ICT) for up to the electron energy of 1.5 GeV, and the linear response of the screen was confirmed for charge density and intensity up to 160 pC/mm{sup 2} and 0.4 pC/(ps mm{sup 2}), respectively. After the radio-frequency accelerator based cross calibration, amore » series of measurements was conducted using electron beams from an LPA. Cross calibrations were carried out using an activation-based measurement that is immune to electromagnetic pulse noise, ICT, and Lanex. The diagnostics agreed within {+-}8%, showing that they all can provide accurate charge measurements for LPAs.« less

Precise charge measurement for laser plasma accelerators

NASA Astrophysics Data System (ADS)

Nakamura, Kei; Gonsalves, Anthony; Lin, Chen; Sokollik, Thomas; Shiraishi, Satomi; van Tilborg, Jeroen; Smith, Alan; Rodgers, Dave; Donahue, Rick; Byrne, Warren; Leemans, Wim

2011-10-01

A comprehensive study of charge diagnostics was conducted to verify their validity for measuring electron beams produced by laser plasma accelerators (LPAs). The electron energy dependence of a scintillating screen (Lanex Fast) was studied with sub-nanosecond electron beams ranging from 106 MeV to 1522 MeV at the Lawrence Berkeley National Laboratory Advanced Light Source (ALS) synchrotron booster accelerator. Using an integrating current transformer as a calibration reference, the sensitivity of the Lanex Fast was found to decrease by 1% per 100 MeV increase of the energy. By using electron beams from LPA, cross calibrations of the charge were carried out with an integrating current transformer, scintillating screen (Lanex from Kodak), and activation based measurement. The diagnostics agreed within ~8%, showing that they all can provide accurate charge measurements for LPAs provided necessary cares. Work supported by the Office of Science, Office of High Energy Physics, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Depth detection in interactive projection system based on one-shot black-and-white stripe pattern.

PubMed

Zhou, Qian; Qiao, Xiaorui; Ni, Kai; Li, Xinghui; Wang, Xiaohao

2017-03-06

A novel method enabling estimation of not only the screen surface as the conventional one, but the depth information from two-dimensional coordinates in an interactive projection system was proposed in this research. In this method, a one-shot black-and-white stripe pattern from a projector is projected on a screen plane, where the deformed pattern is captured by a charge-coupled device camera. An algorithm based on object/shadow simultaneous detection is proposed for fulfillment of the correspondence. The depth information of the object is then calculated using the triangulation principle. This technology provides a more direct feeling of virtual interaction in three dimensions without using auxiliary equipment or a special screen as interaction proxies. Simulation and experiments are carried out and the results verified the effectiveness of this method in depth detection.

Screening of polymers on selected Hawaii soils for erosion reduction and particle settling

NASA Astrophysics Data System (ADS)

Teo, James A.; Ray, Chittaranjan; El-Swaify, Samir A.

2006-01-01

In recent years, high-molecular-weight anionic polyacrylamides (PAMs) have been tested on a variety of soils, primarily in temperate climates. However, little information is available regarding the effectiveness of PAM for preventing soil loss through runoff in tropical settings. Screening tests were performed using three negatively charged PAMs and one positively charged PAM on five Hawaii soils (two Oxisols, one Vertisol, and two Aridisols) to determine erosion loss, sediment settling, and aggregate stability. A laboratory-scale rainfall simulator was used to apply erosive rainfall at intensities from 5 to 8.5 cm h-1 at various PAM doses applied in both dry and solution forms. Soil detachment due to splash and runoff, as well as the runoff and percolate water volumes, were measured for initial and successive storms. The impact of PAM on particle settling and aggregate stability was also evaluated for selected soil-treatment combinations. Among the PAMs, Superfloc A-836 was most effective, and significantly reduced runoff and splash sediment loss for the Wahiawa Oxisol and Pakini Andisol at rates varying between 10 and 50 kg ha-1. Reduced runoff and splash sediment loss were also noted for PAM Aerotil-D when applied in solution form to the Wahiawa Oxisol. Significant reductions in soil loss were not noted for either the Lualualei Vertisol or the Holomua Oxisol. It is believed that the high montmorillonite content of the Lualualei Vertisol and the low cation-exchange capacity of the Holomua Oxisol diminished the effectiveness of the various PAMs tested. The polymers were also found to enhance sediment settling of all soils and helped improve their aggregate stability. This screening study shows the potential use of PAM for tropical soils for applications such as infiltration enhancement, runoff reduction, and enhanced sedimentation of detention ponds.

Importance of the Debye Screening Length on Nanowire Field Effect Transistor Sensors

PubMed Central

Stern, Eric; Wagner, Robin; Sigworth, Fred J.; Breaker, Ronald; Fahmy, Tarek M.; Reed, Mark A.

2009-01-01

Nanowire field effect transistors (NW-FETs) can serve as ultrasensitive detectors for label-free reagents. The NW-FET sensing mechanism assumes a controlled modification in the local channel electric field created by the binding of charged molecules to the nanowire surface. Careful control of the solution Debye length is critical for unambiguous selective detection of macromolecules. Here we show the appropriate conditions under which the selective binding of macromolecules is accurately sensed with NW-FET sensors. PMID:17914853

Importance of the Debye screening length on nanowire field effect transistor sensors.

PubMed

Stern, Eric; Wagner, Robin; Sigworth, Fred J; Breaker, Ronald; Fahmy, Tarek M; Reed, Mark A

2007-11-01

Nanowire field effect transistors (NW-FETs) can serve as ultrasensitive detectors for label-free reagents. The NW-FET sensing mechanism assumes a controlled modification in the local channel electric field created by the binding of charged molecules to the nanowire surface. Careful control of the solution Debye length is critical for unambiguous selective detection of macromolecules. Here we show the appropriate conditions under which the selective binding of macromolecules is accurately sensed with NW-FET sensors.

Contribution of Electrostatics in the Fibril Stability of a Model Ionic-Complementary Peptide.

PubMed

Owczarz, Marta; Casalini, Tommaso; Motta, Anna C; Morbidelli, Massimo; Arosio, Paolo

2015-12-14

In this work we quantified the role of electrostatic interactions in the self-assembly of a model amphiphilic peptide (RADA 16-I) into fibrillar structures by a combination of size exclusion chromatography and molecular simulations. For the peptide under investigation, it is found that a net charge of +0.75 represents the ideal condition to promote the formation of regular amyloid fibrils. Lower net charges favor the formation of amorphous precipitates, while larger net charges destabilize the fibrillar aggregates and promote a reversible dissociation of monomers from the ends of the fibrils. By quantifying the dependence of the equilibrium constant of this reversible reaction on the pH value and the peptide net charge, we show that electrostatic interactions contribute largely to the free energy of fibril formation. The addition of both salt and a charged destabilizer (guanidinium hydrochloride) at moderate concentration (0.3-1 M) shifts the monomer-fibril equilibrium toward the fibrillar state. Whereas the first effect can be explained by charge screening of electrostatic repulsion only, the promotion of fibril formation in the presence of guanidinium hydrochloride is also attributed to modifications of the peptide conformation. The results of this work indicate that the global peptide net charge is a key property that correlates well with the fibril stability, although the peptide conformation and the surface charge distribution also contribute to the aggregation propensity.

The MV model of the color glass condensate for a finite number of sources including Coulomb interactions

DOE PAGES

McLerran, Larry; Skokov, Vladimir V.

2016-09-19

We modify the McLerran–Venugopalan model to include only a finite number of sources of color charge. In the effective action for such a system of a finite number of sources, there is a point-like interaction and a Coulombic interaction. The point interaction generates the standard fluctuation term in the McLerran–Venugopalan model. The Coulomb interaction generates the charge screening originating from well known evolution in x. Such a model may be useful for computing angular harmonics of flow measured in high energy hadron collisions for small systems. In this study we provide a basic formulation of the problem on a lattice.

Electron spectroscopy for chemical analysis: Sample analysis

NASA Technical Reports Server (NTRS)

Carter, W. B.

1989-01-01

Exposure conditions in atomic oxygen (ESCA) was performed on an SSL-100/206 Small Spot Spectrometer. All data were taken with the use of a low voltage electron flood gun and a charge neutralization screen to minimize charging effects on the data. The X-ray spot size and electron flood gun voltage used are recorded on the individual spectra as are the instrumental resolutions. Two types of spectra were obtained for each specimen: (1) general surveys, and (2) high resolution spectra. The two types of data reduction performed are: (1) semiquantitative compositional analysis, and (2) peak fitting. The materials analyzed are: (1) kapton 4, 5, and 6, (2) HDPE 19, 20, and 21, and (3) PVDF 4, 5, and 6.

Atomic-scale compensation phenomena at polar interfaces.

PubMed

Chisholm, Matthew F; Luo, Weidong; Oxley, Mark P; Pantelides, Sokrates T; Lee, Ho Nyung

2010-11-05

The interfacial screening charge that arises to compensate electric fields of dielectric or ferroelectric thin films is now recognized as the most important factor in determining the capacitance or polarization of ultrathin ferroelectrics. Here we investigate using aberration-corrected electron microscopy and density-functional theory to show how interfaces cope with the need to terminate ferroelectric polarization. In one case, we show evidence for ionic screening, which has been predicted by theory but never observed. For a ferroelectric film on an insulating substrate, we found that compensation can be mediated by an interfacial charge generated, for example, by oxygen vacancies.

Electrostatic energy and screened charge interaction near the surface of metals with different Fermi surface shape

NASA Astrophysics Data System (ADS)

Gabovich, A. M.; Il'chenko, L. G.; Pashitskii, E. A.; Romanov, Yu. A.

1980-04-01

Using the Poisson equation Green function for a self-consistent field in a spatially inhomogeneous system, expressions for the electrostatic energy and screened charge interaction near the surface of a semi-infinite metal and a thin quantizing film are derived. It is shown that the decrease law and Friedel oscillation amplitude of adsorbed atom indirect interaction are determined by the electron spectrum character and the Fermi surface shape. The results obtained enable us to explain, in particular, the submonolayer adsorbed film structure on the W and Mo surfaces.

Theoretical study of ferroelectric nanoparticles using phase reconstructed electron microscopy

NASA Astrophysics Data System (ADS)

Phatak, C.; Petford-Long, A. K.; Beleggia, M.; De Graef, M.

2014-06-01

Ferroelectric nanostructures are important for a variety of applications in electronic and electro-optical devices, including nonvolatile memories and thin-film capacitors. These applications involve stability and switching of polarization using external stimuli, such as electric fields. We present a theoretical model describing how the shape of a nanoparticle affects its polarization in the absence of screening charges, and quantify the electron-optical phase shift for detecting ferroelectric signals with phase-sensitive techniques in a transmission electron microscope. We provide an example phase shift computation for a uniformly polarized prolate ellipsoid with varying aspect ratio in the absence of screening charges.

Influence of dense plasma on the energy levels and transition properties in highly charged ions

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Hu, Hong-Wei; Ma, Kun; Liu, Xiao-Bin; Guo, Xue-Ling; Li, Shuang; Zhu, Bo-Hong; Huang, Lian; Wang, Kai

2018-03-01

The studies of the influence of plasma environments on the level structures and transition properties for highly charged ions are presented. For the relativistic treatment, we implemented the multiconfiguration Dirac-Fock method incorporating the ion sphere (IS) model potential, in which the plasma screening is taken into account as a modified interaction potential between the electron and the nucleus. For the nonrelativistic treatment, analytical solutions of the Schrödinger equation with two types of the IS screened potential are proposed. The Ritz variation method is used with hydrogenic wave function as a trial wave function that contains two unknown variational parameters. Bound energies are derived from an energy equation, and the variational parameters are obtained from the minimisation condition of the expectation value of the energy. Numerical results for hydrogen-like ions in dense plasmas are presented as examples. A detailed analysis of the influence of relativistic effects on the energy levels and transition properties is also reported. Our results are compared with available results in the literature showing a good quantitative agreement.

On the Magnetic Shield for a Vlasov-Poisson Plasma

NASA Astrophysics Data System (ADS)

Caprino, Silvia; Cavallaro, Guido; Marchioro, Carlo

2017-12-01

We study the screening of a bounded body Γ against the effect of a wind of charged particles, by means of a shield produced by a magnetic field which becomes infinite on the border of Γ . The charged wind is modeled by a Vlasov-Poisson plasma, the bounded body by a torus, and the external magnetic field is taken close to the border of Γ . We study two models: a plasma composed by different species with positive or negative charges, and finite total mass of each species, and another made of many species of the same sign, each having infinite mass. We investigate the time evolution of both systems, showing in particular that the plasma particles cannot reach the body. Finally we discuss possible extensions to more general initial data. We show also that when the magnetic lines are straight lines, (that imposes an unbounded body), the previous results can be improved.

On the theory of polarization radiation in media with sharp boundaries

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

Karlovets, D. V., E-mail: d.karlovets@gmail.com

2011-07-15

Polarization radiation generated when a point charge moves uniformly along a straight line in vacuum in the vicinity of media with a finite permittivity {epsilon}({omega}) = {epsilon} Prime + i{epsilon} Double-Prime and sharp boundaries is considered. A method is developed in which polarization radiation is represented as the field of the current induced in the substance by the field of the moving charge. The solution to the problem of radiation induced when a charge moves along the axis of a cylindrical vacuum channel in a thin screen with a finite radius and a finite permittivity is obtained. Depending on themore » parameters of the problem, this solution describes various types of radiation (Cherenkov, transition, and diffraction radiation). In particular, when the channel radius tends to zero and the outer radius of the screen tends to infinity, the expression derived for the emitted energy coincides with the known solution for transition radiation in a plate. In another particular case of ideal conductivity ({epsilon} Double-Prime {yields} {infinity}), the relevant formula coincides with the known results for diffraction radiation from a circular aperture in an infinitely thin screen. The solution is obtained to the problem of radiation generated when the charge flies near a thin rectangular screen with a finite permittivity. This solution describes the diffraction and Cherenkov mechanisms of radiation and takes into account possible multiple re-reflections of radiation in the screen. The solution to the problem of radiation generated when a particles flies near a thin grating consisting of a finite number of strips having a rectangular cross section and a finite permittivity and separated by vacuum gaps (Smith-Purcell radiation) is also obtained. In the special case of ideal conductivity, the expression derived for the emitted energy coincides with the known result in the model of surface currents.« less

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

Correlation potential of a test ion near a strongly charged plate.

PubMed

Lu, Bing-Sui; Xing, Xiangjun

2014-03-01

We analytically calculate the correlation potential of a test ion near a strongly charged plate inside a dilute m:-n electrolyte. We do this by calculating the electrostatic Green's function in the presence of a nonlinear background potential, the latter having been obtained using the nonlinear Poisson-Boltzmann theory. We consider the general case where the dielectric constants of the plate and the electrolyte are distinct. The following generic results emerge from our analyses: (1) If the distance to the plate Δz is much larger than a Gouy-Chapman length, the plate surface will behave effectively as an infinitely charged surface, and the dielectric constant of the plate effectively plays no role. (2) If Δz is larger than a Gouy-Chapman length but shorter than a Debye length, the correlation potential can be interpreted in terms of an image charge that is three times larger than the source charge. This behavior is independent of the valences of the ions. (3) The Green's function vanishes inside the plate if the surface charge density is infinitely large; hence the electrostatic potential is constant there. In this respect, a strongly charged plate behaves like a conductor plate. (4) If Δz is smaller than a Gouy-Chapman length, the correlation potential is dominated by the conventional image charge due to the dielectric discontinuity at the interface. (5) If Δz is larger than a Debye length, the leading order behavior of the correlation potential will depend on the valences of the ions in the electrolyte. Furthermore, inside an asymmetric electrolyte, the correlation potential is singly screened, i.e., it undergoes exponential decay with a decay width equal to the Debye length.

Nature of low-frequency noise in homogeneous semiconductors

PubMed Central

Palenskis, Vilius; Maknys, Kęstutis

2015-01-01

This report deals with a 1/f noise in homogeneous classical semiconductor samples on the base of silicon. We perform detail calculations of resistance fluctuations of the silicon sample due to both a) the charge carrier number changes due to their capture–emission processes, and b) due to screening effect of those negative charged centers, and show that proportionality of noise level to square mobility appears as a presentation parameter, but not due to mobility fluctuations. The obtained calculation results explain well the observed experimental results of 1/f noise in Si, Ge, GaAs and exclude the mobility fluctuations as the nature of 1/f noise in these materials and their devices. It is also shown how from the experimental 1/f noise results to find the effective number of defects responsible for this noise in the measured frequency range. PMID:26674184

Native defects in Tl 6SI 4: Density functional calculations

DOE PAGES

Shi, Hongliang; Du, Mao -Hua

2015-05-05

In this study, Tl 6SI 4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl 6SI 4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl 6SI 4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl 6SI 4more » gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.« less

The effective fine-structure constant of freestanding graphene measured in graphite.

PubMed

Reed, James P; Uchoa, Bruno; Joe, Young Il; Gan, Yu; Casa, Diego; Fradkin, Eduardo; Abbamonte, Peter

2010-11-05

Electrons in graphene behave like Dirac fermions, permitting phenomena from high-energy physics to be studied in a solid-state setting. A key question is whether or not these fermions are critically influenced by Coulomb correlations. We performed inelastic x-ray scattering experiments on crystals of graphite and applied reconstruction algorithms to image the dynamical screening of charge in a freestanding graphene sheet. We found that the polarizability of the Dirac fermions is amplified by excitonic effects, improving screening of interactions between quasiparticles. The strength of interactions is characterized by a scale-dependent, effective fine-structure constant, α(g)* (k,ω), the value of which approaches 0.14 ± 0.092 ~ 1/7 at low energy and large distances. This value is substantially smaller than the nominal α(g) = 2.2, suggesting that, on the whole, graphene is more weakly interacting than previously believed.

A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

PubMed Central

2014-01-01

Background Measures of similarity for chemical molecules have been developed since the dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods including molecular descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape matching. Similarity measures are widespread in practice and have proven to be useful in drug discovery. Because of our interest in electrostatics and high throughput ligand-based virtual screening, we sought to exploit the information contained in atomic coordinates and partial charges of a molecule. Results A new molecular descriptor based on partial charges is proposed. It uses the autocorrelation function and linear binning to encode all atoms of a molecule into two rotation-translation invariant vectors. Combined with a scoring function, the descriptor allows to rank-order a database of compounds versus a query molecule. The proposed implementation is called ACPC (AutoCorrelation of Partial Charges) and released in open source. Extensive retrospective ligand-based virtual screening experiments were performed and other methods were compared with in order to validate the method and associated protocol. Conclusions While it is a simple method, it performed remarkably well in experiments. At an average speed of 1649 molecules per second, it reached an average median area under the curve of 0.81 on 40 different targets; hence validating the proposed protocol and implementation. PMID:24887178

Cosmic strings and baryon decay catalysis

NASA Technical Reports Server (NTRS)

Gregory, Ruth; Perkins, W. B.; Davis, A.-C.; Brandenberger, R. H.

1989-01-01

Cosmic strings, like monopoles, can catalyze proton decay. For integer charged fermions, the cross section for catalysis is not amplified, unlike in the case of monopoles. The catalysis processes are reviewed both in the free quark and skyrmion pictures and the implications for baryogenesis are discussed. A computation of the cross section for monopole catalyzed skyrmion decay is presented using classical physics. Also discussed are some effects which can screen catalysis processes.

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystal at imperfect metals

PubMed Central

Kaiser, V.; Comtet, J.; Niguès, A.; Siria, A.; Coasne, B.; Bocquet, L.

2017-01-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon the approach by [Kornyshev et al. Zh. Eksp. Teor. Fiz., 78(3):1008–1019, 1980] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allow for an estimate of interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. A counterintuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length ℓTF, profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement. PMID:28436506

Most routine laboratory testing of pediatric psychiatric patients in the emergency department is not medically necessary.

PubMed

Donofrio, J Joelle; Horeczko, Timothy; Kaji, Amy; Santillanes, Genevieve; Claudius, Ilene

2015-05-01

We examined the patient characteristics and hospital charges associated with routine medical clearance laboratory screening tests in 1,082 children younger than age eighteen who were brought to the emergency department (ED) for involuntary mental health holds--that is, each patient was brought to the ED to be evaluated for being a danger to him- or herself or to others, for being gravely disabled (unable to meet his or her basic needs due to a mental disorder), or both--from July 2009 to December 2010. Testing was performed on 871 of the children; all patients also received a clinical examination. The median charge for blood and urine testing together was $1,235, and the most frequent ordering pattern was the full comprehensive panel of tests. Of the patients with a nonconcerning clinical examination, 94.3 percent also had clinically nonsignificant test results. When we extrapolated cost savings to the national level, omitting routine screening laboratory tests in the population of pediatric patients presenting to the ED on an involuntary psychiatric hold with nonconcerning clinical exams could represent up to $90 million in savings annually, without reducing the ability to screen for emergency medical conditions. Provider-initiated diagnostic testing instead of routine screening would lead to significantly lower charges to the ED and the patient. Project HOPE—The People-to-People Health Foundation, Inc.

Screening of a dust particle charge in a humid air plasma created by an electron beam

NASA Astrophysics Data System (ADS)

Filippov, A. V.; Derbenev, I. N.; Kurkin, S. A.

2018-01-01

A kinetic model has been developed for charged particle reactions in a humid air plasma produced by a fast electron beam. The model includes over 550 reactions with electrons, 33 positive ion species and 14 negative ion species. The model has been tested by solving 48 non-steady state equations for number densities of charged particles in humid air electron beam plasma, and by comparing with the available experimental data. The system of 48 steady state equations has been solved by iterative method in order to define the main ion species of the humid air plasma. A reduced kinetic model has been developed to describe the processes with the main ions and electrons. Screening constants have been calculated on the basis of the reduced system by means of Leverrier-Fadeev method. The dependencies of screening constants on gas ionization rates have been found for the rates from 10 to 1018 cm-3s-1 and the fraction of water molecules from 0 to 2%. The analysis of the constants has revealed that one of them is close to the inverse Debye length, and the other constants are defined by the inverse diffusion lengths passed by ions in the characteristic times of the attachment, recombination, and ion conversion. Pure imaginary screening constants appear at low rates of gas ionization.

Finite-size effects of hysteretic dynamics in multilayer graphene on a ferroelectric

DOE PAGES

Morozovska, Anna N.; Pusenkova, Anastasiia S.; Varenyk, Oleksandr V.; ...

2015-06-11

The origin and influence of finite-size effects on the nonlinear dynamics of space charge stored by multilayer graphene on a ferroelectric and resistivity of graphene channel were analyzed. In this paper, we develop a self-consistent approach combining the solution of electrostatic problems with the nonlinear Landau-Khalatnikov equations for a ferroelectric. The size-dependent behaviors are governed by the relations between the thicknesses of multilayer graphene, ferroelectric film, and the dielectric layer. The appearance of charge and electroresistance hysteresis loops and their versatility stem from the interplay of polarization reversal dynamics and its incomplete screening in an alternating electric field. These featuresmore » are mostly determined by the dielectric layer thickness. The derived analytical expressions for electric fields and space-charge-density distribution in a multilayer system enable knowledge-driven design of graphene-on-ferroelectric heterostructures with advanced performance. We further investigate the effects of spatially nonuniform ferroelectric domain structures on the graphene layers’ conductivity and predict its dramatic increase under the transition from multi- to single-domain state in a ferroelectric. Finally, this intriguing effect can open possibilities for the graphene-based sensors and explore the underlying physical mechanisms in the operation of graphene field-effect transistor with ferroelectric gating.« less

Practical application of in silico fragmentation based residue screening with ion mobility high-resolution mass spectrometry.

PubMed

Kaufmann, Anton; Butcher, Patrick; Maden, Kathry; Walker, Stephan; Widmer, Mirjam

2017-07-15

A screening concept for residues in complex matrices based on liquid chromatography coupled to ion mobility high-resolution mass spectrometry LC/IMS-HRMS is presented. The comprehensive four-dimensional data (chromatographic retention time, drift time, mass-to-charge and ion abundance) obtained in data-independent acquisition (DIA) mode was used for data mining. An in silico fragmenter utilizing a molecular structure database was used for suspect screening, instead of targeted screening with reference substances. The utilized data-independent acquisition mode relies on the MS E concept; where two constantly alternating HRMS scans (low and high fragmentation energy) are acquired. Peak deconvolution and drift time alignment of ions from the low (precursor ion) and high (product ion) energy scan result in relatively clean product ion spectra. A bond dissociation in silico fragmenter (MassFragment) supplied with mol files of compounds of interest was used to explain the observed product ions of each extracted candidate component (chromatographic peak). Two complex matrices (fish and bovine liver extract) were fortified with 98 veterinary drugs. Out of 98 screened compounds 94 could be detected with the in silico based screening approach. The high correlation among drift time and m/z value of equally charged ions was utilized for an orthogonal filtration (ranking). Such an orthogonal ion mobility based filter removes multiply charged ions (e.g. peptides and proteins from the matrix) as well as noise and artefacts. Most significantly, this filtration dramatically reduces false positive findings but hardly increases false negative findings. The proposed screening approach may offer new possibilities for applications where reference compounds are hardly or not at all commercially available. Such areas may be the analysis of metabolites of drugs, pyrrolizidine alkaloids, marine toxins, derivatives of sildenafil or novel designer drugs (new psychoactive substances). Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Electron-ion collision rates in noble gas clusters irradiated by femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Dey, R.; Roy, A. C.

2012-05-01

We report a theoretical analysis of electron-ion collision rates in xenon gas clusters irradiated by femtosecond laser pulses. The present analysis is based on the eikonal approximation (EA), the first Born approximation (FBA) and the classical (CL) methods. The calculations are performed using the plasma-screened Rogers potential introduced by Moll et al. [J. Phys. B. 43, 135103 (2010)] as well as the Debye potential for a wide range of experimental parameters. We find that the magnitudes of electron-ion collision frequency obtained in the EA do not fall as rapidly with the kinetic energy of electrons as in the FBA and CL methods for higher charge states of xenon ion (Xe8+ and Xe14+). Furthermore, EA shows that the effect of the inner structure of ion is most dominant for the lowest charge state of xenon ion (Xe1+). In the case of the present effective potential, FBA overestimates the CL results for all three different charge states of xenon, whereas for the Debye potential, both the FBA and CL methods predict collision frequencies which are nearly close to each other.

Tuning Charge and Correlation Effects for a Single Molecule on a Graphene Device

NASA Astrophysics Data System (ADS)

Tsai, Hsin-Zon; Wickenburg, Sebastian; Lu, Jiong; Lischner, Johannes; Omrani, Arash A.; Riss, Alexander; Karrasch, Christoph; Jung, Han Sae; Khajeh, Ramin; Wong, Dillon; Watanabe, Kenji; Taniguchi, Takashi; Zettl, Alex; Louie, Steven G.; Crommie, Michael F.

Controlling electronic devices down to the single molecule level is a grand challenge of nanotechnology. Single-molecules have been integrated into devices capable of tuning electronic response, but a drawback for these systems is that their microscopic structure remains unknown due to inability to image molecules in the junction region. Here we present a combined STM and nc-AFM study demonstrating gate-tunable control of the charge state of individual F4TCNQ molecules at the surface of a graphene field effect transistor. This is different from previous studies in that the Fermi level of the substrate was continuously tuned across the molecular orbital energy level. Using STS we have determined the resulting energy level evolution of the LUMO, its associated vibronic modes, and the graphene Dirac point (ED). We show that the energy difference between ED and the LUMO increases as EF is moved away from ED due to electron-electron interactions that renormalize the molecular quasiparticle energy. This is attributed to gate-tunable image-charge screening in graphene and corroborated by ab initio calculations.

Large enhancement of capacitance driven by electrostatic image forces

NASA Astrophysics Data System (ADS)

Loth, Matthew Scott

The purpose of this thesis is to examine the role of electrostatic images in determining the capacitance and the structure of the electrostatic double layer (EDL) formed at the interface of a metal electrode and an electrolyte. Current mean field theories, and the majority of simulations, do not account for ions to form image charges in the metal electrodes and claim that the capacitance of the double layer cannot be larger than that of the Helmholtz capacitor, whose width is equal to the radius of an ion. However, in some experiments, and simulations where the images are included, the apparent width of the capacitor is substantially smaller. Monte Carlo simulations are used to examine the interface between a metal electrode and a room temperature ionic liquid (RTIL) modeled by hard spheres (the "restricted primitive model"). Image charges for each ion are included in the simulated electrode. At moderately low temperatures the capacitance of the metal/RTIL interface is so large that the effective thickness of the electrostatic double-layer is up to 3 times smaller than the ion radius. To interpret these results, an approach is used that is based on the interaction between discrete ions and their image charges, which therefore goes beyond the mean-field approximation. When a voltage is applied across the interface, the strong image attraction causes counterions to condense onto the metal surface to form compact ion-image dipoles. These dipoles repel each other to form a correlated liquid. When the surface density of these dipoles is low, the insertion of an additional dipole does not require much energy. This leads to a large capacitance C that decreases monotonically with voltage V, producing a "bell-shaped" C( V) curve. In the case of a semi-metal electrode, the finite screening radius of the electrode shifts the reflection plane for image charges to the interior of the electrode resulting in a "camel-shaped" C(V) curve, which is parabolic near V = 0, reaches a maximum and then decreases. These predictions are in qualitative agreement with experiment. A similarly simple model is employed to simulate the EDL of superionic crystals. In this case only small cations are mobile and other ions form an oppositely charged background. Simulations show an effective thickness of the EDL that may be 3 times smaller than the ion radius. The weak repulsion of ion-image dipoles again plays a central role in determining the capacitance in this theory, which is in reasonable agreement with experiment. Finally, the problem of a strongly charged, insulating macroion in a dilute solution of multivalent counterions is considered. While an ideal conductor does not exist in the problem, and no images are explicitly included, simulations demonstrate that adsorbed counterions form a strongly correlated liquid of at the surface of the macroion and acts as an effective metal surface. In fact, the surface screens the electric field of distant ions with a negative screening radius. The simulation results serve to confirm existing non-mean-field theories.

Parallel tempering Monte Carlo simulations of lysozyme orientation on charged surfaces

NASA Astrophysics Data System (ADS)

Xie, Yun; Zhou, Jian; Jiang, Shaoyi

2010-02-01

In this work, the parallel tempering Monte Carlo (PTMC) algorithm is applied to accurately and efficiently identify the global-minimum-energy orientation of a protein adsorbed on a surface in a single simulation. When applying the PTMC method to simulate lysozyme orientation on charged surfaces, it is found that lysozyme could easily be adsorbed on negatively charged surfaces with "side-on" and "back-on" orientations. When driven by dominant electrostatic interactions, lysozyme tends to be adsorbed on negatively charged surfaces with the side-on orientation for which the active site of lysozyme faces sideways. The side-on orientation agrees well with the experimental results where the adsorbed orientation of lysozyme is determined by electrostatic interactions. As the contribution from van der Waals interactions gradually dominates, the back-on orientation becomes the preferred one. For this orientation, the active site of lysozyme faces outward, which conforms to the experimental results where the orientation of adsorbed lysozyme is co-determined by electrostatic interactions and van der Waals interactions. It is also found that despite of its net positive charge, lysozyme could be adsorbed on positively charged surfaces with both "end-on" and back-on orientations owing to the nonuniform charge distribution over lysozyme surface and the screening effect from ions in solution. The PTMC simulation method provides a way to determine the preferred orientation of proteins on surfaces for biosensor and biomaterial applications.

7 CFR 361.10 - Costs and charges.

Code of Federal Regulations, 2010 CFR

2010-01-01

..., DEPARTMENT OF AGRICULTURE IMPORTATION OF SEED AND SCREENINGS UNDER THE FEDERAL SEED ACT § 361.10 Costs and..., and salaries of officers or employees of the Department) in connection with the monitoring of cleaning, labeling, other reconditioning, or destruction of seed, screenings, or refuse under this part shall be...

On gel electrophoresis of dielectric charged particles with hydrophobic surface: A combined theoretical and numerical study.

PubMed

Majee, Partha Sarathi; Bhattacharyya, Somnath; Gopmandal, Partha Pratim; Ohshima, Hiroyuki

2018-03-01

A theoretical study on the gel electrophoresis of a charged particle incorporating the effects of dielectric polarization and surface hydrophobicity at the particle-liquid interface is made. A simplified model based on the weak applied field and low charge density assumption is also presented and compared with the full numerical model for a nonpolarizable particle to elucidate the nonlinear effects such as double layer polarization and relaxation as well as surface conduction. The main motivation of this study is to analyze the electrophoresis of the surface functionalized nanoparticle with tunable hydrophobicity or charged fluid drop in gel medium by considering the electrokinetic effects and hydrodynamic interactions between the particle and the gel medium. An effective medium approach, in which the transport in the electrolyte-saturated hydrogel medium is governed by the Brinkman equation, is adopted in the present analysis. The governing electrokinetic equations based on the conservation principles are solved numerically. The Navier-slip boundary condition along with the continuity condition of dielectric displacement are imposed on the surface of the hydrophobic polarizable particle. The impact of the slip length on the electrophoresis is profound for a thinner Debye layer, however, surface conduction effect also becomes significant for a hydrophobic particle. Impact of hydrophobicity and relaxation effects are higher for a larger particle. Dielectric polarization creates a reduction in its electrophoretic propulsion and has negligible impact at the thinner Debye length as well as lower gel screening length. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Non-contact, non-destructive, quantitative probing of interfacial trap sites for charge carrier transport at semiconductor-insulator boundary

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

Choi, Wookjin; Miyakai, Tomoyo; Sakurai, Tsuneaki

The density of traps at semiconductor–insulator interfaces was successfully estimated using microwave dielectric loss spectroscopy with model thin-film organic field-effect transistors. The non-contact, non-destructive analysis technique is referred to as field-induced time-resolved microwave conductivity (FI-TRMC) at interfaces. Kinetic traces of FI-TRMC transients clearly distinguished the mobile charge carriers at the interfaces from the immobile charges trapped at defects, allowing both the mobility of charge carriers and the number density of trap sites to be determined at the semiconductor-insulator interfaces. The number density of defects at the interface between evaporated pentacene on a poly(methylmethacrylate) insulating layer was determined to be 10{supmore » 12 }cm{sup −2}, and the hole mobility was up to 6.5 cm{sup 2} V{sup −1} s{sup −1} after filling the defects with trapped carriers. The FI-TRMC at interfaces technique has the potential to provide rapid screening for the assessment of interfacial electronic states in a variety of semiconductor devices.« less

Dopant selection for control of charge carrier density and mobility in amorphous indium oxide thin-film transistors: Comparison between Si- and W-dopants

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

Mitoma, Nobuhiko, E-mail: MITOMA.Nobuhiko@nims.go.jp, E-mail: TSUKAGOSHI.Kazuhito@nims.go.jp; Kizu, Takio; Lin, Meng-Fang

The dependence of oxygen vacancy suppression on dopant species in amorphous indium oxide (a-InO{sub x}) thin film transistors (TFTs) is reported. In a-InO{sub x} TFTs incorporating equivalent atom densities of Si- and W-dopants, absorption of oxygen in the host a-InO{sub x} matrix was found to depend on difference of Gibbs free energy of the dopants for oxidation. For fully oxidized films, the extracted channel conductivity was higher in the a-InO{sub x} TFTs containing dopants of small ionic radius. This can be explained by a reduction in the ionic scattering cross sectional area caused by charge screening effects.

Evaluation of Bulk Charging in Geostationary Transfer Orbit and Earth Escape Trajectories Using the Numit 1-D Charging Model

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Coffey, Victoria N.; Parker, Linda N.; Blackwell, William C., Jr.; Jun, Insoo; Garrett, Henry B.

2007-01-01

The NUMIT 1-dimensional bulk charging model is used as a screening to ol for evaluating time-dependent bulk internal or deep dielectric) ch arging of dielectrics exposed to penetrating electron environments. T he code is modified to accept time dependent electron flux time serie s along satellite orbits for the electron environment inputs instead of using the static electron flux environment input originally used b y the code and widely adopted in bulk charging models. Application of the screening technique ts demonstrated for three cases of spacecraf t exposure within the Earth's radiation belts including a geostationa ry transfer orbit and an Earth-Moon transit trajectory for a range of orbit inclinations. Electric fields and charge densities are compute d for dielectric materials with varying electrical properties exposed to relativistic electron environments along the orbits. Our objectiv e is to demonstrate a preliminary application of the time-dependent e nvironments input to the NUMIT code for evaluating charging risks to exposed dielectrics used on spacecraft when exposed to the Earth's ra diation belts. The results demonstrate that the NUMIT electric field values in GTO orbits with multiple encounters with the Earth's radiat ion belts are consistent with previous studies of charging in GTO orb its and that potential threat conditions for electrostatic discharge exist on lunar transit trajectories depending on the electrical proper ties of the materials exposed to the radiation environment.

Planar screening by charge polydisperse counterions

NASA Astrophysics Data System (ADS)

Trulsson, M.; Trizac, E.; Šamaj, L.

2018-01-01

We study how a neutralising cloud of counterions screens the electric field of a uniformly charged planar membrane (plate), when the counterions are characterised by a distribution of charges (or valence), n(q) . We work out analytically the one-plate and two-plate cases, at the level of non-linear Poisson-Boltzmann theory. The (essentially asymptotic) predictions are successfully compared to numerical solutions of the full Poisson-Boltzmann theory, but also to Monte Carlo simulations. The counterions with smallest valence control the long-distance features of interactions, and may qualitatively change the results pertaining to the classic monodisperse case where all counterions have the same charge. Emphasis is put on continuous distributions n(q) , for which new power-laws can be evidenced, be it for the ionic density or the pressure, in the one- and two-plates situations respectively. We show that for discrete distributions, more relevant for experiments, these scaling laws persist in an intermediate but yet observable range. Furthermore, it appears that from a practical point of view, hallmarks of the continuous n(q) behaviour are already featured by discrete mixtures with a relatively small number of constituents.

Nanocrystal-mediated charge screening effects in nanowire field-effect transistors

NASA Astrophysics Data System (ADS)

Yoon, C. J.; Yeom, D. H.; Jeong, D. Y.; Lee, M. G.; Moon, B. M.; Kim, S. S.; Choi, C. Y.; Koo, S. M.

2009-03-01

ZnO nanowire field-effect transistors having an omega-shaped floating gate (OSFG) have been successfully fabricated by directly coating CdTe nanocrystals (˜6±2.5 nm) at room temperature, and compared to simultaneously prepared control devices without nanocrystals. Herein, we demonstrate that channel punchthrough may occur when the depletion from the OSFG takes place due to the trapped charges in the nanocrystals. Electrical measurements on the OSFG nanowire devices showed static-induction transistorlike behavior in the drain output IDS-VDS characteristics and a hysteresis window as large as ˜3.1 V in the gate transfer IDS-VGS characteristics. This behavior is ascribed to the presence of the CdTe nanocrystals, and is indicative of the trapping and emission of electrons in the nanocrystals. The numerical simulations clearly show qualitatively the same characteristics as the experimental data and confirm the effect, showing that the change in the potential distribution across the channel, induced by both the wrapping-around gate and the drain, affects the transport characteristics of the device. The cross-sectional energy band and potential profile of the OSFG channel corresponding to the "programed (noncharged)" and "erased (charged)" operations for the device are also discussed on the basis of the numerical capacitance-voltage simulations.

Thermodynamically consistent Langevin dynamics with spatially correlated noise predicting frictionless regime and transient attraction effect

NASA Astrophysics Data System (ADS)

Majka, M.; Góra, P. F.

2016-10-01

While the origins of temporal correlations in Langevin dynamics have been thoroughly researched, the understanding of spatially correlated noise (SCN) is rather incomplete. In particular, very little is known about the relation between friction and SCN. In this article, starting from the microscopic, deterministic model, we derive the analytical formula for the spatial correlation function in the particle-bath interactions. This expression shows that SCN is the inherent component of binary mixtures, originating from the effective (entropic) interactions. Further, employing this spatial correlation function, we postulate the thermodynamically consistent Langevin equation driven by the Gaussian SCN and calculate the adequate fluctuation-dissipation relation. The thermodynamical consistency is achieved by introducing the spatially variant friction coefficient, which can be also derived analytically. This coefficient exhibits a number of intriguing properties, e.g., the singular behavior for certain types of interactions. Eventually, we apply this new theory to the system of two charged particles in the presence of counter-ions. Such particles interact via the screened-charge Yukawa potential and the inclusion of SCN leads to the emergence of the anomalous frictionless regime. In this regime the particles can experience active propulsion leading to the transient attraction effect. This effect suggests a nonequilibrium mechanism facilitating the molecular binding of the like-charged particles.

Analysis of dependent scattering mechanism in hard-sphere Yukawa random media

NASA Astrophysics Data System (ADS)

Wang, B. X.; Zhao, C. Y.

2018-06-01

The structural correlations in the microscopic structures of random media can induce the dependent scattering mechanism and thus influence the optical scattering properties. Based on our recent theory on the dependent scattering mechanism in random media composed of discrete dipolar scatterers [B. X. Wang and C. Y. Zhao, Phys. Rev. A 97, 023836 (2018)], in this paper, we study the hard-sphere Yukawa random media, in order to further elucidate the role of structural correlations in the dependent scattering mechanism and hence optical scattering properties. Here, we consider charged colloidal suspensions, whose effective pair interaction between colloids is described by a screened Coulomb (Yukawa) potential. By means of adding salt ions, the pair interaction between the charged particles can be flexibly tailored and therefore the structural correlations are modified. It is shown that this strategy can affect the optical properties significantly. For colloidal TiO2 suspensions, the modification of electric and magnetic dipole excitations induced by the structural correlations can substantially influence the optical scattering properties, in addition to the far-field interference effect described by the structure factor. However, this modification is only slightly altered by different salt concentrations and is mainly because of the packing-density-dependent screening effect. On the other hand, for low refractive index colloidal polystyrene suspensions, the dependent scattering mechanism mainly involves the far-field interference effect, and the effective exciting field amplitude for the electric dipole almost remains unchanged under different structural correlations. The present study has profound implications for understanding the role of structural correlations in the dependent scattering mechanism.

Electrophoresis of a charged soft particle in a charged cavity with arbitrary double-layer thickness.

PubMed

Chen, Wei J; Keh, Huan J

2013-08-22

An analysis for the quasi-steady electrophoretic motion of a soft particle composed of a charged spherical rigid core and an adsorbed porous layer positioned at the center of a charged spherical cavity filled with an arbitrary electrolyte solution is presented. Within the porous layer, frictional segments with fixed charges are assumed to distribute uniformly. Through the use of the linearized Poisson-Boltzmann equation and the Laplace equation, the equilibrium double-layer potential distribution and its perturbation caused by the applied electric field are separately determined. The modified Stokes and Brinkman equations governing the fluid flow fields outside and inside the porous layer, respectively, are solved subsequently. An explicit formula for the electrokinetic migration velocity of the soft particle in terms of the fixed charge densities on the rigid core surface, in the porous layer, and on the cavity wall is obtained from a balance between its electrostatic and hydrodynamic forces. This formula is valid for arbitrary values of κa, λa, r0/a, and a/b, where κ is the Debye screening parameter, λ is the reciprocal of the length characterizing the extent of flow penetration inside the porous layer, a is the radius of the soft particle, r0 is the radius of the rigid core of the particle, and b is the radius of the cavity. In the limiting cases of r0 = a and r0 = 0, the migration velocity for the charged soft sphere reduces to that for a charged impermeable sphere and that for a charged porous sphere, respectively, in the charged cavity. The effect of the surface charge at the cavity wall on the particle migration can be significant, and the particle may reverse the direction of its migration.

Electric field-induced reorganization of two-component supported bilayer membranes

PubMed Central

Groves, Jay T.; Boxer, Steven G.; McConnell, Harden M.

1997-01-01

Application of electric fields tangent to the plane of a confined patch of fluid bilayer membrane can create lateral concentration gradients of the lipids. A thermodynamic model of this steady-state behavior is developed for binary systems and tested with experiments in supported lipid bilayers. The model uses Flory’s approximation for the entropy of mixing and allows for effects arising when the components have different molecular areas. In the special case of equal area molecules the concentration gradient reduces to a Fermi–Dirac distribution. The theory is extended to include effects from charged molecules in the membrane. Calculations show that surface charge on the supporting substrate substantially screens electrostatic interactions within the membrane. It also is shown that concentration profiles can be affected by other intermolecular interactions such as clustering. Qualitative agreement with this prediction is provided by comparing phosphatidylserine- and cardiolipin-containing membranes. PMID:9391034

Electrostatics-Driven Hierarchical Buckling of Charged Flexible Ribbons.

PubMed

Yao, Zhenwei; Olvera de la Cruz, Monica

2016-04-08

We investigate the rich morphologies of an electrically charged flexible ribbon, which is a prototype for many beltlike structures in biology and nanomaterials. Long-range electrostatic repulsion is found to govern the hierarchical buckling of the ribbon from its initially flat shape to its undulated and out-of-plane twisted conformations. In this process, the screening length is the key controlling parameter, suggesting that a convenient way to manipulate the ribbon morphology is simply to change the salt concentration. We find that these shapes originate from the geometric effect of the electrostatic interaction, which fundamentally changes the metric over the ribbon surface. We also identify the basic modes by which the ribbon reshapes itself in order to lower the energy. The geometric effect of the physical interaction revealed in this Letter has implications for the shape design of extensive ribbonlike materials in nano- and biomaterials.

Electric field-induced reorganization of two-component supported bilayer membranes.

PubMed

Groves, J T; Boxer, S G; McConnell, H M

1997-12-09

Application of electric fields tangent to the plane of a confined patch of fluid bilayer membrane can create lateral concentration gradients of the lipids. A thermodynamic model of this steady-state behavior is developed for binary systems and tested with experiments in supported lipid bilayers. The model uses Flory's approximation for the entropy of mixing and allows for effects arising when the components have different molecular areas. In the special case of equal area molecules the concentration gradient reduces to a Fermi-Dirac distribution. The theory is extended to include effects from charged molecules in the membrane. Calculations show that surface charge on the supporting substrate substantially screens electrostatic interactions within the membrane. It also is shown that concentration profiles can be affected by other intermolecular interactions such as clustering. Qualitative agreement with this prediction is provided by comparing phosphatidylserine- and cardiolipin-containing membranes.

Third-order Zeeman effect in highly charged ions

NASA Astrophysics Data System (ADS)

Varentsova, A. S.; Agababaev, V. A.; Volchkova, A. M.; Glazov, D. A.; Volotka, A. V.; Shabaev, V. M.; Plunien, G.

2017-10-01

The contribution of the third order in magnetic field to the Zeeman splitting of the ground state of hydrogenlike, lithiumlike, and boronlike ions in the range Z = 6 - 82 is investigated within the relativistic approach. Both perturbative and non-perturbative methods of calculation are employed and found to be in agreement. For lithiumlike and boronlike ions the interelectronic-interaction effects are taken into account within the approximation of the local screening potential. The contribution of the third-order effect in low- and medium-Z boronlike ions is found to be important for anticipated high-precision measurements.

Graphene decorated with mu-opioid receptor: the ionic screening effect and detection of enkephalin

NASA Astrophysics Data System (ADS)

Ping, Jinglei; Johnson, A. T. Charlie; Liu, Renyu; A. T. Charlie Johnson Team; Renyu Liu Collaboration

2015-03-01

We investigated the properties of graphene field effect transistors (GFETs) decorated with a computaionally redesigned, water-soluble variant of the human mu-opioid receptor (wsMOR) in physiological buffer solution. The shift of the Fermi level in the GFETs is quantitatively described by chemical-gating effect of charges on the wsMOR that are screened by the ionic solution. Our results suggest that sensitivity to the molecular target is lost when the Debye screening length of the solution is shorter than the distance from the graphene to the wsMOR; thus de-salting may be necessary when wsMOR decorated GFETs are used as biosensors in solution. We used this insight to detect DAMGO, a synthetic analog to the endogenous opioid peptide encephalin, at a concentration of 10 pM (5.1 pg/mL) in artificial cerebrospinal fluid (aCSF) diluted to 5% of its normal salt concentration. When the sensors were measured in a dry state, the limit of detection for DAGMO was 1 pM (0.5 pg/mL), one-third of the baseline in human body.Funding for this work was provided by DARPA.

Direct measurement of sub-Debye-length attraction between oppositely charged surfaces.

PubMed

Kampf, Nir; Ben-Yaakov, Dan; Andelman, David; Safran, S A; Klein, Jacob

2009-09-11

Using a surface force balance with fast video analysis, we have measured directly the attractive forces between oppositely charged solid surfaces (charge densities sigma(+), sigma(-)) across water over the entire range of interaction, in particular, at surface separations D below the Debye screening length lambda(S). At very low salt concentration we find a long-ranged attraction between the surfaces (onset ca. 100 nm), whose variation at D

Simulation of perturbation produced by an absorbing spherical body in collisionless plasma

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

Krasovsky, V. L., E-mail: vkrasov@iki.rssi.ru; Kiselyov, A. A., E-mail: alexander.kiselyov@stonehenge-3.net.ru; Dolgonosov, M. S.

2017-01-15

A steady plasma state reached in the course of charging of an absorbing spherical body is found using computational methods. Numerical simulations provide complete information on this process, thereby allowing one to find the spatiotemporal dependences of the physical quantities and observe the kinetic phenomena accompanying the formation of stable electron and ion distributions in phase space. The distribution function of trapped ions is obtained, and their contribution to the screening of the charged sphere is determined. The sphere charge and the charge of the trapped-ion cloud are determined as functions of the unperturbed plasma parameters.

On Selecting a Minimal Set of In Vitro Assays to Reliably Determine Estrogen Agonist Activity

EPA Science Inventory

The US EPA is charged with screening chemicals for their ability to be endocrine disruptors through interaction with the estrogen, androgen and thyroid axes. The agency is starting to explore the use of high-throughput in vitro assays to use in the Endocrine Disruptor Screening P...

Electrostatic interactions between ions near Thomas-Fermi substrates and the surface energy of ionic crystals at imperfect metals.

PubMed

Kaiser, V; Comtet, J; Niguès, A; Siria, A; Coasne, B; Bocquet, L

2017-07-01

The electrostatic interaction between two charged particles is strongly modified in the vicinity of a metal. This situation is usually accounted for by the celebrated image charges approach, which was further extended to account for the electronic screening properties of the metal at the level of the Thomas-Fermi description. In this paper we build upon a previous approach [M. A. Vorotyntsev and A. A. Kornyshev, Zh. Eksp. Teor. Fiz., 1980, 78(3), 1008-1019] and successive works to calculate the 1-body and 2-body electrostatic energy of ions near a metal in terms of the Thomas-Fermi screening length. We propose workable approximations suitable for molecular simulations of ionic systems close to metallic walls. Furthermore, we use this framework to calculate analytically the electrostatic contribution to the surface energy of a one dimensional crystal at a metallic wall and its dependence on the Thomas-Fermi screening length. These calculations provide a simple interpretation for the surface energy in terms of image charges, which allows for an estimation of the interfacial properties in more complex situations of a disordered ionic liquid close to a metal surface. The counter-intuitive outcome is that electronic screening, as characterized by a molecular Thomas-Fermi length l TF , profoundly affects the wetting of ionic systems close to a metal, in line with the recent experimental observation of capillary freezing of ionic liquids in metallic confinement.

Multi-Scale Structure of Coacervates formed by Oppositely Charged Polyelectrolytes

NASA Astrophysics Data System (ADS)

Rubinstein, Michael

We develop a scaling model of coacervates formed by oppositely charged polyelectrolytes and demonstrate that they self-organize into multi-scale structures. The intramolecular electrostatic interactions in dilute polyanion or polycation solutions are characterized by the electrostatic blobs with size D- and D+ respectively, that repel neighboring blobs on the same chains with electrostatic energy on the order of thermal energy kT . After mixing, electrostatic intramolecular repulsion of polyelectrolytes with higher charged density, say polyanions, keeps these polyanions in coacervates aligned into stretched arrays of electrostatic blobs of size D-

Virtual screening of a milk peptide database for the identification of food-derived antimicrobial peptides.

PubMed

Liu, Yufang; Eichler, Jutta; Pischetsrieder, Monika

2015-11-01

Milk provides a wide range of bioactive substances, such as antimicrobial peptides and proteins. Our study aimed to identify novel antimicrobial peptides naturally present in milk. The components of an endogenous bovine milk peptide database were virtually screened for charge, amphipathy, and predicted secondary structure. Thus, 23 of 248 screened peptides were identified as candidates for antimicrobial effects. After commercial synthesis, their antimicrobial activities were determined against Escherichia coli NEB5α, E. coli ATCC25922, and Bacillus subtilis ATCC6051. In the tested concentration range (<2 mM), bacteriostatic activity of 14 peptides was detected including nine peptides inhibiting both Gram-positive and Gram-negative bacteria. The most effective fragment was TKLTEEEKNRLNFLKKISQRYQKFΑLPQYLK corresponding to αS2 -casein151-181 , with minimum inhibitory concentration (MIC) of 4.0 μM against B. subtilis ATCC6051, and minimum inhibitory concentrations of 16.2 μM against both E. coli strains. Circular dichroism spectroscopy revealed conformational changes of most active peptides in a membrane-mimic environment, transitioning from an unordered to α-helical structure. Screening of food peptide databases by prediction tools is an efficient method to identify novel antimicrobial food-derived peptides. Milk-derived antimicrobial peptides may have potential use as functional food ingredients and help to understand the molecular mechanisms of anti-infective milk effects. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rare earth phosphors and phosphor screens

DOEpatents

Buchanan, Robert A.; Maple, T. Grant; Sklensky, Alden F.

1981-01-01

This invention relates to rare earth phosphor screens for converting image carrying incident radiation to image carrying visible or near-visible radiation and to the rare earth phosphor materials utilized in such screens. The invention further relates to methods for converting image carrying charged particles to image carrying radiation principally in the blue and near-ultraviolet region of the spectrum and to stabilized rare earth phosphors characterized by having a continuous surface layer of the phosphors of the invention. More particularly, the phosphors of the invention are oxychlorides and oxybromides of yttrium, lanthanum and gadolinium activated with trivalent cerium and the conversion screens are of the type illustratively including x-ray conversion screens, image amplifier tube screens, neutron imaging screens, cathode ray tube screens, high energy gamma ray screens, scintillation detector screens and screens for real-time translation of image carrying high energy radiation to image carrying visible or near-visible radiation.

Investment in online self-evaluation tests: A theoretical approach.

PubMed

de Gara, Francesco; Gallo, William T; Bisson, Jonathan I; Endrass, Jerome; Vetter, Stefan

2008-04-15

Large-scale traumatic events may burden any affected public health system with consequential charges. One major post-disaster, expense factor emerges form early psychological interventions and subsequent, posttraumatic mental health care. Due to the constant increase in mental health care costs, also post-disaster public mental health requires best possible, cost-effective care systems. Screening and monitoring the affected population might be one such area to optimize the charges. This paper analyzes the potential cost-effectiveness of monitoring a psychologically traumatized population and to motivate individuals at risk to seek early treatment. As basis for our model served Grossman's health production function, which was modified according to fundamental concepts of cost-benefit analyzes, to match the basic conditions of online monitoring strategies. We then introduce some fundamental concepts of cost-benefit analysis. When performing cost-benefit analyses, policy makers have to consider both direct costs (caused by treatment) and indirect costs (due to non-productivity). Considering both costs sources we find that the use of Internet-based psychometric screening instruments may reduce the duration of future treatment, psychological burden and treatment costs. The identification of individuals at risk for PTSD following a disaster may help organizations prevent both the human and the economic costs of this disease. Consequently future research on mental health issues should put more emphasis on the importance of monitoring to detect early PTSD and focus the most effective resources within early treatment and morbidity prevention.

Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte

NASA Astrophysics Data System (ADS)

Guerrero-García, Guillermo Iván; González-Mozuelos, Pedro; de la Cruz, Mónica Olvera

2011-10-01

In a previous theoretical and simulation study [G. I. Guerrero-García, E. González-Tovar, and M. Olvera de la Cruz, Soft Matter 6, 2056 (2010)], it has been shown that an asymmetric charge neutralization and electrostatic screening depending on the charge polarity of a single nanoparticle occurs in the presence of a size-asymmetric monovalent electrolyte. This effect should also impact the effective potential between two macroions suspended in such a solution. Thus, in this work we study the mean force and the potential of mean force between two identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, showing that these results go beyond the standard description provided by the well-known Derjaguin-Landau-Verwey-Overbeek theory. To include consistently the ion-size effects, molecular dynamics (MD) simulations and liquid theory calculations are performed at the McMillan-Mayer level of description in which the solvent is taken into account implicitly as a background continuum with the suitable dielectric constant. Long-range electrostatic interactions are handled properly in the simulations via the well established Ewald sums method and the pre-averaged Ewald sums approach, originally proposed for homogeneous ionic fluids. An asymmetric behavior with respect to the colloidal charge polarity is found for the effective interactions between two identical nanoparticles. In particular, short-range attractions are observed between two equally charged nanoparticles, even though our model does not include specific interactions; these attractions are greatly enhanced for anionic nanoparticles immersed in standard electrolytes where cations are smaller than anions. Practical implications of some of the presented results are also briefly discussed. A good accord between the standard Ewald method and the pre-averaged Ewald approach is attained, despite the fact that the ionic system studied here is certainly inhomogeneous. In general, good agreement between the liquid theory approach and MD simulations is also found.

Programmable graphene doping via electron beam irradiation.

PubMed

Zhou, Yangbo; Jadwiszczak, Jakub; Keane, Darragh; Chen, Ying; Yu, Dapeng; Zhang, Hongzhou

2017-06-29

Graphene is a promising candidate to succeed silicon based devices, and the conventional strategies for fabrication and testing of graphene-based electronics often utilise an electron beam. Here, we report on a systematic study of the effect of electron beam exposure on graphene devices. We realise reversible doping of on-chip graphene using a focused electron beam. Our results demonstrate site-specific control of carrier type and concentration achievable by modulating the charge distribution in the substrate. The effect of substrate-embedded charges on carrier mobility and conductivity of graphene is studied, with a dielectric screening model proposed to explain the effective n-type and p-type doping produced at different beam energies. Multiple logic operations are thus implemented in a single graphene sheet by using site-specific e-beam irradiation. We extend the phenomenon to MoS 2 , generalising it to conductive two-dimensional materials. Our results are of importance to imaging, in situ characterisation and lithographic techniques employed to investigate 2D materials.

Equation of State of Structured Matter at Finite Temperature

NASA Astrophysics Data System (ADS)

Maruyama, T.; Yasutake, N.; Tatsumi, T.

We investigate the properties of nuclear matter at the first-order phase transitions such as liquid-gas phase transition and hadron-quark phase transition. As a general feature of the first-order phase transitions of matter consisting of many species of charged particles, there appears a mixed phases with geometrical structures called ``pasta'' due to the balance of the Coulomb repulsion and the surface tension between two phases [G.~D.~Ravenhall, C.~J.~Pethick and J.~R.~Wilson, Phys. Rev. Lett. 50 (1983), 2066. M.~Hashimoto, H.~Seki and M.~Yamada, Prog. Theor. Phys. 71 (1984), 320.] The equation of state (EOS) of mixed phase is different from the one obtained by a bulk application of the Gibbs conditions or by the Maxwell construction due to the effects of the non-uniform structure. We show that the charge screening and strong surface tension make the EOS close to that of the Maxwell construction. The thermal effects are elucidated as well as the above finite-size effects.

Application of relativistic distorted-wave method to electron-impact excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.

Structure and osmotic pressure of ionic microgel dispersions

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

Hedrick, Mary M.; Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108-6050; Chung, Jun Kyung

We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels—soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged spheres that are permeable to microions, we perform simulations and theoretical calculations using two complementary implementations of Poisson-Boltzmann (PB) theory. Within a one-component model, based on a linear-screening approximation for effective electrostatic pair interactions, we perform molecular dynamics simulations to compute macroion-macroion radial distribution functions, static structure factors, and macroion contributions to the osmotic pressure. For the same model, using a variational approximation for the free energy, we compute bothmore » macroion and microion contributions to the osmotic pressure. Within a spherical cell model, which neglects macroion correlations, we solve the nonlinear PB equation to compute microion distributions and osmotic pressures. By comparing the one-component and cell model implementations of PB theory, we demonstrate that the linear-screening approximation is valid for moderately charged microgels. By further comparing cell model predictions with simulation data for osmotic pressure, we chart the cell model’s limits in predicting osmotic pressures of salty dispersions.« less

Excitonic effects in two-dimensional semiconductors: Path integral Monte Carlo approach

DOE PAGES

Velizhanin, Kirill A.; Saxena, Avadh

2015-11-01

The most striking features of novel two-dimensional semiconductors (e.g., transition metal dichalcogenide monolayers or phosphorene) is a strong Coulomb interaction between charge carriers resulting in large excitonic effects. In particular, this leads to the formation of multicarrier bound states upon photoexcitation (e.g., excitons, trions, and biexcitons), which could remain stable at near-room temperatures and contribute significantly to the optical properties of such materials. In our work we have used the path integral Monte Carlo methodology to numerically study properties of multicarrier bound states in two-dimensional semiconductors. Specifically, we have accurately investigated and tabulated the dependence of single-exciton, trion, and biexcitonmore » binding energies on the strength of dielectric screening, including the limiting cases of very strong and very weak screening. Our results of this work are potentially useful in the analysis of experimental data and benchmarking of theoretical and computational models.« less

Computational tool for the early screening of monoclonal antibodies for their viscosities

PubMed Central

Agrawal, Neeraj J; Helk, Bernhard; Kumar, Sandeep; Mody, Neil; Sathish, Hasige A.; Samra, Hardeep S.; Buck, Patrick M; Li, Li; Trout, Bernhardt L

2016-01-01

Highly concentrated antibody solutions often exhibit high viscosities, which present a number of challenges for antibody-drug development, manufacturing and administration. The antibody sequence is a key determinant for high viscosity of highly concentrated solutions; therefore, a sequence- or structure-based tool that can identify highly viscous antibodies from their sequence would be effective in ensuring that only antibodies with low viscosity progress to the development phase. Here, we present a spatial charge map (SCM) tool that can accurately identify highly viscous antibodies from their sequence alone (using homology modeling to determine the 3-dimensional structures). The SCM tool has been extensively validated at 3 different organizations, and has proved successful in correctly identifying highly viscous antibodies. As a quantitative tool, SCM is amenable to high-throughput automated analysis, and can be effectively implemented during the antibody screening or engineering phase for the selection of low-viscosity antibodies. PMID:26399600

The charmonium dissociation in an ''anomalous wind''

DOE PAGES

Sadofyev, Andrey V.; Yin, Yi

2016-01-11

We study the charmonium dissociation in a strongly coupled chiral plasma in the presence of magnetic field and axial charge imbalance. This type of plasma carries "anomalous flow" induced by the chiral anomaly and exhibits novel transport phenomena such as chiral magnetic effect. We found that the "anomalous flow" would modify the charmonium color screening length by using the gauge/gravity correspondence. We derive an analytical expression quantifying the "anomalous flow" experienced by a charmonium for a large class of chiral plasma with a gravity dual. We elaborate on the similarity and it qualitative difference between anomalous effects on the charmoniummore » color screening length which are model-dependent and those on the heavy quark drag force which are fixed by the second law of thermodynamics. As a result, we speculate on the possible charmonium dissociation induced by the chiral anomaly in heavy ion collisions.« less

Safe housing ensured by an electric field screen that excludes insect-net permeating haematophagous mosquitoes carrying human pathogens

NASA Astrophysics Data System (ADS)

Matsuda, Y.; Kakutani, K.; Nonomura, T.; Kimbara, J.; Osamura, K.; Kusakar, S.; Toyoda, H.

2015-10-01

An electric field screen can be used to keep mosquitoes out of houses with open windows. In this study, doubly charged dipolar electric field screens (DD-screens) were used to capture mosquitoes entering through a window. The screen had two components: three layers of insulated conductor iron wires (ICWs) in parallel arrays and two electrostatic direct current (DC) voltage generators that supplied negative or positive voltages to the ICWs. Within each layer, the ICWs were parallel at 5-mm intervals, and connected to each other and to a negative or positive voltage generator. The negatively and positively charged ICWs are represented as ICW(-) and ICW(+), respectively. The screen consisted of one ICW(+) layer with an ICW(-) layer on either side. The Asian tiger mosquito (Aedes albopictus) and house mosquito (Culex pipiens) were used as models of vectors carrying viral pathogens. Adult mosquitoes were blown into the space between the ICWs by sending compressed air through the tip of an insect aspirator to determine the voltage range that captured all of the test insects. Wind speed was measured at the surface of the ICW using a sensitive anemometer. The result showed that at ≥ 1.2 kV, the force was strong enough that the ICWs captured all of the mosquitoes, despite a wind speed of 7 m/s. Therefore, the DD-screen could serve as a physical barrier to prevent noxious mosquitoes from entering houses with good air penetration.

Single-Event Effect (SEE) Survey of Advanced Reconfigurable Field Programmable Gate Arrays: NASA Electronic Parts and Packaging (NEPP) Program Office of Safety and Mission Assurance

NASA Technical Reports Server (NTRS)

Allen, Gregory

2011-01-01

The NEPP Reconfigurable Field-Programmable Gate Array (FPGA) task has been charged to evaluate reconfigurable FPGA technologies for use in space. Under this task, the Xilinx single-event-immune, reconfigurable FPGA (SIRF) XQR5VFX130 device was evaluated for SEE. Additionally, the Altera Stratix-IV and SiliconBlue iCE65 were screened for single-event latchup (SEL).

Nanoparticle-enhanced electrical detection of Zika virus on paper microchips.

PubMed

Draz, Mohamed Shehata; Venkataramani, Manasa; Lakshminarayanan, Harini; Saygili, Ecem; Moazeni, Maryam; Vasan, Anish; Li, Yudong; Sun, Xiaoming; Hua, Stephane; Yu, Xu G; Shafiee, Hadi

2018-06-08

Zika virus (ZIKV) is a reemerging flavivirus causing an ongoing pandemic and public health emergency worldwide. There are currently no effective vaccines or specific therapy for Zika infection. Rapid, low-cost diagnostics for mass screening and early detection are of paramount importance in timely management of the infection at the point-of-care (POC). The current Zika diagnostics are laboratory-based and cannot be implemented at the POC particularly in resource-limited settings. Here, we develop a nanoparticle-enhanced viral lysate electrical sensing assay for Zika virus detection on paper microchips with printed electrodes. The virus is isolated from biological samples using antibodies and labeled with platinum nanoparticles (PtNPs) to enhance the electrical signal. The captured ZIKV-PtNP complexes are lysed using a detergent to release the electrically charged molecules associated with the intact virus and the PtNPs on the captured viruses. The released charged molecules and PtNPs change the electrical conductivity of the solution, which can be measured on a cellulose paper microchip with screen-printed microelectrodes. The results confirmed a highly specific detection of ZIKV in the presence of other non-targeted viruses, including closely related flaviviruses such as dengue virus-1 and dengue virus-2 with a detection limit down to 101 virus particles per μl. The developed assay is simple, rapid, and cost-effective and has the potential for POC diagnosis of viral infections and treatment monitoring.

Circular polarization of X-ray radiation emitted by longitudinally polarized electron impact excitation: Under a screened Coulomb interaction

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin

2017-12-01

Longitudinally polarized electron impact excitation from the ground state 1s2 to the excited state 1s2l (l =s,p) levels of highly charged He-like Fe24+ ions in weakly coupled hot-dense plasmas is investigated using a fully relativistic distorted-wave method. The Debye-Hückel potential is used to describe the plasma screening. Benchmark results such as the total cross sections, the magnetic sublevels cross sections, and the circular polarizations of corresponding X-ray radiations are presented. For the excitation process, results show that the plasma screening has an effect in reducing both the total and magnetic sublevels cross sections. For the de-excitation process, it is found that while the plasma screening as a slightly effect on the circular polarizations of radiations for the 1 s 2 s 3S1 → 1 s21S0,1 s 2 p 3P2 → 1 s21S0 , and 1 s 2 p 1P1 → 1 s21S0 transition lines, it gives a substantial contribution for the same properties of the 1 s 2 p 3P1 → 1 s21S0 line.

Band-Bending of Ga-Polar GaN Interfaced with Al2O3 through Ultraviolet/Ozone Treatment.

PubMed

Kim, Kwangeun; Ryu, Jae Ha; Kim, Jisoo; Cho, Sang June; Liu, Dong; Park, Jeongpil; Lee, In-Kyu; Moody, Baxter; Zhou, Weidong; Albrecht, John; Ma, Zhenqiang

2017-05-24

Understanding the band bending at the interface of GaN/dielectric under different surface treatment conditions is critically important for device design, device performance, and device reliability. The effects of ultraviolet/ozone (UV/O 3 ) treatment of the GaN surface on the energy band bending of atomic-layer-deposition (ALD) Al 2 O 3 coated Ga-polar GaN were studied. The UV/O 3 treatment and post-ALD anneal can be used to effectively vary the band bending, the valence band offset, conduction band offset, and the interface dipole at the Al 2 O 3 /GaN interfaces. The UV/O 3 treatment increases the surface energy of the Ga-polar GaN, improves the uniformity of Al 2 O 3 deposition, and changes the amount of trapped charges in the ALD layer. The positively charged surface states formed by the UV/O 3 treatment-induced surface factors externally screen the effect of polarization charges in the GaN, in effect, determining the eventual energy band bending at the Al 2 O 3 /GaN interfaces. An optimal UV/O 3 treatment condition also exists for realizing the "best" interface conditions. The study of UV/O 3 treatment effect on the band alignments at the dielectric/III-nitride interfaces will be valuable for applications of transistors, light-emitting diodes, and photovoltaics.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length.

PubMed

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-10-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length

PubMed Central

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-01-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes. PMID:24465094

Effects of Clostridium difficile infection in patients with alcoholic hepatitis.

PubMed

Sundaram, Vinay; May, Folasade P; Manne, Vignan; Saab, Sammy

2014-10-01

Infection increases mortality in patients with alcoholic hepatitis (AH). Little is known about the association between Clostridium difficile infection (CDI) and AH. We examined the prevalence and effects of CDI in patients with AH, compared with those of other infections. We performed a cross-sectional analysis using data collected from the Nationwide Inpatient Sample, from 2008 through 2011. International Classification of Diseases, 9th revision, Clinical Modification codes were used to identify patients with AH. We used multivariable logistic regression to determine risk factors that affect mortality, negative binomial regression to evaluate the effects of CDI on predicted length of stay (LOS), and Poisson regression to determine the effects of CDI on predicted hospital charges. Chi-square and Wilcoxon rank-sum analyses were used to compare mortality, LOS, and hospital charges associated with CDI with those associated with urinary tract infection (UTI) and spontaneous bacterial peritonitis (SBP). Of 10,939 patients with AH, 177 had CDI (1.62%). Patients with AH and CDI had increased odds of inpatient mortality (adjusted odds ratio, 1.75; P = .04), a longer predicted LOS (10.63 vs 5.75 d; P < .001), and greater predicted hospital charges ($36,924.30 vs $29,136.58; P < .001), compared with those without CDI. Compared with UTI, CDI was associated with similar mortality but greater LOS (9 vs 6 d; P < .001) and hospital charges ($45,607 vs $32,087; P < .001). SBP was associated with higher mortality than CDI (17.3% vs 10.1%; P = .045), but similar LOS and hospital charges. In patients with AH, CDI is associated with greater mortality and health care use. These effects appear similar to those for UTI and SBP. We propose further studies to determine the cost effectiveness of screening for CDI among patients with AH. Copyright © 2014 AGA Institute. Published by Elsevier Inc. All rights reserved.

Ionic liquids behave as dilute electrolyte solutions

PubMed Central

Gebbie, Matthew A.; Valtiner, Markus; Banquy, Xavier; Fox, Eric T.; Henderson, Wesley A.; Israelachvili, Jacob N.

2013-01-01

We combine direct surface force measurements with thermodynamic arguments to demonstrate that pure ionic liquids are expected to behave as dilute weak electrolyte solutions, with typical effective dissociated ion concentrations of less than 0.1% at room temperature. We performed equilibrium force–distance measurements across the common ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C4mim][NTf2]) using a surface forces apparatus with in situ electrochemical control and quantitatively modeled these measurements using the van der Waals and electrostatic double-layer forces of the Derjaguin–Landau–Verwey–Overbeek theory with an additive repulsive steric (entropic) ion–surface binding force. Our results indicate that ionic liquids screen charged surfaces through the formation of both bound (Stern) and diffuse electric double layers, where the diffuse double layer is comprised of effectively dissociated ionic liquid ions. Additionally, we used the energetics of thermally dissociating ions in a dielectric medium to quantitatively predict the equilibrium for the effective dissociation reaction of [C4mim][NTf2] ions, in excellent agreement with the measured Debye length. Our results clearly demonstrate that, outside of the bound double layer, most of the ions in [C4mim][NTf2] are not effectively dissociated and thus do not contribute to electrostatic screening. We also provide a general, molecular-scale framework for designing ionic liquids with significantly increased dissociated charge densities via judiciously balancing ion pair interactions with bulk dielectric properties. Our results clear up several inconsistencies that have hampered scientific progress in this important area and guide the rational design of unique, high–free-ion density ionic liquids and ionic liquid blends. PMID:23716690

Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures

NASA Astrophysics Data System (ADS)

Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D.; Morozovska, Anna N.

2018-03-01

For over 70 years, ferroelectric materials have been one of the central research topics for condensed matter physics and material science, an interest driven both by fundamental science and applications. However, ferroelectric surfaces, the key component of ferroelectric films and nanostructures, still present a significant theoretical and even conceptual challenge. Indeed, stability of ferroelectric phase per se necessitates screening of polarization charge. At surfaces, this can lead to coupling between ferroelectric and semiconducting properties of material, or with surface (electro) chemistry, going well beyond classical models applicable for ferroelectric interfaces. In this review, we summarize recent studies of surface-screening phenomena in ferroelectrics. We provide a brief overview of the historical understanding of the physics of ferroelectric surfaces, and existing theoretical models that both introduce screening mechanisms and explore the relationship between screening and relevant aspects of ferroelectric functionalities starting from phase stability itself. Given that the majority of ferroelectrics exist in multiple-domain states, we focus on local studies of screening phenomena using scanning probe microscopy techniques. We discuss recent studies of static and dynamic phenomena on ferroelectric surfaces, as well as phenomena observed under lateral transport, light, chemical, and pressure stimuli. We also note that the need for ionic screening renders polarization switching a coupled physical–electrochemical process and discuss the non-trivial phenomena such as chaotic behavior during domain switching that stem from this. ).

Brownian dynamics simulations of simplified cytochrome c molecules in the presence of a charged surface

NASA Astrophysics Data System (ADS)

Gorba, C.; Geyer, T.; Helms, V.

2004-07-01

Simulations were performed for up to 150 simplified spherical horse heart cytochrome c molecules in the presence of a charged surface, which serves as an approximate model for a lipid membrane. Screened electrostatic and short-ranged attractive as well as repulsive van der Waals forces for interparticle and particle-membrane interactions are utilized in the simulations. At a distance from the membrane, where particle-membrane interactions are negligible, the simulation is coupled to a noninteraction continuum analogous to a heat bath [Geyer et al., J. Chem. Phys. 120, 4573 (2004)]. From the particles' density profiles perpendicular to the planar surface binding isotherms are derived and compared to experimental results [Heimburg et al. (1999)]. Using a negatively charged structureless membrane surface a saturation effect was found for relatively large particle concentrations. Since biological membranes often contain membrane proteins, we also studied the influence of additional charges on our model membrane mimicking bacterial reaction centers. We find that the onset of the saturation occurs for much lower concentrations and is sensitive to the detailed implementation. Therefore we suggest that local distortion of membrane planarity (undulation), or lipid demixing, or the presence of charged integral membrane proteins create preferential binding sites on the membrane. Only then do we observe saturation at physiological concentrations.

Equilibria of a charged artificial satellite subject to gravitational and Lorentz torques

NASA Astrophysics Data System (ADS)

Abdel-Aziz, Yehia A.; Shoaib, Muhammad

2014-07-01

The attitude dynamics of a rigid artificial satellite subject to a gravity gradient and Lorentz torques in a circular orbit are considered. Lorentz torque is developed on the basis of the electrodynamic effects of the Lorentz force acting on the charged satellite's surface. We assume that the satellite is moving in a Low Earth Orbit in the geomagnetic field, which is considered to be a dipole. Our model of torque due to the Lorentz force is developed for an artificial satellite with a general shape, and the nonlinear differential equations of Euler are used to describe its attitude orientation. All equilibrium positions are determined and conditions for their existence are obtained. The numerical results show that the charge q and radius ρ0 of the center of charge for the satellite provide a certain type of semi-passive control for the attitude of the satellite. The technique for this kind of control would be to increase or decrease the electrostatic screening on the satellite. The results obtained confirm that the change in charge can affect the magnitude of the Lorentz torque, which can also affect control of the satellite. Moreover, the relationship between magnitude of the Lorentz torque and inclination of the orbit is investigated.

Phase diagram, correlation gap, and critical properties of the Coulomb glass

NASA Astrophysics Data System (ADS)

Palassini, Matteo; Goethe, Martin

2009-03-01

We investigate the lattice Coulomb glass model in three dimensions via extensive Monte Carlo simulations. 1. No evidence for an equilibrium glass phase is found down to very low temperatures, contrary to mean-field predictions, although the correlation length increases rapidly near T=0. 2. The single-particle density of states near the Coulomb gap satisfies the scaling law g(e,T)=T^λf(e/T) with λ 2.2. 3. A charge-ordered phase exists at low disorder. The phase transition from the fluid to the charge ordered phase is consistent with the Random Field Ising universality class, which shows that the interaction is effectively screened at moderate temperature. Results from nonequilibrium simulations will also be briefly discussed. Reference: M.Goethe and M.Palassini, arXiv:0810.1047

Numerical model of a single nanocrystal devoted to the study of disordered nanocrystal floating gates of new flash memories

NASA Astrophysics Data System (ADS)

Leroy, Yann; Armeanu, Dumitru; Cordan, Anne-Sophie

2011-05-01

The improvement of our model concerning a single nanocrystal that belongs to a nanocrystal floating gate of a flash memory is presented. In order to extend the gate voltage range applicability of the model, the 3D continuum of states of either metallic or semiconducting electrodes is discretized into 2D subbands. Such an approach gives precise information about the mechanisms behind the charging or release processes of the nanocrystal. Then, the self-energy and screening effects of an electron within the nanocrystal are evaluated and introduced in the model. This enables a better determination of the operating point of the nanocrystal memory. The impact of those improvements on the charging or release time of the nanocrystal is discussed.

Profiling of Current Transients in Capacitor Type Diamond Sensors.

PubMed

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-06-08

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo's theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μ(e) = 4000 cm2/Vs and holes μ(h) = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion D(a) = 97 cm2/s and the carrier recombination lifetime τ(R,CVD) ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond.

Transverse profile of the electron beam for the RHIC electron lenses

NASA Astrophysics Data System (ADS)

Gu, X.; Altinbas, Z.; Costanzo, M.; Fischer, W.; Gassner, D. M.; Hock, J.; Luo, Y.; Miller, T.; Tan, Y.; Thieberger, P.; Montag, C.; Pikin, A. I.

2015-10-01

The transverse profile of the electron beam plays a very important role in assuring the success of the electron lens beam-beam compensation, as well as its application in space charge compensation. To compensate for the beam-beam effect in the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory, we recently installed and commissioned two electron lenses. In this paper, we describe, via theory and simulations using the code Parmela, the evolution of the density of the electron beam with space charge within an electron lens from the gun to the main solenoid. Our theoretical analysis shows that the change in the beam transverse density is dominated by the effects of the space charge induced longitudinal velocity reduction, not by those of transverse Coulomb collisions. We detail the transverse profile of RHIC electron-lens beam, measured via the YAG screen and pinhole detector, and also describe its profile that we assessed from the signal of the electron-backscatter detector (eBSD) via scanning the electron beam with respect to the RHIC beam. We verified, in simulations and experiments, that the distribution of the transverse electron beam is Gaussian throughout its propagation in the RHIC electron lens.

Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

NASA Astrophysics Data System (ADS)

Chernenkaya, A.; Morherr, A.; Backes, S.; Popp, W.; Witt, S.; Kozina, X.; Nepijko, S. A.; Bolte, M.; Medjanik, K.; Öhrwall, G.; Krellner, C.; Baumgarten, M.; Elmers, H. J.; Schönhense, G.; Jeschke, H. O.; Valentí, R.

2016-07-01

We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule.

PubMed

Modesto-Costa, Lucas; Borges, Itamar

2018-08-05

The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule is a prototypical system displaying twisted intramolecular (TICT) charge transfer effects. The ground and the first four electronic excited states (S 1 -S 4 ) in gas phase and upon solvation were studied. Charge transfer values as function of the torsion angle between the donor group (dimethylamine) and the acceptor moiety (benzonitrile) were explicitly computed. Potential energy curves were also obtained. The algebraic diagrammatic construction method at the second-order [ADC(2)] ab initio wave function was employed. Three solvents of increased polarities (benzene, DMSO and water) were investigated using discrete (average solvent electrostatic configuration - ASEC) and continuum (conductor-like screening model - COSMO) models. The results for the S 3 and S 4 excited states and the S 1 -S 4 charge transfer curves were not previously available in the literature. Electronic gas phase and solvent vertical spectra are in good agreement with previous theoretical and experimental results. In the twisted (90°) geometry the optical oscillator strengths have negligible values even for the S 2 bright state. Potential energy curves show two distinct pairs of curves intersecting at decreasing angles or not crossing in the more polar solvents. Charge transfer and electric dipole values allowed the rationalization of these results. The former effects are mostly independent of the solvent model and polarity. Although COSMO and ASEC solvent models mostly lead to similar results, there is an important difference: some crossings of the excitation energy curves appear only in the ASEC solvation model, which has important implications to the photochemistry of DMABN. Copyright © 2018 Elsevier B.V. All rights reserved.

Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion

NASA Astrophysics Data System (ADS)

Lopez-Varo, Pilar; Bertoluzzi, Luca; Bisquert, Juan; Alexe, Marin; Coll, Mariona; Huang, Jinsong; Jimenez-Tejada, Juan Antonio; Kirchartz, Thomas; Nechache, Riad; Rosei, Federico; Yuan, Yongbo

2016-10-01

Solar energy conversion using semiconductors to fabricate photovoltaic devices relies on efficient light absorption, charge separation of electron-hole pair carriers or excitons, and fast transport and charge extraction to counter recombination processes. Ferroelectric materials are able to host a permanent electrical polarization which provides control over electrical field distribution in bulk and interfacial regions. In this review, we provide a critical overview of the physical principles and mechanisms of solar energy conversion using ferroelectric semiconductors and contact layers, as well as the main achievements reported so far. In a ferroelectric semiconductor film with ideal contacts, the polarization charge would be totally screened by the metal layers and no charge collection field would exist. However, real materials show a depolarization field, smooth termination of polarization, and interfacial energy barriers that do provide the control of interface and bulk electric field by switchable spontaneous polarization. We explore different phenomena as the polarization-modulated Schottky-like barriers at metal/ferroelectric interfaces, depolarization fields, vacancy migration, and the switchable rectifying behavior of ferroelectric thin films. Using a basic physical model of a solar cell, our analysis provides a general picture of the influence of ferroelectric effects on the actual power conversion efficiency of the solar cell device, and we are able to assess whether these effects or their combinations are beneficial or counterproductive. We describe in detail the bulk photovoltaic effect and the contact layers that modify the built-in field and the charge injection and separation in bulk heterojunction organic cells as well as in photocatalytic and water splitting devices. We also review the dominant families of ferroelectric materials that have been most extensively investigated and have provided the best photovoltaic performance.

From decay to complete breaking: pulling the strings in SU(2) Yang-Mills theory.

PubMed

Pepe, M; Wiese, U-J

2009-05-15

We study {2Q+1} strings connecting two static charges Q in (2+1)D SU(2) Yang-Mills theory. While the fundamental {2} string between two charges Q=1/2 is unbreakable, the adjoint {3} string connecting two charges Q=1 can break. When a {4} string is stretched beyond a critical length, it decays into a {2} string by gluon pair creation. When a {5} string is stretched, it first decays into a {3} string, which eventually breaks completely. The energy of the screened charges at the ends of a string is well described by a phenomenological constituent gluon model.

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Electric field soundings through thunderstorms

NASA Technical Reports Server (NTRS)

Marshall, Thomas C.; Rust, W. D.

1991-01-01

Twelve balloon soundings of the electric field in thunderstorms are reported. The maximum magnitude of E in the storms averaged 96 +/-28 kV/m, with the largest being 146 kV/m. The maximum was usually observed between vertically adjacent regions of opposite charge. Using a 1D approximation to Gauss' law, four to ten charge regions in the storms are inferred. The magnitude of the density in the charge regions varied between 0.2 and 13 nC/cu m. The vertical extent of the charge regions ranged from 130 to 2100 m. None of the present 12 storms had charge distributions that fit the long-accepted model of Simpson et al. (1937, 1941) of a lower positive charge, a main negative charge, and an upper positive charge. In addition to regions similar to the Simpson model, the present storms had screening layers at the upper and lower cloud boundaries and extra charge regions, usually in the lower part of the cloud.

On well-posedness of variational models of charged drops.

PubMed

Muratov, Cyrill B; Novaga, Matteo

2016-03-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges.

On well-posedness of variational models of charged drops

PubMed Central

Novaga, Matteo

2016-01-01

Electrified liquids are well known to be prone to a variety of interfacial instabilities that result in the onset of apparent interfacial singularities and liquid fragmentation. In the case of electrically conducting liquids, one of the basic models describing the equilibrium interfacial configurations and the onset of instability assumes the liquid to be equipotential and interprets those configurations as local minimizers of the energy consisting of the sum of the surface energy and the electrostatic energy. Here we show that, surprisingly, this classical geometric variational model is mathematically ill-posed irrespective of the degree to which the liquid is electrified. Specifically, we demonstrate that an isolated spherical droplet is never a local minimizer, no matter how small is the total charge on the droplet, as the energy can always be lowered by a smooth, arbitrarily small distortion of the droplet's surface. This is in sharp contrast to the experimental observations that a critical amount of charge is needed in order to destabilize a spherical droplet. We discuss several possible regularization mechanisms for the considered free boundary problem and argue that well-posedness can be restored by the inclusion of the entropic effects resulting in finite screening of free charges. PMID:27118921

Capillary electrophoresis of covalently functionalized single-chirality carbon nanotubes.

PubMed

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.

Coherent electron{endash}hole correlations in quantum dots

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

Joensson, L.; Steiner, M.M.; Wilkins, J.W.

1997-03-01

Using numerical time propagation of the electron{endash}hole wave function, we demonstrate how various coherent correlation effects can be observed by laser excitation of a nanoscale semiconductor quantum dot. The lowest-lying states of an electron{endash}hole pair, when appropriately excited by a laser pulse, give rise to charge oscillations that are manifested by beatings in the optical or intraband polarizations. A GaAs 5{times}25{times}25 nm{sup 3} dot in the effective-mass approximation, including the screened Coulomb interaction between the electron and a heavy or light hole, is simulated. {copyright} {ital 1997 American Institute of Physics.}

Impurity-induced moments in underdoped cuprates

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

Khaliullin, G.; Kilian, R.; Krivenko, S.

1997-11-01

We examine the effect of a nonmagnetic impurity in a two-dimensional spin liquid in the spin-gap phase, employing a drone-fermion representation of spin-1/2 operators. The properties of the local moment induced in the vicinity of the impurity are investigated and an expression for the nuclear-magnetic-resonance Knight shift is derived, which we compare with experimental results. Introducing a second impurity into the spin liquid an antiferromagnetic interaction between the moments is found when the two impurities are located on different sublattices. The presence of many impurities leads to a screening of this interaction as is shown by means of a coherent-potentialmore » approximation. Further, the Kondo screening of an impurity-induced local spin by charge carriers is discussed. {copyright} {ital 1997} {ital The American Physical Society}« less

Mobile health is worth it! Economic benefit and impact on health of a population-based mobile screening program in new Mexico.

PubMed

Brown-Connolly, Nancy E; Concha, Jeannie B; English, Jennifer

2014-01-01

HABITS for Life was a 3-year initiative to broadly deliver a statewide biometric and retinal screening program via a mobile unit throughout New Mexico at no charge to participants. The program goal-to identify health risk and improve population health status-was tested over a 3-year period. Value to participants and impact to the healthcare system were measured to quantify impact and value of investing in prevention at the community level. We used the Mobile Health Map Return-on-Investment Calculator, a mobile screening unit, biometric screening, retinography, and community coordination. Our systems included satellite, DSL, and 3G connectivity, a Tanita® (Arlington Heights, IL) automated body mass index-measuring scale, the Cholestec® (Alere™, Waltham, MA) system for biomarkers and glycosylated hemoglobin, a Canon (Melville, NY) CR-1 Mark II camera, and the Picture Archiving Communication System. In this report for the fiscal year 2011 time frame, 6,426 individuals received biometric screening, and 5,219 received retinal screening. A 15:1 return on investment was calculated; this excluded retinal screening for the under-65 year olds, estimated at $10 million in quality-adjusted life years saved. Statistically significant improvement in health status evidenced by sequential screening included a decrease in total cholesterol level (p=0.002) (n=308) and an increase in high-density lipoprotein level after the first and second screening (p=0.02 and p=0.01, respectively), but a decrease in mean random glucose level was not statistically significant (p=0.62). Retinal results indicate 28.4% (n=1,482) with a positive/abnormal finding, of which 1.79% (n=93) required immediate referral for sight-threatening retinopathy and 27% (n=1,389) required follow-up of from 3 months to 1 year. Screening programs are cost-effective and provide value in preventive health efforts. Broad use of screening programs should be considered in healthcare redesign efforts. Community-based screening is an effective strategy to identify health risk, improve access, provide motivation to change health habits, and improve physical status while returning significant value.

Interfacial Electron Transfer at Sensitized Nanocrystalline TiO2 Electrolyte Interfaces: Influence of Surface Electric Fields and Lewis-Acidic Cations

NASA Astrophysics Data System (ADS)

Barr, Timothy J.

Interfacial electron transfer reactions facilitate charge separation and recombination in dye-sensitized solar cells (DSSCs). Understanding what controls these electron transfer reactions is necessary to develop efficient DSSCs. Gerischer proposed a theory for interfacial electron transfer where the rate constant was related to the energetic overlap between the donor and acceptor states. The present work focuses on understanding how the composition of the CH3CN electrolyte influenced this overlap. It was found that the identity of the electrolyte cation tuned the energetic position of TiO2 electron acceptor states, similar to how pH influences the flatband potential of bulk semiconductors in aqueous electrolytes. For example, the onset for absorption changes, that were attributed to electrons in the TiO2 thin film, were 0.5 V more positive in Mg2+ containing electrolyte than TBA+, where TBA+ is tetrabutylammonium. Similar studies performed on mesoporous, nanocrystalline SnO2 thin films reported a similar cation dependence, but also found evidence for electrons that did not absorb in the visible region that were termed ‘phantom electrons.’. Electron injection is known to generate surface electric fields on the order of 2 MV/cm. The rearrangement of cations in response to surface electric fields, termed screening, was investigated. It was found that magnitude of the electric field and the screening dynamics were dependent on the identity of the electrolyte cation. The rate of charge recombination to the anionic iodide/triiodide redox mediator correlated with the screening ability of the cation, and was initially thought to control charge recombination. However, it was difficult to determine whether electron diffusion or driving force were also cation dependent. Therefore, a in-lab built apparatus, termed STRiVE, was constructed that could disentangle the influence electron diffusion, driving force, and electric fields had on charge recombination. It was found that electron diffusion was independent of the electrolyte cation. Furthermore, charge recombination displayed the same cation-sensitivity using both anionic and cationic redox mediators, indicating electric fields did not cause the cation-dependence of charge recombination. Instead, it was found that the electrolyte cation tuned the energetic position of the TiO2 acceptor states and modulated the driving force for charge recombination.

Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures

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

Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D.

For over 70 years, ferroelectric materials have been one of the central research topics for condensed matter physics and material science, an interest driven both by fundamental science and applications. However, ferroelectric surfaces, the key component of ferroelectric films and nanostructures, still present a significant theoretical and even conceptual challenge. Indeed, stability of ferroelectric phase per se necessitates screening of polarization charge. At surfaces, this can lead to coupling between ferroelectric and semiconducting properties of material, or with surface (electro) chemistry, going well beyond classical models applicable for ferroelectric interfaces. In this review, we summarize recent studies of surface-screening phenomenamore » in ferroelectrics. We provide a brief overview of the historical understanding of the physics of ferroelectric surfaces, and existing theoretical models that both introduce screening mechanisms and explore the relationship between screening and relevant aspects of ferroelectric functionalities starting from phase stability itself. Given that the majority of ferroelectrics exist in multiple-domain states, we focus on local studies of screening phenomena using scanning probe microscopy techniques. We discuss recent studies of static and dynamic phenomena on ferroelectric surfaces, as well as phenomena observed under lateral transport, light, chemical, and pressure stimuli. We also note that the need for ionic screening renders polarization switching a coupled physical-electrochemical process and discuss the non-trivial phenomena such as chaotic behavior during domain switching that stem from this.« less

Aggregation and disaggregation dynamics of sedimented and charged superparamagnetic micro-particles in water suspension.

PubMed

Domínguez-García, P; Pastor, J M; Rubio, M A

2011-04-01

This article presents results on the aggregation and disaggregation kinetics on a 1 μm diameter charged superparamagnetic particles dispersed in water under a constant uniaxial magnetic field in experiments with salt (KCl) added to the suspension in order to observe the behaviour of the system when the electrical properties of the particles have been screened. These particles have an electric charge and are confined between two separated 100 μm thick quartz windows, and sediment near the charged bottom wall. The electrostatic interactions that take place in this experimental setup may affect the micro-structure and colloidal stability of the suspension and thus, the dynamics of aggregation and disaggregation.

Monolithic Active Pixel Sensors (MAPS) in a Quadruple Well Technology for Nearly 100% Fill Factor and Full CMOS Pixels.

PubMed

Ballin, Jamie Alexander; Crooks, Jamie Phillip; Dauncey, Paul Dominic; Magnan, Anne-Marie; Mikami, Yoshiari; Miller, Owen Daniel; Noy, Matthew; Rajovic, Vladimir; Stanitzki, Marcel; Stefanov, Konstantin; Turchetta, Renato; Tyndel, Mike; Villani, Enrico Giulio; Watson, Nigel Keith; Wilson, John Allan

2008-09-02

In this paper we present a novel, quadruple well process developed in a modern 0.18 mm CMOS technology called INMAPS. On top of the standard process, we have added a deep P implant that can be used to form a deep P-well and provide screening of N-wells from the P-doped epitaxial layer. This prevents the collection of radiation-induced charge by unrelated N-wells, typically ones where PMOS transistors are integrated. The design of a sensor specifically tailored to a particle physics experiment is presented, where each 50 mm pixel has over 150 PMOS and NMOS transistors. The sensor has been fabricated in the INMAPS process and first experimental evidence of the effectiveness of this process on charge collection is presented, showing a significant improvement in efficiency.

Effect of Ca2+ ion concentration on adsorption of poly(carboxylate ether)-based (PCE) superplasticizer on mica.

PubMed

Wu, Bo; Chun, Byong-Wa; Gu, Le; Kuhl, Tonya L

2018-05-09

Poly(carboxylate ether)-based (PCE) superplasticizers consist of a carboxylic acid backbone and grafted poly(ethylene glycol) (PEG) side chains. Ca 2+ ion bridging mechanism is commonly purported to control PCE's adsorption on negatively charged cement particle surfaces in cement suspension, thus PCE was expected to adsorb on negatively charged surfaces in synthetic pore solutions via Ca 2+ /COO - interactions. Adsorption behaviors of a commercial PCE on negatively charged mica were studied in aqueous electrolyte solutions by a surface forces apparatus. Direct force measurements indicated that the PCE adsorbed onto mica from 0.1 M K 2 SO 4 due to K + ion chelation by the ether oxygen units CH 2 CH 2 O on the PEG chains, but surprisingly did not adsorb from either 0.1 M K 2 SO 4 with saturated Ca(OH) 2 or 0.1 M Ca(NO 3 ) 2 . The adsorption in K 2 SO 4 was weak, enabling the adsorbed PCE layers to be squeezed out under modest compression. Upon separating the surfaces, the PCE immediately achieved an identical re-adsorption. In high-calcium conditions, the PCE was highly positively charged due to Ca 2+ ion chelation by PEG chains and backbone carboxylic groups COO - , and mica also underwent charge reversal due to electrostatic adsorption/binding of Ca 2+ ions. Consequently, the interaction between mica and PCE was electrostatically repulsive and no PCE adsorption occurred. These findings can be explained by the complex interplay of ion chelation by PEG chains, electrostatic binding and screening interactions with charged surfaces in the presence of monovalent and divalent counterions, and ultimately charge reversal of both the charged surfaces and polyelectrolyte in high divalent ion conditions. Copyright © 2018 Elsevier Inc. All rights reserved.

Development of screening assays for nanoparticle toxicity assessment in human blood: preliminary studies with charged Au nanoparticles.

PubMed

Love, Sara A; Thompson, John W; Haynes, Christy L

2012-09-01

As nanoparticles have found increased use in both consumer and medical applications, corresponding increases in possible exposure to humans necessitate studies examining the impacts of these nanomaterials in biological systems. This article examines the effects of approximately 30-nm-diameter gold nanoparticles, with positively and negatively charged surface coatings in human blood. Here, we study the exposure effects, with up to 72 h of exposure to 5, 15, 25 and 50 µg/ml nanoparticles on hemolysis, reactive oxygen species (ROS) generation and platelet aggregation in subsets of cells from human blood. Assessing viability with hemolysis, results show significant changes in a concentration-dependent fashion. Rates of ROS generation were investigated using the dichlorofluorscein diacetate-based assay as ROS generation is a commonly suspected mechanism of nanoparticle toxicity; herein, ROS was not a significant factor. Optical monitoring of platelet aggregation revealed that none of the examined nanoparticles induced aggregation upon short-term exposure.

Angular Distribution and Linear Polarization of X-ray Radiation Resulting from Electron Impact Excitation of Highly Charged Ions in Debye Plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

Plasma-screening effects on the 1s _{1/2} → 2l (l = s , p ) and 1s _{1/2} → 3d _{3/2} electron-impact excitation of highly charged ions are investigated, together with their subsequent radiative decay. The analysis is performed based on the multi-configuration Dirac-Fock method and the fully relativistic distorted-wave method incorporating the Debye-Hückel potential. To explore the nature of the effects, calculations are carried out based on detailed analyses of the integrated total and magnetic sublevel cross sections, the alignment parameters, the linear polarizations, and the angular distribution of the X-ray photoemission, as well as on corresponding data calculated in various Debye lengths/environments, taking the 2p _{3/2}→ 1s _{1/2} and 3d _{3/2}→ 1s _{1/2} characteristic lines of H-like Fe^{25+} ion as an example. The present results are compared with experimental data and other theoretical predictions where available.

Internet-based recruitment system for HIV and STI screening for men who have sex with men in Estonia, 2013: analysis of preliminary outcomes.

PubMed

Ruutel, K; Lohmus, L; Janes, J

2015-04-16

The aim of the current project was to develop an Internet-based recruitment system for HIV and sexually transmitted infection (STI) screening for men who have sex with men (MSM) in Estonia in order to collect biological samples during behavioural studies. In 2013, an Internet-based HIV risk-behaviour survey was conducted among MSM living in Estonia. After completing the questionnaire, all participants were offered anonymous and free-of-charge STI testing. They could either order a urine sample kit by post to screen for chlamydia infections (including lymphogranuloma venereum (LGV)), trichomoniasis, gonorrhoea and Mycoplasma genitalium infections, or visit a laboratory for HIV, hepatitis A virus, hepatitis B virus,hepatitis C virus and syphilis screening. Of 301 participants who completed the questionnaire, 265 (88%),reported that they were MSM. Of these 265 MSM,68 (26%) underwent various types of testing. In the multiple regression analysis, Russian as the first language,previous HIV testing and living in a city or town increased the odds of testing during the study. Linking Internet-based behavioural data collection with biological sample collection is a promising approach. As there are no specific STI services for MSM in Estonia,this system could also be used as an additional option for anonymous and free-of-charge STI screening.

An Analysis of Two Thunderstorms Producing Five Negative Sprites on 12 September 2014

NASA Astrophysics Data System (ADS)

Boggs, L.; Liu, N.; Splitt, M. E.; Lazarus, S. M.; Cummer, S. A.; Rassoul, H.

2015-12-01

We present a detailed analysis of the thunderstorms and the parent lightning discharge morphologies of five confirmed negative sprites taking place in two different thunderstorms. These two thunderstorms took place in east-central and south Florida on 12 September 2014. We utilized several lightning location networks, remote magnetic field measurements, dual polarization radar, and balloon borne soundings in our analysis. Each parent discharge was immediately preceded by intra-cloud (IC) discharges between the mid-level negative and upper positive charge regions. This either allowed a second upward negative leader to escape the upper positive charge region, or encouraged a downward negative leader to be initiated and connect with ground. The discharges found in this study support the findings of Lu et al., 2012 [JGR,117, D04212, 2012] that negative sprite-parent lightning consists primarily of hybrid intra-cloud negative cloud-to-ground (IC-NCG) and bolt-from-the-blue (BFB) lightning. Our work finds these unique discharges form in thunderstorms that have an excess of mid-level negative charge and weakened upper positive charge. Due to this charge structure, these unusual discharges transfer more charge to the ground than typical negative cloud-to-ground discharges. Our study suggests that the key difference separating bolt-from-the-blue and gigantic jet discharges is an asymmetric charge structure. This acts to bring the negative leader exiting the thundercloud closer to the lateral positive screening layer, encouraging the negative leader to turn towards ground. This investigation reveals IC discharges that involve multiple convective cells and come to ground as a negative CG discharge, a breed of hybrid IC-NCG discharges, also transfer more negative charge to ground than typical negative CG discharges and are able to initiate negative sprites. From this work, the charge structures mentioned above resulted from tall, intense convective cells with low CG flash rates with high wind shear in the mid to upper regions of the cloud. This acted to create a large reservoir of mid-level negative charge and create a general asymmetry to the charge structure. The wind shear in the upper regions also acted to weaken the upper positive charge by turbulent mixing with the upper negative screening charge layer.

Strong Deformation of the Thick Electric Double Layer around a Charged Particle during Sedimentation or Electrophoresis.

PubMed

Khair, Aditya S

2018-01-23

The deformation of the electric double layer around a charged colloidal particle during sedimentation or electrophoresis in a binary, symmetric electrolyte is studied. The surface potential of the particle is assumed to be small compared to the thermal voltage scale. Additionally, the Debye length is assumed to be large compared to the particle size. These assumptions enable a linearization of the electrokinetic equations. The particle appears as a point charge in this thick-double-layer limit; the distribution of charge in the diffuse cloud surrounding it is determined by a balance of advection due to the particle motion, Brownian diffusion of ions, and electrostatic screening of the particle by the cloud. The ability of advection to deform the charge cloud from its equilibrium state is parametrized by a Péclet number, Pe. For weak advection (Pe ≪ 1), the cloud is only slightly deformed. In contrast, the cloud can be completely stripped from the particle at Pe ≫ 1; consequently, electrokinetic effects on the particle motion vanish in this regime. Therefore, in sedimentation the drag limits to Stokes' law for an uncharged particle as Pe → ∞. Likewise, the particle velocity for electrophoresis approaches Huckel's result. The strongly deformed cloud at large Pe is predicted to generate a concomitant increase in the sedimentation field in a dilute settling suspension.

Levels of visual impairment in a day centre for people with a mental handicap.

PubMed Central

Haire, A R; Vernon, S A; Rubinstein, M P

1991-01-01

A prospective study screening for visual impairment in a day centre for people with a mental handicap showed that 30% required spectacles or registration as blind or partially-sighted and a further 20% had previously unknown pathology. Carers were not reliable in identifying visual problems in their charges, and routine screening should be encouraged. High Street optometrists should be able to measure visual acuity in the individuals in this sample excluding those cared for in special care units for whom screening may be less beneficial. PMID:1941857

Ion-ion correlation, solvent excluded volume and pH effects on physicochemical properties of spherical oxide nanoparticles.

PubMed

Ovanesyan, Zaven; Aljzmi, Amal; Almusaynid, Manal; Khan, Asrar; Valderrama, Esteban; Nash, Kelly L; Marucho, Marcelo

2016-01-15

One major source of complexity in the implementation of nanoparticles in aqueous electrolytes arises from the strong influence that biological environments has on their physicochemical properties. A key parameter for understanding the molecular mechanisms governing the physicochemical properties of nanoparticles is the formation of the surface charge density. In this article, we present an efficient and accurate approach that combines a recently introduced classical solvation density functional theory for spherical electrical double layers with a surface complexation model to account for ion-ion correlation and excluded volume effects on the surface titration of spherical nanoparticles. We apply the proposed computational approach to account for the charge-regulated mechanisms on the surface chemistry of spherical silica (SiO2) nanoparticles. We analyze the effects of the nanoparticle size, as well as pH level and electrolyte concentration of the aqueous solution on the nanoparticle's surface charge density and Zeta potential. We validate our predictions for 580Å and 200Å nanoparticles immersed in acid, neutral and alkaline mono-valent aqueous electrolyte solutions against experimental data. Our results on mono-valent electrolyte show that the excluded volume and ion-ion correlations contribute significantly to the surface charge density and Zeta potential of the nanoparticle at high electrolyte concentration and pH levels, where the solvent crowding effects and electrostatic screening have shown a profound influence on the protonation/deprotonation reactions at the liquid/solute interface. The success of this approach in describing physicochemical properties of silica nanoparticles supports its broader application to study other spherical metal oxide nanoparticles. Copyright © 2015 Elsevier Inc. All rights reserved.

Role of Ions in the Regulation of Light-Harvesting

PubMed Central

Kaňa, Radek; Govindjee

2016-01-01

Regulation of photosynthetic light harvesting in the thylakoids is one of the major key factors affecting the efficiency of photosynthesis. Thylakoid membrane is negatively charged and influences both the structure and the function of the primarily photosynthetic reactions through its electrical double layer (EDL). Further, there is a heterogeneous organization of soluble ions (K+, Mg2+, Cl−) attached to the thylakoid membrane that, together with fixed charges (negatively charged amino acids, lipids), provides an electrical field. The EDL is affected by the valence of the ions and interferes with the regulation of “state transitions,” protein interactions, and excitation energy “spillover” from Photosystem II to Photosystem I. These effects are reflected in changes in the intensity of chlorophyll a fluorescence, which is also a measure of photoprotective non-photochemical quenching (NPQ) of the excited state of chlorophyll a. A triggering of NPQ proceeds via lumen acidification that is coupled to the export of positive counter-ions (Mg2+, K+) to the stroma or/and negative ions (e.g., Cl−) into the lumen. The effect of protons and anions in the lumen and of the cations (Mg2+, K+) in the stroma are, thus, functionally tightly interconnected. In this review, we discuss the consequences of the model of EDL, proposed by Barber (1980b) Biochim Biophys Acta 594:253–308) in light of light-harvesting regulation. Further, we explain differences between electrostatic screening and neutralization, and we emphasize the opposite effect of monovalent (K+) and divalent (Mg2+) ions on light-harvesting and on “screening” of the negative charges on the thylakoid membrane; this effect needs to be incorporated in all future models of photosynthetic regulation by ion channels and transporters. PMID:28018387

Molded composite pyrogen igniter for rocket motors. [solid propellant ignition

NASA Technical Reports Server (NTRS)

Heier, W. C.; Lucy, M. H. (Inventor)

1978-01-01

A lightweight pyrogen igniter assembly including an elongated molded plastic tube adapted to contain a pyrogen charge was designed for insertion into a rocket motor casing for ignition of the rocket motor charge. A molded plastic closure cap provided for the elongated tube includes an ignition charge for igniting the pyrogen charge and an electrically actuated ignition squib for igniting the ignition charge. The ignition charge is contained within a portion of the closure cap, and it is retained therein by a noncorrosive ignition pellet retainer or screen which is adapted to rest on a shoulder of the elongated tube when the closure cap and tube are assembled together. A circumferentially disposed metal ring is provided along the external circumference of the closure cap and is molded or captured within the plastic cap in the molding process to provide, along with O-ring seals, a leakproof rotary joint.

Physics in Screening Environments

NASA Astrophysics Data System (ADS)

Certik, Ondrej

In the current study, we investigated atoms in screening environments like plasmas. It is common practice to extract physical data, such as temperature and electron densities, from plasma experiments. We present results that address inherent computational difficulties that arise when the screening approach is extended to include the interaction between the atomic electrons. We show that there may arise an ambiguity in the interpretation of physical properties, such as temperature and charge density, from experimental data due to the opposing effects of electron-nucleus screening and electron-electron screening. The focus of the work, however, is on the resolution of inherent computational challenges that appear in the computation of two-particle matrix elements. Those enter already at the Hartree-Fock level. Furthermore, as examples of post Hartree-Fock calculations, we show second-order Green's function results and many body perturbation theory results of second order. A self-contained derivation of all necessary equations has been included. The accuracy of the implementation of the method is established by comparing standard unscreened results for various atoms and molecules against literature for Hartree-Fock as well as Green's function and many body perturbation theory. The main results of the thesis are presented in the chapter called Screened Results, where the behavior of several atomic systems depending on electron-electron and electron-nucleus Debye screening was studied. The computer code that we have developed has been made available for anybody to use. Finally, we present and discuss results obtained for screened interactions. We also examine thoroughly the computational details of the calculations and particular implementations of the method.

Counting the ions surrounding nucleic acids

PubMed Central

2017-01-01

Abstract Nucleic acids are strongly negatively charged, and thus electrostatic interactions—screened by ions in solution—play an important role in governing their ability to fold and participate in biomolecular interactions. The negative charge creates a region, known as the ion atmosphere, in which cation and anion concentrations are perturbed from their bulk values. Ion counting experiments quantify the ion atmosphere by measuring the preferential ion interaction coefficient: the net total number of excess ions above, or below, the number expected due to the bulk concentration. The results of such studies provide important constraints on theories, which typically predict the full three-dimensional distribution of the screening cloud. This article reviews the state of nucleic acid ion counting measurements and critically analyzes their ability to test both analytical and simulation-based models. PMID:28034959

Counter-ions at single charged wall: Sum rules.

PubMed

Samaj, Ladislav

2013-09-01

For inhomogeneous classical Coulomb fluids in thermal equilibrium, like the jellium or the two-component Coulomb gas, there exists a variety of exact sum rules which relate the particle one-body and two-body densities. The necessary condition for these sum rules is that the Coulomb fluid possesses good screening properties, i.e. the particle correlation functions or the averaged charge inhomogeneity, say close to a wall, exhibit a short-range (usually exponential) decay. In this work, we study equilibrium statistical mechanics of an electric double layer with counter-ions only, i.e. a globally neutral system of equally charged point-like particles in the vicinity of a plain hard wall carrying a fixed uniform surface charge density of opposite sign. At large distances from the wall, the one-body and two-body counter-ion densities go to zero slowly according to the inverse-power law. In spite of the absence of screening, all known sum rules are shown to hold for two exactly solvable cases of the present system: in the weak-coupling Poisson-Boltzmann limit (in any spatial dimension larger than one) and at a special free-fermion coupling constant in two dimensions. This fact indicates an extended validity of the sum rules and provides a consistency check for reasonable theoretical approaches.

Anisotropic attosecond charge carrier dynamics and layer decoupling in quasi-2D layered SnS 2

DOE PAGES

Eads, Calley N.; Bandak, Dmytro; Neupane, Mahesh R.; ...

2017-11-08

Strong quantum confinement effects lead to striking new physics in two-dimensional materials such as graphene or transition metal dichalcogenides. While spectroscopic fingerprints of such quantum confinement have been demonstrated widely, the consequences for carrier dynamics are at present less clear, particularly on ultrafast timescales. This is important for tailoring, probing, and understanding spin and electron dynamics in layered and two-dimensional materials even in cases where the desired bandgap engineering has been achieved. Here in this paper we show by means of core–hole clock spectroscopy that SnS 2 exhibits spindependent attosecond charge delocalization times (τ deloc) for carriers confined within amore » layer, τ deloc < 400 as, whereas interlayer charge delocalization is dynamically quenched in excess of a factor of 10, τ deloc > 2.7 fs. These layer decoupling dynamics are a direct consequence of strongly anisotropic screening established within attoseconds, and demonstrate that important two-dimensional characteristics are also present in bulk crystals of van der Waalslayered materials, at least on ultrafast timescales.« less

Renormalization of Coulomb interactions in a system of two-dimensional tilted Dirac fermions

NASA Astrophysics Data System (ADS)

Lee, Yu-Wen; Lee, Yu-Li

2018-01-01

We investigate the effects of long-ranged Coulomb interactions in a tilted Dirac semimetal in two dimensions by using the perturbative renormalization-group (RG) method. Depending on the magnitude of the tilting parameter, the undoped system can have either Fermi points (type I) or Fermi lines (type II). Previous studies usually performed the renormalization-group transformations by integrating out the modes with large momenta. This is problematic when the Fermi surface is open, like type-II Dirac fermions. In this work we study the effects of Coulomb interactions, following the spirit of Shankar [Rev. Mod. Phys. 66, 129 (1994), 10.1103/RevModPhys.66.129], by introducing a cutoff in the energy scale around the Fermi surface and integrating out the high-energy modes. For type-I Dirac fermions, our result is consistent with that of the previous work. On the other hand, we find that for type-II Dirac fermions, the magnitude of the tilting parameter increases monotonically with lowering energies. This implies the stability of type-II Dirac fermions in the presence of Coulomb interactions, in contrast with previous results. Furthermore, for type-II Dirac fermions, the velocities in different directions acquire different renormalization even if they have the same bare values. By taking into account the renormalization of the tilting parameter and the velocities due to the Coulomb interactions, we show that while the presence of a charged impurity leads only to charge redistribution around the impurity for type-I Dirac fermions, for type-II Dirac fermions, the impurity charge is completely screened, albeit with a very long screening length. The latter indicates that the temperature dependence of physical observables are essentially determined by the RG equations we derived. We illustrate this by calculating the temperature dependence of the compressibility and specific heat of the interacting tilted Dirac fermions.

Optical probing of quantum Hall effect of composite fermions and of the liquid-insulator transition

NASA Astrophysics Data System (ADS)

Rossella, F.; Bellani, V.; Dionigi, F.; Amado, M.; Diez, E.; Kowalik, K.; Biasiol, G.; Sorba, L.

2011-12-01

In the photoluminescence spectra of a two-dimensional electron gas in the fractional quantum Hall regime we observe the states at filling factors ν = 4/5, 5/7, 4/11 and 3/8 as clear minima in the intensity or area emission peak. The first three states are described as interacting composite fermions in fractional quantum Hall regime. The minimum in the intensity at ν = 3/8, which is not explained within this picture, can be an evidence of a suppression of the screening of the Coulomb interaction among the effective quasi-particles involved in this intriguing state. The magnetic field energy dispersion at very low temperatures is also discussed. At low field the emission follows a Landau dispersion with a screened magneto-Coulomb contribution. At intermediate fields the hidden symmetry manifests. At high field above ν = 1/3 the electrons correlate into an insulating phase, and the optical emission behaviour at the liquid-insulator transition is coherent with a charge ordering driven by Coulomb correlations.

Factors predicting health practitioners' awareness of UNHS program in Malaysian non-public hospitals.

PubMed

Ismail, Abdussalaam Iyanda; Abdul Majid, Abdul Halim; Zakaria, Mohd Normani; Abdullah, Nor Azimah Chew; Hamzah, Sulaiman; Mukari, Siti Zamratol-Mai Sarah

2018-06-01

The current study aims to examine the effects of human resource (measured with the perception of health workers' perception towards UNHS), screening equipment, program layout and screening techniques on healthcare practitioners' awareness (measured with knowledge) of universal newborn hearing screening (UNHS) in Malaysian non-public hospitals. Via cross sectional approach, the current study collected data using a validated questionnaire to obtain information on the awareness of UNHS program among the health practitioners and to test the formulated hypotheses. 51, representing 81% response rate, out of 63 questionnaires distributed to the health professionals were returned and usable for statistical analysis. The survey instruments involving healthcare practitioners' awareness, human resource, program layout, screening instrument, and screening techniques instruments were adapted and scaled with 7-point Likert scale ranging from 1 (little) to 7 (many). Partial Least Squares (PLS) algorithm and bootstrapping techniques were employed to test the hypotheses of the study. With the result involving beta values, t-values and p-values (i.e. β=0.478, t=1.904, p<0.10; β=0.809, t=3.921, p<0.01; β= -0.436, t=1.870, p<0.10), human resource, measured with training, functional equipment and program layout, are held to be significant predictors of enhanced knowledge of health practitioners. Likewise, program layout, human resource, screening technique and screening instrument explain 71% variance in health practitioners' awareness. Health practitioners' awareness is explained by program layout, human resource, and screening instrument with effect size (f2) of 0.065, 0.621, and 0.211 respectively, indicating that program layout, human resource, and screening instrument have small, large and medium effect size on health practitioners' awareness respectively. However, screening technique has zero effect on health practitioners' awareness, indicating the reason why T-statistics is not significant. Having started the UNHS program in 2003, non-public hospitals have more experienced and well-trained employees dealing with the screening tools and instrument, and the program layout is well structured in the hospitals. Yet, the issue of homogeneity exists. Non-public hospitals charge for the service they render, and, in turn, they would ensure quality service, given that they are profit-driven and/or profit-making establishments, and that they would have no option other than provision of value-added and innovative services. The employees in the non-public hospitals have less screening to carry out, given the low number of babies delivered in the private hospitals. In addition, non-significant relationship between screening techniques and healthcare practitioners' awareness of UNHS program is connected with the fact that the techniques that are practiced among public and non-public hospital are similar and standardized. Limitations and suggestions were discussed. Copyright © 2018 Elsevier B.V. All rights reserved.

Ligand solvation in molecular docking.

PubMed

Shoichet, B K; Leach, A R; Kuntz, I D

1999-01-01

Solvation plays an important role in ligand-protein association and has a strong impact on comparisons of binding energies for dissimilar molecules. When databases of such molecules are screened for complementarity to receptors of known structure, as often occurs in structure-based inhibitor discovery, failure to consider ligand solvation often leads to putative ligands that are too highly charged or too large. To correct for the different charge states and sizes of the ligands, we calculated electrostatic and non-polar solvation free energies for molecules in a widely used molecular database, the Available Chemicals Directory (ACD). A modified Born equation treatment was used to calculate the electrostatic component of ligand solvation. The non-polar component of ligand solvation was calculated based on the surface area of the ligand and parameters derived from the hydration energies of apolar ligands. These solvation energies were subtracted from the ligand-receptor interaction energies. We tested the usefulness of these corrections by screening the ACD for molecules that complemented three proteins of known structure, using a molecular docking program. Correcting for ligand solvation improved the rankings of known ligands and discriminated against molecules with inappropriate charge states and sizes.

Influence of pressure and volume on superconductivity in Mg1-xAlxB2 and Mg(B1-yCy)2

NASA Astrophysics Data System (ADS)

Sharma, Roopam; Singh, Namita; Khenata, R.; Varshney, Dinesh

2018-05-01

A quantitative analysis of observed parameters is studied that influences superconducting state in Al (C) doped MgB2. The three square well model with three interactions namely, the Coulomb the electron-phonon and the electron- charge fluctuations is based on indirect-exchange Cooper pairing of electrons (quasiparticles) via adhoc attractive charge fluctuations apart from phonons. The relevant energy gap expressions are solved. The indirect-exchange formalism provides a unique set of electronic parameters [electron-phonon (λσσph), electron-charge fluctuations (λσσpl), electron-electron (μσσ) and Coulomb screening parameter (μσσ*)] which, in particular, reproduce the dependence of Tc on Al (C) doping concentration and pressure P. Also, the variation in slope dTc/dP with increased Al (C) substitution (0 ≤ x ≤ 0.5)(0 ≤ y ≤ 0.125) is studied. Moreover, variation of dlnTc/dV Å-3 as a function of electron-phonon coupling strength and as a function of Coulomb screening parameter is studied.

Emission current from a single micropoint of explosive emission cathode

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

Wu, Ping; Science and Technology on High Power Microwave Laboratory, Northwest Institute of Nuclear Technology, Xi'an 710024; Sun, Jun

Explosive emission cathodes (EECs) are widely used due to their large current. There has been much research on the explosive electron emission mechanism demonstrating that a current density of 10{sup 8}–10{sup 9 }A/cm{sup 2} is necessary for a micropoint to explode in several nanoseconds and the micropoint size is in micron-scale according to the observation of the cathode surface. This paper, however, makes an effort to research the current density and the micropoint size in another way which considers the space charge screening effect. Our model demonstrates that the relativistic effect is insignificant for the micropoint emission due to the smallmore » size of the micropoint and uncovers that the micron-scale size is an intrinsic demand for the micropoint to reach a space charge limited current density of 10{sup 8}–10{sup 9 }A/cm{sup 2}. Meanwhile, our analysis shows that as the voltage increases, the micropoint emission will turn from a field limited state to a space charge limited state, which makes the steady-state micropoint current density independent of the cathode work function and much less dependent on the electric field and the field enhancement factor than that predicted by the Fowler-Nordheim formula.« less

Sensing Coulomb impurities with 1/f noise in 3D Topological Insulator

NASA Astrophysics Data System (ADS)

Bhattacharyya, Semonti; Banerjee, Mitali; Nhalil, Hariharan; Elizabeth, Suja; Ghosh, Arindam

2015-03-01

Electrical transport in the non-trivial surface states of bulk Topological Insulator (TI) reveal several intriguing properties ranging from bipolar field effect transistor action, weak antilocalization in quantum transport, to the recently discovered quantum anomalous Hall effect. Many of these phenomena depend crucially on the nature of disorder and its screening by the Dirac Fermions at the TI surface. We have carried out a systematic study of low-frequency 1/f noise in Bi1.6Sb0.4Te2Se1 single crystals, to explore the dominant source of scattering of surface electrons and monitor relative contributions of the surface and bulk channels. Our results reveal that while trapped coulomb impurities at the substrate-TI interface are dominating source of scattering for thin (10 nm) TI, charged crystal disorder contribute strongly in thick TI (110 nm) channels. An unexpected maximum at 25K in noise from thick TI devices indicate scattering of the surface states by a cooperative charge dynamics in the bulk of the TI, possibly associated with the Selenium vacancies. Our experiment demonstrates, for the first time, impact of the bulk charge distribution on the surface state transport in TIs that could be crucial to the implementation of these materials in electronic applications.

Electrodynamics of Lipid Membrane Interactions in the Presence of Zwitterionic Buffers

PubMed Central

Koerner, Megan M.; Palacio, Luis A.; Wright, Johnnie W.; Schweitzer, Kelly S.; Ray, Bruce D.; Petrache, Horia I.

2011-01-01

Due to thermal motion and molecular polarizability, electrical interactions in biological systems have a dynamic character. Zwitterions are dipolar molecules that typically are highly polarizable and exhibit both a positive and a negative charge depending on the pH of the solution. We use multilamellar structures of common lipids to identify and quantify the effects of zwitterionic buffers that go beyond the control of pH. We use the fact that the repeat spacing of multilamellar lipid bilayers is a sensitive and accurate indicator of the force balance between membranes. We show that common buffers can in fact charge up neutral membranes. However, this electrostatic effect is not immediately recognized because of the concomitant modification of dispersion (van der Waals) forces. We show that although surface charging can be weak, electrostatic forces are significant even at large distances because of reduced ionic screening and reduced van der Waals attraction. The zwitterionic interactions that we identify are expected to be relevant for interfacial biological processes involving lipid bilayers, and for a wide range of biomaterials, including amino acids, detergents, and pharmaceutical drugs. An appreciation of zwitterionic electrodynamic character can lead to a better understanding of molecular interactions in biological systems and in soft materials in general. PMID:21767488

Profiling of Current Transients in Capacitor Type Diamond Sensors

PubMed Central

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-01-01

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo’s theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μe = 4000 cm2/Vs and holes μh = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion Da = 97 cm2/s and the carrier recombination lifetime τR,CVD ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond. PMID:26061200

Microscopic Theory of Supercapacitors

NASA Astrophysics Data System (ADS)

Skinner, Brian Joseph

As new energy technologies are designed and implemented, there is a rising demand for improved energy storage devices. At present the most promising class of these devices is the electric double-layer capacitor (EDLC), also known as the supercapacitor. A number of recently created supercapacitors have been shown to produce remarkably large capacitance, but the microscopic mechanisms that underlie their operation remain largely mysterious. In this thesis we present an analytical, microscopic-level theory of supercapacitors, and we explain how such large capacitance can result. Specifically, we focus on four types of devices that have been shown to produce large capacitance. The first is a capacitor composed of a clean, low-temperature two-dimensional electron gas adjacent to a metal gate electrode. Recent experiments have shown that such a device can produce capacitance as much as 40% larger than that of a conventional plane capacitor. We show that this enhanced capacitance can be understood as the result of positional correlations between electrons and screening by the gate electrode in the form of image charges. Thus, the enhancement of the capacitance can be understood primarily as a classical, electrostatic phenomenon. Accounting for the quantum mechanical properties of the electron gas provides corrections to the classical theory, and these are discussed. We also present a detailed numerical calculation of the capacitance of the system based on a calculation of the system's ground state energy using the variational principle. The variational technique that we develop is broadly applicable, and we use it here to make an accurate comparison to experiment and to discuss quantitatively the behavior of the electrons' correlation function. The second device discussed in this thesis is a simple EDLC composed of an ionic liquid between two metal electrodes. We adopt a simple description of the ionic liquid and show that for realistic parameter values the capacitance can be as much as three times larger than that of a plane capacitor with thickness equal to the ion diameter. As in the previous system, this large capacitance is the result of image charge formation in the metal electrode and positional correlations between discrete ions that comprise the electric double-layer. We show that the maximum capacitance scales with the temperature to the power -1/3, and that at moderately large voltage the capacitance also decays as the inverse one third power of voltage. These results are confirmed by a Monte Carlo simulation. The third type of device we consider is that of a porous supercapacitor, where the electrode is made from a conducting material with a dense arrangement of narrow, planar pores into which ionic liquid can enter when a voltage is applied. In this case we show that when the electrode is metallic the narrow pores aggressively screen the interaction between neighboring ions in a pore, leading to an interaction energy between ions that decays exponentially. This exponential interaction between ions allows the capacitance to be nearly an order of magnitude larger than what is predicted by mean-field theories. This result is confirmed by a Monte Carlo simulation. We also present a theory for the capacitance when the electrode is not a perfect metal, but has a finite electronic screening radius. When this screening radius is larger than the distance between pores, ions begin to interact across multiple pores and the capacitance is determined by the Yukawa-like interaction of a three-dimensional, correlated arrangement of ions. Finally, we consider the case of supercapacitor electrodes made from a stack of graphene sheets with randomly-inserted "spacer" molecules. For such devices, experiments have produced very large capacitance despite the small density of states of the electrode material, which would seem to imply poor screening of the ionic charge. We show that these large capacitance values can be understood as the result of collective entrance of ions into the graphene stack (GS) and the renormalization of the ionic charge produced by nonlinear screening. The collective behavior of ions results from the strong elastic energy associated with intercalated ions deforming the GS, which creates an effective attraction between them. The result is the formation of "disks" of charge that enter the electrode collectively and have their charge renormalized by the strong, nonlinear screening of the surrounding graphene layers. This renormalization leads to a capacitance that at small voltages increases linearly with voltage and is enhanced over mean-field predictions by a large factor proportional to the number of ions within the disk to the power 9/4. At large voltages, the capacitance is dictated by the physics of graphite intercalation compounds and is proportional to the voltage raised to the power -4/5. We also examine theoretically the case where the effective fine structure constant of the GS is a small parameter, and we uncover a wealth of scaling regimes.

Meson properties in magnetized quark matter

NASA Astrophysics Data System (ADS)

Wang, Ziyue; Zhuang, Pengfei

2018-02-01

We study neutral and charged meson properties in the magnetic field. Taking the bosonization method in a two-flavor Nambu-Jona-Lasinio model, we derive effective meson Lagrangian density with minimal coupling to the magnetic field, by employing derivative expansion for both the meson fields and Schwinger phases. We extract from the effective Lagrangian density the meson curvature, pole and screening masses. As the only Goldstone mode, the neutral pion controls the thermodynamics of the system and propagates the long range quark interaction. The magnetic field breaks down the space symmetry, and the quark interaction region changes from a sphere in vacuum to a ellipsoid in magnetic field.

A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides

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

Ivanov, Alexander S.; Bryantsev, Vyacheslav S.

An accurate description of solvation effects for trivalent lanthanide ions is a main stumbling block to the qualitative prediction of selectivity trends along the lanthanide series. In this work, we propose a simple model to describe the differential effect of solvation in the competitive binding of a ligand by lanthanide ions by including weakly co-ordinated counterions in the complexes of more than a +1 charge. The success of the approach to quantitatively reproduce selectivities obtained from aqueous phase complexation studies demonstrates its potential for the design and screening of new ligands for efficient size-based separation.

A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides

DOE PAGES

Ivanov, Alexander S.; Bryantsev, Vyacheslav S.

2016-06-20

An accurate description of solvation effects for trivalent lanthanide ions is a main stumbling block to the qualitative prediction of selectivity trends along the lanthanide series. In this work, we propose a simple model to describe the differential effect of solvation in the competitive binding of a ligand by lanthanide ions by including weakly co-ordinated counterions in the complexes of more than a +1 charge. The success of the approach to quantitatively reproduce selectivities obtained from aqueous phase complexation studies demonstrates its potential for the design and screening of new ligands for efficient size-based separation.

A Modeling Study of the Spatial Structure of Electric Fields Generated by Electrified Clouds with Screening Layers

NASA Astrophysics Data System (ADS)

Biagi, C. J.; Cummins, K. L.

2015-12-01

The growing possibility of inexpensive airborne observations of electric fields using one or more small UAVs increases the importance of understanding what can be determined about cloud electrification and associated electric fields outside cloud boundaries. If important information can be inferred from carefully selected flight paths outside of a cloud, then the aircraft and its instrumentation will be much cheaper to develop and much safer to operate. These facts have led us to revisit this long-standing topic using quasi-static, finite-element modeling inside and outside arbitrarily shaped clouds with a variety of internal charge distributions. In particular, we examine the effect of screening layers on electric fields outside of electrified clouds by comparing modeling results for charged clouds having electrical conductivities that are both equal to and lower than the surrounding clear air. The comparisons indicate that the spatial structure of the electric field is approximately the same regardless of the difference in the conductivities between the cloud and clear air and the formation of a screening layer, even for altitude-dependent electrical conductivities. This result is consistent with the numerical modeling results reported by Driscoll et al [1992]. The similarity of the spatial structure of the electric field outside of clouds with and without a screening layer suggests that "bulk" properties related to cloud electrification might be determined using measurements of the electric field at multiple locations in space outside the cloud, particularly at altitude. Finally, for this somewhat simplified model, the reduction in electric field magnitude outside the cloud due to the presence of a screening layer exhibits a simple dependence on the difference in conductivity between the cloud and clear air. These results are particularly relevant for studying clouds that are not producing lightning, such as developing thunderstorms and decaying anvils associated with mature storm systems.Driscoll K.T., R.J. Blakeslee, M.E. Baginski, 1992, A modeling study of the time-averaged electric currents in the vicinity of isolated thunderstorms, J. Geophys. Res., 97, D11, pp 11535-11551.

Variable Shadow Screens for Imaging Optical Devices

NASA Technical Reports Server (NTRS)

Lu, Ed; Chretien, Jean L.

2004-01-01

Variable shadow screens have been proposed for reducing the apparent brightnesses of very bright light sources relative to other sources within the fields of view of diverse imaging optical devices, including video and film cameras and optical devices for imaging directly into the human eye. In other words, variable shadow screens would increase the effective dynamic ranges of such devices. Traditionally, imaging sensors are protected against excessive brightness by use of dark filters and/or reduction of iris diameters. These traditional means do not increase dynamic range; they reduce the ability to view or image dimmer features of an image because they reduce the brightness of all parts of an image by the same factor. On the other hand, a variable shadow screen would darken only the excessively bright parts of an image. For example, dim objects in a field of view that included the setting Sun or bright headlights could be seen more readily in a picture taken through a variable shadow screen than in a picture of the same scene taken through a dark filter or a narrowed iris. The figure depicts one of many potential variations of the basic concept of the variable shadow screen. The shadow screen would be a normally transparent liquid-crystal matrix placed in front of a focal-plane array of photodetectors in a charge-coupled-device video camera. The shadow screen would be placed far enough from the focal plane so as not to disrupt the focal-plane image to an unacceptable degree, yet close enough so that the out-of-focus shadows cast by the screen would still be effective in darkening the brightest parts of the image. The image detected by the photodetector array itself would be used as feedback to drive the variable shadow screen: The video output of the camera would be processed by suitable analog and/or digital electronic circuitry to generate a negative partial version of the image to be impressed on the shadow screen. The parts of the shadow screen in front of those parts of the image with brightness below a specified threshold would be left transparent; the parts of the shadow screen in front of those parts of the image where the brightness exceeded the threshold would be darkened by an amount that would increase with the excess above the threshold.

One Size Does Not Fit All: The Effect of Chain Length and Charge Density of Poly(ethylene imine) Based Copolymers on Delivery of pDNA, mRNA, and RepRNA Polyplexes.

PubMed

Blakney, Anna K; Yilmaz, Gokhan; McKay, Paul F; Becer, C Remzi; Shattock, Robin J

2018-05-03

Nucleic acid delivery systems are commonly translated between different modalities, such as DNA and RNA of varying length and structure, despite physical differences in these molecules that yield disparate delivery efficiency with the same system. Here, we synthesized a library of poly(2-ethyl-2-oxazoline)/poly(ethylene imine) copolymers with varying molar mass and charge densities in order to probe how pDNA, mRNA, and RepRNA polyplex characteristics affect transfection efficiency. The library was utilized in a full factorial design of experiment (DoE) screening, with outputs of luciferase expression, particle size, surface charge, and particle concentration. The optimal copolymer molar mass and charge density was found as 83 kDa/100%, 72 kDa/100%, and 45 kDa/80% for pDNA, RepRNA, and mRNA, respectively. While 10 of the synthesized copolymers enhanced the transfection efficiency of pDNA and mRNA, only 2 copolymers enhanced RepRNA transfection efficiency, indicating a narrow and more stringent design space for RepRNA. These findings suggest that there is not a "one size fits all" polymer for different nucleic acid species.

Ligand-modulated interactions between charged monolayer-protected Au144 (SR)60 gold nanoparticles in physiological saline

NASA Astrophysics Data System (ADS)

Villarreal, Oscar; Chen, Liao; Whetten, Robert; Yacaman, Miguel

2015-03-01

We studied the interactions of functionalized Au144 nanoparticles (NPs) in a near-physiological environment through all-atom molecular dynamics simulations. The AuNPs were coated with a homogeneous selection of 60 thiolates: 11-mercapto-1-undecanesulfonate, 5-mercapto-1-pentanesulfonate, 5-mercapto-1-pentane-amine, 4-mercapto-benzoate or 4-mercapto-benzamide. These ligands were selected to elucidate how the aggregation behavior depends on the ligands' sign of charge, length, and flexibility. Simulating the dynamics of a pair of identical AuNPs in a cell of saline of 150 mM NaCl in addition to 120 Na+/Cl- counter-ions, we computed the aggregation affinities from the potential of mean force as a function of the pair separation. We found that NPs coated with negatively charged, short ligands have the strongest affinities mediated by multiple Na+ counter-ions residing on a plane in-between the pair and forming ``salt bridges'' to both NPs. Positively charged NPs have weaker affinities, as Cl counter-ions form fewer and weaker salt bridges. The longer ligands' large fluctuations disfavor the forming of salt bridges, enable hydrophobic contact between the exposed hydrocarbon chains and interact at greater separations due to the fact that the screening effect is rather incomplete. Supported by the CONACYT, NIH, NSF and TACC.

Partial Model of Insulator/Insulator Contact Charging

NASA Technical Reports Server (NTRS)

Hogue, Michael; Calle, C. I.; Buhler, C. R.; Mucciolo, E. R.

2005-01-01

Two papers present a two-phase equilibrium model that partly explains insulator/ insulator contact charging. In this model, a vapor of ions within a gas is in equilibrium with a submonolayer of ions of the same species that have been adsorbed on the surface of an insulator. The surface is modeled as having localized states, each with a certain energy of adsorption for an ion. In an earlier version of the model described in the first paper, the ions do not interact with each other. Using the grand canonical ensemble, the chemical potentials of both vapor and absorbed phases are derived and equated to determine the vapor pressure. If a charge is assigned to the vapor particles (in particular, if single ionization is assumed), then the surface charge density associated with adsorbed ions can be calculated as a function of pressure. In a later version of the model presented in the second paper, the submodel of the vapor phase is extended to include electrostatic interactions between vapor ions and adsorbed ones as well as the screening effect, at a given distance from the surface, of ions closer to the surface. Theoretical values of this model closely match preliminary experimental data on the discharge of insulators as a function of pressure.

Inexpensive and fast pathogenic bacteria screening using field-effect transistors.

PubMed

Formisano, Nello; Bhalla, Nikhil; Heeran, Mel; Reyes Martinez, Juana; Sarkar, Amrita; Laabei, Maisem; Jolly, Pawan; Bowen, Chris R; Taylor, John T; Flitsch, Sabine; Estrela, Pedro

2016-11-15

While pathogenic bacteria contribute to a large number of globally important diseases and infections, current clinical diagnosis is based on processes that often involve culturing which can be time-consuming. Therefore, innovative, simple, rapid and low-cost solutions to effectively reduce the burden of bacterial infections are urgently needed. Here we demonstrate a label-free sensor for fast bacterial detection based on metal-oxide-semiconductor field-effect transistors (MOSFETs). The electric charge of bacteria binding to the glycosylated gates of a MOSFET enables quantification in a straightforward manner. We show that the limit of quantitation is 1.9×10(5) CFU/mL with this simple device, which is more than 10,000-times lower than is achieved with electrochemical impedance spectroscopy (EIS) and matrix-assisted laser desorption ionisation time-of-flight mass spectrometry (MALDI-ToF) on the same modified surfaces. Moreover, the measurements are extremely fast and the sensor can be mass produced at trivial cost as a tool for initial screening of pathogens. Copyright © 2016 Elsevier B.V. All rights reserved.

On the Debye-Hückel effect of electric screening

NASA Astrophysics Data System (ADS)

Campos, L. M. B. C.; Lau, F. J. P.

2014-07-01

The paper considers non-linear self-consistent electric potential equation (Sec. I), due to a cloud made of a single species of electric charges, satisfying a Boltzmann distribution law (Sec. II). Exact solutions are obtained in a simple logarithmic form, in three cases: (Sec. III) spherical radial symmetry; (Sec. IV) plane parallel symmetry; (Sec. V) a special case of azimuthal-cylindrical symmetry. All these solutions, and their transformations (Sec. VI), involve the Debye-Hückel radius; the latter was originally defined from a solution of the linearized self-consistent potential equation. Using an exact solution of the self-consistent potential equation, the distance at which the potential vanishes differs from the Debye-Hückel radius by a factor of √2 . The preceding (Secs. II-VI) simple logarithmic exact solutions of the self-consistent potential equations involve no arbitrary constants, and thus are special or singular integrals not the general integral. The general solution of the self-consistent potential equation is obtained in the plane parallel case (Sec. VII), and it involves two arbitrary constants that can be reduced to one via a translation (Sec. VIII). The plots of dimensionless potential (Figure 1), electric field (Figure 2), charge density (Figure 3), and total charge between ζ and infinity (Figure 4), versus distance normalized to Debye-Hückel radius ζ ≡ z/a, show that (Sec. IX) there is a continuum of solutions, ranging from a charge distribution concentrated inside the Debye-Hückel radius to one spread-out beyond it. The latter case leads to the limiting case of logarithmic potential, and stronger electric field; the former case, of very concentrated charge distribution, leads to a fratricide effect and weaker electric field.

Coulomb Problem for Z > Zcr in Doped Graphene

NASA Astrophysics Data System (ADS)

Kuleshov, V. M.; Mur, V. D.; Fedotov, A. M.; Lozovik, Yu. E.

2017-12-01

The dynamics of charge carriers in doped graphene, i.e., graphene with a gap in the energy spectrum depending on the substrate, in the presence of a Coulomb impurity with charge Z is considered within the effective two-dimensional Dirac equation. The wave functions of carriers with conserved angular momentum J = M + 1/2 are determined for a Coulomb potential modified at small distances. This case, just as any two-dimensional physical system, admits both integer and half-integer quantization of the orbital angular momentum in plane, M = 0, ±1, ±2, …. For J = 0, ±1/2, ±1, critical values of the effective charge Z cr( J, n) are calculated for which a level with angular momentum J and radial quantum numbers n = 0 and n = 1 reaches the upper boundary of the valence band. For Z < Z cr ( J, n = 0), the energy of a level is presented as a function of charge Z for the lowest values of orbital angular momentum M, the level with J = 0 being the first to descend to the band edge. For Z > Z cr ( J, n = 0), scattering phases are calculated as a function of hole energy for several values of supercriticality, as well as the positions ɛ0 and widths γ of quasistationary states as a function of supercriticality. The values of ɛ0* and width γ* are pointed out for which quasidiscrete levels may show up as Breit-Wigner resonances in the scattering of holes by a supercritical impurity. Since the phases are real, the partial scattering matrix is unitary, so that the radial Dirac equation is consistent even for Z > Z cr. In this single-particle approximation, there is no spontaneous creation of electron-hole pairs, and the impurity charge cannot be screened by this mechanism.

On the Debye–Hückel effect of electric screening

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

Campos, L. M. B. C.; Lau, F. J. P.

2014-07-15

The paper considers non-linear self-consistent electric potential equation (Sec. I), due to a cloud made of a single species of electric charges, satisfying a Boltzmann distribution law (Sec. II). Exact solutions are obtained in a simple logarithmic form, in three cases: (Sec. III) spherical radial symmetry; (Sec. IV) plane parallel symmetry; (Sec. V) a special case of azimuthal-cylindrical symmetry. All these solutions, and their transformations (Sec. VI), involve the Debye-Hückel radius; the latter was originally defined from a solution of the linearized self-consistent potential equation. Using an exact solution of the self-consistent potential equation, the distance at which the potentialmore » vanishes differs from the Debye-Hückel radius by a factor of √(2). The preceding (Secs. II–VI) simple logarithmic exact solutions of the self-consistent potential equations involve no arbitrary constants, and thus are special or singular integrals not the general integral. The general solution of the self-consistent potential equation is obtained in the plane parallel case (Sec. VII), and it involves two arbitrary constants that can be reduced to one via a translation (Sec. VIII). The plots of dimensionless potential (Figure 1), electric field (Figure 2), charge density (Figure 3), and total charge between ζ and infinity (Figure 4), versus distance normalized to Debye-Hückel radius ζ ≡ z/a, show that (Sec. IX) there is a continuum of solutions, ranging from a charge distribution concentrated inside the Debye-Hückel radius to one spread-out beyond it. The latter case leads to the limiting case of logarithmic potential, and stronger electric field; the former case, of very concentrated charge distribution, leads to a fratricide effect and weaker electric field.« less

Introducing electron capture into the unitary-convolution-approximation energy-loss theory at low velocities

NASA Astrophysics Data System (ADS)

Schiwietz, G.; Grande, P. L.

2011-11-01

Recent developments in the theoretical treatment of electronic energy losses of bare and screened ions in gases are presented. Specifically, the unitary-convolution-approximation (UCA) stopping-power model has proven its strengths for the determination of nonequilibrium effects for light as well as heavy projectiles at intermediate to high projectile velocities. The focus of this contribution will be on the UCA and its extension to specific projectile energies far below 100 keV/u, by considering electron-capture contributions at charge-equilibrium conditions.

Attractive potential around a thermionically emitting microparticle.

PubMed

Delzanno, G L; Lapenta, G; Rosenberg, M

2004-01-23

We present a simulation study of the charging of a dust grain immersed in a plasma, considering the effect of thermionic electron emission from the grain. It is shown that the orbit motion limited theory is no longer reliable when electron emission becomes large: screening can no longer be treated within the Debye-Huckel approach and an attractive potential well can form, leading to the possibility of attractive forces on other grains with the same polarity. We suggest to perform laboratory experiments where emitting dust grains could be used to create nonconventional dust crystals or macromolecules.

Advanced processing methods to introduce and preserve dipole orientation in organic electro-optic materials for next generation photonic devices

NASA Astrophysics Data System (ADS)

Huang, Su

Organic electro-optic (E-O) materials have attracted considerable research attention in the past 20 years due to their rising potentials in a lot of novel photonic applications, such as high-speed telecommunication, terahertz generation and ultra-fast optical interconnections. Chapter 2 of this dissertation focuses on a barrier layer approach to improve the poling efficiency of electro-optic polymers. First of all, high conduction current from excessive charge injection is identified as a fundamental challenge of effective poling. After analyzing the conduction mechanism, we introduce a sol-gel derived thin titanium dioxide (TiO2) layer that can significantly block excessive charge injection and reduce the leakage current during high field poling. Ultralarge E-O coefficients, up to 160-350 pm/V at 1310 nm have been achieved by poling with such a barrier, which are 26%-40% higher than the results poled without such a TiO2 layer. This enhancement is explained by the suppressed charge injection and space charge accumulation by the insertion of the high injection barrier from the TiO2 barrier layer. In Chapter 3, the impact of the inserted barrier layer on the temporal alignment stability of E-O polymers is discussed. Considerable stability enhancement is confirmed using both standard 500-hour temporal alignment stability test at 85 °C and thermally stimulated discharge method. We suggest that the enhancement comes from improved stability of the screening charge. During poling the additional barrier layer helps to lower the injection and thus the space charge accumulation. And this reduced space charge accumulation further helps to replace the space charge part in the total formulation of screening charge with more stable interface trapped charge. We thus expand this knowledge to a group of other materials that can also block excessive charge injection and suppressed space charge accumulation, including dielectric polymers polyvinyl alcohol (PVA), poly(4-vinylphenol) (PVP) and TOPAS as well as ferroelectric polymer poly(vinylidene fluoride-co-trifluoroethylene) (P(VDF-TrFE), 65/35 copolymer), which differ largely from the others in dielectric constant, conductivity and surface properties. The only common feature of them is that they all lowered the charge injection and leakage current for 1-2 orders during poling. On every buffer layer we tried, similar trend of stability enhancement is found. These results suggest that the observed temporal stability enhancement is indeed an effect from the abovementioned mechanism. Chapter 4 focuses on the development of an innovative new poling method, which utilizes pyroelectric effect instead of external power sources to overcome the limitations of conventional contact poling and corona poling. With careful theory assisted design, we developed a reliable protocol to efficiently introduce dipole orientation in organic E-O materials by heating and cooling them with detachable pyroelectric crystals. This new method can potentially improve the process adaptability of organic E-O materials in a variety of photonic devices. Large Pockels coefficients (up to 81 pm/V at 1.3 micron) have been successfully achieved in thin films poled using this method. The effective fields in these experiments are estimated to be around 0.5 to 0.9 MV/cm, which agree well with the electrostatics analysis using an idealized model. The same method is directly applied to surface modified hybrid polymer silicon slot waveguide ring-resonator modulators devices. A 25 pm/V tunability of resonance peak wavelength shift has been realized, which was higher than any reported results in similar devices. Chapter 5 discusses about the possible application of the pyroelectric poling in a multi-stack waveguide device architecture. A long-existing challenge to pole E-O polymer based photonic devices is how to effectively drop the poling voltage to the core layer, which is usually sandwiched between two dielectric claddings. In the past, this was done by using relatively conductive claddings, which on the other hand can bring larger optical loss and dielectric loss to the waveguide. Thus careful engineering compromise must be made between better poling efficiency and lower loss. Pyroelectric poling as discussed in Chapter 4 opens up new possibilities. In this chapter, it is demonstrated that E-O polymer films can be poled even with 3 orders thicker dielectric layer in circuit using pyroelectric poling. The theoretical analysis matches well with the experimental results. (Abstract shortened by UMI.).

Effective charge measurements reveal selective and preferential accumulation of anions, but not cations, at the protein surface in dilute salt solutions

PubMed Central

Gokarn, Yatin R; Fesinmeyer, R Matthew; Saluja, Atul; Razinkov, Vladimir; Chase, Susan F; Laue, Thomas M; Brems, David N

2011-01-01

Specific-ion effects are ubiquitous in nature; however, their underlying mechanisms remain elusive. Although Hofmeister-ion effects on proteins are observed at higher (>0.3M) salt concentrations, in dilute (<0.1M) salt solutions nonspecific electrostatic screening is considered to be dominant. Here, using effective charge (Q*) measurements of hen-egg white lysozyme (HEWL) as a direct and differential measure of ion-association, we experimentally show that anions selectively and preferentially accumulate at the protein surface even at low (<100 mM) salt concentrations. At a given ion normality (50 mN), the HEWL Q* was dependent on anion, but not cation (Li+, Na+, K+, Rb+, Cs+, GdnH+, and Ca2+), identity. The Q* decreased in the order F− > Cl− > Br− > NO3− ∼ I− > SCN− > ClO4− ≫ SO42−, demonstrating progressively greater binding of the monovalent anions to HEWL and also show that the SO42− anion, despite being strongly hydrated, interacts directly with the HEWL surface. Under our experimental conditions, we observe a remarkable asymmetry between anions and cations in their interactions with the HEWL surface. PMID:21432935

Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

NASA Technical Reports Server (NTRS)

Rule, D. W.

1977-01-01

The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

Electrical manipulation of oligonucleotides grafted to charged surfaces.

PubMed

Rant, Ulrich; Arinaga, Kenji; Fujita, Shozo; Yokoyama, Naoki; Abstreiter, Gerhard; Tornow, Marc

2006-09-21

The electrical manipulation of short DNA molecules on surfaces offers novel functionalities with fascinating possibilities in the field of bio-interfaces. Here we present systematic investigations of the electrical interactions which govern the structure of oligonucleotides on charged gold surfaces. Successively, we address influences of the applied field strength, the role of DC electrode potentials, in particular for polycrystalline surfaces, as well as screening effects of the surrounding electrolyte solution. Data obtained for single and double stranded DNA exhibit differences which can be attributed to the dissimilar flexibility of the different molecular conformations. A comparison of the experimental results with a basic model shows how the alignment of the molecules adjusts according to a balance between electrically induced ordering and stochastic thermal motions. The presented conclusions are expected to be of general relevance for the behaviour of polyelectrolytes exposed to localized electric fields at interfaces.

Monolithic Active Pixel Sensors (MAPS) in a Quadruple Well Technology for Nearly 100% Fill Factor and Full CMOS Pixels

PubMed Central

Ballin, Jamie Alexander; Crooks, Jamie Phillip; Dauncey, Paul Dominic; Magnan, Anne-Marie; Mikami, Yoshinari; Miller, Owen Daniel; Noy, Matthew; Rajovic, Vladimir; Stanitzki, Marcel; Stefanov, Konstantin; Turchetta, Renato; Tyndel, Mike; Villani, Enrico Giulio; Watson, Nigel Keith; Wilson, John Allan

2008-01-01

In this paper we present a novel, quadruple well process developed in a modern 0.18 μm CMOS technology called INMAPS. On top of the standard process, we have added a deep P implant that can be used to form a deep P-well and provide screening of N-wells from the P-doped epitaxial layer. This prevents the collection of radiation-induced charge by unrelated N-wells, typically ones where PMOS transistors are integrated. The design of a sensor specifically tailored to a particle physics experiment is presented, where each 50 μm pixel has over 150 PMOS and NMOS transistors. The sensor has been fabricated in the INMAPS process and first experimental evidence of the effectiveness of this process on charge collection is presented, showing a significant improvement in efficiency. PMID:27873817

Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Baima, Jacopo; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger

2017-10-01

We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2 . In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti -d states from the Se -p states and stabilize the charge-density-wave (CDW) (or low-T ) phase through the formation of a p -d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.

Fermi-edge transmission resonance in graphene driven by a single Coulomb impurity.

PubMed

Karnatak, Paritosh; Goswami, Srijit; Kochat, Vidya; Pal, Atindra Nath; Ghosh, Arindam

2014-07-11

The interaction between the Fermi sea of conduction electrons and a nonadiabatic attractive impurity potential can lead to a power-law divergence in the tunneling probability of charge through the impurity. The resulting effect, known as the Fermi edge singularity (FES), constitutes one of the most fundamental many-body phenomena in quantum solid state physics. Here we report the first observation of FES for Dirac fermions in graphene driven by isolated Coulomb impurities in the conduction channel. In high-mobility graphene devices on hexagonal boron nitride substrates, the FES manifests in abrupt changes in conductance with a large magnitude ≈e(2)/h at resonance, indicating total many-body screening of a local Coulomb impurity with fluctuating charge occupancy. Furthermore, we exploit the extreme sensitivity of graphene to individual Coulomb impurities and demonstrate a new defect-spectroscopy tool to investigate strongly correlated phases in graphene in the quantum Hall regime.

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.

PubMed

Kuechler, Erich R; Giese, Timothy J; York, Darrin M

2016-04-28

To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

Electric Field Screening with Backflow at Pulsar Polar Cap

NASA Astrophysics Data System (ADS)

Kisaka, Shota; Asano, Katsuaki; Terasawa, Toshio

2016-09-01

Recent γ-ray observations suggest that particle acceleration occurs at the outer region of the pulsar magnetosphere. The magnetic field lines in the outer acceleration region (OAR) are connected to the neutron star surface (NSS). If copious electron-positron pairs are produced near the NSS, such pairs flow into the OAR and screen the electric field there. To activate the OAR, the electromagnetic cascade due to the electric field near the NSS should be suppressed. However, since a return current is expected along the field lines through the OAR, the outflow extracted from the NSS alone cannot screen the electric field just above the NSS. In this paper, we analytically and numerically study the electric field screening at the NSS, taking into account the effects of the backflowing particles from the OAR. In certain limited cases, the electric field is screened without significant pair cascade if only ultra-relativistic particles (γ \\gg 1) flow back to the NSS. On the other hand, if electron-positron pairs with a significant number density and mildly relativistic temperature, expected to distribute in a wide region of the magnetosphere, flow back to the NSS, these particles adjust the current and charge densities so that the electric field can be screened without pair cascade. We obtain the condition needed for the number density of particles to screen the electric field at the NSS. We also find that in the ion-extracted case from the NSS, bunches of particles are ejected to the outer region quasi-periodically, which is a possible mechanism of observed radio emission.

Molecular Self-Assembly in a Poorly Screened Environment: F4TCNQ on Graphene/BN

PubMed Central

2015-01-01

We report a scanning tunneling microscopy and noncontact atomic force microscopy study of close-packed 2D islands of tetrafluorotetracyanoquinodimethane (F4TCNQ) molecules at the surface of a graphene layer supported by boron nitride. While F4TCNQ molecules are known to form cohesive 3D solids, the intermolecular interactions that are attractive for F4TCNQ in 3D are repulsive in 2D. Our experimental observation of cohesive molecular behavior for F4TCNQ on graphene is thus unexpected. This self-assembly behavior can be explained by a novel solid formation mechanism that occurs when charged molecules are placed in a poorly screened environment. As negatively charged molecules coalesce, the local work function increases, causing electrons to flow into the coalescing molecular island and increase its cohesive binding energy. PMID:26482218

Computer Simulation Study of Graphene Oxide Supercapacitors: Charge Screening Mechanism.

PubMed

Park, Sang-Won; DeYoung, Andrew D; Dhumal, Nilesh R; Shim, Youngseon; Kim, Hyung J; Jung, YounJoon

2016-04-07

Graphene oxide supercapacitors in the parallel plate configuration are studied via molecular dynamics (MD) simulations. The full range of electrode oxidation from 0 to 100% is examined by oxidizing the graphene surface with hydroxyl groups. Two different electrolytes, 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI(+)BF4(-)) as an ionic liquid and its 1.3 M solution in acetonitrile as an organic electrolyte, are considered. While the area-specific capacitance tends to decrease with increasing electrode oxidation for both electrolytes, its details show interesting differences between the organic electrolyte and ionic liquid, including the extent of decrease. For detailed insight into these differences, the screening mechanisms of electrode charges by electrolytes and their variations with electrode oxidation are analyzed with special attention paid to the aspects shared by and the contrasts between the organic electrolyte and ionic liquid.

The Psychological Inventory of Criminal Thinking Styles and Psychopathy Checklist: screening version as incrementally valid predictors of recidivism.

PubMed

Walters, Glenn D

2009-12-01

A follow-up of 107 male federal prison inmates previously tested with the Psychological Inventory of Criminal Thinking Styles (PICTS) and Psychopathy Checklist: Screening Version (PCL:SV) was conducted to test the incremental validity of both measures. The PICTS General Criminal Thinking (GCT) score was found to predict general recidivism and serious recidivism when age, prior charges, and the PCL:SV were controlled. The PCL:SV, on the other hand, failed to predict general and serious recidivism when age, prior charges, and the PICTS were controlled. These findings support the hypothesis that content-relevant self-report measures like the PICTS are capable of predicting crime-relevant outcomes above and beyond the contributions of basic demographic variables like age, criminal history, and such popular non-self-report rating procedures as the PCL:SV.

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

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

Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg 2+ and Ca 2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-raymore » and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca 2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.« less

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

DOE PAGES

Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.; ...

2014-12-09

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg 2+ and Ca 2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-raymore » and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca 2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.« less

Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

PubMed Central

2014-01-01

The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg2+ and Ca2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-ray and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration. PMID:25489959

Diffuse-charge dynamics of ionic liquids in electrochemical systems.

PubMed

Zhao, Hui

2011-11-01

We employ a continuum theory of solvent-free ionic liquids accounting for both short-range electrostatic correlations and steric effects (finite ion size) [Bazant et al., Phys. Rev. Lett. 106, 046102 (2011)] to study the response of a model microelectrochemical cell to a step voltage. The model problem consists of a 1-1 symmetric ionic liquid between two parallel blocking electrodes, neglecting any transverse transport phenomena. Matched asymptotic expansions in the limit of thin double layers are applied to analyze the resulting one-dimensional equations and study the overall charge-time relation in the weakly nonlinear regime. One important conclusion is that our simple scaling analysis suggests that the length scale √(λ*(D)l*(c)) accurately characterizes the double-layer structure of ionic liquids with strong electrostatic correlations where l*(c) is the electrostatic correlation length (in contrast, the Debye screening length λ*(D) is the primary double-layer length for electrolytes) and the response time of λ(D)(*3/2)L*/(D*l(c)(1/2)) (not λ*(D)L*/D* that is the primary charging time of electrolytes) is the correct charging time scale of ionic liquids with strong electrostatic correlations where D* is the diffusivity and L* is the separation length of the cell. With these two new scales, data of both electric potential versus distance from the electrode and the total diffuse charge versus time collapse onto each individual master curve in the presence of strong electrostatic correlations. In addition, the dependance of the total diffuse charge on steric effects, short-range correlations, and driving voltages is thoroughly examined. The results from the asymptotic analysis are compared favorably with those from full numerical simulations. Finally, the absorption of excess salt by the double layer creates a depletion region outside the double layer. Such salt depletion may bring a correction to the leading order terms and break down the weakly nonlinear analysis. A criterion which justifies the weakly nonlinear analysis is verified with numerical simulations.

Screening length and quantum capacitance in graphene by scanning probe microscopy.

PubMed

Giannazzo, F; Sonde, S; Raineri, V; Rimini, E

2009-01-01

A nanoscale investigation on the capacitive behavior of graphene deposited on a SiO2/n(+) Si substrate (with SiO2 thickness of 300 or 100 nm) was carried out by scanning capacitance spectroscopy (SCS). A bias V(g) composed by an AC signal and a slow DC voltage ramp was applied to the macroscopic n(+) Si backgate of the graphene/SiO(2)/Si capacitor, while a nanoscale contact was obtained on graphene by the atomic force microscope tip. This study revealed that the capacitor effective area (A(eff)) responding to the AC bias is much smaller than the geometrical area of the graphene sheet. This area is related to the length scale on which the externally applied potential decays in graphene, that is, the screening length of the graphene 2DEG. The nonstationary charges (electrons/holes) induced by the AC potential spread within this area around the contact. A(eff) increases linearly with the bias and in a symmetric way for bias inversion. For each bias V(g), the value of A(eff) is related to the minimum area necessary to accommodate the not stationary charges, according to the graphene density of states (DOS) at V(g). Interestingly, by decreasing the SiO(2) thickness from 300 to 100 nm, the slope of the A(eff) versus bias curve strongly increases (by a factor of approximately 50). The local quantum capacitance C(q) in the contacted graphene region was calculated starting from the screening length, and the distribution of the values of C(q) for different tip positions was obtained. Finally the lateral variations of the DOS in graphene was determined.

REVIEW ARTICLE: On correlation effects in electron spectroscopies and the GW approximation

NASA Astrophysics Data System (ADS)

Hedin, Lars

1999-10-01

The GW approximation (GWA) extends the well-known Hartree-Fock approximation (HFA) for the self-energy (exchange potential), by replacing the bare Coulomb potential v by the dynamically screened potential W, e.g. Vex = iGv is replaced by icons/Journals/Common/Sigma" ALT="Sigma" ALIGN="TOP"/>GW = iGW. Here G is the one-electron Green's function. The GWA like the HFA is self-consistent, which allows for solutions beyond perturbation theory, like say spin-density waves. In a first approximation, iGW is a sum of a statically screened exchange potential plus a Coulomb hole (equal to the electrostatic energy associated with the charge pushed away around a given electron). The Coulomb hole part is larger in magnitude, but the two parts give comparable contributions to the dispersion of the quasi-particle energy. The GWA can be said to describe an electronic polaron (an electron surrounded by an electronic polarization cloud), which has great similarities to the ordinary polaron (an electron surrounded by a cloud of phonons). The dynamical screening adds new crucial features beyond the HFA. With the GWA not only bandstructures but also spectral functions can be calculated, as well as charge densities, momentum distributions, and total energies. We will discuss the ideas behind the GWA, and generalizations which are necessary to improve on the rather poor GWA satellite structures in the spectral functions. We will further extend the GWA approach to fully describe spectroscopies like photoemission, x-ray absorption, and electron scattering. Finally we will comment on the relation between the GWA and theories for strongly correlated electronic systems. In collecting the material for this review, a number of new results and perspectives became apparent, which have not been published elsewhere.

A holographic model of the Kondo effect

NASA Astrophysics Data System (ADS)

Erdmenger, Johanna; Hoyos, Carlos; O'Bannon, Andy; Wu, Jackson

2013-12-01

We propose a model of the Kondo effect based on the Anti-de Sitter/Conformal Field Theory (AdS/CFT) correspondence, also known as holography. The Kondo effect is the screening of a magnetic impurity coupled anti-ferromagnetically to a bath of conduction electrons at low temperatures. In a (1+1)-dimensional CFT description, the Kondo effect is a renormalization group flow triggered by a marginally relevant (0+1)-dimensional operator between two fixed points with the same Kac-Moody current algebra. In the large- N limit, with spin SU( N) and charge U(1) symmetries, the Kondo effect appears as a (0+1)-dimensional second-order mean-field transition in which the U(1) charge symmetry is spontaneously broken. Our holographic model, which combines the CFT and large- N descriptions, is a Chern-Simons gauge field in (2+1)-dimensional AdS space, AdS 3, dual to the Kac-Moody current, coupled to a holographic superconductor along an AdS 2 sub-space. Our model exhibits several characteristic features of the Kondo effect, including a dynamically generated scale, a resistivity with power-law behavior in temperature at low temperatures, and a spectral flow producing a phase shift. Our holographic Kondo model may be useful for studying many open problems involving impurities, including for example the Kondo lattice problem.

Electrically tunable coherent optical absorption in graphene with ion gel.

PubMed

Thareja, Vrinda; Kang, Ju-Hyung; Yuan, Hongtao; Milaninia, Kaveh M; Hwang, Harold Y; Cui, Yi; Kik, Pieter G; Brongersma, Mark L

2015-03-11

We demonstrate electrical control over coherent optical absorption in a graphene-based Salisbury screen consisting of a single layer of graphene placed in close proximity to a gold back reflector. The screen was designed to enhance light absorption at a target wavelength of 3.2 μm by using a 600 nm-thick, nonabsorbing silica spacer layer. An ionic gel layer placed on top of the screen was used to electrically gate the charge density in the graphene layer. Spectroscopic reflectance measurements were performed in situ as a function of gate bias. The changes in the reflectance spectra were analyzed using a Fresnel based transfer matrix model in which graphene was treated as an infinitesimally thin sheet with a conductivity given by the Kubo formula. The analysis reveals that a careful choice of the ionic gel layer thickness can lead to optical absorption enhancements of up to 5.5 times for the Salisbury screen compared to a suspended sheet of graphene. In addition to these absorption enhancements, we demonstrate very large electrically induced changes in the optical absorption of graphene of ∼3.3% per volt, the highest attained so far in a device that features an atomically thick active layer. This is attributable in part to the more effective gating achieved with the ion gel over the conventional dielectric back gates and partially by achieving a desirable coherent absorption effect linked to the presence of the thin ion gel that boosts the absorption by 40%.

A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case

DOE PAGES

Xiao, Tiejun; Song, Xueyu

2017-03-28

We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential asmore » well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.« less

First-principles engineering of charged defects for two-dimensional quantum technologies

NASA Astrophysics Data System (ADS)

Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar; Rocca, Dario; Ping, Yuan

2017-12-01

Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h -BN ) for their charge transition levels, stable spin states, and optical excitations. We identify CBVN (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.

Pediatric Chest Pain-Low-Probability Referral: A Multi-Institutional Analysis From Standardized Clinical Assessment and Management Plans (SCAMPs®), the Pediatric Health Information Systems Database, and the National Ambulatory Medical Care Survey.

PubMed

Harahsheh, Ashraf S; O'Byrne, Michael L; Pastor, Bill; Graham, Dionne A; Fulton, David R

2017-11-01

We conducted a study to assess test characteristics of red-flag criteria for identifying cardiac disease causing chest pain and technical charges of low-probability referrals. Accuracy of red-flag criteria was ascertained through study of chest pain Standardized Clinical Assessment and Management Plans (SCAMPs®) data. Patients were divided into 2 groups: Group1 (concerning clinical elements) and Group2 (without). We compared incidence of cardiac disease causing chest pain between these 2 groups. Technical charges of Group 2 were analyzed using the Pediatric Health Information System database. Potential savings for the US population was estimated using National Ambulatory Medical Care Survey data. Fifty-two percent of subjects formed Group 1. Cardiac disease causing chest pain was identified in 8/1656 (0.48%). No heart disease was identified in patients in Group 2 ( P = .03). Applying red-flags in determining need for referral identified patients with cardiac disease causing chest pain with 100% sensitivity. Median technical charges for Group 2, over a 4-year period, were US2014$775 559. Eliminating cardiac testing of low-probability referrals would save US2014$3 775 182 in technical charges annually. Red-flag criteria were an effective screen for children with chest pain. Eliminating cardiac testing in children without red-flags for referral has significant technical charge savings.

Surface adsorption of oppositely charged C14TAB-PAMPS mixtures at the air/water interface and the impact on foam film stability.

PubMed

Fauser, Heiko; von Klitzing, Regine; Campbell, Richard A

2015-01-08

We have studied the oppositely charged polyelectrolyte/surfactant mixture of poly(acrylamidomethylpropanesulfonate) sodium salt (PAMPS) and tetradecyl trimethylammonium bromide (C14TAB) using a combination of neutron reflectivity and ellipsometry measurements. The interfacial composition was determined using three different analysis methods involving the two techniques for the first time. The bulk surfactant concentration was fixed at a modest value while the bulk polyelectrolyte concentration was varied over a wide range. We reveal complex changes in the surface adsorption behavior. Mixtures with low bulk PAMPS concentrations result in the components interacting synergistically in charge neutral layers at the air/water interface. At the bulk composition where PAMPS and C14TAB are mixed in an equimolar charge ratio in the bulk, we observe a dramatic drop in the surfactant surface excess to leave a large excess of polyelectrolyte at the interface, which we infer to have loops in its interfacial structure. Further increase of the bulk PAMPS concentration leads to a more pronounced depletion of material from the surface. Mixtures containing a large excess of PAMPS in the bulk showed enhanced adsorption, which is attributed to the large increase in total ionic strength of the system and screening of the surfactant headgroup charges. The data are compared to our former results on PAMPS/C14TAB mixtures [Kristen et al. J. Phys. Chem. B, 2009, 23, 7986]. A peak in the surface tension is rationalized in terms of the changing surface adsorption and, unlike in more concentrated systems, is unrelated to bulk precipitation. Also, a comparison between the determined interfacial composition with zeta potential and foam film stability data shows that the highest film stability occurs when there is enhanced synergistic adsorption of both components at the interface due to charge screening when the total ionic strength of the system is highest. The additional contribution to the foam stability of the negatively charged polyelectrolyte within the film bulk is also discussed.

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

2017-08-01

We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

Strong Quantum Coherence between Fermi Liquid Mahan Excitons

NASA Astrophysics Data System (ADS)

Paul, J.; Stevens, C. E.; Liu, C.; Dey, P.; McIntyre, C.; Turkowski, V.; Reno, J. L.; Hilton, D. J.; Karaiskaj, D.

2016-04-01

In modulation doped quantum wells, the excitons are formed as a result of the interactions of the charged holes with the electrons at the Fermi edge in the conduction band, leading to the so-called "Mahan excitons." The binding energy of Mahan excitons is expected to be greatly reduced and any quantum coherence destroyed as a result of the screening and electron-electron interactions. Surprisingly, we observe strong quantum coherence between the heavy hole and light hole excitons. Such correlations are revealed by the dominating cross-diagonal peaks in both one-quantum and two-quantum two-dimensional Fourier transform spectra. Theoretical simulations based on the optical Bloch equations where many-body effects are included phenomenologically reproduce well the experimental spectra. Time-dependent density functional theory calculations provide insight into the underlying physics and attribute the observed strong quantum coherence to a significantly reduced screening length and collective excitations of the many-electron system.

Strong Quantum Coherence between Fermi Liquid Mahan Excitons.

PubMed

Paul, J; Stevens, C E; Liu, C; Dey, P; McIntyre, C; Turkowski, V; Reno, J L; Hilton, D J; Karaiskaj, D

2016-04-15

In modulation doped quantum wells, the excitons are formed as a result of the interactions of the charged holes with the electrons at the Fermi edge in the conduction band, leading to the so-called "Mahan excitons." The binding energy of Mahan excitons is expected to be greatly reduced and any quantum coherence destroyed as a result of the screening and electron-electron interactions. Surprisingly, we observe strong quantum coherence between the heavy hole and light hole excitons. Such correlations are revealed by the dominating cross-diagonal peaks in both one-quantum and two-quantum two-dimensional Fourier transform spectra. Theoretical simulations based on the optical Bloch equations where many-body effects are included phenomenologically reproduce well the experimental spectra. Time-dependent density functional theory calculations provide insight into the underlying physics and attribute the observed strong quantum coherence to a significantly reduced screening length and collective excitations of the many-electron system.

CLINICAL FOLLOW-UP FOR DUCHENNE MUSCULAR DYSTROPHY NEWBORN SCREENING: A PROPOSAL

PubMed Central

KWON, JENNIFER M.; ABDEL-HAMID, HODA Z.; AL-ZAIDY, SAMIAH A.; MENDELL, JERRY R.; KENNEDY, ANNIE; KINNETT, KATHI; CWIK, VALERIE A.; STREET, NATALIE; BOLEN, JULIE; DAY, JOHN W.; CONNOLLY, ANNE M.

2017-01-01

New developments in the rapid diagnosis and treatment of boys with Duchenne muscular dystrophy (DMD) have led to growing enthusiasm for instituting DMD newborn screening (NBS) in the United States. Our group has been interested in developing clinical guidance to be implemented consistently in specialty care clinics charged with the care of presymptomatically identified newborns referred after DMD-NBS. We reviewed the existing literature covering patient-centered clinical follow-up after NBS, educational material from public health and advocacy sites, and federal recommendations on effective NBS follow-up. We discussed the review as a group and added our own experience to develop materials suitable for initial parent and primary care provider education. These materials and a series of templates for subspecialist encounters could be used to provide consistent care across centers and serve as the basis for ongoing quality improvement. PMID:27170260

Clinical Follow-Up for Duchenne Muscular Dystrophy Newborn Screening: A Proposal.

PubMed

Kwon, Jennifer M; Abdel-Hamid, Hoda Z; Al-Zaidy, Samiah A; Mendell, Jerry R; Kennedy, Annie; Kinnett, Kathi; Cwik, Valerie A; Street, Natalie; Bolen, Julie; Day, John W; Connolly, Anne M

2016-08-01

New developments in the rapid diagnosis and treatment of boys with Duchenne muscular dystrophy (DMD) have led to growing enthusiasm for instituting DMD newborn screening (NBS) in the United States. Our group has been interested in developing clinical guidance to be implemented consistently in specialty care clinics charged with the care of presymptomatically identified newborns referred after DMD-NBS. We reviewed the existing literature covering patient-centered clinical follow-up after NBS, educational material from public health and advocacy sites, and federal recommendations on effective NBS follow-up. We discussed the review as a group and added our own experience to develop materials suitable for initial parent and primary care provider education. These materials and a series of templates for subspecialist encounters could be used to provide consistent care across centers and serve as the basis for ongoing quality improvement. Muscle Nerve 54: 186-191, 2016. © 2016 Wiley Periodicals, Inc.

The effect of changes in the USF/NASA toxicity screening test method on data from some cellular polymers

NASA Technical Reports Server (NTRS)

Hilado, C. J.; Miller, C. M.

1976-01-01

Rankings of relative toxicity can be markedly affected by changes in test variables. Revision of the USF/NASA toxicity screening test procedure to eliminate the connecting tube and supporting floor and incorporate a 1.0 g sample weight, 200 C starting temperature, and 800 C upper limit temperature for pyrolysis, reversed the rankings of flexible polyurethane and polychloroprene foams, not only in relation to each other, but also in relation to cotton and red oak. Much of the change is attributed to reduction of the distance between the sample and the test animals, and reduction of the sample weight charged. Elimination of the connecting tube increased the relative toxicity of the polyurethane foams. The materials tested were flexible polyurethane foam, without and with fire retardant; rigid polyurethane foam with fire retardant; flexible polychloroprene foam; cotton, Douglas fir, red oak, hemlock, hardboard, particle board, polystyrene, and polymethyl methacrylate.

Poisson-Nernst-Planck-Fermi theory for modeling biological ion channels

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

Liu, Jinn-Liang, E-mail: jinnliu@mail.nhcue.edu.tw; Eisenberg, Bob, E-mail: beisenbe@rush.edu

2014-12-14

A Poisson-Nernst-Planck-Fermi (PNPF) theory is developed for studying ionic transport through biological ion channels. Our goal is to deal with the finite size of particle using a Fermi like distribution without calculating the forces between the particles, because they are both expensive and tricky to compute. We include the steric effect of ions and water molecules with nonuniform sizes and interstitial voids, the correlation effect of crowded ions with different valences, and the screening effect of water molecules in an inhomogeneous aqueous electrolyte. Including the finite volume of water and the voids between particles is an important new part ofmore » the theory presented here. Fermi like distributions of all particle species are derived from the volume exclusion of classical particles. Volume exclusion and the resulting saturation phenomena are especially important to describe the binding and permeation mechanisms of ions in a narrow channel pore. The Gibbs free energy of the Fermi distribution reduces to that of a Boltzmann distribution when these effects are not considered. The classical Gibbs entropy is extended to a new entropy form — called Gibbs-Fermi entropy — that describes mixing configurations of all finite size particles and voids in a thermodynamic system where microstates do not have equal probabilities. The PNPF model describes the dynamic flow of ions, water molecules, as well as voids with electric fields and protein charges. The model also provides a quantitative mean-field description of the charge/space competition mechanism of particles within the highly charged and crowded channel pore. The PNPF results are in good accord with experimental currents recorded in a 10{sup 8}-fold range of Ca{sup 2+} concentrations. The results illustrate the anomalous mole fraction effect, a signature of L-type calcium channels. Moreover, numerical results concerning water density, dielectric permittivity, void volume, and steric energy provide useful details to study a variety of physical mechanisms ranging from binding, to permeation, blocking, flexibility, and charge/space competition of the channel.« less

The Impact of the Affordable Care Act on Funding for Newborn Screening Services.

PubMed

Costich, Julia F; Durst, Andrea L

2016-01-01

The Affordable Care Act requires most health plans to cover the federal Recommended Uniform Screening Panel of newborn screening (NBS) tests with no cost sharing. However, state NBS programs vary widely in both the number of mandated tests and their funding mechanisms, including a combination of state laboratory fees, third-party billing, and other federal and state funding. We assessed the potential impact of the Affordable Care Act coverage mandate on states' NBS funding. We performed an extensive review of the refereed literature, federal and state agency reports, relevant organizations' websites, and applicable state laws and regulations; interviewed 28 state and federal officials from August to December 2014; and then assessed the interview findings manually. Although a majority of states had well-established systems for including laboratory-based NBS tests in bundled charges for newborn care, billing practices for critical congenital heart disease and newborn hearing tests were less uniform. Most commonly, birthing facilities either prepaid the costs of laboratory-based tests when acquiring the filter paper kits, or the facilities paid for the tests when the kits were submitted. Some states had separate arrangements for billing Medicaid, and smaller facilities sometimes contracted with hearing test vendors that billed families separately. Although the Affordable Care Act coverage mandate may offset some state NBS funding for the screenings themselves, federal support is still required to assure access to the full range of NBS program services. Limiting reimbursement to the costs of screening tests alone would undermine the common practice of using screening charges to fund follow-up services counseling, and medical food or formula, particularly for low-income families.

Analytical model for the radio-frequency sheath

NASA Astrophysics Data System (ADS)

Czarnetzki, Uwe

2013-12-01

A simple analytical model for the planar radio-frequency (rf) sheath in capacitive discharges is developed that is based on the assumptions of a step profile for the electron front, charge exchange collisions with constant cross sections, negligible ionization within the sheath, and negligible ion dynamics. The continuity, momentum conservation, and Poisson equations are combined in a single integro-differential equation for the square of the ion drift velocity, the so called sheath equation. Starting from the kinetic Boltzmann equation, special attention is paid to the derivation and the validity of the approximate fluid equation for momentum balance. The integrals in the sheath equation appear in the screening function which considers the relative contribution of the temporal mean of the electron density to the space charge in the sheath. It is shown that the screening function is quite insensitive to variations of the effective sheath parameters. The two parameters defining the solution are the ratios of the maximum sheath extension to the ion mean free path and the Debye length, respectively. A simple general analytic expression for the screening function is introduced. By means of this expression approximate analytical solutions are obtained for the collisionless as well as the highly collisional case that compare well with the exact numerical solution. A simple transition formula allows application to all degrees of collisionality. In addition, the solutions are used to calculate all static and dynamic quantities of the sheath, e.g., the ion density, fields, and currents. Further, the rf Child-Langmuir laws for the collisionless as well as the collisional case are derived. An essential part of the model is the a priori knowledge of the wave form of the sheath voltage. This wave form is derived on the basis of a cubic charge-voltage relation for individual sheaths, considering both sheaths and the self-consistent self-bias in a discharge with arbitrary symmetry. The externally applied rf voltage is assumed to be sinusoidal, although the model can be extended to arbitrary wave forms, e.g., for dual-frequency discharges. The model calculates explicitly the cubic correction parameter in the charge-voltage relation for the case of highly asymmetric discharges. It is shown that the cubic correction is generally moderate but more pronounced in the collisionless case. The analytical results are compared to experimental data from the literature obtained by laser electric field measurements of the mean and dynamic fields in the capacitive sheath for various gases and pressures. Very good agreement is found throughout.

Analytical model for the radio-frequency sheath.

PubMed

Czarnetzki, Uwe

2013-12-01

A simple analytical model for the planar radio-frequency (rf) sheath in capacitive discharges is developed that is based on the assumptions of a step profile for the electron front, charge exchange collisions with constant cross sections, negligible ionization within the sheath, and negligible ion dynamics. The continuity, momentum conservation, and Poisson equations are combined in a single integro-differential equation for the square of the ion drift velocity, the so called sheath equation. Starting from the kinetic Boltzmann equation, special attention is paid to the derivation and the validity of the approximate fluid equation for momentum balance. The integrals in the sheath equation appear in the screening function which considers the relative contribution of the temporal mean of the electron density to the space charge in the sheath. It is shown that the screening function is quite insensitive to variations of the effective sheath parameters. The two parameters defining the solution are the ratios of the maximum sheath extension to the ion mean free path and the Debye length, respectively. A simple general analytic expression for the screening function is introduced. By means of this expression approximate analytical solutions are obtained for the collisionless as well as the highly collisional case that compare well with the exact numerical solution. A simple transition formula allows application to all degrees of collisionality. In addition, the solutions are used to calculate all static and dynamic quantities of the sheath, e.g., the ion density, fields, and currents. Further, the rf Child-Langmuir laws for the collisionless as well as the collisional case are derived. An essential part of the model is the a priori knowledge of the wave form of the sheath voltage. This wave form is derived on the basis of a cubic charge-voltage relation for individual sheaths, considering both sheaths and the self-consistent self-bias in a discharge with arbitrary symmetry. The externally applied rf voltage is assumed to be sinusoidal, although the model can be extended to arbitrary wave forms, e.g., for dual-frequency discharges. The model calculates explicitly the cubic correction parameter in the charge-voltage relation for the case of highly asymmetric discharges. It is shown that the cubic correction is generally moderate but more pronounced in the collisionless case. The analytical results are compared to experimental data from the literature obtained by laser electric field measurements of the mean and dynamic fields in the capacitive sheath for various gases and pressures. Very good agreement is found throughout.

Theory of polyelectrolytes in solvents.

PubMed

Chitanvis, Shirish M

2003-12-01

Using a continuum description, we account for fluctuations in the ionic solvent surrounding a Gaussian, charged chain and derive an effective short-ranged potential between the charges on the chain. This potential is repulsive at short separations and attractive at longer distances. The chemical potential can be derived from this potential. When the chemical potential is positive, it leads to a meltlike state. For a vanishingly low concentration of segments, this state exhibits scaling behavior for long chains. The Flory exponent characterizing the radius of gyration for long chains is calculated to be approximately 0.63, close to the classical value obtained for second order phase transitions. For short chains, the radius of gyration varies linearly with N, the chain length, and is sensitive to the parameters in the interaction potential. The linear dependence on the chain length N indicates a stiff behavior. The chemical potential associated with this interaction changes sign, when the screening length in the ionic solvent exceeds a critical value. This leads to condensation when the chemical potential is negative. In this state, it is shown using the mean-field approximation that spherical and toroidal condensed shapes can be obtained. The thickness of the toroidal polyelectrolyte is studied as a function of the parameters of the model, such as the ionic screening length. The predictions of this theory should be amenable to experimental verification.

Improvement of program to calculate electronic properties of narrow band gap materials

NASA Technical Reports Server (NTRS)

Patterson, James D.; Abdelhakiem, Wafaa

1991-01-01

The program was improved by reprogramming it so it will run on both a SUN and a VAX. Also it is easily transportable as it is on a disk for use on a SUN. A computer literature search resulted in some improved parameters for Hg(1-x)Cd(x)Te and a table of parameters for Hg(1-x)Zn(x)Te. The effects of neutral defects were added to the program, and it was found, as expected, that they contribute very little to the mobility at temperatures of interest. The effect were added of varying the following parameters: dielectric constants, screening parameters, disorder energies, donor and acceptor concentrations, momentum matrix element, different expressions for energy gap, and transverse effective charge.

The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays.

PubMed

Few, Sheridan; Chia, Cleaven; Teo, Daniel; Kirkpatrick, James; Nelson, Jenny

2017-07-19

Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array. We use this model to calculate energies of charge pairs undergoing separation in finite fullerene lattices of different chemical and crystal structures. The effective dielectric constants that we estimate from this approach are in good quantitative agreement with those measured experimentally in C 60 and phenyl-C 61 -butyric acid methyl ester (PCBM) films, but we find significant differences in dielectric constant depending on packing and on direction of separation, which we rationalise in terms of density of polarisable fullerene cages in regions of high field. In general, we find lattices containing molecules of more isotropic polarisability tensors exhibit higher dielectric constants. By exploring several model systems we conclude that differences in molecular polarisability (and therefore, chemical structure) appear to be less important than differences in molecular packing and separation direction in determining the energetic landscape for charge separation. We note that the results are relevant for finite lattices, but not necessarily for infinite systems. We propose that the model could be used to design molecular systems for effective electronic screening.

Analyte concentration at the tip of a nanopipette.

PubMed

Calander, Nils

2009-10-15

Concentration of molecules within the tips of nanopipettes when applying a DC voltage is herein investigated using finite-element simulations. The ion concentrations and fluxes due to diffusion, electro-migration, and electro-osmotic flow, and the electric potential are determined by the simultaneous solution of the Nernst-Planck, Poisson, and Navier-Stokes equations within the water solution containing sodium and chloride ions and negatively charged molecules. The electric potential within the pipette glass wall is at the same time determined by the Poisson equation together with appropriate boundary conditions and accounts for a field effect through the wall. Fixed negative surface charge on both the internal and external glass surfaces of the nanopipette is included together with the field effect through the glass wall to account for the electric double layer and the electro-osmosis. The inclusion of the field effect through the pipette wall is new compared to previous modeling of similar structures and is shown to be crucial for the behavior at the tip. It is demonstrated that the concentration of molecules is a consequence of ionic charge accumulation at the tip screening the electric field, thereby slowing down the electrophoretic motion of the molecules, which is further slowed down or stopped by the oppositely directed electro-osmosis. It is also shown that the trapping is very sensitive to the properties of the molecule, that is, its electrophoretic mobility and diffusion coefficient, the properties of the pipette, the ionic strength of the solution, and the applied electric field.

Infrared LED Enhanced Spectroscopic CdZnTe Detector Working under High Fluxes of X-rays

PubMed Central

Pekárek, Jakub; Dědič, Václav; Franc, Jan; Belas, Eduard; Rejhon, Martin; Moravec, Pavel; Touš, Jan; Voltr, Josef

2016-01-01

This paper describes an application of infrared light-induced de-polarization applied on a polarized CdZnTe detector working under high radiation fluxes. We newly demonstrate the influence of a high flux of X-rays and simultaneous 1200-nm LED illumination on the spectroscopic properties of a CdZnTe detector. CdZnTe detectors operating under high radiation fluxes usually suffer from the polarization effect, which occurs due to a screening of the internal electric field by a positive space charge caused by photogenerated holes trapped at a deep level. Polarization results in the degradation of detector charge collection efficiency. We studied the spectroscopic behavior of CdZnTe under various X-ray fluxes ranging between 5×105 and 8×106 photons per mm2 per second. It was observed that polarization occurs at an X-ray flux higher than 3×106 mm−2·s−1. Using simultaneous illumination of the detector by a de-polarizing LED at 1200 nm, it was possible to recover X-ray spectra originally deformed by the polarization effect. PMID:27690024

Effect of nuclear shielding in collision of positive charged helium ions with helium atoms

NASA Astrophysics Data System (ADS)

Ghavaminia, Hoda; Ghavaminia, Shirin

2018-03-01

Differential in angle and absolute cross sections in energy of the scattered particles are obtained for single charge exchange in ^3He^+-^4He collisions by means of the four body boundary-corrected first Born approximation (CB1-4B). The quantum-mechanical post and prior transition amplitudes are derived in terms of two-dimensional real integrals in the case of the prior form and five-dimensional quadratures for the post form. The effect of the dynamic electron correlation through the complete perturbation potential and the nuclear-screening influence of the passive electrons on the electron capture process is investigated. The results obtained in the CB1-4B method are compared with the available experimental data. For differential cross sections, the present results are in better agreement with experimental data than other theoretical data at extreme forward scattering angles. The integral cross sections are in excellent agreement with the experiment. Also, total cross sections for single electron capture, has been investigated using the classical trajectory Monte Carlo method. The present calculated results are found to be in an excellent agreement with the experimental data.

A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics

NASA Astrophysics Data System (ADS)

Zahid, F.; Paulsson, M.; Polizzi, E.; Ghosh, A. W.; Siddiqui, L.; Datta, S.

2005-08-01

We present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance.

Importance of network density of nanotube: Effect on nitrogen dioxide gas sensing by solid state resistive sensor

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

Mishra, Prabhash; Grachyova, D. V.; Moskalenko, A. S.

2016-04-13

Dispersion of single-walled carbon nanotubes (SWCNTs) is an established fact, however, its effect on toxic gas sensing for the development of solid state resistive sensor was not well reported. In this report, the dispersion quality of SWCNTs has been investigated and improved, and this well-dispersed SWCNTs network was used for sensor fabrication to monitor nitrogen dioxide gas. Ultraviolet (UV)-visible spectroscopic studies shows the strength of SWNTs dispersion and scanning electron microscopy (SEM) imaging provides the morphological properties of the sensor device. In this gas sensor device, two sets of resistive type sensors were fabricated that consisting of a pair ofmore » interdigitated electrodes (IDEs) using dielectrophoresis technique with different SWCNTs network density. With low-density SWCNTs networks, this fabricated sensor exhibits a high response for nitrogen dioxide sensing. The sensing of nitrogen dioxide is mainly due to charge transfer from absorbed molecules to sidewalls of nanotube and tube-tube screening acting a major role for the transport properties of charge carriers.« less

Polarization State of Light Scattered from Quantum Plasmonic Dimer Antennas.

PubMed

Yang, Longkun; Wang, Hancong; Fang, Yan; Li, Zhipeng

2016-01-26

Plasmonic antennas are able to concentrate and re-emit light in a controllable manner through strong coupling between metallic nanostructures. Only recently has it found that quantum mechanical effects can drastically change the coupling strength as the feature size approaches atomic scales. Here, we present a comprehensive experimental and theoretical study of the evolution of the resonance peak and its polarization state as the dimer-antenna gap narrows to subnanometer scale. We clearly can identify the classical plasmonic regime, a crossover regime where nonlocal screening plays an important role, and the quantum regime where a charge transfer plasmon appears due to interparticle electron tunneling. Moreover, as the gap decreases from tens of to a few nanometers, the bonding dipole mode tends to emit photons with increasing polarizability. When the gap narrows to quantum regime, a significant depolarization of the mode emission is observed due to the reduction of the charge density of coupled quantum plasmons. These results would be beneficial for the understanding of quantum effects on emitting-polarization of nanoantennas and the development of quantum-based photonic nanodevices.

Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level.

PubMed

Zhao, Hongxia; Liu, Jiaping; Ran, Qianping; Yang, Yong; Shu, Xin

2017-03-01

Comb-like polycarboxylate ether (PCE) molecules with different content of methyl groups substituted on backbone and different location of methyl groups substituted on the side chains, respectively, were designed and were studied in explicit salt solutions by all-atom molecular dynamics simulations. Methyl groups substituted on the backbone of PCE have a great effect on the conformation of PCE. Stiffness of charged backbone was not only affected by the rotational freedom but also the electrostatic repulsion between the charged COO - groups. The interaction of counterions (Na + ) with COO - groups for PCE3 (with part of AA substituted by MAA on the backbone) was stronger and the screen effect was great, which decided the smaller size of PCE3. The interaction between water and COO - groups was strong regardless of the content of AA substituted by MAA on the backbone. The effect of methyl groups substituted on the different location of side chains on the conformation of PCE was less than that of methyl groups substituted on the backbone. The equilibrium sizes of the four PCE molecules with methyl groups substituted on the side chains were similar. Graphical Abstract Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level.

Analysis of laparoscopy in trauma.

PubMed

Villavicencio, R T; Aucar, J A

1999-07-01

The optimum roles for laparoscopy in trauma have yet to be established. To date, reviews of laparoscopy in trauma have been primarily descriptive rather than analytic. This article analyzes the results of laparoscopy in trauma. Outcome analysis was done by reviewing 37 studies with more than 1,900 trauma patients, and laparoscopy was analyzed as a screening, diagnostic, or therapeutic tool. Laparoscopy was regarded as a screening tool if it was used to detect or exclude a positive finding (eg, hemoperitoneum, organ injury, gastrointestinal spillage, peritoneal penetration) that required operative exploration or repair. Laparoscopy was regarded as a diagnostic tool when it was used to identify all injuries, rather than as a screening tool to identify the first indication for a laparotomy. It was regarded as a diagnostic tool only in studies that mandated a laparotomy (gold standard) after laparoscopy to confirm the diagnostic accuracy of laparoscopic findings. Costs and charges for using laparoscopy in trauma were analyzed when feasible. As a screening tool, laparoscopy missed 1% of injuries and helped prevent 63% of patients from having a trauma laparotomy. When used as a diagnostic tool, laparoscopy had a 41% to 77% missed injury rate per patient. Overall, laparoscopy carried a 1% procedure-related complication rate. Cost-effectiveness has not been uniformly proved in studies comparing laparoscopy and laparotomy. Laparoscopy has been applied safely and effectively as a screening tool in stable patients with acute trauma. Because of the large number of missed injuries when used as a diagnostic tool, its value in this context is limited. Laparoscopy has been reported infrequently as a therapeutic tool in selected patients, and its use in this context requires further study.

Prevalence and inheritance of and selection for elbow arthrosis in Bernese mountain dogs and Rottweilers in Sweden and benefit: cost analysis of a screening and control program.

PubMed

Swenson, L; Audell, L; Hedhammar, A

1997-01-15

To determine the prevalence and charges over time in the prevalence of elbow arthrosis in Bernese Mountain Dogs and Rottweilers, to ascertain whether prevalence or severity of elbow arthrosis was associated with sex of the dogs, age at the time of elbow joint examination, or ancestral background, to determine the effects of selective breeding, and to conduct an economic evaluation of the elbow arthrosis program operated by the Swedish Kennel Club. Analysis of radiographic evaluations of elbow joint conformity. 4,515 dogs from 2 breeds registered by the Swedish Kennel Club. All radiographs were scrutinized by a single radiologist (LA), and elbow joint conformation was classified as normal or arthrotic, with the degree of arthrosis classified as 1, 2, or 3. Decreasing prevalence of elbow arthrosis corresponding to selection of breeding stock and high heritabilities was found. Sex differences were documented in both breeds, but with contradictory directions. This was interpreted as breed differences in the distribution of genes related to elbow arthrosis. Economic analyses showed that costs of screening and registration of elbow joints was less than the value of dogs estimated to have been saved from moderate and severe elbow arthrosis in both breeds. Documented effects of age suggest that all dogs should be screened at the same age, rather than screening a few dogs at an older, more revealing age. In screening and control programs based on an open registry with access to family records, decreasing prevalence of elbow arthrosis can be expected, and related to selection of breeding stock.

FAST TRACK COMMUNICATION: Eight-logic memory cell based on multiferroic junctions

NASA Astrophysics Data System (ADS)

Yang, Feng; Zhou, Y. C.; Tang, M. H.; Liu, Fen; Ma, Ying; Zheng, X. J.; Zhao, W. F.; Xu, H. Y.; Sun, Z. H.

2009-04-01

A model is proposed for a device combining a multiferroic tunnel junction with a magnetoelectric (ME) film in which the magnetic configuration is controlled by the electric field. Calculations embodying the Green's function approach show that the magnetic polarization can be switched on and off by an electric field in the ME film due to the effect of elastic coupling interaction. Using a model including the spin-filter effect and screening of polarization charges, we have produced eight logic states of tunnelling resistance in the tunnel junction and have obtained corresponding laws that control them. The results provide some insights into the realization of an eight-logic memory cell.

FY04 LDRD Final Report: Interaction of Viruses with Membranes and Soil Materials

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

Schaldach, C M

2005-02-08

The influence of ionic strength on the electrostatic interaction of viruses with environmentally relevant surfaces was determined for three viruses, MS2, Q{beta} and Norwalk. The environmental surface is modeled as charged Gouy-Chapman plane with and without a finite atomistic region (patch) of opposite charge. The virus is modeled as a particle comprised of ionizable amino acid residues in a shell surrounding a spherical RNA core of negative charge, these charges being compensated for by a Coulomb screening due to intercalated ions. Surface potential calculations for each of the viruses show excellent agreement with electrophoretic mobility and zeta potential measurements asmore » a function of pH. The results indicate that the electrostatic interaction between the virus and the planar surface, mitigated by the ionic strength of the solute, is dependent upon the spatial distribution of the amino acid residues in the different viruses. Specifically, the order of interaction energies with the patch (MS2 greatest at 5 mM; Norwalk greatest at 20 mM) is dependent upon the ionic strength of the fluid as a direct result of the viral coat amino acid distributions. We have developed an atomistic-scale method of calculation of the binding energy of viruses to surfaces including electrostatic, van der Waals, electron-overlap repulsion, surface charge polarization (images), and hydrophobic effects. The surface is treated as a Gouy-Chapman plane allowing inclusion of pH and ionic strength effects on the electrostatic potential at each amino acid charge. Van der Waals parameters are obtained from the DREIDING force field and from Hamaker constant measurements. We applied this method to the calculation of the Cowpea Mosaic Virus (CPMV), a negatively charged virus at a pH of 7.0, and find that the viral-gold surface interaction is very long range for both signs of surface potential, a result due to the electrostatic forces. For a negative (Au) surface potential of -0.05 volts, a nearly 4 eV barrier must be overcome to reach 1 nm from the surface.« less

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

Interaction forces between DPPC bilayers on glass

PubMed Central

Orozco-Alcaraz, Raquel; Kuhl, Tonya L.

2013-01-01

The Surface Force Apparatus (SFA) was utilized to obtain force-distance profiles between silica supported membranes formed by Langmuir-Blodgett deposition of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC). In the absence of a membrane, a long range electrostatic and short range steric repulsion is measured due to deprotonation of silica in water and roughness of the silica film. The electrostatic repulsion is partially screened by the lipid membrane and a van der Waals adhesion comparable to that measured with well packed DPPC membranes on mica is measured. This finding suggest that electrostatic interactions due to the underlying negatively charged silica are likely present in other systems of glass supported membranes. In contrast, the charge of an underlying mica substrate is almost completely screened when a lipid membrane is deposited on the mica. The difference in the two systems is attributed to stronger physisorption of zwitterionic lipids to molecularly smooth mica compared to rougher silica. PMID:23199333

Molecular Self-Assembly in a Poorly Screened Environment: F 4TCNQ on Graphene/BN

DOE PAGES

Tsai, Hsin-Zon; Omrani, Arash A.; Coh, Sinisa; ...

2015-10-20

Here we report a scanning tunneling microscopy and noncontact atomic force microscopy study of close-packed 2D islands of tetrafluoro-tetracyanoquinodimethane (F 4TCNQ) molecules at the surface of a graphene layer supported by boron nitride. While F 4TCNQ molecules are known to form cohesive 3D solids, the intermolecular interactions that are attractive for F 4TCNQ in 3D are repulsive in 2D. Our experimental observation of cohesive molecular behavior for F 4TCNQ on graphene is thus unexpected. This self-assembly behavior can be explained by a novel solid formation mechanism that occurs when charged molecules are placed in a poorly screened environment. As negativelymore » charged molecules coalesce, the local work function increases, causing electrons to flow into the coalescing molecular island and increase its cohesive binding energy.« less

Nonlocal electrostatics in ionic liquids: The key to an understanding of the screening decay length and screened interactions.

PubMed

Kjellander, Roland

2016-09-28

Screened electrostatic interactions in ionic liquids are investigated by means of exact statistical mechanical analysis combined with physical arguments that enhance the transparency and conceptual accessibility of the analysis and results. The constituent ions and immersed particles in the liquid can have arbitrary shapes and any internal charge distributions. The decay of the screened electrostatic potential and the free energy of interaction in ionic liquids can be exponentially damped oscillatory (like in molten simple salts) as well as plain exponential and long-ranged (like in dilute electrolyte solutions). Both behaviors are in agreement with the exact statistical mechanical analysis and reasons for their appearances are investigated. Exact but surprisingly simple expressions for the decay parameter κ of the screened electrostatics are obtained, which replace the classical expression for the Debye-Hückel parameter κ DH (the reciprocal Debye length). The expressions are applicable both for cases with plain exponential and oscillatory behaviors. The key importance of nonlocal electrostatics is thereby demonstrated explicitly. Dielectric properties of ionic liquids and other electrolytes are investigated, in particular the static dielectric function ϵ̃(k) and some effective relative permittivities (E r eff and E r ∗ ), which take roles that the dielectric constant ε r has for polar liquids consisting of electroneutral molecules. The dielectric constant in the latter case, which is the limit of ϵ̃(k) when the wave number k → 0, can be expressed solely in terms of dipolar features of the molecules. In contrast to this, the effective dielectric permittivities of ionic liquids have contributions also from quadrupolar, octupolar, and higher multipolar features of the constituent ions. The "dielectric constant" of electrolytes does not exist since ϵ̃(k)→∞ when k → 0, a well-known effect of perfect screening. The effective relative permittivities, E r eff , and E r ∗ of ionic liquids are obtained from the non-diverging part of ϵ̃(k), but not as a k → 0 limit. Influences of ion associations, especially pairing, are investigated for screened electrostatics and these permittivities. A general, multipolar expansion of ϵ̃(k) is derived and used to analyze dielectric properties of ionic liquids and other electrolytes.

Nonlocal electrostatics in ionic liquids: The key to an understanding of the screening decay length and screened interactions

NASA Astrophysics Data System (ADS)

Kjellander, Roland

2016-09-01

Screened electrostatic interactions in ionic liquids are investigated by means of exact statistical mechanical analysis combined with physical arguments that enhance the transparency and conceptual accessibility of the analysis and results. The constituent ions and immersed particles in the liquid can have arbitrary shapes and any internal charge distributions. The decay of the screened electrostatic potential and the free energy of interaction in ionic liquids can be exponentially damped oscillatory (like in molten simple salts) as well as plain exponential and long-ranged (like in dilute electrolyte solutions). Both behaviors are in agreement with the exact statistical mechanical analysis and reasons for their appearances are investigated. Exact but surprisingly simple expressions for the decay parameter κ of the screened electrostatics are obtained, which replace the classical expression for the Debye-Hückel parameter κDH (the reciprocal Debye length). The expressions are applicable both for cases with plain exponential and oscillatory behaviors. The key importance of nonlocal electrostatics is thereby demonstrated explicitly. Dielectric properties of ionic liquids and other electrolytes are investigated, in particular the static dielectric function ɛ ˜ ( k ) and some effective relative permittivities ( Er eff and Er ∗ ), which take roles that the dielectric constant ɛr has for polar liquids consisting of electroneutral molecules. The dielectric constant in the latter case, which is the limit of ɛ ˜ ( k ) when the wave number k → 0, can be expressed solely in terms of dipolar features of the molecules. In contrast to this, the effective dielectric permittivities of ionic liquids have contributions also from quadrupolar, octupolar, and higher multipolar features of the constituent ions. The "dielectric constant" of electrolytes does not exist since ɛ ˜ ( k ) → ∞ when k → 0, a well-known effect of perfect screening. The effective relative permittivities, Er eff , and Er ∗ of ionic liquids are obtained from the non-diverging part of ɛ ˜ ( k ) , but not as a k → 0 limit. Influences of ion associations, especially pairing, are investigated for screened electrostatics and these permittivities. A general, multipolar expansion of ɛ ˜ ( k ) is derived and used to analyze dielectric properties of ionic liquids and other electrolytes.

Defect-driven flexochemical coupling in thin ferroelectric films

NASA Astrophysics Data System (ADS)

Eliseev, Eugene A.; Vorotiahin, Ivan S.; Fomichov, Yevhen M.; Glinchuk, Maya D.; Kalinin, Sergei V.; Genenko, Yuri A.; Morozovska, Anna N.

2018-01-01

Using the Landau-Ginzburg-Devonshire theory, we considered the impact of the flexoelectrochemical coupling on the size effects in polar properties and phase transitions of thin ferroelectric films with a layer of elastic defects. We investigated a typical case, when defects fill a thin layer below the top film surface with a constant concentration creating an additional gradient of elastic fields. The defective surface of the film is not covered with an electrode, but instead with an ultrathin layer of ambient screening charges, characterized by a surface screening length. Obtained results revealed an unexpectedly strong effect of the joint action of Vegard stresses and flexoelectric effect (shortly flexochemical coupling) on the ferroelectric transition temperature, distribution of the spontaneous polarization and elastic fields, domain wall structure and period in thin PbTi O3 films containing a layer of elastic defects. A nontrivial result is the persistence of ferroelectricity at film thicknesses below 4 nm, temperatures lower than 350 K, and relatively high surface screening length (˜0.1 nm ) . The origin of this phenomenon is the flexoelectric coupling leading to the rebuilding of the domain structure in the film (namely the cross-over from c-domain stripes to a-type closure domains) when its thickness decreases below 4 nm. The ferroelectricity persistence is facilitated by negative Vegard effect. For positive Vegard effect, thicker films exhibit the appearance of pronounced maxima on the thickness dependence of the transition temperature, whose position and height can be controlled by the defect type and concentration. The revealed features may have important implications for miniaturization of ferroelectric-based devices.

Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2016-12-01

Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

Thickness dependence of La0.7Sr0.3MnO3/PbZr0.2Ti0.8O3 magnetoelectric interfaces

NASA Astrophysics Data System (ADS)

Zhou, Jinling; Tra, Vu Thanh; Dong, Shuai; Trappen, Robbyn; Marcus, Matthew A.; Jenkins, Catherine; Frye, Charles; Wolfe, Evan; White, Ryan; Polisetty, Srinivas; Lin, Jiunn-Yuan; LeBeau, James M.; Chu, Ying-Hao; Holcomb, Mikel Barry

2015-10-01

Magnetoelectric materials have great potential to revolutionize electronic devices due to the coupling of their electric and magnetic properties. Thickness varying La0.7Sr0.3MnO3 (LSMO)/PbZr0.2Ti0.8O3 (PZT) heterostructures were built and measured in this article by valence sensitive x-ray absorption spectroscopy. The sizing effects of the heterostructures on the LSMO/PZT magnetoelectric interfaces were investigated through the behavior of Mn valence, a property associated with the LSMO magnetization. We found that Mn valence increases with both LSMO and PZT thickness. Piezoresponse force microscopy revealed a transition from monodomain to polydomain structure along the PZT thickness gradient. The ferroelectric surface charge may change with domain structure and its effects on Mn valence were simulated using a two-orbital double-exchange model. The screening of ferroelectric surface charge increases the electron charges in the interface region, and greatly changes the interfacial Mn valence, which likely plays a leading role in the interfacial magnetoelectric coupling. The LSMO thickness dependence was examined through the combination of two detection modes with drastically different attenuation depths. The different length scales of these techniques' sensitivity to the atomic valence were used to estimate the depth dependence Mn valence. A smaller interfacial Mn valence than the bulk was found by globally fitting the experimental results.

Equivalent Circuit Modeling for Carbon Nanotube Schottky Barrier Modulation in Polarized Gases

NASA Technical Reports Server (NTRS)

Yamada, Toshishige

2005-01-01

We study the carbon nanotube Schottky barrier at the metallic electrode interface in polarized gases using an equivalent circuit model. The gas-nanotube interaction is often weak and very little charge transfer is expected [l]. This is the case with'oxygen, but the gas-electrode interaction is appreciable and makes the oxygen molecules negatively charged. In the closed circuit condition, screening positive charges appear in the nanotube as well as in the electrode, and the Schottky barrier is modulated due to the resultant electrostatic effects [2]. In the case of ammonia, both the gas-nanotube and gas-electrode interactions are weak, but the Schottky barrier can still be modulated since the molecules are polarized and align in the preferred orientation within the gap between the electrode and nanotube in the open circuit condition (dipole layer formation). In the closed circuit condition, an electric field appears in the gap and strengthens or weakens the preferred dipole alignment reflecting the nanotube Fermi level. The modulation is visible when the nanotube depletion mode is involved, and the required dipole density is as low as 2 x 10(exp 13) dipoles/sq cm, which is quite feasible experimentally,

Log-rise of the resistivity in the holographic Kondo model

NASA Astrophysics Data System (ADS)

Padhi, Bikash; Tiwari, Apoorv; Setty, Chandan; Phillips, Philip W.

2018-03-01

We study a single-channel Kondo effect using a recently developed [1-4] holographic large-N technique. In order to obtain resistivity of this model, we introduce a probe field. The gravity dual of a localized fermionic impurity in 1 +1 -dimensional host matter is constructed by embedding a localized two-dimensional Anti-de Sitter (AdS2 )-brane in the bulk of three-dimensional AdS3 . This helps us construct an impurity charge density which acts as a source to the bulk equation of motion of the probe gauge field. The functional form of the charge density is obtained independently by solving the equations of motion for the fields confined to the AdS2 -brane. The asymptotic solution of the probe field is dictated by the impurity charge density, which in turn affects the current-current correlation functions and hence the resistivity. Our choice of parameters tunes the near-boundary impurity current to be marginal, resulting in a log T behavior in the UV resistivity, as is expected for the Kondo problem. The resistivity at the IR fixed point turns out to be zero, signaling a complete screening of the impurity.

Synthesis of charge transfer complex of chloranilic acid as acceptor with p-nitroaniline as donor: Crystallographic, UV-visible spectrophotometric and antimicrobial studies

NASA Astrophysics Data System (ADS)

Zulkarnain; Khan, Ishaat M.; Ahmad, Afaq; Miyan, Lal; Ahmad, Musheer; Azizc, Nafe

2017-08-01

The charge transfer interaction between p-nitroaniline (PNA) and chloranilic (CAA) acid was studied spectrophotometrically in methanol at different temperatures within the range 298-328 K. This experimental work explores the nature of charge-transfer interactions that play a significant role in chemistry and biology. Structure of synthesized charge transfer (CT) complex was investigated by different technique such as X-ray crystallography, FTIR, 1HNMR, UV-visible spectroscopy, XRD and TGA-DTA, which indicates the presence of N+sbnd Hrbd2bd O- bond between donor and acceptor moieties. Spectrophotometric studies of CT complexes were carried out in methanol at different temperatures to estimate thermodynamic parameters such as formation constant (KCT), molar absorptivity (εCT), free energy change (ΔG), enthalpy change (ΔH), resonance energy (RN), oscillator strength (f), transition dipole moment (μEN) and interaction energy (ECT) were also calculated. The effect of temperatures on all the parameters was studied in methanol. 1:1 stoichiometric of CT-complex was ascertained by Benesi-Hildebrand plots giving straight line, which are good agreement with other analysis. Synthesized CT complex was screened for its antimicrobial activity such as antibacterial activity against two gram-positive bacteria, Staphylococcus aureus and bacillus subtilis and two gram negative bacteria Escherichia coli and pseudomonas aeruginosa, and antifungal activity against fungi Fusarium oxysporum, and Aspergillus flavus.

Mass spectrometric directed system for the continuous-flow synthesis and purification of diphenhydramine.

PubMed

Loren, Bradley P; Wleklinski, Michael; Koswara, Andy; Yammine, Kathryn; Hu, Yanyang; Nagy, Zoltan K; Thompson, David H; Cooks, R Graham

2017-06-01

A highly integrated approach to the development of a process for the continuous synthesis and purification of diphenhydramine is reported. Mass spectrometry (MS) is utilized throughout the system for on-line reaction monitoring, off-line yield quantitation, and as a reaction screening module that exploits reaction acceleration in charged microdroplets for high throughput route screening. This effort has enabled the discovery and optimization of multiple routes to diphenhydramine in glass microreactors using MS as a process analytical tool (PAT). The ability to rapidly screen conditions in charged microdroplets was used to guide optimization of the process in a microfluidic reactor. A quantitative MS method was developed and used to measure the reaction kinetics. Integration of the continuous-flow reactor/on-line MS methodology with a miniaturized crystallization platform for continuous reaction monitoring and controlled crystallization of diphenhydramine was also achieved. Our findings suggest a robust approach for the continuous manufacture of pharmaceutical drug products, exemplified in the particular case of diphenhydramine, and optimized for efficiency and crystal size, and guided by real-time analytics to produce the agent in a form that is readily adapted to continuous synthesis.

Parameters of a collisional radio-frequency sheath and dust characteristics resulting from the microparticle levitation

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

Yaroshenko, V. V.; Antonova, T.; Thomas, H. M.

2009-10-15

The screening length, the time-average electric field, and the particle charge as well as the local vertical gradients of these quantities are determined experimentally within a sheath of a capacitively coupled rf, 13.56 MHz, discharge at enhanced argon gas pressures of 30, 55, and 100 Pa. The parameters are derived directly from comparative measurements of levitation positions of the particles of different sizes and variations in the levitation heights caused by formation of new dust layers. The electrostatic effect of the horizontally extended dust layers on the sheath electric field is investigated.

Bunch Length Measurements Using CTR at the AWA with Comparison to Simulation

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

Neveu, N.; Spentzouris, L.; Halavanau, A.

In this paper we present electron bunch length measurements at the Argonne Wakefield Accelerator (AWA) photoinjector facility. The AWA accelerator has a large dynamic charge density range, with electron beam charge varying between 0.1 nC - 100 nC, and laser spot size diameter at the cathode between 0.1 mm - 18 mm. The bunch length measurements were taken at different charge densities using a metallic screen and a Michelson interferometer to perform autocorrelation scans of the corresponding coherent transition radiation (CTR). A liquid helium-cooled 4K bolometer was used to register the interferometer signal. The experimental results are compared with OPAL-Tmore » numerical simulations.« less

Breast imaging. A practical look at its capabilities and its limitations.

PubMed

Clark, R; Nemec, L; Love, N

1992-10-01

The film-screen technique is evolving as the standard for mammography. Sonography is the only other method that currently has a defined role in breast imaging. Mammography should be performed at facilities that have received American College of Radiology accreditation or its equivalent, because technical quality assurance is an important part of mammographic practice. Interpretive quality may be assured by outcome audits performed by mammography facilities. Primary care physicians are best suited to encouraging eligible women to undergo screening studies and should consider these recommendations: Refer patients for screening mammography to accredited facilities according to established guidelines. Educate patients about the need for regular screening. Provide annual breast physical examination. Refresh your knowledge on breast health and the techniques of physical examination if necessary. Teach patients breast self-examination techniques. Demand low-cost, high-quality screening mammography; be aware of local variability of charges and quality.

Solubility of lysozyme in polyethylene glycol-electrolyte mixtures: the depletion interaction and ion-specific effects.

PubMed

Boncina, Matjaz; Rescic, Jurij; Vlachy, Vojko

2008-08-01

The solubility of aqueous solutions of lysozyme in the presence of polyethylene glycol and various alkaline salts was studied experimentally. The protein-electrolyte mixture was titrated with polyethylene glycol, and when precipitation of the protein occurred, a strong increase of the absorbance at 340 nm was observed. The solubility data were obtained as a function of experimental variables such as protein and electrolyte concentrations, electrolyte type, degree of polymerization of polyethylene glycol, and pH of the solution; the last defines the net charge of the lysozyme. The results indicate that the solubility of lysozyme decreases with the addition of polyethylene glycol; the solubility is lower for a polyethylene glycol with a higher degree of polymerization. Further, the logarithm of the protein solubility is a linear function of the polyethylene glycol concentration. The process is reversible and the protein remains in its native form. An increase of the electrolyte (NaCl) concentration decreases the solubility of lysozyme in the presence and absence of polyethylene glycol. The effect can be explained by the screening of the charged amino residues of the protein. The solubility experiments were performed at two different pH values (pH = 4.0 and 6.0), where the lysozyme net charge was +11 and +8, respectively. Ion-specific effects were systematically investigated. Anions such as Br(-), Cl(-), F(-), and H(2)PO(4)(-) (all in combination with Na(+)), when acting as counterions to a protein with positive net charge, exhibit a strong effect on the lysozyme solubility. The differences in protein solubility for chloride solutions with different cations Cs(+), K(+), and Na(+) (coions) were much smaller. The results at pH = 4.0 show that anions decrease the lysozyme solubility in the order F(-) < H(2)PO(4)(-) < Cl(-) < Br(-) (the inverse Hofmeister series), whereas cations follow the direct Hofmeister series (Cs(+) < K(+) < Na(+)) in this situation.

Enhanced piezoelectric operation of NiO/GaN heterojunction generator by suppressed internal carrier screening

NASA Astrophysics Data System (ADS)

Jeong, Dae Kyung; Kang, Jin-Ho; Ha, Jun-Seok; Ryu, Sang-Wan

2017-10-01

A NiO/GaN heterojunction piezoelectric generator was fabricated, and the improvement in device performance was analyzed. The electrical properties of NiO were varied by regulating the gas environment during sputtering. An optimized NiO layer was adopted for high piezoelectric voltage generation. Internal carrier screening was revealed to be the dominant mechanism degrading the piezoelectric performance, necessitating the suppression of carrier screening. The highly resistive NiO layer was advantageous in the suppression of carrier transport across the junction that screened the piezoelectric field. The maximum piezoelectric voltage and current density values obtained were 7.55 V and 1.14 µA cm-2, respectively. The power obtained was sufficient to operate a light-emitting diode combined with a charging circuit.

Discovery of Novel Human Epidermal Growth Factor Receptor-2 Inhibitors by Structure-based Virtual Screening.

PubMed

Shi, Zheng; Yu, Tian; Sun, Rong; Wang, Shan; Chen, Xiao-Qian; Cheng, Li-Jia; Liu, Rong

2016-01-01

Human epidermal growth factor receptor-2 (HER2) is a trans-membrane receptor like protein, and aberrant signaling of HER2 is implicated in many human cancers, such as ovarian cancer, gastric cancer, and prostate cancer, most notably breast cancer. Moreover, it has been in the spotlight in the recent years as a promising new target for therapy of breast cancer. Since virtual screening has become an integral part of the drug discovery process, it is of great significant to identify novel HER2 inhibitors by structure-based virtual screening. In this study, we carried out a series of elegant bioinformatics approaches, such as virtual screening and molecular dynamics (MD) simulations to identify HER2 inhibitors from Food and Drug Administration-approved small molecule drug as potential "new use" drugs. Molecular docking identified top 10 potential drugs which showed spectrum affinity to HER2. Moreover, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) might exert potential inhibitory effects against HER2-targeted anti-breast cancer therapeutics. Together, our findings may provide successful application of virtual screening studies in the lead discovery process, and suggest that our discovered small molecules could be effective HER2 inhibitor candidates for further study. A series of elegant bioinformatics approaches, including virtual screening and molecular dynamics (MD) simulations were took advantage to identify human epidermal growth factor receptor-2 (HER2) inhibitors. Molecular docking recognized top 10 candidate compounds, which showed spectrum affinity to HER2. Further, MD simulations suggested that ZINC08214629 (Nonoxynol-9) and ZINC03830276 (Benzonatate) in candidate compounds were identified as potential "new use" drugs against HER2-targeted anti-breast cancer therapeutics. Abbreviations used: HER2: Human epidermal growth factor receptor-2, FDA: Food and Drug Administration, PDB: Protein Database Bank, RMSDs: Root mean square deviations, SPC: Single point charge, PME: Particle mesh Ewald, NVT: Constant volume, NPT: Constant pressure, RMSF: Root-mean-square fluctuation.

Spatial Extent of Charge Repulsion Regulates Assembly Pathways for Lysozyme Amyloid Fibrils

PubMed Central

Hill, Shannon E.; Miti, Tatiana; Richmond, Tyson; Muschol, Martin

2011-01-01

Formation of large protein fibrils with a characteristic cross β-sheet architecture is the key indicator for a wide variety of systemic and neurodegenerative amyloid diseases. Recent experiments have strongly implicated oligomeric intermediates, transiently formed during fibril assembly, as critical contributors to cellular toxicity in amyloid diseases. At the same time, amyloid fibril assembly can proceed along different assembly pathways that might or might not involve such oligomeric intermediates. Elucidating the mechanisms that determine whether fibril formation proceeds along non-oligomeric or oligomeric pathways, therefore, is important not just for understanding amyloid fibril assembly at the molecular level but also for developing new targets for intervening with fibril formation. We have investigated fibril formation by hen egg white lysozyme, an enzyme for which human variants underlie non-neuropathic amyloidosis. Using a combination of static and dynamic light scattering, atomic force microscopy and circular dichroism, we find that amyloidogenic lysozyme monomers switch between three different assembly pathways: from monomeric to oligomeric fibril assembly and, eventually, disordered precipitation as the ionic strength of the solution increases. Fibril assembly only occurred under conditions of net repulsion among the amyloidogenic monomers while net attraction caused precipitation. The transition from monomeric to oligomeric fibril assembly, in turn, occurred as salt-mediated charge screening reduced repulsion among individual charged residues on the same monomer. We suggest a model of amyloid fibril formation in which repulsive charge interactions are a prerequisite for ordered fibril assembly. Furthermore, the spatial extent of non-specific charge screening selects between monomeric and oligomeric assembly pathways by affecting which subset of denatured states can form suitable intermolecular bonds and by altering the energetic and entropic requirements for the initial intermediates emerging along the monomeric vs. oligomeric assembly path. PMID:21483680

Guidelines for Mass Screening of Congenital Hypothyroidism (2014 revision)

PubMed Central

Nagasaki, Keisuke; Minamitani, Kanshi; Anzo, Makoto; Adachi, Masanori; Ishii, Tomohiro; Onigata, Kazumichi; Kusuda, Satoshi; Harada, Shohei; Horikawa, Reiko; Minagawa, Masanori; Mizuno, Haruo; Yamakami, Yuji; Fukushi, Masaru; Tajima, Toshihiro

2015-01-01

Purpose of developing the guidelines: Mass screening for congenital hypothyroidism started in 1979 in Japan, and the prognosis for intelligence has been improved by early diagnosis and treatment. The incidence was about 1/4000 of the birth population, but it has increased due to diagnosis of subclinical congenital hypothyroidism. The disease requires continuous treatment, and specialized medical facilities should make a differential diagnosis and treat subjects who are positive in mass screening to avoid unnecessary treatment. The Guidelines for Mass Screening of Congenital Hypothyroidism (1998 version) were developed by the Mass Screening Committee of the Japanese Society for Pediatric Endocrinology in 1998. Subsequently, new findings on prognosis and problems in the adult phase have emerged. Based on these new findings, the 1998 guidelines were revised in the current document (hereinafter referred to as the Guidelines). Target disease/conditions: Primary congenital hypothyroidism. Users of the Guidelines: Physician specialists in pediatric endocrinology, pediatric specialists, physicians referring patients to pediatric practitioners, general physicians, laboratory technicians in charge of mass screening, and patients. PMID:26594093

Composition of a Vision Screen for Servicemembers With Traumatic Brain Injury: Consensus Using a Modified Nominal Group Technique

PubMed Central

Finkelstein, Marsha; Llanos, Imelda; Scheiman, Mitchell; Wagener, Sharon Gowdy

2014-01-01

Vision impairment is common in the first year after traumatic brain injury (TBI), including among service members whose brain injuries occurred during deployment in Iraq and Afghanistan. Occupational therapy practitioners provide routine vision screening to inform treatment planning and referral to vision specialists, but existing methods are lacking because many tests were developed for children and do not screen for vision dysfunction typical of TBI. An expert panel was charged with specifying the composition of a vision screening protocol for servicemembers with TBI. A modified nominal group technique fostered discussion and objective determinations of consensus. After considering 29 vision tests, the panel recommended a nine-test vision screening that examines functional performance, self-reported problems, far–near acuity, reading, accommodation, convergence, eye alignment and binocular vision, saccades, pursuits, and visual fields. Research is needed to develop reliable, valid, and clinically feasible vision screening protocols to identify TBI-related vision disorders in adults. PMID:25005505

Charging and shielding of a non-spherical dust grain in a plasma

NASA Astrophysics Data System (ADS)

Zhao, L.; Delzanno, G.

2013-12-01

The interaction of objects with a plasma is a classic problem of plasma physics. Originally, it was investigated in the framework of probe theory but more recently its interest has grown in connection with space and complex or dusty plasmas. It is customary to assume that the dust grains are spherical, and theories such as the Orbital Motion Limited (OML) theory are usually applied to calculate the dust charge. However, in nature dust grains have a variety of sizes and shapes. It is therefore natural to ask about the influence of the dust shape on the charging and shielding process. In order to answer this question, we study the charging and shielding of a non-spherical dust grain immersed in a Maxwellian plasma at rest. We consider prolate ellipsoids, varying parametrically the aspect ratio while keeping the surface area constant. The study is conducted with CPIC [1], a newly developed Particle-In-Cell code in curvilinear geometry that conforms to objects of arbitrary shape. For a plasma with temperature ratio equal to unity and for a dust grain with characteristic size of the order of the Debye length, it is shown that the floating potential has a very weak dependence on the geometry, while the charge on the grain increases by a factor of three when the aspect ratio changes from one (a sphere) to hundred (a needle-like ellipsoid). These results are consistent with the higher capacitance of ellipsoidal dust grains, but also indicate that the screening length depends on the geometry. Scaling studies of the dependence of the charging time and screening length on the aspect ratio and plasma conditions are presented, including theoretical considerations to support the numerical results. [1] G.L. Delzanno, et al, ';CPIC: a curvilinear Particle-In-Cell code for plasma-material interaction studies', under review.

A study of the influence of charged residues on β-hairpin formation by nuclear magnetic resonance and molecular dynamics.

PubMed

Makowska, Joanna; Zmudzińska, Wioletta; Uber, Dorota; Chmurzyński, Lech

2014-12-01

Chain reversals are often nucleation sites in protein folding. The β-hairpins of FBP28 WW domain and IgG are stable and have been proved to initiate the folding and are, therefore, suitable for studying the influence of charged residues on β-hairpin conformation. In this paper, we carried out NMR examination of the conformations in solution of two fragments from the FPB28 protein (PDB code: 1E0L) (N-terminal part) namely KTADGKT-NH2 (1E0L 12-18, D7) and YKTADGKTY-NH2 (1E0L 11-19, D9), one from the B3 domain of the protein G (PDB code: 1IGD), namely DDATKT-NH2 (1IGD 51-56) (Dag1), and three variants of Dag1 peptide: DVATKT-NH2 (Dag2), OVATKT-NH2 (Dag3) and KVATKT-NH2 (Dag4), respectively, in which the original charged residue were replaced with non-polar residues or modified charged residues. It was found that both the D7 and D9 peptides form a large fraction bent conformations. However, no hydrophobic contacts between the terminal Tyr residues of D9 occur, which suggests that the presence of a pair of like-charged residues stabilizes chain reversal. Conversely, only the Dag1 and Dag2 peptides exhibit some chain reversal; replacing the second aspartic-acid residue with a valine and the first one with a basic residue results in a nearly extended conformation. These results suggest that basic residues farther away in sequence can result in stabilization of chain reversal owing to screening of the non-polar core. Conversely, smaller distance in sequence prohibits this screening, while the presence oppositely-charged residues can stabilize a turn because of salt-bridge formation.

An Ab Initio Exciton Model Including Charge-Transfer Excited States

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

Li, Xin; Parrish, Robert M.; Liu, Fang

Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited statesmore » and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.« less

An Ab Initio Exciton Model Including Charge-Transfer Excited States

DOE PAGES

Li, Xin; Parrish, Robert M.; Liu, Fang; ...

2017-06-15

Here, the Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited statesmore » and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.« less

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

PubMed

Li, Xin; Parrish, Robert M; Liu, Fang; Kokkila Schumacher, Sara I L; Martínez, Todd J

2017-08-08

The Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exciton states [ Acc. Chem. Res. 2014 , 47 , 2857 - 2866 ]. However, our previous implementation excluded charge-transfer excited states, which can play an important role in light-harvesting systems and near-infrared optoelectronic materials. Recent studies have also emphasized the significance of charge-transfer in singlet fission, which mediates the coupling between the locally excited states and the multiexcitonic states. In this work, we report on an ab initio exciton model that incorporates charge-transfer excited states and demonstrate that the model provides correct charge-transfer excitation energies and asymptotic behavior. Comparison with TDDFT and EOM-CC2 calculations shows that our exciton model is robust with respect to system size, screening parameter, and different density functionals. Inclusion of charge-transfer excited states makes the exciton model more useful for studies of singly excited states and provides a starting point for future construction of a model that also includes double-exciton states.

Getting the Most out of PubChem for Virtual Screening

PubMed Central

Kim, Sunghwan

2016-01-01

Introduction With the emergence of the “big data” era, the biomedical research community has great interest in exploiting publicly available chemical information for drug discovery. PubChem is an example of public databases that provide a large amount of chemical information free of charge. Areas covered This article provides an overview of how PubChem’s data, tools, and services can be used for virtual screening and reviews recent publications that discuss important aspects of exploiting PubChem for drug discovery. Expert opinion PubChem offers comprehensive chemical information useful for drug discovery. It also provides multiple programmatic access routes, which are essential to build automated virtual screening pipelines that exploit PubChem data. In addition, PubChemRDF allows users to download PubChem data and load them into a local computing facility, facilitating data integration between PubChem and other resources. PubChem resources have been used in many studies for developing bioactivity and toxicity prediction models, discovering polypharmacologic (multi-target) ligands, and identifying new macromolecule targets of compounds (for drug-repurposing or off-target side effect prediction). These studies demonstrate the usefulness of PubChem as a key resource for computer-aided drug discovery and related area. PMID:27454129

Attempts to Manipulate the Decay Time of Radioactive Nuclei

NASA Astrophysics Data System (ADS)

Fallin, B.; Grabow, B.; Tornow, W.

2008-04-01

It has been known for 20 years that electron screening strongly changes nuclear reaction cross sections at sub-Coulomb charged-particle projectile energies. The screening energy can be increased considerably if the target atoms are implanted in a metallic host and cooled to low temperature (T˜10 K). The large screening in metals derives from the Debye plasma model applied to the quasi-free metallic electrons. If ``time reversed,'' this model implies that the lifetime of radioactive nuclei placed in a metallic host can be manipulated by orders of magnitude. For α and β^+ decay one expects a shorter half-life, while for β^- decay and EC, a longer half-life is expected. The results of prior experiments testing this theory are controversial; about half of the published data confirm an effect, while the other half observe no effect. We will report on our experimental studies using ^64Cu and ^65Zn nuclei produced at TUNL via the ^63Cu(d,p) and ^65Cu(p,n) reactions, respectively. For ^64Cu, we detected the 511 keV annihilation γ rays and for ^65Zn the 1115.5 keV γ rays using HPGe detectors. In both cases we did not observe a half-life change outside experimental uncertainties between measurements at room temperature and those with the samples cooled to T=12 K.

Water organization between oppositely charged surfaces: Implications for protein sliding along DNA a)

NASA Astrophysics Data System (ADS)

Marcovitz, Amir; Naftaly, Aviv; Levy, Yaakov

2015-02-01

Water molecules are abundant in protein-DNA interfaces, especially in their nonspecific complexes. In this study, we investigated the organization and energetics of the interfacial water by simplifying the geometries of the proteins and the DNA to represent them as two equally and oppositely charged planar surfaces immersed in water. We found that the potential of mean force for bringing the two parallel surfaces into close proximity comprises energetic barriers whose properties strongly depend on the charge density of the surfaces. We demonstrated how the organization of the water molecules into discretized layers and the corresponding energetic barriers to dehydration can be modulated by the charge density on the surfaces, salt, and the structure of the surfaces. The 1-2 layers of ordered water are tightly bound to the charged surfaces representing the nonspecific protein-DNA complex. This suggests that water might mediate one-dimensional diffusion of proteins along DNA (sliding) by screening attractive electrostatic interactions between the positively charged molecular surface on the protein and the negatively charged DNA backbone and, in doing so, reduce intermolecular friction in a manner that smoothens the energetic landscape for sliding, and facilitates the 1D diffusion of the protein.

Controlling band alignments by artificial interface dipoles at perovskite heterointerfaces

DOE PAGES

Yajima, Takeaki; Hikita, Yasuyuki; Minohara, Makoto; ...

2015-04-07

The concept ‘the interface is the device' is embodied in a wide variety of interfacial electronic phenomena and associated applications in oxide materials, ranging from catalysts and clean energy systems to emerging multifunctional devices. Many device properties are defined by the band alignment, which is often influenced by interface dipoles. On the other hand, the ability to purposefully create and control interface dipoles is a relatively unexplored degree of freedom for perovskite oxides, which should be particularly effective for such ionic materials. Here we demonstrate tuning the band alignment in perovskite metal-semiconductor heterojunctions over a broad range of 1.7 eV.more » This is achieved by the insertion of positive or negative charges at the interface, and the resultant dipole formed by the induced screening charge. This approach can be broadly used in applications where decoupling the band alignment from the constituent work functions and electron affinities can enhance device functionality.« less

Concentration Fluctuations and Capacitive Response in Dense Ionic Solutions.

PubMed

Uralcan, Betul; Aksay, Ilhan A; Debenedetti, Pablo G; Limmer, David T

2016-07-07

We use molecular dynamics simulations in a constant potential ensemble to study the effects of solution composition on the electrochemical response of a double layer capacitor. We find that the capacitance first increases with ion concentration following its expected ideal solution behavior but decreases upon approaching a pure ionic liquid in agreement with recent experimental observations. The nonmonotonic behavior of the capacitance as a function of ion concentration results from the competition between the independent motion of solvated ions in the dilute regime and solvation fluctuations in the concentrated regime. Mirroring the capacitance, we find that the characteristic decay length of charge density correlations away from the electrode is also nonmonotonic. The correlation length first decreases with ion concentration as a result of better electrostatic screening but increases with ion concentration as a result of enhanced steric interactions. When charge fluctuations induced by correlated ion-solvent fluctuations are large relative to those induced by the pure ionic liquid, such capacitive behavior is expected to be generic.

Electrostatics of lipid bilayer bending.

PubMed Central

Chou, T; Jarić, M V; Siggia, E D

1997-01-01

The electrostatic contribution to spontaneous membrane curvature is calculated within Poisson-Boltzmann theory under a variety of assumptions and emphasizing parameters in the physiological range. Asymmetrical surface charges can be fixed with respect to bilayer midplane area or with respect to the lipid-water area, but induce curvatures of opposite signs. Unequal screening layers on the two sides of a vesicle (e.g., multivalent cationic proteins on one side and monovalent salt on the other) also induce bending. For reasonable parameters, tubules formed by electrostatically induced bending can have radii in the 50-100-nm range, often seen in many intracellular organelles. Thus membrane associated proteins may induce curvature and subsequent budding, without themselves being intrinsically curved. Furthermore, we derive the previously unexplored effects of respecting the strict conservation of charge within the interior of a vesicle. The electrostatic component of the bending modulus is small under most of our conditions and is left as an experimental parameter. The large parameter space of conditions is surveyed in an array of graphs. Images FIGURE 1 FIGURE 10 PMID:9129807

Selective contacts drive charge extraction in quantum dot solids via asymmetry in carrier transfer kinetics.

PubMed

Mora-Sero, Ivan; Bertoluzzi, Luca; Gonzalez-Pedro, Victoria; Gimenez, Sixto; Fabregat-Santiago, Francisco; Kemp, Kyle W; Sargent, Edward H; Bisquert, Juan

2013-01-01

Colloidal quantum dot solar cells achieve spectrally selective optical absorption in a thin layer of solution-processed, size-effect tuned, nanoparticles. The best devices built to date have relied heavily on drift-based transport due to the action of an electric field in a depletion region that extends throughout the thickness of the quantum dot layer. Here we study for the first time the behaviour of the best-performing class of colloidal quantum dot films in the absence of an electric field, by screening using an electrolyte. We find that the action of selective contacts on photovoltage sign and amplitude can be retained, implying that the contacts operate by kinetic preferences of charge transfer for either electrons or holes. We develop a theoretical model to explain these experimental findings. The work is the first to present a switch in the photovoltage in colloidal quantum dot solar cells by purposefully formed selective contacts, opening the way to new strategies in the engineering of colloidal quantum dot solar cells.

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

Eads, Calley N.; Bandak, Dmytro; Neupane, Mahesh R.

Strong quantum confinement effects lead to striking new physics in two-dimensional materials such as graphene or transition metal dichalcogenides. While spectroscopic fingerprints of such quantum confinement have been demonstrated widely, the consequences for carrier dynamics are at present less clear, particularly on ultrafast timescales. This is important for tailoring, probing, and understanding spin and electron dynamics in layered and two-dimensional materials even in cases where the desired bandgap engineering has been achieved. Here in this paper we show by means of core–hole clock spectroscopy that SnS 2 exhibits spindependent attosecond charge delocalization times (τ deloc) for carriers confined within amore » layer, τ deloc < 400 as, whereas interlayer charge delocalization is dynamically quenched in excess of a factor of 10, τ deloc > 2.7 fs. These layer decoupling dynamics are a direct consequence of strongly anisotropic screening established within attoseconds, and demonstrate that important two-dimensional characteristics are also present in bulk crystals of van der Waalslayered materials, at least on ultrafast timescales.« less

Complementary p- and n-type polymer doping for ambient stable graphene inverter.

PubMed

Yun, Je Moon; Park, Seokhan; Hwang, Young Hwan; Lee, Eui-Sup; Maiti, Uday; Moon, Hanul; Kim, Bo-Hyun; Bae, Byeong-Soo; Kim, Yong-Hyun; Kim, Sang Ouk

2014-01-28

Graphene offers great promise to complement the inherent limitations of silicon electronics. To date, considerable research efforts have been devoted to complementary p- and n-type doping of graphene as a fundamental requirement for graphene-based electronics. Unfortunately, previous efforts suffer from undesired defect formation, poor controllability of doping level, and subtle environmental sensitivity. Here we present that graphene can be complementary p- and n-doped by simple polymer coating with different dipolar characteristics. Significantly, spontaneous vertical ordering of dipolar pyridine side groups of poly(4-vinylpyridine) at graphene surface can stabilize n-type doping at room-temperature ambient condition. The dipole field also enhances and balances the charge mobility by screening the impurity charge effect from the bottom substrate. We successfully demonstrate ambient stable inverters by integrating p- and n-type graphene transistors, which demonstrated clear voltage inversion with a gain of 0.17 at a 3.3 V input voltage. This straightforward polymer doping offers diverse opportunities for graphene-based electronics, including logic circuits, particularly in mechanically flexible form.

Annual Conference on Nuclear and Space Radiation Effects, 19th, Las Vegas, NV, July 20-22, 1982, Proceedings

NASA Technical Reports Server (NTRS)

Long, D. M.

1982-01-01

The results of research concerning the effects of nuclear and space radiation are presented. Topics discussed include the basic mechanisms of nuclear and space radiation effects, radiation effects in devices, and radiation effects in microcircuits, including studies of radiation-induced paramagnetic defects in MOS structures, silicon solar cell damage from electrical overstress, radiation-induced charge dynamics in dielectrics, and the enhanced radiation effects on submicron narrow-channel NMOS. Also examined are topics in SGEMP/IEMP phenomena, hardness assurance and testing, energy deposition, desometry, and radiation transport, and single event phenomena. Among others, studies are presented concerning the limits to hardening electronic boxes to IEMP coupling, transient radiation screening of silicon devices using backside laser irradiation, the damage equivalence of electrons, protons, and gamma rays in MOS devices, and the single event upset sensitivity of low power Schottky devices.

Beyond the mammography debate: a moderate perspective.

PubMed

Kaniklidis, C

2015-06-01

After some decades of contention, one can almost despair and conclude that (paraphrasing) "the mammography debate you will have with you always." Against that sentiment, in this review I argue, after reflecting on some of the major themes of this long-standing debate, that we must begin to move beyond the narrow borders of claim and counterclaim to seek consensus on what the balance of methodologically sound and critically appraised evidence demonstrates, and also to find overlooked underlying convergences; after acknowledging the reality of some residual and non-trivial harms from mammography, to promote effective strategies for harm mitigation; and to encourage deployment of new screening modalities that will render many of the issues and concerns in the debate obsolete. To these ends, I provide a sketch of what this looking forward and beyond the current debate might look like, leveraging advantages from abbreviated breast magnetic resonance imaging technologies (such as the ultrafast and twist protocols) and from digital breast tomosynthesis-also known as three-dimensional mammography. I also locate the debate within the broader context of mammography in the real world as it plays out not for the disputants, but for the stakeholders themselves: the screening-eligible patients and the physicians in the front lines who are charged with enabling both the acts of screening and the facts of screening at their maximally objective and patient-accessible levels to facilitate informed decisions.

Beyond the mammography debate: a moderate perspective

PubMed Central

Kaniklidis, C

2015-01-01

After some decades of contention, one can almost despair and conclude that (paraphrasing) “the mammography debate you will have with you always.” Against that sentiment, in this review I argue, after reflecting on some of the major themes of this long-standing debate, that we must begin to move beyond the narrow borders of claim and counterclaim to seek consensus on what the balance of methodologically sound and critically appraised evidence demonstrates, and also to find overlooked underlying convergences; after acknowledging the reality of some residual and non-trivial harms from mammography, to promote effective strategies for harm mitigation; and to encourage deployment of new screening modalities that will render many of the issues and concerns in the debate obsolete. To these ends, I provide a sketch of what this looking forward and beyond the current debate might look like, leveraging advantages from abbreviated breast magnetic resonance imaging technologies (such as the ultrafast and twist protocols) and from digital breast tomosynthesis—also known as three-dimensional mammography. I also locate the debate within the broader context of mammography in the real world as it plays out not for the disputants, but for the stakeholders themselves: the screening-eligible patients and the physicians in the front lines who are charged with enabling both the acts of screening and the facts of screening at their maximally objective and patient-accessible levels to facilitate informed decisions. PMID:26089721

Simulations of stretching a flexible polyelectrolyte with varying charge separation

DOE PAGES

Stevens, Mark J.; Saleh, Omar A.

2016-07-22

We calculated the force-extension curves for a flexible polyelectrolyte chain with varying charge separations by performing Monte Carlo simulations of a 5000 bead chain using a screened Coulomb interaction. At all charge separations, the force-extension curves exhibit a Pincus-like scaling regime at intermediate forces and a logarithmic regime at large forces. As the charge separation increases, the Pincus regime shifts to a larger range of forces and the logarithmic regime starts are larger forces. We also found that force-extension curve for the corresponding neutral chain has a logarithmic regime. Decreasing the diameter of bead in the neutral chain simulations removedmore » the logarithmic regime, and the force-extension curve tends to the freely jointed chain limit. In conclusion, this result shows that only excluded volume is required for the high force logarithmic regime to occur.« less

Charge ordering in two-dimensional ionic liquids

NASA Astrophysics Data System (ADS)

Perera, Aurélien; Urbic, Tomaz

2018-04-01

The structural properties of model two-dimensional (2D) ionic liquids are examined, with a particular focus on the charge ordering process, with the use of computer simulation and integral equation theories. The influence of the logarithmic form of the Coulomb interaction, versus that of a 3D screened interaction form, is analysed. Charge order is found to hold and to be analogous for both interaction models, despite their very different form. The influence of charge ordering in the low density regime is discussed in relation to well known properties of 2D Coulomb fluids, such as the Kosterlitz-Thouless transition and criticality. The present study suggests the existence of a stable thermodynamic labile cluster phase, implying the existence of a liquid-liquid "transition" above the liquid-gas binodal. The liquid-gas and Kosterlitz-Thouless transitions would then take place inside the predicted cluster phase.

Spatial distribution of transferred charges across the heterointerface between perovskite transition metal oxides LaNiO{sub 3} and LaMnO{sub 3}

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

Kitamura, Miho; Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization; Horiba, Koji

2016-03-14

To investigate the interfacial charge-transfer phenomena between perovskite transition metal oxides LaNiO{sub 3} (LNO) and LaMnO{sub 3} (LMO), we have performed in situ x-ray absorption spectroscopy (XAS) measurements on LNO/LMO multilayers. The Ni-L{sub 2,3} and Mn-L{sub 2,3} XAS spectra clearly show the occurrence of electron transfer from Mn to Ni ions in the interface region. Detailed analysis of the thickness dependence of these XAS spectra has revealed that the spatial distribution of the transferred charges across the interface is significantly different between the two constituent layers. The observed spatial distribution is presumably described by the charge spreading model that treatsmore » the transfer integral between neighboring transition metal ions and the Coulomb interaction, rather than the Thomas–Fermi screening model.« less

Influence of the electron-cation interaction on electron mobility in dye-sensitized ZnO and TiO2 nanocrystals: a study using ultrafast terahertz spectroscopy.

PubMed

Nemec, H; Rochford, J; Taratula, O; Galoppini, E; Kuzel, P; Polívka, T; Yartsev, A; Sundström, V

2010-05-14

Charge transport and recombination in nanostructured semiconductors are poorly understood key processes in dye-sensitized solar cells. We have employed time-resolved spectroscopies in the terahertz and visible spectral regions supplemented with Monte Carlo simulations to obtain unique information on these processes. Our results show that charge transport in the active solar cell material can be very different from that in nonsensitized semiconductors, due to strong electrostatic interaction between injected electrons and dye cations at the surface of the semiconductor nanoparticle. For ZnO, this leads to formation of an electron-cation complex which causes fast charge recombination and dramatically decreases the electron mobility even after the dissociation of the complex. Sensitized TiO2 does not suffer from this problem due to its high permittivity efficiently screening the charges.

Role of the charge state of interface defects in electronic inhomogeneity evolution with gate voltage in graphene

NASA Astrophysics Data System (ADS)

Singh, Anil Kumar; Gupta, Anjan K.

2018-05-01

Evolution of electronic inhomogeneities with back-gate voltage in graphene on SiO2 was studied using room temperature scanning tunneling microscopy and spectroscopy. Reversal of contrast in some places in the conductance maps and sharp changes in cross correlations between topographic and conductance maps, when graphene Fermi energy approaches its Dirac point, are attributed to the change in charge state of interface defects. The spatial correlations in the conductance maps, described by two length scales, and their growth during approach to Dirac point, show a qualitative agreement with the predictions of the screening theory of graphene. Thus a sharp change in the two length scales close to the Dirac point, seen in our experiments, is interpreted in terms of the change in charge state of some of the interface defects. A systematic understanding and control of the charge state of defects can help in memory applications of graphene.

Waveguide-based electro-absorption modulator performance: comparative analysis

NASA Astrophysics Data System (ADS)

Amin, Rubab; Khurgin, Jacob B.; Sorger, Volker J.

2018-06-01

Electro-optic modulation is a key function for data communication. Given the vast amount of data handled, understanding the intricate physics and trade-offs of modulators on-chip allows revealing performance regimes not explored yet. Here we show a holistic performance analysis for waveguide-based electro-absorption modulators. Our approach centers around material properties revealing obtainable optical absorption leading to effective modal cross-section, and material broadening effects. Taken together both describe the modulator physical behavior entirely. We consider a plurality of material modulation classes to include two-level absorbers such as quantum dots, free carrier accumulation or depletion such as ITO or Silicon, two-dimensional electron gas in semiconductors such as quantum wells, Pauli blocking in Graphene, and excitons in two-dimensional atomic layered materials such as found in transition metal dichalcogendies. Our results show that reducing the modal area generally improves modulator performance defined by the amount of induced electrical charge, and hence the energy-per-bit function, required switching the signal. We find that broadening increases the amount of switching charge needed. While some material classes allow for reduced broadening such as quantum dots and 2-dimensional materials due to their reduced Coulomb screening leading to increased oscillator strengths, the sharpness of broadening is overshadowed by thermal effects independent of the material class. Further we find that plasmonics allows the switching charge and energy-per-bit function to be reduced by about one order of magnitude compared to bulk photonics. This analysis is aimed as a guide for the community to predict anticipated modulator performance based on both existing and emerging materials.

75 FR 22675 - Notice of Passenger Facility Charge (PFC) Approvals and Disapprovals

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-29

... expansion. Security screening expansion. Terminal restroom design. Terminal restroom remodel. Terminal... remodeling. Pavement management system. Master plan, phase 1. Decision Date: September 23, 2009. FOR FURTHER... modifications, passenger terminal. Rehabilitation of taxilane K-1. Design and implement noise mitigation...

Antineutrino Charged-Current Reactions on Hydrocarbon with Low Momentum Transfer

NASA Astrophysics Data System (ADS)

Gran, R.; Betancourt, M.; Elkins, M.; Rodrigues, P. A.; Akbar, F.; Aliaga, L.; Andrade, D. A.; Bashyal, A.; Bellantoni, L.; Bercellie, A.; Bodek, A.; Bravar, A.; Budd, H.; Vera, G. F. R. Caceres; Cai, T.; Carneiro, M. F.; Coplowe, D.; da Motta, H.; Dytman, S. A.; Díaz, G. A.; Felix, J.; Fields, L.; Fine, R.; Gallagher, H.; Ghosh, A.; Haider, H.; Han, J. Y.; Harris, D. A.; Henry, S.; Jena, D.; Kleykamp, J.; Kordosky, M.; Le, T.; Leistico, J. R.; Lovlein, A.; Lu, X.-G.; Maher, E.; Manly, S.; Mann, W. A.; Marshall, C. M.; McFarland, K. S.; McGowan, A. M.; Messerly, B.; Miller, J.; Mislivec, A.; Morfín, J. G.; Mousseau, J.; Naples, D.; Nelson, J. K.; Nguyen, C.; Norrick, A.; Nuruzzaman, Olivier, A.; Paolone, V.; Patrick, C. E.; Perdue, G. N.; Ramírez, M. A.; Ransome, R. D.; Ray, H.; Ren, L.; Rimal, D.; Ruterbories, D.; Schellman, H.; Salinas, C. J. Solano; Su, H.; Sultana, M.; Falero, S. Sánchez; Valencia, E.; Wolcott, J.; Wospakrik, M.; Yaeggy, B.; Minerva Collaboration

2018-06-01

We report on multinucleon effects in low momentum transfer (<0.8 GeV /c ) antineutrino interactions on plastic (CH) scintillator. These data are from the 2010-2011 antineutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well described when a screening effect at a low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasielastic, Δ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this antineutrino sample. We present the results as a double-differential cross section to accelerate the investigation of alternate models for antineutrino scattering off nuclei.

Equilibrium swelling properties of polyampholytic hydrogels

NASA Astrophysics Data System (ADS)

English, Anthony E.; Mafé, Salvador; Manzanares, José A.; Yu, Xiahong; Grosberg, Alexander Yu.; Tanaka, Toyoichi

1996-06-01

The role of counter ions and ion dissociation in establishing the equilibrium swelling of balanced and unbalanced polyampholytic hydrogels has been investigated experimentally and theoretically. The swelling dependence on both the net charge offset and the external bath salt concentration has been examined using an acrylamide based polyampholytic hydrogels. By careful consideration of the swelling kinetics, we illustrate the effects of ion dissociation equilibria and counter ion shielding in polyampholytic hydrogels near their balance point where both polyelectrolyte and polyampholyte effects are present. The theory considers a Flory type swelling model where the Coulombic interactions between fixed ions in the hydrogel resemble those of an ionic solid with a Debye screening factor. Theoretical predictions from this model are in qualitative agreement with our experimental results.

Antineutrino Charged-Current Reactions on Hydrocarbon with Low Momentum Transfer.

PubMed

Gran, R; Betancourt, M; Elkins, M; Rodrigues, P A; Akbar, F; Aliaga, L; Andrade, D A; Bashyal, A; Bellantoni, L; Bercellie, A; Bodek, A; Bravar, A; Budd, H; Vera, G F R Caceres; Cai, T; Carneiro, M F; Coplowe, D; da Motta, H; Dytman, S A; Díaz, G A; Felix, J; Fields, L; Fine, R; Gallagher, H; Ghosh, A; Haider, H; Han, J Y; Harris, D A; Henry, S; Jena, D; Kleykamp, J; Kordosky, M; Le, T; Leistico, J R; Lovlein, A; Lu, X-G; Maher, E; Manly, S; Mann, W A; Marshall, C M; McFarland, K S; McGowan, A M; Messerly, B; Miller, J; Mislivec, A; Morfín, J G; Mousseau, J; Naples, D; Nelson, J K; Nguyen, C; Norrick, A; Nuruzzaman; Olivier, A; Paolone, V; Patrick, C E; Perdue, G N; Ramírez, M A; Ransome, R D; Ray, H; Ren, L; Rimal, D; Ruterbories, D; Schellman, H; Salinas, C J Solano; Su, H; Sultana, M; Falero, S Sánchez; Valencia, E; Wolcott, J; Wospakrik, M; Yaeggy, B

2018-06-01

We report on multinucleon effects in low momentum transfer (<0.8  GeV/c) antineutrino interactions on plastic (CH) scintillator. These data are from the 2010-2011 antineutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well described when a screening effect at a low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasielastic, Δ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this antineutrino sample. We present the results as a double-differential cross section to accelerate the investigation of alternate models for antineutrino scattering off nuclei.

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

A.L. Podkorytov; A.M. Kuznetsov; E.N. Dymchenko

This article examines the preparation of coke for blast-furnace smelting by a method that most fully meets the requirements of blast-furnace technology: screening of the -36 mm fraction, the separation of nut coke of the 15-36 mm fraction, and its charging into the furnace in a mixture with the iron-ore-bearing charge components. An analysis is made of trial use of coke of the Premium class on blast furnace No. 5 at the Enakievo Metallurgical Plant. Use of this coke makes it possible to reduce the consumption of skip coke by 3.2-4.1%.

Confidentiality breach.

PubMed

1997-08-22

A former Pinellas County, FL public health worker, [name removed], is charged with using a government AIDS surveillance database for his own personal dating scheme. He kept the county health department records on his own laptop computer and used the information to screen potential dates for himself and his friends. [Name removed] filed a pretrial free speech argument contending that his First Amendment rights were being violated. The Pinellas County judge dismissed that argument, clearing the way for a September trial. [Name removed] could face a year in prison on a first-degree misdemeanor charge.

Solids and nutrient removal from flushed swine manure using polyacrylamides

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

Vanotti, M.B.; Hunt, P.G.

1999-12-01

Most of the organic nutrients and reduced carbon (C) materials in liquid swine manure are contained in fine suspended particles that are not separated by available mechanical separators. Treatment with polyacrylamide (PAM) polymers prior to mechanical removal or gravity settling has the potential for enhancing solids-liquid separation, thus concentrating nitrogen (N), phosphorus (P), and organic C. In this work, the authors determined PAM charge and density characteristics most desirable for swine wastewater applications and established the optimum chemical requirement. Treatments were applied to flushed manure from two swine operations in North Carolina. Cationic PAMs significantly increased solids separation while performancemore » of neutral and anionic types was not different from a control. Cationic PAMs with moderate-charge density (20%) were more effective than polymers with higher charge density. Flocs were large and effectively retained with a 1-mm screen. Optimum PAM rate varied with the amount of total suspended solids (TSS) in the liquid manure; 26 and 79 mg PAM/L for samples containing 1.5 and 4.1 g TSS/L, respectively. Corresponding TSS removal efficiencies were 90 to 94%. In contrast, screening without PAM treatment captured only 5 to 14% of the suspended solids. Polymer usage rate was consistent and averaged 2.0{degree} based on weight of dry solids produced. Volatile suspended solids (VSS) were highly correlated with TSS and comprised 79.5% of TSS. Chemical oxygen demand (COD) and organic nutrient concentrations in the effluent were also significantly decreased by PAM treatment. The decrease of COD concentration, an important consideration for odor control, was linearly related with removal of suspended solids, at a rate of 2.0 g COD/g TSS and 2.6 g COD/g VSS. Removal efficiency of organic N and P followed approximately a 1:1 relationship with removal efficiency of TSS. Chemical cost to capture 90% of the suspended solids was estimated to be $0.026 per hog per day ($2.79 per finished hog). Results obtained indicate that PAM treatment is very effective for removal of manure solids, COD, and organic nutrients from flushed swine effluents. The technology provides an attractive alternative to existing liquid manure handling methods for conserving nutrients and avoiding excessive nutrient application in areas where swine production is concentrated.« less

Breast Cancer Screening Programmes across the WHO European Region: Differences among Countries Based on National Income Level.

PubMed

Altobelli, Emma; Rapacchietta, Leonardo; Angeletti, Paolo Matteo; Barbante, Luca; Profeta, Filippo Valerio; Fagnano, Roberto

2017-04-23

Breast cancer (BC) is the most frequent tumour affecting women all over the world. In low- and middle-income countries, where its incidence is expected to rise further, BC seems set to become a public health emergency. The aim of the present study is to provide a systematic review of current BC screening programmes in WHO European Region to identify possible patterns. Multiple correspondence analysis was performed to evaluate the association among: measures of occurrence; GNI level; type of BC screening programme; organization of public information and awareness campaigns regarding primary prevention of modifiable risk factors; type of BC screening services; year of screening institution; screening coverage and data quality. A key difference between High Income (HI) and Low and Middle Income (LMI) States, emerging from the present data, is that in the former screening programmes are well organized, with approved screening centres, the presence of mobile units to increase coverage, the offer of screening tests free of charge; the fairly high quality of occurrence data based on high-quality sources, and the adoption of accurate methods to estimate incidence and mortality. In conclusion, the governments of LMI countries should allocate sufficient resources to increase screening participation and they should improve the accuracy of incidence and mortality rates.

Lipid reducing activity and toxicity profiles of a library of polyphenol derivatives.

PubMed

Urbatzka, Ralph; Freitas, Sara; Palmeira, Andreia; Almeida, Tiago; Moreira, João; Azevedo, Carlos; Afonso, Carlos; Correia-da-Silva, Marta; Sousa, Emilia; Pinto, Madalena; Vasconcelos, Vitor

2018-05-10

Obesity is an increasing epidemic worldwide and novel treatments are urgently needed. Polyphenols are natural compounds derived from plants, which are known in particular for their antioxidant properties. However, some polyphenols were described to possess anti-obesity activities in vitro and in vivo. In this study, we aimed to screen a library of 85 polyphenol derivatives for their lipid reducing activity and toxicity. Compounds were analyzed at 5 μM with the zebrafish Nile red fluorescence fat metabolism assay and for general toxicity in vivo. To improve the safety profile, compounds were screened at 50 μM in murine preadipocytes in vitro for cytotoxicity. Obtained activity data were used to create a 2D-QSAR (quantitative structure activity relationship) model. 38 polyphenols showed strong lipid reducing activity. Toxicity analysis revealed that 18 of them did not show any toxicity in vitro or in vivo. QSAR analysis revealed the importance of the number of rings, fractional partial positively charged surface area, relative positive charge, relative number of oxygen atoms, and partial negative surface area for lipid-reducing activity. The five most potent compounds with EC 50 values in the nanomolar range for lipid reducing activity and without any toxic effects are strong candidates for future research and development into anti-obesity drugs. Molecular profiling for fasn, sirt1, mtp and ppary revealed one compound that reduced significantly fasn mRNA expression. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Take-Home Electrostatics Experiments

NASA Astrophysics Data System (ADS)

Brown, Michael H.

1997-10-01

Important concepts in electrostatics can be taught using apparatus that students can find or build at home. A TV or monitor screens serves as the source of a strong electric field (10,000 V/m). It can be used to charge a capacitor made from foil-covered cardboard plates supported by the bottom of a plastic pop bottle. A foil ball suspended between the plates transfers charges in a version of Franklin's experiment. An electric dipole compass,made of carnauba wax polarized in the electric field of the TV, can be used to map the fringing field of the capacitor. Discharge of charged foil-covered balls produces ``static'' that can be detected with an AM radio. *supported in part by NSF CCD grant DUE-9555215

Investigating the binding properties of porous drug delivery systems using nuclear sensors (radiotracers) and positron annihilation lifetime spectroscopy--predicting conditions for optimum performance.

PubMed

Mume, Eskender; Lynch, Daniel E; Uedono, Akira; Smith, Suzanne V

2011-06-21

Understanding how the size, charge and number of available pores in porous material influences the uptake and release properties is important for optimising their design and ultimately their application. Unfortunately there are no standard methods for screening porous materials in solution and therefore formulations must be developed for each encapsulated agent. This study investigates the potential of a library of radiotracers (nuclear sensors) for assessing the binding properties of hollow silica shell materials. Uptake and release of Cu(2+) and Co(2+) and their respective complexes with polyazacarboxylate macrocycles (dota and teta) and a series of hexa aza cages (diamsar, sarar and bis-(p-aminobenzyl)-diamsar) from the hollow silica shells was monitored using their radioisotopic analogues. Coordination chemistry of the metal (M) species, subtle alterations in the molecular architecture of ligands (Ligand) and their resultant complexes (M-Ligand) were found to significantly influence their uptake over pH 3 to 9 at room temperature. Positively charged species were selectively and rapidly (within 10 min) absorbed at pH 7 to 9. Negatively charged species were preferentially absorbed at low pH (3 to 5). Rates of release varied for each nuclear sensor, and time to establish equilibrium varied from minutes to days. The subtle changes in design of the nuclear sensors proved to be a valuable tool for determining the binding properties of porous materials. The data support the development of a library of nuclear sensors for screening porous materials for use in optimising the design of porous materials and the potential of nuclear sensors for high through-put screening of materials.

Optimizing multi-step B-side charge separation in photosynthetic reaction centers from Rhodobacter capsulatus

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

Faries, Kaitlyn M.; Kressel, Lucas L.; Dylla, Nicholas P.

Using high-throughput methods for mutagenesis, protein isolation and charge-separation functionality, we have assayed 40 Rhodobacter capsulatus reaction center (RC) mutants for their P+ QB- yield (P is a dimer of bacteriochlorophylls and Q is a ubiquinone) as produced using the normally inactive B-side cofactors BB and HB (where B is a bacteriochlorophyll and H is a bacteriopheophytin). Two sets of mutants explore all possible residues at M131 (M polypeptide, native residue Val near HB) in tandem with either a fixed His or a fixed Asn at L181 (L polypeptide, native residue Phe near BB). A third set of mutants exploresmore » all possible residues at L181 with a fixed Glu at M131 that can form a hydrogen bond to HB. For each set of mutants, the results of a rapid millisecond screening assay that probes the yield of P+ QB- are compared among that set and to the other mutants reported here or previously. For a subset of eight mutants, the rate constants and yields of the individual B-side electron transfer processes are determined via transient absorption measurements spanning 100 fs to 50 μs. The resulting ranking of mutants for their yield of P+ QB- from ultrafast experiments is in good agreement with that obtained from the millisecond screening assay, further validating the efficient, high-throughput screen for B-side transmembrane charge separation. Results from mutants that individually show progress toward optimization of P+ HB- → P+ QB- electron transfer or initial P* → P+ HB- conversion highlight unmet challenges of optimizing both processes simultaneously.« less

Effects of electrostatic screening on the conformation of single DNA molecules confined in a nanochannel

NASA Astrophysics Data System (ADS)

Zhang, Ce; Zhang, Fang; van Kan, Jeroen A.; van der Maarel, Johan R. C.

2008-06-01

Single T4-DNA molecules were confined in rectangular-shaped channels with a depth of 300 nm and a width in the range of 150-300 nm casted in a poly(dimethylsiloxane) nanofluidic chip. The extensions of the DNA molecules were measured with fluorescence microscopy as a function of the ionic strength and composition of the buffer as well as the DNA intercalation level by the YOYO-1 dye. The data were interpreted with the scaling theory for a wormlike polymer in good solvent, including the effects of confinement, charge, and self-avoidance. It was found that the elongation of the DNA molecules with decreasing ionic strength can be interpreted in terms of an increase of the persistence length. Self-avoidance effects on the extension are moderate, due to the small correlation length imposed by the channel cross-sectional diameter. Intercalation of the dye results in an increase of the DNA contour length and a partial neutralization of the DNA charge, but besides effects of electrostatic origin it has no significant effect on the bare bending rigidity. In the presence of divalent cations, the DNA molecules were observed to contract, but they do not collapse into a condensed structure. It is proposed that this contraction results from a divalent counterion mediated attractive force between the segments of the DNA molecule.

Electrostatic Interactions at the Dimer Interface Stabilize the E. coli β Sliding Clamp.

PubMed

Purohit, Anirban; England, Jennifer K; Douma, Lauren G; Tondnevis, Farzaneh; Bloom, Linda B; Levitus, Marcia

2017-08-22

Sliding clamps are ring-shaped oligomeric proteins that encircle DNA and associate with DNA polymerases for processive DNA replication. The dimeric Escherichia coli β-clamp is closed in solution but must adopt an open conformation to be assembled onto DNA by a clamp loader. To determine what factors contribute to the stability of the dimer interfaces in the closed conformation and how clamp dynamics contribute to formation of the open conformation, we identified conditions that destabilized the dimer and measured the effects of these conditions on clamp dynamics. We characterized the role of electrostatic interactions in stabilizing the β-clamp interface. Increasing salt concentration results in decreased dimer stability and faster subunit dissociation kinetics. The equilibrium dissociation constant of the dimeric clamp varies with salt concentration as predicted by simple charge-screening models, indicating that charged amino acids contribute to the remarkable stability of the interface at physiological salt concentrations. Mutation of a charged residue at the interface (Arg-103) weakens the interface significantly, whereas effects are negligible when a hydrophilic (Ser-109) or a hydrophobic (Ile-305) amino acid is mutated instead. It has been suggested that clamp opening by the clamp loader takes advantage of spontaneous opening-closing fluctuations at the clamp's interface, but our time-resolved fluorescence and fluorescence correlation experiments rule out conformational fluctuations that lead to a significant fraction of open states. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Strong quantum coherence between Fermi liquid Mahan excitons

DOE PAGES

Paul, J.; Stevens, C. E.; Liu, C.; ...

2016-04-14

In modulation doped quantum wells, the excitons are formed as a result of the interactions of the charged holes with the electrons at the Fermi edge in the conduction band, leading to the so-called “Mahan excitons.” The binding energy of Mahan excitons is expected to be greatly reduced and any quantum coherence destroyed as a result of the screening and electron-electron interactions. Surprisingly, we observe strong quantum coherence between the heavy hole and light hole excitons. Such correlations are revealed by the dominating cross-diagonal peaks in both one-quantum and two-quantum two-dimensional Fourier transform spectra. Theoretical simulations based on the opticalmore » Bloch equations where many-body effects are included phenomenologically reproduce well the experimental spectra. Furthermore, time-dependent density functional theory calculations provide insight into the underlying physics and attribute the observed strong quantum coherence to a significantly reduced screening length and collective excitations of the many-electron system.« less

The electrostatic persistence length of polymers beyond the OSF limit.

PubMed

Everaers, R; Milchev, A; Yamakov, V

2002-05-01

We use large-scale Monte Carlo simulations to test scaling theories for the electrostatic persistence length l(e) of isolated, uniformly charged polymers with Debye-Hückel intrachain interactions in the limit where the screening length kappa(-1) exceeds the intrinsic persistence length of the chains. Our simulations cover a significantly larger part of the parameter space than previous studies. We observe no significant deviations from the prediction l(e) proportional to kappa(-2) by Khokhlov and Khachaturian which is based on applying the Odijk-Skolnick-Fixman theories of electrostatic bending rigidity and electrostatically excluded volume to the stretched de Gennes-Pincus-Velasco-Brochard polyelectrolyte blob chain. A linear or sublinear dependence of the persistence length on the screening length can be ruled out. We show that previous results pointing into this direction are due to a combination of excluded-volume and finite chain length effects. The paper emphasizes the role of scaling arguments in the development of useful representations for experimental and simulation data.

Theoretical approach to the ground state of spherically confined Yukawa plasmas

NASA Astrophysics Data System (ADS)

Henning, Christian; Bonitz, Michael; Piel, Alexander; Ludwig, Patrick; Baumgartner, Henning

2007-11-01

Recently spherical 3D dust crystals (aka Yukawa balls) were discovered [1], which allow direct observation of strong correlation phenomena and the structure of which is well explained by computer simulations of charged Yukawa interacting particles within an external parabolic confinement [2]. Here we present an analytical approach to the ground state of these systems using the minimization of the system's energy. Applying the non-local mean-field approximation we show that screening has a dramatic effect on the density profile, which can be derived explicitly [3]. In addition the local density approximation allows for the inclusion of correlations, which further improves the results in the regime of large screening [4]. Comparisons with MD simulations of Yukawa balls show excellent agreement.[1] O. Arp et al. Phys. Rev. Lett. 93, 165004 (2004)[2] M. Bonitz et al., Phys. Rev. Lett. 96, 075001 (2006)[3] C. Henning et al., Phys. Rev. E 74, 056403 (2006)[4] C. Henning at al., Phys. Rev. E (2007)

Extensive characterization of peptides from Panax ginseng C. A. Meyer using mass spectrometric approach.

PubMed

Ye, Xueting; Zhao, Nan; Yu, Xi; Han, Xiaoli; Gao, Huiyuan; Zhang, Xiaozhe

2016-11-01

Panax ginseng is an important herb that has clear effects on the treatment of diverse diseases. Until now, the natural peptide constitution of this herb remains unclear. Here, we conduct an extensive characterization of Ginseng peptidome using MS-based data mining and sequencing. The screen on the charge states of precursor ions indicated that Ginseng is a peptide-rich herb in comparison of a number of commonly used herbs. The Ginseng peptides were then extracted and submitted to nano-LC-MS/MS analysis using different fragmentation modes, including CID, high-energy collisional dissociation, and electron transfer dissociation. Further database search and de novo sequencing allowed the identification of total 308 peptides, some of which might have important biological activities. This study illustrates the abundance and sequences of endogenous Ginseng peptides, thus providing the information of more candidates for the screening of active compounds for future biological research and drug discovery studies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of an inertial confinement fusion platform to study charged-particle-producing nuclear reactions relevant to nuclear astrophysics

DOE PAGES

Gatu Johnson, M.; Zylstra, A. B.; Bacher, A.; ...

2017-03-28

Here, this paper describes the development of a platform to study astrophysically relevant nuclear reactions using inertial-confinement fusion implosions on the OMEGA and National Ignition Facility laser facilities, with a particular focus on optimizing the implosions to study charged-particle- producing reactions. Primary requirements on the platform are high yield, for high statistics in the fusion product measurements, combined with low areal density, to allow the charged fusion products to escape. This is optimally achieved with direct-drive exploding pusher implosions using thin-glass-shell capsules. Mitigation strategies to eliminate a possible target sheath potential which would accelerate the emitted ions are discussed. Themore » potential impact of kinetic effects on the implosions is also considered. The platform is initially employed to study the complementary T(t,2n)α, T( 3He,np)α and 3He( 3He,2p)α reactions. Proof-of-principle results from the first experiments demonstrating the ability to accurately measure the energy and yields of charged particles are presented. Lessons learned from these experiments will be used in studies of other reactions. Ultimately, the goals are to explore thermonuclear reaction rates and fundamental nuclear physics in stellarlike plasma environments, and to push this new frontier of nuclear astrophysics into unique regimes not reachable through existing platforms, with thermal ion velocity distributions, plasma screening, and low reactant energies.« less

Magnetic Charge Organization and Screening in Thermalized Artificial Spin Ice

NASA Astrophysics Data System (ADS)

Gilbert, Ian

2014-03-01

Artificial spin ice is a material-by-design in which interacting single-domain ferromagnetic nanoislands are used to model Ising spins in frustrated spin systems. Artificial spin ice has proved a useful system in which to directly probe the physics of geometrical frustration, allowing us to better understand materials such as spin ice. Recently, several new experimental techniques have been developed that allow effective thermalization of artificial spin ice. Given the intense interest in magnetic monopole excitations in spin ice materials and artificial spin ice's success in modeling these materials, it should not come as a surprise that interesting monopole physics emerges here as well. The first experimental investigation of thermalized artificial square spin ice determined that the system's monopole-like excitations obeyed a Boltzmann distribution and also found evidence for monopole-antimonopole interactions. Further experiments have implicated these monopole excitations in the growth of ground state domains. Our recent study of artificial kagome spin ice, whose odd-coordinated vertices always possess a net magnetic charge, has revealed a theoretically-predicted magnetic charge ordering transition which has not been previously observed experimentally. We have also investigated the details of magnetic charge interactions in lattices of mixed coordination number. This work was done in collaboration with Sheng Zhang, Cristiano Nisoli, Gia-Wei Chern, Michael Erickson, Liam O'Brien, Chris Leighton, Paul Lammert, Vincent Crespi, and Peter Schiffer. This work was primarily funded by the US Department of Energy, Office of Basic Energy Sciences, Materials Science and Engineering Division, grant no. DE-SC0005313.

From Folding to Function: Design of a New Switchable Biosurfactant Protein.

PubMed

Zhao, Chun-Xia; Dwyer, Mirjana Dimitrijev; Yu, Lei; Middelberg, Anton P J

2017-03-03

A new anionic biosurfactant protein (SP16) capable of tuning foaming behaviour by pH or salt has been designed. This biosurfactant exhibits unique foaming behaviour with high sensitivity to pH. A good level of foaming was observed at pH 2 but not at pH 3. A further increase by one pH unit to pH 4 restored good foaming. At pH 5-8, SP16 again showed low foaming propensity, whereas the presence of salt (NaCl) was able to restore foaming again. Interfacial tension and circular dichroism investigations revealed the foaming control mechanism. The high negative charge (-16.6) at pH 6 and above restricted the ability of SP16 to fold into an α-helical conformation and also restricted surface activity. For pH 5 (-13.6), even though SP16 folds in bulk to give α-helical structure, the high charge inhibited adsorption at the air-water interface, resulting in a significant lag time of about 150-200 sec to achieve a decrease in interfacial tension. In contrast to its low foaming behaviour at pH 5-8, the presence of salt (NaCl) was found to effectively screen negative charge, thus leading to its folding and a decrease of interfacial tension. This new design offers a new strategy to control foaming behaviour, and elaborates a clear link between charge, structure and interfacial activity for biosurfactants. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modulation of Molecular Flux Using a Graphene Nanopore Capacitor.

PubMed

Shankla, Manish; Aksimentiev, Aleksei

2017-04-20

Modulation of ionic current flowing through nanoscale pores is one of the fundamental biological processes. Inspired by nature, nanopores in synthetic solid-state membranes are being developed to enable rapid analysis of biological macromolecules and to serve as elements of nanofludic circuits. Here, we theoretically investigate ion and water transport through a graphene-insulator-graphene membrane containing a single, electrolyte-filled nanopore. By means of all-atom molecular dynamics simulations, we show that the charge state of such a graphene nanopore capacitor can regulate both the selectivity and the magnitude of the nanopore ionic current. At a fixed transmembrane bias, the ionic current can be switched from being carried by an equal mixture of cations and anions to being carried almost exclusively by either cationic or anionic species, depending on the sign of the charge assigned to both plates of the capacitor. Assigning the plates of the capacitor opposite sign charges can either increase the nanopore current or reduce it substantially, depending on the polarity of the bias driving the transmembrane current. Facilitated by the changes of the nanopore surface charge, such ionic current modulations are found to occur despite the physical dimensions of the nanopore being an order of magnitude larger than the screening length of the electrolyte. The ionic current rectification is accompanied by a pronounced electro-osmotic effect that can transport neutral molecules such as proteins and drugs across the solid-state membrane and thereby serve as an interface between electronic and chemical signals.

Development of an inertial confinement fusion platform to study charged-particle-producing nuclear reactions relevant to nuclear astrophysics

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

Gatu Johnson, M.; Zylstra, A. B.; Bacher, A.

Here, this paper describes the development of a platform to study astrophysically relevant nuclear reactions using inertial-confinement fusion implosions on the OMEGA and National Ignition Facility laser facilities, with a particular focus on optimizing the implosions to study charged-particle- producing reactions. Primary requirements on the platform are high yield, for high statistics in the fusion product measurements, combined with low areal density, to allow the charged fusion products to escape. This is optimally achieved with direct-drive exploding pusher implosions using thin-glass-shell capsules. Mitigation strategies to eliminate a possible target sheath potential which would accelerate the emitted ions are discussed. Themore » potential impact of kinetic effects on the implosions is also considered. The platform is initially employed to study the complementary T(t,2n)α, T( 3He,np)α and 3He( 3He,2p)α reactions. Proof-of-principle results from the first experiments demonstrating the ability to accurately measure the energy and yields of charged particles are presented. Lessons learned from these experiments will be used in studies of other reactions. Ultimately, the goals are to explore thermonuclear reaction rates and fundamental nuclear physics in stellarlike plasma environments, and to push this new frontier of nuclear astrophysics into unique regimes not reachable through existing platforms, with thermal ion velocity distributions, plasma screening, and low reactant energies.« less

Potential of mean force of DNA guided assemblies past Debye-Hückel regime

NASA Astrophysics Data System (ADS)

Girard, Martin; Seo, Soyoung; Li, Yaohua; Mirkin, Chad; Olvera de La Cruz, Monica

Many of the bioinspired systems make use of biopolymers such as polypeptides or DNA. The latter is widely used in self-assembled systems, from colloidal crystals to origami construction. In these systems, salt is commonly required to screen the electrostatic repulsion between the strands. In the classical Debye-Hückel picture, salt ions are point particles and the screening distance is a decreasing monotonic function of salt concentration. This picture breaks down at moderate salt concentrations, where the behavior becomes non-monotonic. In this talk, we will show results for potential of mean force of DNA grafted colloids obtained through multiscale molecular dynamics. In this picture, the highly charged DNA causes non-trivial behavior at moderate salt concentrations (c 0 . 3 - 0 . 7 M), namely increase of repulsion for non-complementary DNA strands while repulsion decreases for complementary strands. We will show spatial cluster distribution as function of size and charge as well as implications for experimental systems.

Experimental study of heavy-ion computed tomography using a scintillation screen and an electron-multiplying charged coupled device camera for human head imaging

NASA Astrophysics Data System (ADS)

Muraishi, Hiroshi; Hara, Hidetake; Abe, Shinji; Yokose, Mamoru; Watanabe, Takara; Takeda, Tohoru; Koba, Yusuke; Fukuda, Shigekazu

2016-03-01

We have developed a heavy-ion computed tomography (IonCT) system using a scintillation screen and an electron-multiplying charged coupled device (EMCCD) camera that can measure a large object such as a human head. In this study, objective with the development of the system was to investigate the possibility of applying this system to heavy-ion treatment planning from the point of view of spatial resolution in a reconstructed image. Experiments were carried out on a rotation phantom using 12C accelerated up to 430 MeV/u by the Heavy-Ion Medical Accelerator in Chiba (HIMAC) at the National Institute of Radiological Sciences (NIRS). We demonstrated that the reconstructed image of an object with a water equivalent thickness (WET) of approximately 18 cm was successfully achieved with the spatial resolution of 1 mm, which would make this IonCT system worth applying to the heavy-ion treatment planning for head and neck cancers.

Self-assembling hydrogel scaffolds for photocatalytic hydrogen production

DOE PAGES

Weingarten, Adam S.; Kazantsev, Roman V.; Palmer, Liam C.; ...

2014-10-05

Integration into a soft material of all the molecular components necessary to generate storable fuels is an interesting target in supramolecular chemistry. The concept is inspired by the internal structure of photosynthetic organelles, such as plant chloroplasts, which colocalize molecules involved in light absorption, charge transport and catalysis to create chemical bonds using light energy. We report in this paper on the light-driven production of hydrogen inside a hydrogel scaffold built by the supramolecular self-assembly of a perylene monoimide amphiphile. The charged ribbons formed can electrostatically attract a nickel-based catalyst, and electrolyte screening promotes gelation. We found the emergent phenomenonmore » that screening by the catalyst or the electrolytes led to two-dimensional crystallization of the chromophore assemblies and enhanced the electronic coupling among the molecules. Finally, photocatalytic production of hydrogen is observed in the three-dimensional environment of the hydrogel scaffold and the material is easily placed on surfaces or in the pores of solid supports.« less

First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

DOE PAGES

Wu, Yu -Ning; Zhang, Xiaoguang; Pantelides, Sokrates T.; ...

2016-10-11

It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.

Muonic alchemy: Transmuting elements with the inclusion of negative muons

NASA Astrophysics Data System (ADS)

Moncada, Félix; Cruz, Daniel; Reyes, Andrés

2012-06-01

In this Letter we present a theoretical study of atoms in which one electron has been replaced by a negative muon. We have treated these muonic systems with the Any Particle Molecular Orbital (APMO) method. A comparison between the electronic and muonic radial distributions revealed that muons are much more localized than electrons. Therefore, the muonic cloud is screening effectively one positive charge of the nucleus. Our results have revealed that by replacing an electron in an atom by a muon there is a transmutation of the electronic properties of that atom to those of the element with atomic number Z - 1.

Swelling of biological and semiflexible polyelectrolytes.

PubMed

Dobrynin, Andrey V; Carrillo, Jan-Michael Y

2009-10-21

We have developed a theoretical model of swelling of semiflexible (biological) polyelectrolytes in salt solutions. Our approach is based on separation of length scales which allowed us to split a chain's electrostatic energy into two parts that describe local and remote electrostatic interactions along the polymer backbone. The local part takes into account interactions between charged monomers that are separated by distances along the polymer backbone shorter than the chain's persistence length. These electrostatic interactions renormalize chain persistence length. The second part includes electrostatic interactions between remote charged pairs along the polymer backbone located at distances larger than the chain persistence length. These interactions are responsible for chain swelling. In the framework of this approach we calculated effective chain persistence length and chain size as a function of the Debye screening length, chain degree of ionization, bare persistence length and chain degree of polymerization. Our crossover expression for the effective chain's persistence length is in good quantitative agreement with the experimental data on DNA. We have been able to fit experimental datasets by using two adjustable parameters: DNA ionization degree (α = 0.15-0.17) and a bare persistence length (l(p) = 40-44 nm).

Suppression of 1/f noise in near-ballistic h-BN-graphene-h-BN heterostructure field-effect transistors

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

Stolyarov, Maxim A.; Liu, Guanxiong; Balandin, Alexander A., E-mail: balandin@ee.ucr.edu

2015-07-13

We have investigated low-frequency 1/f noise in the boron nitride–graphene–boron nitride heterostructure field-effect transistors on Si/SiO{sub 2} substrates (f is a frequency). The device channel was implemented with a single layer graphene encased between two layers of hexagonal boron nitride. The transistors had the charge carrier mobility in the range from ∼30 000 to ∼36 000 cm{sup 2}/Vs at room temperature. It was established that the noise spectral density normalized to the channel area in such devices can be suppressed to ∼5 × 10{sup −9 }μm{sup 2 }Hz{sup −1}, which is a factor of ×5 – ×10 lower than that in non-encapsulated graphene devices on Si/SiO{sub 2}. The physicalmore » mechanism of noise suppression was attributed to screening of the charge carriers in the channel from traps in SiO{sub 2} gate dielectric and surface defects. The obtained results are important for the electronic and optoelectronic applications of graphene.« less

Flocculation of both anionic and cationic dyes in aqueous solutions by the amphoteric grafting flocculant carboxymethyl chitosan-graft-polyacrylamide.

PubMed

Yang, Zhen; Yang, Hu; Jiang, Ziwen; Cai, Tao; Li, Haijiang; Li, Haibo; Li, Aimin; Cheng, Rongshi

2013-06-15

In the current work, a series of amphoteric grafting chitosan-based flocculants (carboxymethyl chitosan-graft-polyacrylamide, denoted as CMC-g-PAM) was designed and prepared successfully. The flocculants were applied to eliminate various dyes from aqueous solutions. Among different graft copolymers, CMC-g-PAM11 with a PAM grafting ratio of 74% demonstrated the most efficient performance for removal of both the anionic dye (Methyl Orange, MO) and the cationic dye (Basic Bright Yellow, 7GL) under the corresponding favored conditions (80 mg/L of the flocculant at pH 4.0, and 160 mg/L at pH 11.0). In comparison with its precursors, chitosan and carboxymethyl chitosan, CMC-g-PAM11 showed higher removal efficiencies and wider flocculation windows. More importantly, the graft copolymer produced notably more compacted flocs based on image analysis in combination with fractal theory, which was of great significance in practical water treatment. Furthermore, the flocculation mechanism was discussed in detail. The grafted polyacrylamide chains were found to contribute much to the improved bridging and sweeping flocculation effects, but reduced charge neutralization flocculation for the effect of charge screening. Copyright © 2013 Elsevier B.V. All rights reserved.

The effect of the bottom electrode on ferroelectric tunnel junctions based on CMOS-compatible HfO2.

PubMed

Goh, Youngin; Jeon, Sanghun

2018-08-17

Ferroelectric tunnel junctions (FTJs) have attracted research interest as promising candidates for non-destructive readout non-volatile memories. Unlike conventional perovskite FTJs, hafnia FTJs offer many advantages in terms of scalability and CMOS compatibility. However, so far, hafnia FTJs have shown poor endurance and relatively low resistance ratios and these have remained issues for real device applications. In our study, we fabricated HfZrO(HZO)-based FTJs with various electrodes (TiN, Si, SiGe, Ge) and improved the memory performance of HZO-based FTJs by using the asymmetry of the charge screening lengths of the electrodes. For the HZO-based FTJ with a Ge substrate, the effective barrier afforded by this FTJ can be electrically modulated because of the space charge-limited region formed at the ferroelectric/semiconductor interface. The optimized HZO-based FTJ with a Ge bottom electrode presents excellent ferroelectricity with a high remnant polarization of 18 μC cm -2 , high tunneling electroresistance value of 30, good retention at 85 °C and high endurance of 10 7 . The results demonstrate the great potential of HfO 2 -based FTJs in non-destructive readout non-volatile memories.

Excessive Counterion Condensation on Immobilized ssDNA in Solutions of High Ionic Strength

PubMed Central

Rant, Ulrich; Arinaga, Kenji; Fujiwara, Tsuyoshi; Fujita, Shozo; Tornow, Marc; Yokoyama, Naoki; Abstreiter, Gerhard

2003-01-01

We present experiments on the bias-induced release of immobilized, single-stranded (ss) 24-mer oligonucleotides from Au-surfaces into electrolyte solutions of varying ionic strength. Desorption is evidenced by fluorescence measurements of dye-labeled ssDNA. Electrostatic interactions between adsorbed ssDNA and the Au-surface are investigated with respect to 1), a variation of the bias potential applied to the Au-electrode; and 2), the screening effect of the electrolyte solution. For the latter, the concentration of monovalent salt in solution is varied from 3 to 1600 mM. We find that the strength of electric interaction is predominantly determined by the effective charge of the ssDNA itself and that the release of DNA mainly occurs before the electrochemical double layer has been established at the electrolyte/Au interface. In agreement with Manning's condensation theory, the measured desorption efficiency (ηrel) stays constant over a wide range of salt concentrations; however, as the Debye length is reduced below a value comparable to the axial charge spacing of the DNA, ηrel decreases substantially. We assign this effect to excessive counterion condensation on the DNA in solutions of high ionic strength. In addition, the relative translational diffusion coefficient of ssDNA in solution is evaluated for different salt concentrations. PMID:14645075

Excessive counterion condensation on immobilized ssDNA in solutions of high ionic strength.

PubMed

Rant, Ulrich; Arinaga, Kenji; Fujiwara, Tsuyoshi; Fujita, Shozo; Tornow, Marc; Yokoyama, Naoki; Abstreiter, Gerhard

2003-12-01

We present experiments on the bias-induced release of immobilized, single-stranded (ss) 24-mer oligonucleotides from Au-surfaces into electrolyte solutions of varying ionic strength. Desorption is evidenced by fluorescence measurements of dye-labeled ssDNA. Electrostatic interactions between adsorbed ssDNA and the Au-surface are investigated with respect to 1), a variation of the bias potential applied to the Au-electrode; and 2), the screening effect of the electrolyte solution. For the latter, the concentration of monovalent salt in solution is varied from 3 to 1600 mM. We find that the strength of electric interaction is predominantly determined by the effective charge of the ssDNA itself and that the release of DNA mainly occurs before the electrochemical double layer has been established at the electrolyte/Au interface. In agreement with Manning's condensation theory, the measured desorption efficiency (etarel) stays constant over a wide range of salt concentrations; however, as the Debye length is reduced below a value comparable to the axial charge spacing of the DNA, etarel decreases substantially. We assign this effect to excessive counterion condensation on the DNA in solutions of high ionic strength. In addition, the relative translational diffusion coefficient of ssDNA in solution is evaluated for different salt concentrations.

The Trojan Horse Method in nuclear astrophysics

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

Spitaleri, C., E-mail: spitaleri@lns.infn.it; Mukhamedzhanov, A. M.; Blokhintsev, L. D.

2011-12-15

The study of energy production and nucleosynthesis in stars requires an increasingly precise knowledge of the nuclear reaction rates at the energies of interest. To overcome the experimental difficulties arising from the small cross sections at those energies and from the presence of the electron screening, the Trojan Horse Method has been introduced. The method provides a valid alternative path to measure unscreened low-energy cross sections of reactions between charged particles, and to retrieve information on the electron screening potential when ultra-low energy direct measurements are available.

Evaluation of the quality of semi-insulating CdTe for radiation detectors by measurement of lux-ampere characteristics

NASA Astrophysics Data System (ADS)

Franc, J.; Kubát, J.; Grill, R.; Dědič, V.; Hlídek, P.; Moravec, P.; Belas, E.

2011-05-01

Accumulation of space charge on deep levels represents one of the major problems in fabrication of semi-insulating CdTe and CdZnTe X-ray and gamma-ray detectors, because it influences the applied electric field and can even result in a complete breakdown of the field in part of the sample (polarization and dead layer formation). The goal of the study was to evaluate possibilities of localization of areas of potential space charge accumulation in as grown crystals by steady state measurement of lux-ampere characteristics. All measurements were done at room temperature using He-Ne laser. Voltage was applied parallel to the direction of light propagation in the range 10-100 V. It was observed that all lux-ampere characteristics are sub-linear. Screening effects caused by space charge accumulated on deep levels explain these results. Crystals prepared by Vertical gradient freeze method in our laboratory are compared to a commercially available detector-grade sample prepared by Travelling heater method. Comparison of crystals grown from precursors of different starting purity shows an increase of the slope of lux-ampere characteristics with a decrease of impurity content. A correlation between the slope of lux-ampere characteristics and the mobility-lifetime product of electrons was observed, too.

Sulfadiazine-selective determination in aquaculture environment: selective potentiometric transduction by neutral or charged ionophores.

PubMed

Almeida, S A A; Heitor, A M; Montenegro, M C B S M; Sales, M G F

2011-09-15

Solid-contact sensors for the selective screening of sulfadiazine (SDZ) in aquaculture waters are reported. Sensor surfaces were made from PVC membranes doped with tetraphenylporphyrin-manganese(III) chloride, α-cyclodextrin, β-cyclodextrin, or γ-cyclodextrin ionophores that were dispersed in plasticizer. Some membranes also presented a positive or a negatively charged additive. Phorphyrin-based sensors relied on a charged carrier mechanism. They exhibited a near-Nernstian response with slopes of 52 mV decade(-1) and detection limits of 3.91×10(-5) mol L(-1). The addition of cationic lipophilic compounds to the membrane originated Nernstian behaviours, with slopes ranging 59.7-62.0 mV decade(-1) and wider linear ranges. Cyclodextrin-based sensors acted as neutral carriers. In general, sensors with positively charged additives showed an improved potentiometric performance when compared to those without additive. Some SDZ selective membranes displayed higher slopes and extended linear concentration ranges with an increasing amount of additive (always <100% ionophore). The sensors were independent from the pH of test solutions within 2-7. The sensors displayed fast response, always <15s. In general, a good discriminating ability was found in real sample environment. The sensors were successfully applied to the fast screening of SDZ in real waters samples from aquaculture fish farms. The method offered the advantages of simplicity, accuracy, and automation feasibility. The sensing membrane may contribute to the development of small devices allowing in locus measurements of sulfadiazine or parent-drugs. Copyright © 2011 Elsevier B.V. All rights reserved.

Harvesting water wave energy by asymmetric screening of electrostatic charges on a nanostructured hydrophobic thin-film surface.

PubMed

Zhu, Guang; Su, Yuanjie; Bai, Peng; Chen, Jun; Jing, Qingshen; Yang, Weiqing; Wang, Zhong Lin

2014-06-24

Energy harvesting from ambient water motions is a desirable but underexplored solution to on-site energy demand for self-powered electronics. Here we report a liquid-solid electrification-enabled generator based on a fluorinated ethylene propylene thin film, below which an array of electrodes are fabricated. The surface of the thin film is charged first due to the water-solid contact electrification. Aligned nanowires created on the thin film make it hydrophobic and also increase the surface area. Then the asymmetric screening to the surface charges by the waving water during emerging and submerging processes causes the free electrons on the electrodes to flow through an external load, resulting in power generation. The generator produces sufficient output power for driving an array of small electronics during direct interaction with water bodies, including surface waves and falling drops. Polymer-nanowire-based surface modification increases the contact area at the liquid-solid interface, leading to enhanced surface charging density and thus electric output at an efficiency of 7.7%. Our planar-structured generator features an all-in-one design without separate and movable components for capturing and transmitting mechanical energy. It has extremely lightweight and small volume, making it a portable, flexible, and convenient power solution that can be applied on the ocean/river surface, at coastal/offshore areas, and even in rainy places. Considering the demonstrated scalability, it can also be possibly used in large-scale energy generation if layers of planar sheets are connected into a network.

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2017-09-01

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas have been investigated by employing the exterior complex scaling method. The interactions between charged particles in the plasmas have been represented by Debye-Hückel potentials. The 1 s -1 s elastic collision strengths below the n =2 excitation threshold of He+ dominated by resonance structures are calculated for different screening lengths. As the screening strength increases, the resonance peaks studied [2(1,0) 2 +1Se,3Po,1De , and 2(0,1) 2 +1Po] exhibit blueshifts and then redshifts with a further increase of the screening strength, which results in dramatic changes of the collision strengths. It is found that these dynamic variation features of the resonances are related to the changes of energy levels of He+ in the screened potential and geometric configurations of resonances. Triple-differential-ionization cross sections in coplanar geometries at 6-Ry incident electron energy are also reported, significant changes are observed with varying screening length.

Focus Article: Oscillatory and long-range monotonic exponential decays of electrostatic interactions in ionic liquids and other electrolytes: The significance of dielectric permittivity and renormalized charges

NASA Astrophysics Data System (ADS)

Kjellander, Roland

2018-05-01

A unified treatment of oscillatory and monotonic exponential decays of interactions in electrolytes is displayed, which highlights the role of dielectric response of the fluid in terms of renormalized (effective) dielectric permittivity and charges. An exact, but physically transparent statistical mechanical formalism is thereby used, which is presented in a systematic, pedagogical manner. Both the oscillatory and monotonic behaviors are given by an equation for the decay length of screened electrostatic interactions that is very similar to the classical expression for the Debye length. The renormalized dielectric permittivities, which have similar roles for electrolytes as the dielectric constant has for pure polar fluids, consist in general of several entities with different physical meanings. They are connected to dielectric response of the fluid on the same length scale as the decay length of the screened interactions. Only in cases where the decay length is very long, these permittivities correspond approximately to a dielectric response in the long-wavelength limit, like the dielectric constant for polar fluids. Experimentally observed long-range exponentially decaying surface forces are analyzed as well as the oscillatory forces observed for short to intermediate surface separations. Both occur in some ionic liquids and in concentrated as well as very dilute electrolyte solutions. The coexisting modes of decay are in general determined by the bulk properties of the fluid and not by the solvation of the surfaces; in the present cases, they are given by the behavior of the screened Coulomb interaction of the bulk fluid. The surface-fluid interactions influence the amplitudes and signs or phases of the different modes of the decay, but not their decay lengths and wavelengths. The similarities between some ionic liquids and very dilute electrolyte solutions as regards both the long-range monotonic and the oscillatory decays are analyzed.

Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins.

PubMed

Bardhan, Jaydeep P

2011-09-14

We study the energetics of burying charges, ion pairs, and ionizable groups in a simple protein model using nonlocal continuum electrostatics. Our primary finding is that the nonlocal response leads to markedly reduced solvent screening, comparable to the use of application-specific protein dielectric constants. Employing the same parameters as used in other nonlocal studies, we find that for a sphere of radius 13.4 Å containing a single +1e charge, the nonlocal solvation free energy varies less than 18 kcal/mol as the charge moves from the surface to the center, whereas the difference in the local Poisson model is ∼35 kcal/mol. Because an ion pair (salt bridge) generates a comparatively more rapidly varying Coulomb potential, energetics for salt bridges are even more significantly reduced in the nonlocal model. By varying the central parameter in nonlocal theory, which is an effective length scale associated with correlations between solvent molecules, nonlocal-model energetics can be varied from the standard local results to essentially zero; however, the existence of the reduction in charge-burial penalties is quite robust to variations in the protein dielectric constant and the correlation length. Finally, as a simple exploratory test of the implications of nonlocal response, we calculate glutamate pK(a) shifts and find that using standard protein parameters (ε(protein) = 2-4), nonlocal results match local-model predictions with much higher dielectric constants. Nonlocality may, therefore, be one factor in resolving discrepancies between measured protein dielectric constants and the model parameters often used to match titration experiments. Nonlocal models may hold significant promise to deepen our understanding of macromolecular electrostatics without substantially increasing computational complexity. © 2011 American Institute of Physics

Screening mechanisms at polar oxide heterointerfaces

DOE PAGES

Hong, Seungbum; Nakhmanson, Serge M.; Fong, Dillon D.

2016-06-16

The interfaces of polar oxide heterostructures can display electronic properties unique from the oxides they border, as they require screening from either internal or external sources of charge. The screening mechanism depends on a variety of factors, including the band structure at the interface, the presence of point defects or adsorbates, whether or not the oxide is ferroelectric, and whether or not an external field is applied. In this review, we discuss both theoretical and experimental aspects of different screening mechanisms, giving special emphasis to ways in which the mechanism can be altered to provide novel or tunable functionalities. Wemore » begin with a theoretical introduction to the problem and highlight recent progress in understanding the impact of point defects on polar interfaces. Different case studies are then discussed, for both the high thickness regime, where interfaces must be screened and each interface can be considered separately, and the low thickness regime, where the degree and nature of screening can be manipulated and the interfaces are close enough to interact. As a result, we end with a brief outlook toward new developments in this rapidly progressing field.« less

Extrapolation Factors for Derivation of Acute Aquatic Life Screening Values: Acetylcholinesterase Inhibitors

EPA Science Inventory

USEPA’s Office of Water (OW) and Office of Pesticide Programs (OPP) are both charged with assessing risks of chemicals to aquatic species. The offices have developed scientifically defensible methods to assess chemicals under the Clean Water Act (CWA) and the Federal Insecticide...

November 6, 2017, Virtual Meeting on the Charge Questions for the Federal Insecticide, Fungicide, and Rodenticide Act Scientific Advisory Panel (FIFRA SAP) Meeting on Endocrine Disruption

EPA Pesticide Factsheets

This virtual FIFRA SAP meeting will be discus questions on Continuing Development of Alternative High-Throughput Screens to Determine Endocrine Disruption, focusing on Androgen Receptor, Steroidogenesis, and Thyroid Pathways

Optical studies of the charge localization and delocalization in conducting polymers

NASA Astrophysics Data System (ADS)

Kim, Youngmin

A systematic charge transport study on the thermochromism of polyaniline (PAN) doped with a plasticizing dopant, and on a field effect device using conducting poly (3,4-ethylenedioxythiophene) (PEDOT) as its active material, was made at optical (20--45,000 cm-1) frequencies to probe the charge localization and delocalization phenomena and the insulator to metal transition (IMT) in the inhomogeneous conducting polymer system. Temperature dependent reflectance [20--8000 cm -1 (2.5 meV--1eV)] of the PAN sample, together with absorbance and do transport study done by Dr. Pron at the Laboratoire de Physique des Metaux Synthetiques in Grenoble, France, shows spectral weight loss in the infrared region but the reflectance in the very low frequency (below 100 cm-1) remains unaffected. There are two localization transitions. The origin of the 200 K localization transition that affect >˜15% of the electrons is the glass transition emanating from the dopants. The transition principally affects the IR response in the range of 200--8000 cm -1. The low temperature (<75K) localization transition affects the few electrons that provide the high conductivity. It is suggested that these electrons are localized by disorder at the lowest temperature and become delocalized through phonon induced delocalization as the temperature increases to 75K. It is noted that this temperature is typical of a Debye temperature in many organic materials. The thermocromism is attributed to the weak localization to strong localization transition through the glass transition temperature. Below the glass transition temperature (Tg), the lattice is "frozen" in configuration that reduces the charge delocalization and lead to cause increase of strongly localized polarons. Time variation of source-drain current, real-time IR reflectance [20--8000 cm-1 (2.5 meV--1eV)] modulation, and real-time UV/VIS/NIR absorbance [380--2400 nm (0.5--3.3 eV)] modulation were measured to investigate the field induced charge localization of PEDOT field effect device. Layer by layer thin film analysis showed strong localization of free carriers. The temperature dependence of the do conductivity changes with application of the gate voltage demonstrating that the electric field effect has changed bulk charge transport in the active channel despite the expected screening due to mobile charge carriers. Mid IR (500--8000 cm-1) reflectance showed little change in the vibrational modes, which distinguish this phenomenon from the doping-dedoping induced electrochemical MIT. UV/Vis/NIR absorbance modulation clearly showed that the increase of the strong localization of charges with the pi-pi* bandgap transition unchanged. It is proposed that conducting polymer is near the metal to insulator transition and that the applied gate voltage leads to this transition through field induced ion motion.

Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions

NASA Astrophysics Data System (ADS)

Qi, Y. Y.; Ning, L. N.; Wang, J. G.; Qu, Y. Z.

2013-12-01

Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ɛ /I2p (I2p is the ionization energy of 2p state and ɛ is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δnlc, corresponding to the special plasma condition when the bound state |nl⟩ just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δnlc, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.

Modeling of environmentally induced transients within satellites

NASA Technical Reports Server (NTRS)

Stevens, N. John; Barbay, Gordon J.; Jones, Michael R.; Viswanathan, R.

1987-01-01

A technique is described that allows an estimation of possible spacecraft charging hazards. This technique, called SCREENS (spacecraft response to environments of space), utilizes the NASA charging analyzer program (NASCAP) to estimate the electrical stress locations and the charge stored in the dielectric coatings due to spacecraft encounter with a geomagnetic substorm environment. This information can then be used to determine the response of the spacecraft electrical system to a surface discharge by means of lumped element models. The coupling into the electronics is assumed to be due to magnetic linkage from the transient currents flowing as a result of the discharge transient. The behavior of a spinning spacecraft encountering a severe substorm is predicted using this technique. It is found that systems are potentially vulnerable to upset if transient signals enter through the ground lines.

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

Stevens, Mark J.; Saleh, Omar A.

We calculated the force-extension curves for a flexible polyelectrolyte chain with varying charge separations by performing Monte Carlo simulations of a 5000 bead chain using a screened Coulomb interaction. At all charge separations, the force-extension curves exhibit a Pincus-like scaling regime at intermediate forces and a logarithmic regime at large forces. As the charge separation increases, the Pincus regime shifts to a larger range of forces and the logarithmic regime starts are larger forces. We also found that force-extension curve for the corresponding neutral chain has a logarithmic regime. Decreasing the diameter of bead in the neutral chain simulations removedmore » the logarithmic regime, and the force-extension curve tends to the freely jointed chain limit. In conclusion, this result shows that only excluded volume is required for the high force logarithmic regime to occur.« less

Electrostatic attraction between overall neutral surfaces.

PubMed

Adar, Ram M; Andelman, David; Diamant, Haim

2016-08-01

Two overall neutral surfaces with positively and negatively charged domains ("patches") have been shown in recent experiments to exhibit long-range attraction when immersed in an ionic solution. Motivated by the experiments, we calculate analytically the osmotic pressure between such surfaces within the Poisson-Boltzmann framework, using a variational principle for the surface-averaged free energy. The electrostatic potential, calculated beyond the linear Debye-Hückel theory, yields an overall attraction at large intersurface separations, over a wide range of the system's controlled length scales. In particular, the attraction is stronger and occurs at smaller separations for surface patches of larger size and charge density. In this large patch limit, we find that the attraction-repulsion crossover separation is inversely proportional to the square of the patch-charge density and to the Debye screening length.

Long-time self-diffusion of charged spherical colloidal particles in parallel planar layers.

PubMed

Contreras-Aburto, Claudio; Báez, César A; Méndez-Alcaraz, José M; Castañeda-Priego, Ramón

2014-06-28

The long-time self-diffusion coefficient, D(L), of charged spherical colloidal particles in parallel planar layers is studied by means of Brownian dynamics computer simulations and mode-coupling theory. All particles (regardless which layer they are located on) interact with each other via the screened Coulomb potential and there is no particle transfer between layers. As a result of the geometrical constraint on particle positions, the simulation results show that D(L) is strongly controlled by the separation between layers. On the basis of the so-called contraction of the description formalism [C. Contreras-Aburto, J. M. Méndez-Alcaraz, and R. Castañeda-Priego, J. Chem. Phys. 132, 174111 (2010)], the effective potential between particles in a layer (the so-called observed layer) is obtained from integrating out the degrees of freedom of particles in the remaining layers. We have shown in a previous work that the effective potential performs well in describing the static structure of the observed layer (loc. cit.). In this work, we find that the D(L) values determined from the simulations of the observed layer, where the particles interact via the effective potential, do not agree with the exact values of D(L). Our findings confirm that even when an effective potential can perform well in describing the static properties, there is no guarantee that it will correctly describe the dynamic properties of colloidal systems.

Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

DOE PAGES

Cao, Ye; Kalinin, Sergei V.

2016-12-15

Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr 0.2Ti 0.8)O 3 ultrathin film consisting of (001) oriented single tetragonal domain ( Pz) asmore » a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Finally, our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations.« less

Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

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

Cao, Ye; Kalinin, Sergei V.

Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr 0.2Ti 0.8)O 3 ultrathin film consisting of (001) oriented single tetragonal domain ( Pz) asmore » a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Finally, our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations.« less

Effect of Trimethylamine N-Oxide on Interfacial Electrostatics at Phospholipid Monolayer-Water Interfaces and Its Relevance to Cardiovascular Disease.

PubMed

Mondal, Jahur A

2016-05-05

Trimethylamine N-oxide (TMAO), a metabolite of choline containing dietary nutrients which are abundant in red meat, egg, and other animal foods, increases the risk of cardiovascular disease (e.g., atherosclerosis) by boosted accumulation of fatty deposits on artery wall. Hence, for the molecular level elucidation of the pathogenesis of atherosclerosis, it is important to understand the effect of TMAO at the endothelial cell membrane-blood interface (artery wall). Heterodyne-detected vibrational sum frequency generation (HD-VSFG) study of a zwitterionic phosphatidylcholine (PC) lipid monolayer-water interface (mimic of endothelial membrane-blood interface) shows that the interfacial water becomes increasingly H-up oriented in the presence of TMAO in the aqueous phase, revealing a dramatic change in the interfacial electrostatics. Examinations of charged lipid interfaces show that TMAO screens anionic phosphate less effectively than cationic choline, which confirms that TMAO increases the relative influence of the anionic phosphate by preferential screening of the cationic choline at the zwitterionic PC lipid interface where the phosphate and choline groups are simultaneously present. Together, it is conceivable that at an elevated TMAO level in serum would modify the electrostatics at the endothelial cell membrane-blood interface (artery wall), which may affect the influx/efflux of fatty deposits on artery wall, setting the stage for atherosclerosis.

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Filatov, Michael; Zou, Wenli; Cremer, Dieter

2013-07-01

A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

Enhanced electron yield from laser-driven wakefield acceleration in high-Z gas jets.

PubMed

Mirzaie, Mohammad; Hafz, Nasr A M; Li, Song; Liu, Feng; He, Fei; Cheng, Ya; Zhang, Jie

2015-10-01

An investigation of the electron beam yield (charge) form helium, nitrogen, and neon gas jet plasmas in a typical laser-plasma wakefield acceleration experiment is carried out. The charge measurement is made by imaging the electron beam intensity profile on a fluorescent screen into a charge coupled device which was cross-calibrated with an integrated current transformer. The dependence of electron beam charge on the laser and plasma conditions for the aforementioned gases are studied. We found that laser-driven wakefield acceleration in low Z-gas jet targets usually generates high-quality and well-collimated electron beams with modest yields at the level of 10-100 pC. On the other hand, filamentary electron beams which are observed from high-Z gases at higher densities reached much higher yields. Evidences for cluster formation were clearly observed in the nitrogen gas jet target, where we received the highest electron beam charge of ∼1.7 nC. Those intense electron beams will be beneficial for the applications on the generation of bright X-rays, gamma rays radiations, and energetic positrons via the bremsstrahlung or inverse-scattering processes.

Electron kinetics at the plasma interface

NASA Astrophysics Data System (ADS)

Bronold, Franz Xaver; Fehske, Holger; Pamperin, Mathias; Thiessen, Elena

2018-05-01

The most fundamental response of an ionized gas to a macroscopic object is the formation of the plasma sheath. It is an electron depleted space charge region, adjacent to the object, which screens the object's negative charge arising from the accumulation of electrons from the plasma. The plasma sheath is thus the positively charged part of an electric double layer whose negatively charged part is inside the wall. In the course of the Transregional Collaborative Research Center SFB/TRR24 we investigated, from a microscopic point of view, the elementary charge transfer processes responsible for the electric double layer at a floating plasma-wall interface and made first steps towards a description of the negative part of the layer inside the wall. Below we review our work in a colloquial manner, describe possible extensions, and identify key issues which need to be resolved to make further progress in the understanding of the electron kinetics across plasma-wall interfaces. Contribution to the Topical Issue "Fundamentals of Complex Plasmas", edited by Jürgen Meichsner, Michael Bonitz, Holger Fehske, Alexander Piel.

Modification of infant hypothyroidism and phenylketonuria screening program using electronic tools.

PubMed

Taheri, Behjat; Haddadpoor, Asefeh; Mirkhalafzadeh, Mahmood; Mazroei, Fariba; Aghdak, Pezhman; Nasri, Mehran; Bahrami, Gholamreza

2017-01-01

Congenital hypothyroidism and phenylketonuria (PKU) are the most common cause for preventable mental retardation in infants worldwide. Timely diagnosis and treatment of these disorders can have lasting effects on the mental development of newborns. However, there are several problems at different stages of screening programs that along with imposing heavy costs can reduce the precision of the screening, increasing the chance of undiagnosed cases which in turn can have damaging consequences for the society. Therefore, given these problems and the importance of information systems in facilitating the management and improving the quality of health care the aim of this study was to improve the screening process of hypothyroidism and PKU in infants with the help of electronic resources. The current study is a qualitative, action research designed to improve the quality of screening, services, performance, implementation effectiveness, and management of hypothyroidism and PKU screening program in Isfahan province. To this end, web-based software was designed. Programming was carried out using Delphi.net software and used SQL Server 2008 for database management. Given the weaknesses, problems, and limitations of hypothyroidism and PKU screening program, and the importance of these diseases in a national scale, this study resulted in design of hypothyroidism and PKU screening software for infants in Isfahan province. The inputs and outputs of the software were designed in three levels including Health Care Centers in charge of the screening program, provincial reference lab, and health and treatment network of Isfahan province. Immediate registration of sample data at the time and location of sampling, providing the provincial reference Laboratory and Health Centers of different eparchies with the ability to instantly observe, monitor, and follow-up on the samples at any moment, online verification of samples by reference lab, creating a daily schedule for reference lab, and receiving of the results from analysis equipment; and entering the results into the database without the need for user input are among the features of this software. The implementation of hypothyroidism screening software led to an increase in the quality and efficiency of the screening program; minimized the risk of human error in the process and solved many of the previous limitations of the screening program which were the main goals for implementation of this software. The implementation of this software also resulted in improvement in precision and quality of services provided for these two diseases and better accuracy and precision for data inputs by providing the possibility of entering the sample data at the place and time of sampling which then resulted in the possibility of management based on precise data and also helped develop a comprehensive database and improved the satisfaction of service recipients.

The electrostatic interaction between interfacial colloidal particles

NASA Astrophysics Data System (ADS)

Hurd, A. J.

1985-11-01

The electrostatic interaction between charged, colloidal particles trapped at an air-water interface is considered using linearised Poisson-Boltzmann results for point particles. In addition to the expected screened-Coulomb contribution, which decays exponentially, an algebraic dipole-dipole interaction occurs that may account for long-range interactions in interfacial colloidal systems.

Antineutrino Charged-Current Reactions on Hydrocarbon with Low Momentum Transfer

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

Gran, R.; Betancourt, M.; Elkins, M.

We report on multi-nucleon effects in low momentum transfer (more » $< 0.8$ GeV/c) anti-neutrino interactions on scintillator. These data are from the 2010-11 anti-neutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well-described when a screening effect at low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasi-elastic, $$\\Delta$$ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this anti-neutrino sample. We present the results as a double-differential cross section to accelerate investigation of alternate models for anti-neutrino scattering off nuclei.« less

Anti-Neutrino Charged-Current Reactions on Scintillator with Low Momentum Transfer

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

Gran, R.; et al.

2018-03-25

We report on multi-nucleon effects in low momentum transfer (more » $< 0.8$ GeV/c) anti-neutrino interactions on scintillator. These data are from the 2010-11 anti-neutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well-described when a screening effect at low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasi-elastic, $$\\Delta$$ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this anti-neutrino sample. We present the results as a double-differential cross section to accelerate investigation of alternate models for anti-neutrino scattering off nuclei.« less

Anti-Neutrino Charged-Current Reactions on Scintillator with Low Momentum Transfer

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

Gran, R.; et al.

2018-06-01

We report on multi-nucleon effects in low momentum transfer (more » $< 0.8$ GeV/c) anti-neutrino interactions on scintillator. These data are from the 2010-11 anti-neutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well-described when a screening effect at low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasi-elastic, $$\\Delta$$ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this anti-neutrino sample. We present the results as a double-differential cross section to accelerate investigation of alternate models for anti-neutrino scattering off nuclei.« less

Antineutrino Charged-Current Reactions on Hydrocarbon with Low Momentum Transfer

DOE PAGES

Gran, R.; Betancourt, M.; Elkins, M.; ...

2018-06-01

We report on multi-nucleon effects in low momentum transfer (more » $< 0.8$ GeV/c) anti-neutrino interactions on scintillator. These data are from the 2010-11 anti-neutrino phase of the MINERvA experiment at Fermilab. The hadronic energy spectrum of this inclusive sample is well-described when a screening effect at low energy transfer and a two-nucleon knockout process are added to a relativistic Fermi gas model of quasi-elastic, $$\\Delta$$ resonance, and higher resonance processes. In this analysis, model elements introduced to describe previously published neutrino results have quantitatively similar benefits for this anti-neutrino sample. We present the results as a double-differential cross section to accelerate investigation of alternate models for anti-neutrino scattering off nuclei.« less

Design and Development of an Electrostatic Screen Battery for Emission Control (ESBEC)

PubMed Central

Han, Taewon; Mainelis, Gediminas

2017-01-01

Current diesel particulate filters (DPFs) can effectively capture the exhaust particles, but they add to engine backpressure and accumulate particles during their operation, which results in the need to regenerate the DPFs by burning off the collected particles periodically. This regeneration results in aerosol emissions, especially in the 10–30 nanometer size range and contributes to ultrafine particle pollution. In this research, we designed and developed a prototype of a novel diesel exhaust control device: the Electrostatic Screen Battery for Emissions Control (ESBEC). The device features high particle collection efficiency without adding to the exhaust backpressure and without the need for thermal regeneration of the collected particles. The ESBEC consists of a series of metal mesh screens coated with a superhydrophobic substance and an integrated carbon fiber ionizer to charge the incoming particles. Multiple pairs of screens (e.g., 5 pairs) are arranged in a battery, in which one screen of each pair is supplied with high voltage, and the other is grounded, producing electrostatic field produced across the screens. The application of a superhydrophobic coating onto the screens allows easy removal of the collected particles using liquid without the need for thermal regeneration. The current prototypes of the device were tested with fluorescent polystyrene latex (PSL) particles of 0.2 and 1.2 μm in size and at 25 and 105 L/min sampling flow rates. The average collection efficiency was ~87% for 0.2 μm and ~95% for 1.2 μm PSL particles. In addition, the ESBEC was tested with actual diesel exhaust particles; here its performance was verified by visually inspecting deposition of particles on an after-filter with the device ON and OFF. In the next stages of this work, the ESBEC will be challenged with diesel exhaust at different mass concentrations and for different collection time periods. PMID:28983124

Design and Development of an Electrostatic Screen Battery for Emission Control (ESBEC).

PubMed

Han, Taewon; Mainelis, Gediminas

2017-05-01

Current diesel particulate filters (DPFs) can effectively capture the exhaust particles, but they add to engine backpressure and accumulate particles during their operation, which results in the need to regenerate the DPFs by burning off the collected particles periodically. This regeneration results in aerosol emissions, especially in the 10-30 nanometer size range and contributes to ultrafine particle pollution. In this research, we designed and developed a prototype of a novel diesel exhaust control device: the Electrostatic Screen Battery for Emissions Control (ESBEC). The device features high particle collection efficiency without adding to the exhaust backpressure and without the need for thermal regeneration of the collected particles. The ESBEC consists of a series of metal mesh screens coated with a superhydrophobic substance and an integrated carbon fiber ionizer to charge the incoming particles. Multiple pairs of screens (e.g., 5 pairs) are arranged in a battery, in which one screen of each pair is supplied with high voltage, and the other is grounded, producing electrostatic field produced across the screens. The application of a superhydrophobic coating onto the screens allows easy removal of the collected particles using liquid without the need for thermal regeneration. The current prototypes of the device were tested with fluorescent polystyrene latex (PSL) particles of 0.2 and 1.2 μm in size and at 25 and 105 L/min sampling flow rates. The average collection efficiency was ~87% for 0.2 μm and ~95% for 1.2 μm PSL particles. In addition, the ESBEC was tested with actual diesel exhaust particles; here its performance was verified by visually inspecting deposition of particles on an after-filter with the device ON and OFF. In the next stages of this work, the ESBEC will be challenged with diesel exhaust at different mass concentrations and for different collection time periods.

[Breast cancer diagnosis among women aged 75 and over: study on information delivered by organized breast cancer screening agencies to women reaching the limit age].

PubMed

Ecomard, Louis-Marie; Malingret, Nathalie; Asad-Syed, Maryam; Dilhuydy, Marie-Hélène; Madranges, Nicolas; Payet, Catherine; Debled, Marc

2013-01-01

Breast cancer among older women is a major and increasing public health issue. No clear recommendation has been established in France after 74 years, the age limit for state-organised screening program. A survey was performed among all regional agencies in charge of the breast screening to analyse which information is delivered to women reaching the age of 75 years. A postal survey sent to 91 French organised cancer screening agencies. Among the 89 agencies that answered, only 22 deliver a systematic written information. Twelve suggest that mammographic screening should be continued, and five mention clinical examination. Twenty agencies dispatch the screening to general practitioners or gynaecologists. Two information letters insist on the ongoing risk of breast cancer. Most of the written information is given with the last mammography report. No impact study has ever been performed. In our study, only 25% of the screening agencies give systematic information to women. The modalities and the substance of this information are heterogeneous. A better information seems to be a key-point for earlier clinical breast cancer diagnosis among older women, for whom there is little direct evidence of the benefit of systematic mammographic screening.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices.

PubMed

Barker, John R; Martinez, Antonio

2018-04-04

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices

NASA Astrophysics Data System (ADS)

Barker, John R.; Martinez, Antonio

2018-04-01

Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy relative to un-gated nanowires.

Inward electrostatic precipitation of interplanetary particles

NASA Technical Reports Server (NTRS)

Rulison, Aaron J.; Flagan, Richard C.; Ahrens, Thomas J.

1993-01-01

An inward precipitator collects particles initially dispersed in a gas throughout either a cylindrical or spherical chamber onto a small central planchet. The instrument is effective for particle diameters greater than about 1 micron. One use is the collection of interplanetary dust particles (IDPs) which are stopped in a noble gas (xenon) by drag and ablation after perforating the wall of a thin-walled spacecraft-mounted chamber. First, the particles are positively charged for several seconds by the corona production of positive xenon ions from inward facing needles placed on the chamber wall. Then an electric field causes the particles to migrate toward the center of the instrument and onto the planchet. The collection time (on the order of hours for a 1 m radius spherical chamber) is greatly reduced by the use of optimally located screens which reapportion the electric field. Some of the electric field lines terminate on the wires of the screens so a fraction of the total number of particles in the chamber is lost. The operation of the instrument is demonstrated by experiments which show the migration of carbon soot particles with radius of approximately 1 micron in a 5 cm diameter cylindrical chamber with a single field enhancing screen toward a 3.2 mm central collection rod.