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

PubMed Central

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

2010-01-01

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

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

PubMed Central

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

2012-01-01

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

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

PubMed

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

2008-04-01

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

Organic electrical double layer transistors gated with ionic liquids

NASA Astrophysics Data System (ADS)

Xie, Wei; Frisbie, C. Daniel

2011-03-01

Transport in organic semiconductors gated with several types of ionic liquids has been systematically studied at charge densities larger than 1013 cm-2 . We observe a pronounced maximum in channel conductance for both p-type and n-type organic single crystals which is attributed to carrier localization at the semiconductor-electrolyte interface. Carrier mobility, as well as charge density and dielectric capacitance are determined through displacement current measurement and capacitance-voltage measurement. By using a larger-sized and spherical anion, tris(pentafluoroethyl)trifluorophosphate (FAP), effective carrier mobility in rubrene can be enhanced substantially up to 3.2 cm2 V-1 s -1 . Efforts have been made to maximize the charge density in rubrene single crystals, and at low temperature when higher gate bias can be applied, charge density can more than double the amount of that at room temperature, reaching 8*1013 cm-2 holes (0.4 holes per rubrene molecule). NSF MRSEC program at the University of Minnesota.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Evaluation of nickel-hydrogen battery for space application

NASA Technical Reports Server (NTRS)

Billard, J. M.; Dupont, D.

1983-01-01

Results of electrical space qualification tests of nickel-hydrogen battery type HR 23S are presented. The results obtained for the nickel-cadmium battery type VO 23S are similar except that the voltage level and the charge conservation characteristics vary significantly. The electrical and thermal characteristics permit predictions of the following optimal applications: charge coefficient in the order of 1.3 to 1.4 at 20C; charge current density higher than C/10 at 20C; discharge current density from C/10 to C/3 at 20C; maximum discharge temperature: OC; storage temperature: -20C.

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

PubMed

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

2010-09-01

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

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

PubMed Central

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

2016-01-01

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

Impacts of oxidants in atomic layer deposition method on Al2O3/GaN interface properties

NASA Astrophysics Data System (ADS)

Taoka, Noriyuki; Kubo, Toshiharu; Yamada, Toshikazu; Egawa, Takashi; Shimizu, Mitsuaki

2018-01-01

The electrical interface properties of GaN metal-oxide-semiconductor (MOS) capacitors with an Al2O3 gate insulator formed by atomic layer deposition method using three kinds of oxidants were investigated by the capacitance-voltage technique, Terman method, and conductance method. We found that O3 and the alternate supply of H2O and O3 (AS-HO) are effective for reducing the interface trap density (D it) at the energy range of 0.15 to 0.30 eV taking from the conduction band minimum. On the other hand, we found that surface potential fluctuation (σs) induced by interface charges for the AS-HO oxidant is much larger than that for a Si MOS capacitor with a SiO2 layer formed by chemical vapor deposition despite the small D it values for the AS-HO oxidant compared with the Si MOS capacitor. This means that the total charged center density including the fixed charge density, charged slow trap density, and charged interface trap density for the GaN MOS capacitor is higher than that for the Si MOS capacitor. Therefore, σs has to be reduced to improve the performances and reliability of GaN devices with the Al2O3/GaN interfaces.

Determination of Transverse Charge Density from Kaon Form Factor Data

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Insulator-semiconductor interface fixed charges in AlGaN/GaN metal-insulator-semiconductor devices with Al2O3 or AlTiO gate dielectrics

NASA Astrophysics Data System (ADS)

Le, Son Phuong; Nguyen, Duong Dai; Suzuki, Toshi-kazu

2018-01-01

We have investigated insulator-semiconductor interface fixed charges in AlGaN/GaN metal-insulator-semiconductor (MIS) devices with Al2O3 or AlTiO (an alloy of Al2O3 and TiO2) gate dielectrics obtained by atomic layer deposition on AlGaN. Analyzing insulator-thickness dependences of threshold voltages for the MIS devices, we evaluated positive interface fixed charges, whose density at the AlTiO/AlGaN interface is significantly lower than that at the Al2O3/AlGaN interface. This and a higher dielectric constant of AlTiO lead to rather shallower threshold voltages for the AlTiO gate dielectric than for Al2O3. The lower interface fixed charge density also leads to the fact that the two-dimensional electron concentration is a decreasing function of the insulator thickness for AlTiO, whereas being an increasing function for Al2O3. Moreover, we discuss the relationship between the interface fixed charges and interface states. From the conductance method, it is shown that the interface state densities are very similar at the Al2O3/AlGaN and AlTiO/AlGaN interfaces. Therefore, we consider that the lower AlTiO/AlGaN interface fixed charge density is not owing to electrons trapped at deep interface states compensating the positive fixed charges and can be attributed to a lower density of oxygen-related interface donors.

Understanding the impact of the central atom on the ionic liquid behavior: phosphonium vs ammonium cations.

PubMed

Carvalho, Pedro J; Ventura, Sónia P M; Batista, Marta L S; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A P

2014-02-14

The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

Understanding the impact of the central atom on the ionic liquid behavior: Phosphonium vs ammonium cations

NASA Astrophysics Data System (ADS)

Carvalho, Pedro J.; Ventura, Sónia P. M.; Batista, Marta L. S.; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A. P.

2014-02-01

The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

Effect of charge density of polysaccharides on self-assembled intragastric gelation of whey protein/polysaccharide under simulated gastric conditions.

PubMed

Zhang, Sha; Zhang, Zhong; Vardhanabhuti, Bongkosh

2014-08-01

This study focuses on the behavior of mixed protein and polysaccharides with different charge densities under simulated gastric conditions. Three types of polysaccharides, namely, guar gum, xanthan gum and carrageenan (neutral, medium negatively, and highly negatively charged, respectively) were selected for heating together with whey protein isolate (WPI) at a biopolymer ratio ranging from 0.01 to 0.1. Upon mixing with simulated gastric fluid (SGF), all WPI-guar gum samples remained soluble, whereas WPI-xanthan gum and WPI-carrageenan at biopolymer ratio higher than 0.01 led to self-assembled intragastric gelation immediately after mixing with SGF. The mechanism behind the intragastric gelation is believed to be the cross-linking between oppositely charged protein and polysaccharides when pH was reduced to below the pI of the protein. Higher biopolymer ratio led to a higher degree of intermolecular interaction, which tends to form stronger gel. More negatively charged carrageenan also formed a stronger gel than xanthan gum. SDS-PAGE results show that the digestibility of protein was not affected by the presence of guar gum as well as xanthan gum and carrageenan at biopolymer ratio lower than 0.02. However, intragastric gel formed by WPI-xanthan gum and WPI-carrageenan at biopolymer ratio higher than 0.02 significantly slows down the digestion rate of protein, which could potentially be used to delay gastric emptying and promote satiety.

Pulse I-V characterization of a nano-crystalline oxide device with sub-gap density of states

NASA Astrophysics Data System (ADS)

Kim, Taeho; Hur, Ji-Hyun; Jeon, Sanghun

2016-05-01

Understanding the charge trapping nature of nano-crystalline oxide semiconductor thin film transistors (TFTs) is one of the most important requirements for their successful application. In our investigation, we employed a fast-pulsed I-V technique for understanding the charge trapping phenomenon and for characterizing the intrinsic device performance of an amorphous/nano-crystalline indium-hafnium-zinc-oxide semiconductor TFT with varying density of states in the bulk. Because of the negligible transient charging effect with a very short pulse, the source-to-drain current obtained with the fast-pulsed I-V measurement was higher than that measured by the direct-current characterization method. This is because the fast-pulsed I-V technique provides a charge-trap free environment, suggesting that it is a representative device characterization methodology of TFTs. In addition, a pulsed source-to-drain current versus time plot was used to quantify the dynamic trapping behavior. We found that the charge trapping phenomenon in amorphous/nano-crystalline indium-hafnium-zinc-oxide TFTs is attributable to the charging/discharging of sub-gap density of states in the bulk and is dictated by multiple trap-to-trap processes.

Pulse I-V characterization of a nano-crystalline oxide device with sub-gap density of states.

PubMed

Kim, Taeho; Hur, Ji-Hyun; Jeon, Sanghun

2016-05-27

Understanding the charge trapping nature of nano-crystalline oxide semiconductor thin film transistors (TFTs) is one of the most important requirements for their successful application. In our investigation, we employed a fast-pulsed I-V technique for understanding the charge trapping phenomenon and for characterizing the intrinsic device performance of an amorphous/nano-crystalline indium-hafnium-zinc-oxide semiconductor TFT with varying density of states in the bulk. Because of the negligible transient charging effect with a very short pulse, the source-to-drain current obtained with the fast-pulsed I-V measurement was higher than that measured by the direct-current characterization method. This is because the fast-pulsed I-V technique provides a charge-trap free environment, suggesting that it is a representative device characterization methodology of TFTs. In addition, a pulsed source-to-drain current versus time plot was used to quantify the dynamic trapping behavior. We found that the charge trapping phenomenon in amorphous/nano-crystalline indium-hafnium-zinc-oxide TFTs is attributable to the charging/discharging of sub-gap density of states in the bulk and is dictated by multiple trap-to-trap processes.

Discharge current measurements on Venera 13 & 14 - Evidence for charged aerosols in the Venus lower atmosphere?

NASA Astrophysics Data System (ADS)

Lorenz, Ralph D.

2018-06-01

Measurements of discharge currents on the Venera 13 and 14 landers during their descent in the lowest 35 km of the Venus atmosphere are interpreted as driven either by an ambient electric field, or by deposition of charge from aerosols. The latter hypothesis is favored (`triboelectric charging' in aeronautical parlance), and would entail an aerosol opacity and charge density somewhat higher than that observed in Saharan dust transported over long distances on Earth.

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

PubMed

Nazir, Safdar; Bernal, Camille; Yang, Kesong

2015-03-11

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

Edge effects in vertically-oriented graphene based electric double-layer capacitors

NASA Astrophysics Data System (ADS)

Yang, Huachao; Yang, Jinyuan; Bo, Zheng; Zhang, Shuo; Yan, Jianhua; Cen, Kefa

2016-08-01

Vertically-oriented graphenes (VGs) have been demonstrated as a promising active material for electric double-layer capacitors (EDLCs), partially due to their edge-enriched structure. In this work, the 'edge effects', i.e., edges as the promoters of high capacitance, in VG based EDLCs are investigated with experimental research and numerical simulations. VGs with diverse heights (i.e., edge-to-basal ratios) and edge densities are prepared with varying the plasma-enabled growth time and employing different plasma sources. Electrochemical measurements show that the edges play a predominant role on the charge storage behavior of VGs. A simulation is further conducted to unveil the roles of the edges on the separation and adsorption of ions within VG channels. The initial charge distribution of a VG plane is obtained with density functional theory (DFT) calculations, which is subsequently applied to a molecular dynamics (MD) simulation system to gain the insights into the microscope EDLC structures. Compared with the basal planes, the edges present higher initial charge density (by 4.2 times), higher ion packing density (by 2.6 times), closer ion packing location (by 0.8 Å), and larger ion separation degree (by 14%). The as-obtained findings will be instructive in designing the morphology and structure of VGs for enhanced capacitive performances.

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.

Characterization system for research on energy storage capacitors.

PubMed

Noriega, J R; Iyore, O D; Budime, C; Gnade, B; Vasselli, J

2013-05-01

In this work a characterization system for high energy-density capacitors is described and demonstrated. Capacitors are being designed using thin-film technology in an attempt to achieve higher energy-density levels by operating the devices at a high voltage. These devices are fabricated from layers of 100 nm aluminum and a layer of polyvinylidene fluoride-hexafluoropropylene on a polyethylene naphthalate plastic substrate. The devices have been designed to store electrical charge at up to 200 V. Characterizations of these devices focus on the measurement of capacitance vs bias voltage and temperature, equivalent series resistance, and charge/discharge cycles. For the purpose of the characterization of these capacitors, an electronic charge/discharge interface was designed and tested.

Centrality dependence of charged particle multiplicity at midrapidity in Au+Au collisions at (sNN)=130 GeV

NASA Astrophysics Data System (ADS)

Back, B. B.; Baker, M. D.; Barton, D. S.; Betts, R. R.; Bindel, R.; Budzanowski, A.; Busza, W.; Carroll, A.; Decowski, M. P.; Garcia, E.; George, N.; Gulbrandsen, K.; Gushue, S.; Halliwell, C.; Heintzelman, G. A.; Henderson, C.; Hołyński, R.; Hofman, D. J.; Holzman, B.; Johnson, E.; Kane, J. L.; Katzy, J.; Khan, N.; Kucewicz, W.; Kulinich, P.; Lin, W. T.; Manly, S.; McLeod, D.; Michałowski, J.; Mignerey, A. C.; Mülmenstädt, J.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Pernegger, H.; Reed, C.; Remsberg, L. P.; Reuter, M.; Roland, C.; Roland, G.; Rosenberg, L.; Sarin, P.; Sawicki, P.; Skulski, W.; Steadman, S. G.; Stephans, G. S.; Steinberg, P.; Stodulski, M.; Sukhanov, A.; Tang, J.-L.; Teng, R.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Wadsworth, B.; Wolfs, F. L.; Wosiek, B.; Woźniak, K.; Wuosmaa, A. H.; Wysłouch, B.

2002-03-01

We present a measurement of the pseudorapidity density of primary charged particles near midrapidity in Au+Au collisions at (sNN)=130 GeV as a function of the number of participating nucleons. The pseudorapidity density, dNch/dη\\|\\|η\\|<1/(1/2), rises from 2.87+/-0.21 in peripheral events (~83) to 3.45+/-0.18 in central events (~353), which is 53+/-8% higher than pp&; collisions at a similar center-of-mass energy. This is consistent with an additional contribution to charged particle production that scales with the number of binary nucleon-nucleon collisions (Ncoll).

Effect of dust charging and trapped electrons on nonlinear solitary structures in an inhomogeneous magnetized plasma

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

Kumar, Ravinder; Malik, Hitendra K.; Singh, Khushvant

2012-01-15

Main concerns of the present article are to investigate the effects of dust charging and trapped electrons on the solitary structures evolved in an inhomogeneous magnetized plasma. Such a plasma is found to support two types of waves, namely, fast wave and slow wave. Slow wave propagates in the plasma only when the wave propagation angle {theta} satisfies the condition {theta}{>=}tan{sup -1}{l_brace}({radical}((1+2{sigma})-[(n{sub dlh}({gamma}{sub 1}-1))/(1+n{sub dlh}{gamma}{sub 1})])-v{sub 0}/u{sub 0}){r_brace}, where v{sub 0}(u{sub 0}) is the z- (x-) component of ion drift velocity, {sigma} = T{sub i}/T{sub eff}, n{sub dlh} = n{sub d0}/(n{sub el0} + n{sub eh0}), and {gamma}{sub 1}=-(1/{Phi}{sub i0})[(1-{Phi}{sub i0}/1+{sigma}(1-{Phi}{submore » i0}))] together with T{sub i} as ion temperature, n{sub el0}(n{sub eh0}) as the density of trapped (isothermal) electrons, {Phi}{sub i0} as the dust grain (density n{sub d0}) surface potential relative to zero plasma potential, and T{sub eff}=(n{sub elo}+n{sub eho})T{sub el}T{sub eh}/(n{sub elo}T{sub eh}+n{sub eho}T{sub el}), where T{sub el}(T{sub eh}) is the temperature of trapped (isothermal) electrons. Both the waves evolve in the form of density hill type structures in the plasma, confirming that these solitary structures are compressive in nature. These structures are found to attain higher amplitude when the charge on the dust grains is fluctuated (in comparison with the case of fixed charge) and also when the dust grains and trapped electrons are more in number; the same is the case with higher temperature of ions and electrons. Slow solitary structures show weak dependence on the dust concentration. Both types of structures are found to become narrower under the application of stronger magnetic field. With regard to the charging of dust grains, it is observed that the charge gets reduced for the higher trapped electron density and temperature of ions and electrons, and dust charging shows weak dependence on the ion temperature.« less

Formation of intra-island grain boundaries in pentacene monolayers.

PubMed

Zhang, Jian; Wu, Yu; Duhm, Steffen; Rabe, Jürgen P; Rudolf, Petra; Koch, Norbert

2011-12-21

To assess the formation of intra-island grain boundaries during the early stages of pentacene film growth, we studied sub-monolayers of pentacene on pristine silicon oxide and silicon oxide with high pinning centre density (induced by UV/O(3) treatment). We investigated the influence of the kinetic energy of the impinging molecules on the sub-monolayer growth by comparing organic molecular beam deposition (OMBD) and supersonic molecular beam deposition (SuMBD). For pentacene films fabricated by OMBD, higher pentacene island-density and higher polycrystalline island density were observed on UV/O(3)-treated silicon oxide as compared to pristine silicon oxide. Pentacene films deposited by SuMBD exhibited about one order of magnitude lower island- and polycrystalline island densities compared to OMBD, on both types of substrates. Our results suggest that polycrystalline growth of single islands on amorphous silicon oxide is facilitated by structural/chemical surface pinning centres, which act as nucleation centres for multiple grain formation in a single island. Furthermore, the overall lower intra-island grain boundary density in pentacene films fabricated by SuMBD reduces the number of charge carrier trapping sites specific to grain boundaries and should thus help achieving higher charge carrier mobilities, which are advantageous for their use in organic thin-film transistors.

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

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

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

Tunnel field-effect transistor charge-trapping memory with steep subthreshold slope and large memory window

NASA Astrophysics Data System (ADS)

Kino, Hisashi; Fukushima, Takafumi; Tanaka, Tetsu

2018-04-01

Charge-trapping memory requires the increase of bit density per cell and a larger memory window for lower-power operation. A tunnel field-effect transistor (TFET) can achieve to increase the bit density per cell owing to its steep subthreshold slope. In addition, a TFET structure has an asymmetric structure, which is promising for achieving a larger memory window. A TFET with the N-type gate shows a higher electric field between the P-type source and the N-type gate edge than the conventional FET structure. This high electric field enables large amounts of charges to be injected into the charge storage layer. In this study, we fabricated silicon-oxide-nitride-oxide-semiconductor (SONOS) memory devices with the TFET structure and observed a steep subthreshold slope and a larger memory window.

Global analysis of Skyrme forces with higher-order density dependencies

NASA Astrophysics Data System (ADS)

Zuo, Zhi-Wei; Pei, Jun-Chen; Xiong, Xue-Yu; Zhu, Yi

2018-05-01

The density-dependent term in Skyrme forces is essential to simulate three-body and many-body correlations beyond the low-momentum two-body interaction. We speculate that a single density term may be insufficient and a higher-order density dependent term is added. The present work investigates the influence of higher-order density dependencies based on extended UNEDF0 and SkM* forces. Global descriptions of nuclear masses and charge radii are presented. The extended UNEDF0 force gives a global rms error on binding energies of 1.29 MeV. The influence on fission barriers and equation of state are also investigated. Perspectives to improve Skyrme forces are discussed, including global center-of-mass corrections and Lipkin-Nogami pairing corrections. Supported by National Natural Science Foundation of China (11522538)

Heavy ion charge-state distribution effects on energy loss in plasmas.

PubMed

Barriga-Carrasco, Manuel D

2013-10-01

According to dielectric formalism, the energy loss of the heavy ion depends on its velocity and its charge density. Also, it depends on the target through its dielectric function; here the random phase approximation is used because it correctly describes fully ionized plasmas at any degeneracy. On the other hand, the Brandt-Kitagawa (BK) model is employed to depict the projectile charge space distribution, and the stripping criterion of Kreussler et al. is used to determine its mean charge state [Q]. This latter criterion implies that the mean charge state depends on the electron density and temperature of the plasma. Also, the initial charge state of the heavy ion is crucial for calculating [Q] inside the plasma. Comparing our models and estimations with experimental data, a very good agreement is found. It is noticed that the energy loss in plasmas is higher than that in the same cold gas cases, confirming the well-known enhanced plasma stopping (EPS). In this case, EPS is only due to the increase in projectile effective charge Q(eff), which is obtained as the ratio between the energy loss of each heavy ion and that of the proton in the same plasma conditions. The ratio between the effective charges in plasmas and in cold gases is higher than 1, but it is not as high as thought in the past. Finally, another significant issue is that the calculated effective charge in plasmas Q(eff) is greater than the mean charge state [Q], which is due to the incorporation of the BK charge distribution. When estimations are performed without this distribution, they do not fit well with experimental data.

Longitudinal bunch shaping of picosecond high-charge MeV electron beams

DOE PAGES

Beaudoin, B. L.; Thangaraj, J. C. T.; Edstrom, Jr., D.; ...

2016-10-20

With ever increasing demands for intensities in modern accelerators, the understanding of space-charge effects becomes crucial. Herein are presented measurements of optically shaped picosecond-long electron beams in a superconducting L-band linac over a wide range of charges, from 0.2 nC to 3.4 nC. At low charges, the shape of the electron beam is preserved, while at higher charge densities, modulations on the beam convert to energy modulations. Here, energy profile measurements using a spectrometer and time profile measurements using a streak camera reveal the dynamics of longitudinal space-charge on MeV-scale electron beams.

Charge Transport in Spiro-OMeTAD Investigated through Space-Charge-Limited Current Measurements

NASA Astrophysics Data System (ADS)

Röhr, Jason A.; Shi, Xingyuan; Haque, Saif A.; Kirchartz, Thomas; Nelson, Jenny

2018-04-01

Extracting charge-carrier mobilities for organic semiconductors from space-charge-limited conduction measurements is complicated in practice by nonideal factors such as trapping in defects and injection barriers. Here, we show that by allowing the bandlike charge-carrier mobility, trap characteristics, injection barrier heights, and the shunt resistance to vary in a multiple-trapping drift-diffusion model, a numerical fit can be obtained to the entire current density-voltage curve from experimental space-charge-limited current measurements on both symmetric and asymmetric 2 ,2',7 ,7' -tetrakis(N ,N -di-4-methoxyphenylamine)-9 ,9' -spirobifluorene (spiro-OMeTAD) single-carrier devices. This approach yields a bandlike mobility that is more than an order of magnitude higher than the effective mobility obtained using analytical approximations, such as the Mott-Gurney law and the moving-electrode equation. It is also shown that where these analytical approximations require a temperature-dependent effective mobility to achieve fits, the numerical model can yield a temperature-, electric-field-, and charge-carrier-density-independent mobility. Finally, we present an analytical model describing trap-limited current flow through a semiconductor in a symmetric single-carrier device. We compare the obtained charge-carrier mobility and trap characteristics from this analytical model to the results from the numerical model, showing excellent agreement. This work shows the importance of accounting for traps and injection barriers explicitly when analyzing current density-voltage curves from space-charge-limited current measurements.

Evaluating the Sources of Graphene’s Resistivity Using Differential Conductance

DOE PAGES

Somphonsane, R.; Ramamoorthy, H.; He, G.; ...

2017-09-04

We explore the contributions to the electrical resistance of monolayer and bilayer graphene, revealing transitions between different regimes of charge carrier scattering. In monolayer graphene at low densities, a nonmonotonic variation of the resistance is observed as a function of temperature. Such behaviour is consistent with the influence of scattering from screened Coulomb impurities. At higher densities, the resistance instead varies in a manner consistent with the influence of scattering from acoustic and optical phonons. The crossover from phonon-, to charged-impurity, limited conduction occurs once the concentration of gate-induced carriers is reduced below that of the residual carriers. In bilayermore » graphene, the resistance exhibits a monotonic decrease with increasing temperature for all densities, with the importance of short-range impurity scattering resulting in a “universal” density-independent (scaled) conductivity at high densities. At lower densities, the conductivity deviates from this universal curve, pointing to the importance of thermal activation of carriers out of charge puddles. These various assignments, in both systems, are made possible by an approach of “differential-conductance mapping”, which allows us to suppress quantum corrections to reveal the underlying mechanisms governing the resistivity.« less

Evaluating the Sources of Graphene’s Resistivity Using Differential Conductance

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

Somphonsane, R.; Ramamoorthy, H.; He, G.

We explore the contributions to the electrical resistance of monolayer and bilayer graphene, revealing transitions between different regimes of charge carrier scattering. In monolayer graphene at low densities, a nonmonotonic variation of the resistance is observed as a function of temperature. Such behaviour is consistent with the influence of scattering from screened Coulomb impurities. At higher densities, the resistance instead varies in a manner consistent with the influence of scattering from acoustic and optical phonons. The crossover from phonon-, to charged-impurity, limited conduction occurs once the concentration of gate-induced carriers is reduced below that of the residual carriers. In bilayermore » graphene, the resistance exhibits a monotonic decrease with increasing temperature for all densities, with the importance of short-range impurity scattering resulting in a “universal” density-independent (scaled) conductivity at high densities. At lower densities, the conductivity deviates from this universal curve, pointing to the importance of thermal activation of carriers out of charge puddles. These various assignments, in both systems, are made possible by an approach of “differential-conductance mapping”, which allows us to suppress quantum corrections to reveal the underlying mechanisms governing the resistivity.« less

Modeling the total dust production of Enceladus from stochastic charge equilibrium and simulations

NASA Astrophysics Data System (ADS)

Meier, Patrick; Motschmann, Uwe; Schmidt, Jürgen; Spahn, Frank; Hill, Thomas W.; Dong, Yaxue; Jones, Geraint H.; Kriegel, Hendrik

2015-12-01

Negatively and positively charged nano-sized ice grains were detected in the Enceladus plume by the Cassini Plasma Spectrometer (CAPS). However, no data for uncharged grains, and thus for the total amount of dust, are available. In this paper we estimate this population of uncharged grains based on a model of stochastic charging in thermodynamic equilibrium and on the assumption of quasi-neutrality in the plasma-dust system. This estimation is improved upon by combining simulations of the dust component of the plume and simulations for the plasma environment into one self-consistent model. Calibration of this model with CAPS data provides a total dust production rate of about 12 kg s-1, including larger dust grains up to a few microns in size. We find that the fraction of charged grains dominates over that of the uncharged grains. Moreover, our model reproduces densities of both negatively and positively charged nanograins measured by Cassini CAPS. In Enceladus' plume ion densities up to ~104cm-3 are required by the self-consistent model, resulting in an electron depletion of about 50% in the plasma, because electrons are attached to the negatively charged nanograins. These ion densities correspond to effective ionization rates of about 10-7s-1, which are about two orders of magnitude higher than expected.

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

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

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

2016-01-21

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

Ab initio study of charge transfer between lithium and aromatic hydrocarbons. Can the results be directly transferred to the lithium-graphene interaction?

PubMed

Sadlej-Sosnowska, N

2014-08-28

We have used electronic density calculations to study neutral complexes of Li with aromatic hydrocarbons. The charge transferred between a Li atom and benzene, coronene, circumcoronene, and circumcircumcoronene has been studied by ab initio methods (at the HF and MP2 level). Toward this aim, the method of integrating electron density in two cuboid fragments of space was applied. One of the fragments was constructed so that it enclosed the bulk of the electron density of lithium; the second, the bulk of the electron density of hydrocarbon. It was found that for each complex two conformations were identified: the most stable with a greater vertical Li-hydrocarbon distance, on the order of 2.5 Å, and another of higher energy with a corresponding distance less than 2 Å. In all cases the transfer of a fractional number, 0.1-0.3 electrons, between Li and hydrocarbon was found; however, the direction of the transfer was not the same in all complexes investigated. The structures of complexes of the first configuration could be represented as Li(σ-)···AH(σ+), whereas the opposite direction of charge transfer was found for complexes of the second configuration, with higher energy. The directions of the dipole moments in the complexes supported these conclusions because they directly measure the redistribution of electron density in a complex with respect to substrates.

Possible impact of multi-electron loss events on the average beam charge state in an HIF target chamber and a neutral beam approach

NASA Astrophysics Data System (ADS)

Grisham, L. R.

2001-05-01

Experiments were carried out during the early 1980s to assess the obtainable atomic neutralization of energetic beams of negative ions ranging from lithium to silicon. The experiments found (Grisham et al. Rev. Sci. Instrum. 53 (1982) 281; Princeton Plasma Physics Laboratory Report PPPL-1857, 1981) that, for higher atomic number elements than lithium, it appeared that a substantial fraction of the time more than one electron was being lost in a single collision. This result was inferred from the existence of more than one ionization state in the product beam for even the thinnest line densities at which any electron removal took place. Because of accelerator limitations, these experiments were limited to maximum energies of 7 MeV. However, based upon these results, it is possible that multi-electron loss events may also play a significant role in determining the average ion charge state of the much higher Z and more energetic beams traversing the medium in an heavy ion fusion chamber. This could result in the beam charge state being considerably higher than previously anticipated, and might require designers to consider harder vacuum ballistic focusing approaches, or the development of additional space charge neutralization schemes. This paper discusses the measurements that gave rise for these concerns, as well as a description of further measurements that are proposed to be carried out for atomic numbers and energies per amu which would be closer to those required for heavy ion fusion drivers. With a very low current beam of a massive, but low charge state energetic ion, the charge state distribution emerging from a target gas cell could be measured as a function of line density and medium composition. Varying the line density would allow one to simulate the charge state evolution of the beam as a function of distance into the target chamber. This paper also briefly discusses a possible alternative driver approach using photodetachment-neutralized atomic beams, which could reduce plasma complications far from the target, but which would impose more stringent limitations upon chamber pressure and repetition rate.

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

DOE PAGES

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

2015-09-12

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

Hawking radiation of five-dimensional charged black holes with scalar fields

NASA Astrophysics Data System (ADS)

Miao, Yan-Gang; Xu, Zhen-Ming

2017-09-01

We investigate the Hawking radiation cascade from the five-dimensional charged black hole with a scalar field coupled to higher-order Euler densities in a conformally invariant manner. We give the semi-analytic calculation of greybody factors for the Hawking radiation. Our analysis shows that the Hawking radiation cascade from this five-dimensional black hole is extremely sparse. The charge enhances the sparsity of the Hawking radiation, while the conformally coupled scalar field reduces this sparsity.

Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

PubMed Central

Lu, Zhenyu; Zhou, Nengjie; Wu, Qin; Zhang, Yingkai

2011-01-01

One well-known shortcoming of widely-used biomolecular force fields is the description of the directional dependence of hydrogen bonding (HB). Here we aim to better understand the origin of this difficulty and thus provide some guidance for further force field development. Our theoretical approaches center on a novel density-based energy decomposition analysis (DEDA) method [J. Chem. Phys., 131, 164112 (2009)], in which the frozen density energy is variationally determined through constrained search. This unique and most significant feature of DEDA enables us to find that the frozen density interaction term is the key factor in determining the HB orientation, while the sum of polarization and charge-transfer components shows very little HB directional dependence. This new insight suggests that the difficulty for current non-polarizable force fields to describe the HB directional dependence is not due to the lack of explicit polarization or charge-transfer terms. Using the DEDA results as reference, we further demonstrate that the main failure coming from the atomic point charge model can be overcome largely by introducing extra charge sites or higher order multipole moments. Among all the electrostatic models explored, the smeared charge distributed multipole model (up to quadrupole), which also takes account of charge penetration effects, gives the best agreement with the corresponding DEDA results. Meanwhile, our results indicate that the van der Waals interaction term needs to be further improved to better model directional hydrogen bonding. PMID:22267958

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

USGS Publications Warehouse

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

1990-01-01

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

Observations of solar wind ion charge exchange in the comet Halley coma

NASA Technical Reports Server (NTRS)

Fuselier, S. A.; Shelley, E. G.; Goldstein, B. E.; Goldstein, R.; Neugebauer, M.; Ip, W.-H.; Balsiger, H.; Reme, H.

1991-01-01

Giotto Ion Mass Spectrometer/High Energy Range Spectrometer (IMS/HERS) observations of solar wind ions show charge exchange effects and solar wind compositional changes in the coma of comet Halley. As the comet was approached, the He(++) to proton density ratio increased until about 1 hour before closest approach after which time it decreased. Abrupt increases in this ratio were also observed in the beginning and near the end of the so-called Mystery Region (8.6 - 5.5(10)(exp 5) km from the comet along the spacecraft trajectory). These abrupt increases in the density ratio were well correlated with enhanced fluxes of keV electrons as measured by the Giotto plasma electron spectrometer. The general increase and then decrease of the He(++) to proton density ratio is quantitatively consistent with a combination of the addition of protons of cometary origin to the plasma and loss of plasma through charge exchange of protons and He(++). In general agreement with the solar wind proton and He(++) observations, solar wind oxygen and carbon ions were observed to charge exchange from higher to lower charge states with decreasing distance to the comet. The more abrupt increases in the He(++) to proton and the He(++) to O(6+) density ratios in the mystery region require a change in the solar wind ion composition in this region while the correlation with energetic electrons indicates processes associated with the comet.

Universality of quantum information in chaotic CFTs

NASA Astrophysics Data System (ADS)

Lashkari, Nima; Dymarsky, Anatoly; Liu, Hong

2018-03-01

We study the Eigenstate Thermalization Hypothesis (ETH) in chaotic conformal field theories (CFTs) of arbitrary dimensions. Assuming local ETH, we compute the reduced density matrix of a ball-shaped subsystem of finite size in the infinite volume limit when the full system is an energy eigenstate. This reduced density matrix is close in trace distance to a density matrix, to which we refer as the ETH density matrix, that is independent of all the details of an eigenstate except its energy and charges under global symmetries. In two dimensions, the ETH density matrix is universal for all theories with the same value of central charge. We argue that the ETH density matrix is close in trace distance to the reduced density matrix of the (micro)canonical ensemble. We support the argument in higher dimensions by comparing the Von Neumann entropy of the ETH density matrix with the entropy of a black hole in holographic systems in the low temperature limit. Finally, we generalize our analysis to the coherent states with energy density that varies slowly in space, and show that locally such states are well described by the ETH density matrix.

Positive column of a glow discharge in neon with charged dust grains (a review)

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

Polyakov, D. N., E-mail: cryolab@ihed.ras.ru; Shumova, V. V.; Vasilyak, L. M.

The effect of charged micron-size dust grains (microparticles) on the electric parameters of the positive column of a low-pressure dc glow discharge in neon has been studied experimentally and numerically. Numerical analysis is carried out in the diffusion-drift approximation with allowance for the interaction of dust grains with metastable neon atoms. In a discharge with a dust grain cloud, the longitudinal electric field increases. As the number density of dust grains in an axisymmetric cylindrical dust cloud rises, the growth of the electric field saturates. It is shown that the contribution of metastable atoms to ionization is higher in amore » discharge with dust grains, in spite of the quenching of metastable atoms on dust grains. The processes of charging of dust grains and the dust cloud are considered. As the number density of dust grains rises, their charge decreases, while the space charge of the dust cloud increases. The results obtained can be used in plasma technologies involving microparticles.« less

Piezoresistive silicon pressure sensors in cryogenic environment

NASA Technical Reports Server (NTRS)

Kahng, Seun K.; Chapman, John J.

1989-01-01

This paper presents data on low-temperature measurements of silicon pressure sensors. It was found that both the piezoresistance coefficients and the charge-carrier mobility increase with decreasing temperature. For lightly doped semiconductor materials, the density of free charge carriers decreases with temperature and can freeze out eventually. However, the effect of carrier freeze-out can be minimized by increasing the impurity content to higher levels, at which the temperature dependency of piezoresistance coefficients is reduced. An impurity density of 1 x 10 to the 19th/cu cm was found to be optimal for cryogenic applications of pressure sensor dies.

Open apex shaped charge-type explosive device having special disc means with slide surface thereon to influence movement of open apex shaped charge liner during collapse of same during detonation

DOEpatents

Murphy, Michael J.

1993-01-01

An open apex shape charge explosive device is disclosed having an inner liner defining a truncated cone, an explosive charge surrounding the truncated inner liner, a primer charge, and a disc located between the inner liner and the primer charge for directing the detonation of the primer charge around the end edge of the disc means to the explosive materials surrounding the inner liner. The disc comprises a material having one or more of: a higher compressive strength, a higher hardness, and/or a higher density than the material comprising the inner liner, thereby enabling the disc to resist deformation until the liner collapses. The disc has a slide surface thereon on which the end edge of the inner liner slides inwardly toward the vertical axis of the device during detonation of the main explosive surrounding the inner liner, to thereby facilitate the inward collapse of the inner liner. In a preferred embodiment, the geometry of the slide surface is adjusted to further control the collapse or .beta. angle of the inner liner.

Open apex shaped charge-type explosive device having special disc means with slide surface thereon to influence movement of open apex shaped charge liner during collapse of same during detonation

DOEpatents

Murphy, M.J.

1993-10-12

An open apex shape charge explosive device is disclosed having an inner liner defining a truncated cone, an explosive charge surrounding the truncated inner liner, a primer charge, and a disc located between the inner liner and the primer charge for directing the detonation of the primer charge around the end edge of the disc means to the explosive materials surrounding the inner liner. The disc comprises a material having one or more of: a higher compressive strength, a higher hardness, and/or a higher density than the material comprising the inner liner, thereby enabling the disc to resist deformation until the liner collapses. The disc has a slide surface thereon on which the end edge of the inner liner slides inwardly toward the vertical axis of the device during detonation of the main explosive surrounding the inner liner, to thereby facilitate the inward collapse of the inner liner. In a preferred embodiment, the geometry of the slide surface is adjusted to further control the collapse or [beta] angle of the inner liner. 12 figures.

Multi-Skyrmions on AdS2 × S2, rational maps and popcorn transitions

NASA Astrophysics Data System (ADS)

Canfora, Fabrizio; Tallarita, Gianni

2017-08-01

By combining two different techniques to construct multi-soliton solutions of the (3 + 1)-dimensional Skyrme model, the generalized hedgehog and the rational map ansatz, we find multi-Skyrmion configurations in AdS2 ×S2. We construct Skyrmionic multi-layered configurations such that the total Baryon charge is the product of the number of kinks along the radial AdS2 direction and the degree of the rational map. We show that, for fixed total Baryon charge, as one increases the charge density on ∂ (AdS2 ×S2) , it becomes increasingly convenient energetically to have configurations with more peaks in the radial AdS2 direction but a lower degree of the rational map. This has a direct relation with the so-called holographic popcorn transitions in which, when the charge density is high, multi-layered configurations with low charge on each layer are favored over configurations with few layers but with higher charge on each layer. The case in which the geometry is M2 ×S2 can also be analyzed.

Adsorption of a cationic dye molecule on polystyrene microspheres in colloids: effect of surface charge and composition probed by second harmonic generation.

PubMed

Eckenrode, Heather M; Jen, Shih-Hui; Han, Jun; Yeh, An-Gong; Dai, Hai-Lung

2005-03-17

Nonlinear optical probe, second harmonic generation (SHG), of the adsorption of the dye molecule malachite green (MG), in cationic form at pH < or = 5, on polystyrene microspheres in aqueous solution is used to study the effect of surface charge and composition on molecular adsorption. Three types of polystyrene microspheres with different surface composition are investigated: (1) a sulfate terminated, anionic surface, (2) a neutral surface without any functional group termination, and (3) an amine terminated, cationic surface. The cationic dye was found to adsorb at all three surfaces, regardless of surface charge. The adsorption free energies, DeltaG's, measured for the three surfaces are -12.67, -12.39, and -10.46 kcal/mol, respectively, with the trend as expected from the charge interactions. The adsorption density on the anionic surface, where attractive charge-charge interaction dominates, is determined by the surface negative charge density. The adsorption densities on the neutral and cationic surfaces are on the other hand higher, perhaps as a result of a balance between minimizing repulsive charge interaction and maximizing attractive molecule-substrate and intermolecular interactions. The relative strength of the SH intensity per molecule, in combination of a model calculation, reveals that the C(2) axis of the MG molecule is nearly perpendicular to the surface on the anionic surface and tilts away from the surface norm when the surface is neutral and further away when cationic. Changing the pH of the solution may alter the surface charge and subsequently affect the adsorption configuration and SH intensity.

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

NASA Astrophysics Data System (ADS)

Mäckel, Helmut; MacKenzie, Roderick C. I.

2018-03-01

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

Effect of algal flocculation on dissolved organic matters using cationic starch modified soils.

PubMed

Shi, Wenqing; Bi, Lei; Pan, Gang

2016-07-01

Modified soils (MSs) are being increasingly used as geo-engineering materials for the sedimentation removal of cyanobacterial blooms. Cationic starch (CS) has been tested as an effective soil modifier, but little is known about its potential impacts on the treated water. This study investigated dissolved organic matters in the bloom water after algal removal using cationic starch modified soils (CS-MSs). Results showed that the dissolved organic carbon (DOC) could be decreased by CS-MS flocculation and the use of higher charge density CS yielded a greater DOC reduction. When CS with the charge density of 0.052, 0.102 and 0.293meq/g were used, DOC was decreased from 3.4 to 3.0, 2.3 and 1.7mg/L, respectively. The excitation-emission matrix fluorescence spectroscopy and UV254 analysis indicated that CS-MS exhibits an ability to remove some soluble organics, which contributed to the DOC reduction. However, the use of low charge density CS posed a potential risk of DOC increase due to the high CS loading for effective algal removal. When CS with the charge density of 0.044meq/g was used, DOC was increased from 3.4 to 3.9mg/L. This study suggested, when CS-MS is used for cyanobacterial bloom removal, the content of dissolved organic matters in the treated water can be controlled by optimizing the charge density of CS. For the settled organic matters, other measures (e.g., capping treatments using oxygen loaded materials) should be jointly applied after algal flocculation. Copyright © 2016. Published by Elsevier B.V.

Voltage-Dependent Charge Storage in Cladded Zn0.56Cd0.44Se Quantum Dot MOS Capacitors for Multibit Memory Applications

NASA Astrophysics Data System (ADS)

Khan, J.; Lingalugari, M.; Al-Amoody, F.; Jain, F.

2013-11-01

As conventional memories approach scaling limitations, new storage methods must be utilized to increase Si yield and produce higher on-chip memory density. Use of II-VI Zn0.56Cd0.44Se quantum dots (QDs) is compatible with epitaxial gate insulators such as ZnS-ZnMgS. Voltage-dependent charging effects in cladded Zn0.56Cd0.44Se QDs are presented in a conventional metal-oxide-semiconductor capacitor structure. Charge storage capabilities in Si and ZnMgS QDs have been reported by various researchers; this work is focused on II-VI material Zn0.56Cd0.44Se QDs nucleated using photoassisted microwave plasma metalorganic chemical vapor deposition. Using capacitance-voltage hysteresis characterization, the multistep charging and discharging capabilities of the QDs at room temperature are presented. Three charging states are presented within a 10 V charging voltage range. These characteristics exemplify discrete charge states in the QD layer, perfect for multibit, QD-functionalized high-density memory applications. Multiple charge states with low operating voltage provide device characteristics that can be used for multibit storage by allowing varying charges to be stored in a QD layer based on the applied "write" voltage.

Ab-initio study on electronic properties of rocksalt SnAs

NASA Astrophysics Data System (ADS)

Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.

2018-05-01

Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.

Diffusive charge transport in graphene

NASA Astrophysics Data System (ADS)

Chen, Jianhao

The physical mechanisms limiting the mobility of graphene on SiO 2 are studied and printed graphene devices on a flexible substrate are realized. Intentional addition of charged scattering impurities is used to study the effects of charged impurities. Atomic-scale defects are created by noble-gas ions irradiation to study the effect of unitary scatterers. The results show that charged impurities and atomic-scale defects both lead to conductivity linear in density in graphene, with a scattering magnitude that agrees quantitatively with theoretical estimates. While charged impurities cause intravalley scattering and induce a small change in the minimum conductivity, defects in graphene scatter electrons between the valleys and suppress the minimum conductivity below the metallic limit. Temperature-dependent measurements show that longitudinal acoustic phonons in graphene produce a small resistivity which is linear in temperature and independent of carrier density; at higher temperatures, polar optical phonons of the SiO2 substrate give rise to an activated, carrier density-dependent resistivity. Graphene is also made into high mobility transparent and flexible field effect device via the transfer-printing method. Together the results paint a complete picture of charge carrier transport in graphene on SiO2 in the diffusive regime, and show the promise of graphene as a novel electronic material that have potential applications not only on conventional inorganic substrates, but also on flexible substrates.

Nb and Ta layer doping effects on the interfacial energetics and electronic properties of LaAlO3/SrTiO3 heterostructure: first-principles analysis.

PubMed

Nazir, Safdar; Behtash, Maziar; Cheng, Jianli; Luo, Jian; Yang, Kesong

2016-01-28

The two-dimensional electron gas (2DEG) formed at the n-type (LaO)(+1)/(TiO2)(0) interface in the polar/nonpolar LaAlO3/SrTiO3 (LAO/STO) heterostructure (HS) has emerged as a prominent research area because of its great potential for nanoelectronic applications. Due to its practical implementation in devices, desired physical properties such as high charge carrier density and mobility are vital. In this respect, 4d and 5d transition metal doping near the interfacial region is expected to tailor electronic properties of the LAO/STO HS system effectively. Herein, we studied Nb and Ta-doping effects on the energetics, electronic structure, interfacial charge carrier density, magnetic moment, and the charge confinements of the 2DEG at the n-type (LaO)(+1)/(TiO2)(0) interface of LAO/STO HS using first-principles density functional theory calculations. We found that the substitutional doping of Nb(Ta) at Ti [Nb(Ta)@Ti] and Al [Nb(Ta)@Al] sites is energetically more favorable than that at La [Nb(Ta)@La] and Sr [Nb(Ta)@Sr] sites, and under appropriate thermodynamic conditions, the changes in the interfacial energy of HS systems upon Nb(Ta)@Ti and Nb(Ta)@Al doping are negative, implying that the formation of these structures is energetically favored. Our calculations also showed that Nb(Ta)@Ti and Nb(Ta)@Al doping significantly improve the interfacial charge carrier density with respect to that of the undoped system, which is because the Nb(Ta) dopant introduces excess free electrons into the system, and these free electrons reside mainly on the Nb(Ta) ions and interfacial Ti ions. Hence, along with the Ti 3d orbitals, the Nb 4d and Ta 5d orbitals also contribute to the interfacial metallic states; accordingly, the magnetic moments on the interfacial Ti ions increase significantly. As expected, the Nb@Al and Ta@Al doped LAO/STO HS systems show higher interfacial charge carrier density than the undoped and other doped systems. In contrast, Nb@Ti and Ta@Ti doped systems may show higher charge carrier mobility because of the lower electron effective mass.

Balancing the Electron and Hole Transfer for Efficient Quantum Dot Light-Emitting Diodes by Employing a Versatile Organic Electron-Blocking Layer.

PubMed

Jin, Xiao; Chang, Chun; Zhao, Weifeng; Huang, Shujuan; Gu, Xiaobing; Zhang, Qin; Li, Feng; Zhang, Yubao; Li, Qinghua

2018-05-09

The electron-blocking layer (EBL) is important to balance the charge carrier transfer and achieve highly efficient quantum dot light-emitting diodes (QLEDs). Here, we report the utilization of a soluble tert-butyldimethylsilyl chloride-modified poly( p-phenylene benzobisoxazole) (TBS-PBO) as an EBL for simultaneous good charge carrier transfer balance while maintaining a high current density. We show that the versatile TBS-PBO blocks excess electron injection into the quantum dots (QDs), thus leading to better charge carrier transfer balance. It also restricts the undesired QD-to-EBL electron-transfer process, which preserves the superior emission capabilities of the emitter. As a consequence, the TBS-PBO device delivers an external quantum efficiency (EQE) maximum of 16.7% along with a remarkable current density as high as 139 mA/cm 2 with a brightness of 5484 cd/m 2 . The current density of our device is higher than those of insulator EBL-based devices because of the higher conductivity of the TBS-PBO versus insulator EBL, thus helping achieve high luminance values ranging from 1414 to 20 000 cd/cm 2 with current densities ranging from 44 to 648 mA/cm 2 and EQE > 14%. We believe that these unconventional features of the present TBS-PBO-based QLEDs will expand the wide use of TBS-PBO as buffer layers in other advanced QLED applications.

Phase separation and long-wavelength charge instabilities in spin-orbit coupled systems

NASA Astrophysics Data System (ADS)

Seibold, G.; Bucheli, D.; Caprara, S.; Grilli, M.

2015-01-01

We investigate a two-dimensional electron model with Rashba spin-orbit interaction where the coupling constant g=g(n) depends on the electronic density. It is shown that this dependence may drive the system unstable towards a long-wavelength charge density wave (CDW) where the associated second-order instability occurs in close vicinity to global phase separation. For very low electron densities the CDW instability is nesting-induced and the modulation follows the Fermi momentum kF. At higher density the instability criterion becomes independent of kF and the system may become unstable in a broad momentum range. Finally, upon filling the upper spin-orbit split band, finite momentum instabilities disappear in favor of phase separation alone. We discuss our results with regard to the inhomogeneous phases observed at the LaAlO3/SrTiO3 or LaTiO3/SrTiO3 interfaces.

Pre-sodiated nickel cobaltite for high-performance sodium-ion capacitors

NASA Astrophysics Data System (ADS)

Yang, Dongfang; Sun, Xiaoming; Lim, Kyungmi; Ranganathan Gaddam, Rohit; Ashok Kumar, Nanjundan; Kang, Kisuk; Zhao, Xiu Song

2017-09-01

Sodium-ion capacitors (NICs) are a hybrid energy storage system that store energy via both charge adsorption at the cathode/electrolyte interface and charge intercalation in the bulk of the anode, thereby possessing a higher energy density than supercapacitors and a higher power density than batteries. In this work, nickel cobaltite (NiCo2O4) hollow spheres with a chestnut shell morphology have been solvothermally synthesized and tested in a sodium half-cell. The NiCo2O4 material exhibits a reversible capacity of 313 mAh g-1 at 1 A g-1. Pre-sodiation of NiCo2O4 is found to significantly improve its energy density. A NIC fabricated with pre-sodiated NiCo2O4 as the anode and an activated carbon (AC) as the cathode delivers an energy density of 60 Wh kg-1 at the power density of 10,000 W kg-1. Ex-situ X-ray diffraction (XRD) and transmission electron microscopy (TEM) results reveal that NiCo2O4 is converted to metallic nickel and cobalt and Na2O phases during the pre-sodiation. The metallic nickel and cobalt phases are kinetically favourable for the electrolyte diffusion and electrochemical reactions, thus significantly improving the performance of the pre-sodiated NiCo2O4 electrode.

Assessment of capacitor electrodes for intracortical neural stimulation.

PubMed

Rose, T L; Kelliher, E M; Robblee, L S

1985-01-01

Capacitor electrodes offer the potential for the safest method of stimulation of neural tissue because they operate without any faradaic process occurring at the electrode-electrolyte interface. Their use eliminates problems associated with metal dissolution or water electrolysis which may occur with electrodes of noble metals. This paper reviews recent work aimed at increasing the charge storage density of capacitor electrodes to allow their application with the small areas of 10(-4) mm2 required for intracortical stimulation of single neurons. Increased charge storage with electrodes using anodic films such as TiO2 and Ta2O5 has been obtained by increasing the real surface area of microelectrodes. Experiments have also been done with BaTiO3 films which have a much higher dielectric constant than the anodic film dielectrics. State-of-the-art electrodes made with these materials, however, have a charge storage density which at best is comparable to that obtained with Pt and is considerably lower than electrochemically safe charge densities that have been reported for activated Ir. It is concluded that for very small intracortical electrodes, capacitor electrodes will not be competitive with electrodes which operate using surface localized faradaic reactions.

Modeling of Optical Waveguide Poling and Thermally Stimulated Discharge (TSD) Charge and Current Densities for Guest/Host Electro Optic Polymers

NASA Technical Reports Server (NTRS)

Watson, Michael D.; Ashley, Paul R.; Abushagur, Mustafa

2004-01-01

A charge density and current density model of a waveguide system has been developed to explore the effects of electric field electrode poling. An optical waveguide may be modeled during poling by considering the dielectric charge distribution, polarization charge distribution, and conduction charge generated by the poling field. These charge distributions are the source of poling current densities. The model shows that boundary charge current density and polarization current density are the major source of currents measured during poling and thermally stimulated discharge These charge distributions provide insight into the poling mechanisms and are directly related to E(sub A), and, alpha(sub r). Initial comparisons with experimental data show excellent correlation to the model results.

Distinctive electrical properties in sandwich-structured Al2O3/low density polyethylene nanocomposites

NASA Astrophysics Data System (ADS)

Wang, Si-Jiao; Zha, Jun-Wei; Li, Wei-Kang; Dang, Zhi-Min

2016-02-01

The sandwich-structured Al2O3/low density polyethylene (Al2O3/LDPE) nanocomposite dielectrics consisting of layer-by-layer with different concentration Al2O3 loading were prepared by melt-blending and following hot pressing method. The space charge distribution from pulsed electro-acoustic method and breakdown strength of the nanocomposites were investigated. Compared with the single-layer Al2O3/LDPE nanocomposites, the sandwich-structured nanocomposites remarkably suppressed the space charge accumulation and presented higher breakdown strength. The charges in the sandwich-structured nanocomposites decayed much faster than that in the single-layer nanocomposites, which was attributed to an effective electric field caused by the formation of the interfacial space charges. The energy depth of shallow and deep traps was estimated as 0.73 eV and 1.17 eV in the sandwich-structured nanocomposites, respectively, according to the thermal excitation theoretical model we proposed. This work provides an attractive strategy of design and fabrication of polymer nanocomposites with excellent space charge suppression.

Transmutation prospect of long-lived nuclear waste induced by high-charge electron beam from laser plasma accelerator

NASA Astrophysics Data System (ADS)

Wang, X. L.; Xu, Z. Y.; Luo, W.; Lu, H. Y.; Zhu, Z. C.; Yan, X. Q.

2017-09-01

Photo-transmutation of long-lived nuclear waste induced by a high-charge relativistic electron beam (e-beam) from a laser plasma accelerator is demonstrated. A collimated relativistic e-beam with a high charge of approximately 100 nC is produced from high-intensity laser interaction with near-critical-density (NCD) plasma. Such e-beam impinges on a high-Z convertor and then radiates energetic bremsstrahlung photons with flux approaching 1011 per laser shot. Taking a long-lived radionuclide 126Sn as an example, the resulting transmutation reaction yield is the order of 109 per laser shot, which is two orders of magnitude higher than obtained from previous studies. It is found that at lower densities, a tightly focused laser irradiating relatively longer NCD plasmas can effectively enhance the transmutation efficiency. Furthermore, the photo-transmutation is generalized by considering mixed-nuclide waste samples, which suggests that the laser-accelerated high-charge e-beam could be an efficient tool to transmute long-lived nuclear waste.

Grain Boundary Induced Bias Instability in Soluble Acene-Based Thin-Film Transistors

PubMed Central

Nguyen, Ky V.; Payne, Marcia M.; Anthony, John E.; Lee, Jung Hun; Song, Eunjoo; Kang, Boseok; Cho, Kilwon; Lee, Wi Hyoung

2016-01-01

Since the grain boundaries (GBs) within the semiconductor layer of organic field-effect transistors (OFETs) have a strong influence on device performance, a substantial number of studies have been devoted to controlling the crystallization characteristics of organic semiconductors. We studied the intrinsic effects of GBs within 5,11-bis(triethylsilylethynyl) anthradithiophene (TES-ADT) thin films on the electrical properties of OFETs. The GB density was easily changed by controlling nulceation event in TES-ADT thin films. When the mixing time was increased, the number of aggregates in as-spun TES-ADT thin films were increased and subsequent exposure of the films to 1,2-dichloroethane vapor led to a significant increase in the number of nuleation sites, thereby increasing the GB density of TES-ADT spherulites. The density of GBs strongly influences the angular spread and crystallographic orientation of TES-ADT spherulites. Accordingly, the FETs with higher GB densities showed much poorer electrical characteristics than devices with lower GB density. Especially, GBs provide charge trapping sites which are responsible for bias-stress driven electrical instability. Dielectric surface treatment with a polystyrene brush layer clarified the GB-induced charge trapping by reducing charge trapping at the semiconductor-dielectric interface. Our study provides an understanding on GB induced bias instability for the development of high performance OFETs. PMID:27615358

Grain Boundary Induced Bias Instability in Soluble Acene-Based Thin-Film Transistors.

PubMed

Nguyen, Ky V; Payne, Marcia M; Anthony, John E; Lee, Jung Hun; Song, Eunjoo; Kang, Boseok; Cho, Kilwon; Lee, Wi Hyoung

2016-09-12

Since the grain boundaries (GBs) within the semiconductor layer of organic field-effect transistors (OFETs) have a strong influence on device performance, a substantial number of studies have been devoted to controlling the crystallization characteristics of organic semiconductors. We studied the intrinsic effects of GBs within 5,11-bis(triethylsilylethynyl) anthradithiophene (TES-ADT) thin films on the electrical properties of OFETs. The GB density was easily changed by controlling nulceation event in TES-ADT thin films. When the mixing time was increased, the number of aggregates in as-spun TES-ADT thin films were increased and subsequent exposure of the films to 1,2-dichloroethane vapor led to a significant increase in the number of nuleation sites, thereby increasing the GB density of TES-ADT spherulites. The density of GBs strongly influences the angular spread and crystallographic orientation of TES-ADT spherulites. Accordingly, the FETs with higher GB densities showed much poorer electrical characteristics than devices with lower GB density. Especially, GBs provide charge trapping sites which are responsible for bias-stress driven electrical instability. Dielectric surface treatment with a polystyrene brush layer clarified the GB-induced charge trapping by reducing charge trapping at the semiconductor-dielectric interface. Our study provides an understanding on GB induced bias instability for the development of high performance OFETs.

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

Li, Lijun; Deng, Xiaoyu; Wang, Zhen

Here, we report on the emergence of robust superconducting order in single crystal alloys of TaSe 2$ -$x S x (0 ≤ × ≤2). The critical temperature of the alloy is surprisingly higher than that of the two end compounds TaSe2 and TaS2. The evolution of superconducting critical temperature T c(x) correlates with the full width at half maximum of the Bragg peaks and with the linear term of the high-temperature resistivity. The conductivity of the crystals near the middle of the alloy series is higher or similar than that of either one of the end members 2H-TaSe 2 and/ormore » 2H-TaS 2. It is known that in these materials superconductivity is in close competition with charge density wave order. We interpret our experimental findings in a picture where disorder tilts this balance in favor of superconductivity by destroying the charge density wave order.« less

Superconducting order from disorder in 2H-TaSe2-xSx

NASA Astrophysics Data System (ADS)

Li, Lijun; Deng, Xiaoyu; Wang, Zhen; Liu, Yu; Abeykoon, Milinda; Dooryhee, Eric; Tomic, Aleksandra; Huang, Yanan; Warren, John B.; Bozin, Emil S.; Billinge, Simon J. L.; Sun, Yuping; Zhu, Yimei; Kotliar, Gabriel; Petrovic, Cedomir

2017-12-01

We report on the emergence of robust superconducting order in single crystal alloys of TaSe2-xSx (0 ≤ × ≤ 2). The critical temperature of the alloy is surprisingly higher than that of the two end compounds TaSe2 and TaS2. The evolution of superconducting critical temperature Tc(x) correlates with the full width at half maximum of the Bragg peaks and with the linear term of the high-temperature resistivity. The conductivity of the crystals near the middle of the alloy series is higher or similar than that of either one of the end members 2H-TaSe2 and/or 2H-TaS2. It is known that in these materials superconductivity is in close competition with charge density wave order. We interpret our experimental findings in a picture where disorder tilts this balance in favor of superconductivity by destroying the charge density wave order.

Semiclassics, Goldstone bosons and CFT data

NASA Astrophysics Data System (ADS)

Monin, A.; Pirtskhalava, D.; Rattazzi, R.; Seibold, F. K.

2017-06-01

Hellerman et al. (arXiv:1505.01537) have shown that in a generic CFT the spectrum of operators carrying a large U(1) charge can be analyzed semiclassically in an expansion in inverse powers of the charge. The key is the operator state correspondence by which such operators are associated with a finite density superfluid phase for the theory quantized on the cylinder. The dynamics is dominated by the corresponding Goldstone hydrodynamic mode and the derivative expansion coincides with the inverse charge expansion. We illustrate and further clarify this situation by first considering simple quantum mechanical analogues. We then systematize the approach by employing the coset construction for non-linearly realized space-time symmetries. Focussing on CFT3 we illustrate the case of higher rank and non-abelian groups and the computation of higher point functions. Three point function coefficients turn out to satisfy universal scaling laws and correlations as the charge and spin are varied.

Screening of charged impurities as a possible mechanism for conductance change in graphene gas sensing

NASA Astrophysics Data System (ADS)

Liang, Sang-Zi; Chen, Gugang; Harutyunyan, Avetik R.; Sofo, Jorge O.

2014-09-01

In carbon nanotube and graphene gas sensing, the measured conductance change after the sensor is exposed to target molecules has been traditionally attributed to carrier density change due to charge transfer between the sample and the adsorbed molecule. However, this explanation has many problems when it is applied to graphene: The increased amount of Coulomb impurities should lead to decrease in carrier mobility which was not observed in many experiments, carrier density is controlled by the gate voltage in the experimental setup, and there are inconsistencies in the energetics of the charge transfer. In this paper we explore an alternative mechanism. Charged functional groups and dipolar molecules on the surface of graphene may counteract the effect of charged impurities on the substrate. Because scattering of electrons with these charged impurities has been shown to be the limiting factor in graphene conductivity, this leads to significant changes in the transport behavior. A model for the conductivity is established using the random phase approximation dielectric function of graphene and the first-order Born approximation for scattering. The model predicts optimal magnitudes for the charge and dipole moment which maximally screen a given charged impurity. The dipole screening is shown to be generally weaker than the charge screening although the former becomes more effective with higher gate voltage away from the charge neutrality point. The model also predicts that with increasing amount of adsorbates, the charge impurities eventually become saturated and additional adsorption always lead to decreasing conductivity.

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

PubMed

Singh, Kunwar Pal; Guo, Chunlei

2017-06-21

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

Fuel-powered artificial muscles.

PubMed

Ebron, Von Howard; Yang, Zhiwei; Seyer, Daniel J; Kozlov, Mikhail E; Oh, Jiyoung; Xie, Hui; Razal, Joselito; Hall, Lee J; Ferraris, John P; Macdiarmid, Alan G; Baughman, Ray H

2006-03-17

Artificial muscles and electric motors found in autonomous robots and prosthetic limbs are typically battery-powered, which severely restricts the duration of their performance and can necessitate long inactivity during battery recharge. To help solve these problems, we demonstrated two types of artificial muscles that convert the chemical energy of high-energy-density fuels to mechanical energy. The first type stores electrical charge and uses changes in stored charge for mechanical actuation. In contrast with electrically powered electrochemical muscles, only half of the actuator cycle is electrochemical. The second type of fuel-powered muscle provides a demonstrated actuator stroke and power density comparable to those of natural skeletal muscle and generated stresses that are over a hundred times higher.

Characteristics of the Dust-Plasma Interaction Near Enceladus' South Pole

NASA Technical Reports Server (NTRS)

Shafiq, Muhammad; Wahlund, J.-E.; Morooka, M. W; Kurth, W. S.; Farrell, W. M.

2010-01-01

We present RPWS Langmuir probe data from the third Enceladus flyby (E3) showing (he presence of dusty plasma near Enceladus' South Pole. There is a sharp rise in both the electron and ion number densities when the spacecraft traverses through Enceladus plume. The ion density near Enceladus is found to increase abruptly from about 10(exp 2) cm (exp -3) before the closest approach to 10(exp 5) cm (exp -3) just 30 s after the closest approach, an amount two orders of magnitude higher than the electron density. Assuming that the inconsistency between the electron and ion number densities is due to the presence of dust particles that are collecting the missing electron charges, we present dusty plasma characteristics down to sub-micron particle sizes. By assuming a differential dust number density for a range in dust sizes and by making use of Langmuir probe data, the dust densities for certain lower limits in dust size distribution were estimated. In order to achieve the dust densities of micrometer and larger sized grains comparable to the ones reported in the literature. we show that the power law size distribution must hold down to at least 0.03 micron such that the total differential number density is dominated by the smallest sub-micron sized grains. The total dust number density in Enceladus' plume is of the order of l0(exp 2) cm(exp -3) reducing to 1 cm(exp -3) in the E- ring. The dust density for micrometer and larger sized grains is estimated to be about 10(exp -4) cm(exp -3) in the plume while it is about 10(exp -6) - 10(exp -7) cm(exp -3) in the E-ring. Dust charge for micron sized grains is estimated to be about eight thousand electron charges reducing to below one hundred electron charges for 0.03 micron sized grains. The effective dusty plasma Debye length is estimated and compared with intergrain distance as well as the electron Debye length. The maximum dust charging time of 1.4 h is found for 0.03 11mmicron sized grains just 1 min before the closest approach. The charging time decreases substantially in the plume where it is only a fraction of a second for 1 micron sized grains, 1 s for 0.l micron sized grains and about 10 s for 0.03 micron sized grains.

Beam energy dependence of pseudorapidity distributions of charged particles produced in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Basu, Sumit; Nayak, Tapan K.; Datta, Kaustuv

2016-06-01

Heavy-ion collisions at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory and the Large Hadron Collider at CERN probe matter at extreme conditions of temperature and energy density. Most of the global properties of the collisions can be extracted from the measurements of charged-particle multiplicity and pseudorapidity (η ) distributions. We have shown that the available experimental data on beam energy and centrality dependence of η distributions in heavy-ion (Au +Au or Pb +Pb ) collisions from √{sNN}=7.7 GeV to 2.76 TeV are reasonably well described by the AMPT model, which is used for further exploration. The nature of the η distributions has been described by a double Gaussian function using a set of fit parameters, which exhibit a regular pattern as a function of beam energy. By extrapolating the parameters to a higher energy of √{sNN}=5.02 TeV, we have obtained the charged-particle multiplicity densities, η distributions, and energy densities for various centralities. Incidentally, these results match well with some of the recently published data by the ALICE Collaboration.

X-ray Spectroscopic Characterization of Plasma for a Charged-Particle Energy-Loss Experiment

NASA Astrophysics Data System (ADS)

Hoffman, Nm; Lee, Cl; Wilson, Dc; Barnes, Cris W.; Petrasso, Rd; Li, C.; Hicks, D.

2000-10-01

We are pursuing an approach to a charged-particle energy-loss experiment in which charged fusion products from an imploded ICF capsule travel through a well characterized, spatially separate plasma. For this purpose, a fully ionized, uniform, nearly steady-state carbon-hydrogen plasma will be created by laser irradiation of a plastic foil. The temperature and density structure of this plasma must be determined accurately in order to relate observed energy losses to predictions of theory. Various methods for diagnosing the plasma are possible, including Thomson scattering. Alternatively, if a small admixture of higher-Z material such as chlorine is included in the plastic, x-ray spectroscopic techniques will allow the plasma's temperature and density to be determined. Electron temperature is inferred from the ratios of line strengths of various chlorine ion stages, while electron density is determined from the spectra of lithium-like satellite lines near the He beta line of helium-like chlorine. We present results from detailed-configuration accounting (DCA) models of line emission from C+H+Cl plasmas, and estimate the accuracy with which such plasmas can be characterized.

Ultrahigh-power micrometre-sized supercapacitors based on onion-like carbon.

PubMed

Pech, David; Brunet, Magali; Durou, Hugo; Huang, Peihua; Mochalin, Vadym; Gogotsi, Yury; Taberna, Pierre-Louis; Simon, Patrice

2010-09-01

Electrochemical capacitors, also called supercapacitors, store energy in two closely spaced layers with opposing charges, and are used to power hybrid electric vehicles, portable electronic equipment and other devices. By offering fast charging and discharging rates, and the ability to sustain millions of cycles, electrochemical capacitors bridge the gap between batteries, which offer high energy densities but are slow, and conventional electrolytic capacitors, which are fast but have low energy densities. Here, we demonstrate microsupercapacitors with powers per volume that are comparable to electrolytic capacitors, capacitances that are four orders of magnitude higher, and energies per volume that are an order of magnitude higher. We also measured discharge rates of up to 200 V s(-1), which is three orders of magnitude higher than conventional supercapacitors. The microsupercapacitors are produced by the electrophoretic deposition of a several-micrometre-thick layer of nanostructured carbon onions with diameters of 6-7 nm. Integration of these nanoparticles in a microdevice with a high surface-to-volume ratio, without the use of organic binders and polymer separators, improves performance because of the ease with which ions can access the active material. Increasing the energy density and discharge rates of supercapacitors will enable them to compete with batteries and conventional electrolytic capacitors in a number of applications.

Ultrahigh-power micrometre-sized supercapacitors based on onion-like carbon

NASA Astrophysics Data System (ADS)

Pech, David; Brunet, Magali; Durou, Hugo; Huang, Peihua; Mochalin, Vadym; Gogotsi, Yury; Taberna, Pierre-Louis; Simon, Patrice

2010-09-01

Electrochemical capacitors, also called supercapacitors, store energy in two closely spaced layers with opposing charges, and are used to power hybrid electric vehicles, portable electronic equipment and other devices. By offering fast charging and discharging rates, and the ability to sustain millions of cycles, electrochemical capacitors bridge the gap between batteries, which offer high energy densities but are slow, and conventional electrolytic capacitors, which are fast but have low energy densities. Here, we demonstrate microsupercapacitors with powers per volume that are comparable to electrolytic capacitors, capacitances that are four orders of magnitude higher, and energies per volume that are an order of magnitude higher. We also measured discharge rates of up to 200 V s-1, which is three orders of magnitude higher than conventional supercapacitors. The microsupercapacitors are produced by the electrophoretic deposition of a several-micrometre-thick layer of nanostructured carbon onions with diameters of 6-7 nm. Integration of these nanoparticles in a microdevice with a high surface-to-volume ratio, without the use of organic binders and polymer separators, improves performance because of the ease with which ions can access the active material. Increasing the energy density and discharge rates of supercapacitors will enable them to compete with batteries and conventional electrolytic capacitors in a number of applications.

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

NASA Astrophysics Data System (ADS)

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

2015-04-01

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

Space charge dynamic of irradiated cyanate ester/epoxy at cryogenic temperatures

NASA Astrophysics Data System (ADS)

Wang, Shaohe; Tu, Youping; Fan, Linzhen; Yi, Chengqian; Wu, Zhixiong; Li, Laifeng

2018-03-01

Glass fibre reinforced polymers (GFRPs) have been widely used as one of the main electrical insulating structures for superconducting magnets. A new type of GFRP insulation material using cyanate ester/epoxy resin as a matrix was developed in this study, and the samples were irradiated by Co-60 for 1 MGy and 5 MGy dose. Space charge distributed within the sample were tested using the pulsed electroacoustic method, and charge concentration was found at the interfaces between glass fibre and epoxy resin. Thermally stimulated current (TSC) and dc conduction current were also tested to evaluate the irradiation effect. It was supposed that charge mobility and density were suppressed at the beginning due to the crosslinking reaction, and for a higher irradiation dose, molecular chain degradation dominated and led to more sever space charge accumulation at interfaces which enhance the internal electric field higher than the external field, and transition field for conduction current was also decreased by irradiation. Space charge dynamic at cryogenic temperature was revealed by conduction current and TSC, and space charge injection was observed for the irradiated samples at 225 K, which was more obvious for the irradiated samples.

Strategies for advantageous differential transport of ions in magnetic fusion devices

DOE PAGES

Kolmes, E. J.; Ochs, I. E.; Fisch, N. J.

2018-03-26

In a variety of magnetized plasma geometries, it has long been known that highly charged impurities tend to accumulate in regions of higher density. This “collisional pinch” is modified in the presence of additional forces, such as those might be found in systems with gravity, fast rotation, or non-negligible space charge. In the case of a rotating, cylindrical plasma, there is a regime in which the radially outermost ion species is intermediate in both mass and charge. As a result, this could have implications for fusion devices and plasma mass filters.

Strategies for advantageous differential transport of ions in magnetic fusion devices

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

Kolmes, E. J.; Ochs, I. E.; Fisch, N. J.

In a variety of magnetized plasma geometries, it has long been known that highly charged impurities tend to accumulate in regions of higher density. This “collisional pinch” is modified in the presence of additional forces, such as those might be found in systems with gravity, fast rotation, or non-negligible space charge. In the case of a rotating, cylindrical plasma, there is a regime in which the radially outermost ion species is intermediate in both mass and charge. As a result, this could have implications for fusion devices and plasma mass filters.

Complexation of ferric oxide particles with pectins of different charge density.

PubMed

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

2008-09-02

The effect of polyelectrolyte charge density on the electrical properties and stability of suspensions of oppositely charged oxide particles is followed by means of electro-optics and electrophoresis. Variations in the electro-optical effect and the electrophoretic mobility are examined at conditions where fully ionized pectins of different charge density adsorb onto particles with ionizable surfaces. The charge neutralization point coincides with the maximum of particle aggregation in all suspensions. We find that the concentration of polyelectrolyte, needed to neutralize the particle charge, decreases with increasing charge density of the pectin. The most highly charged pectin presents an exception to this order, which is explained with a reduction of the effective charge density of this pectin due to condensation of counterions. The presence of condensed counterions, remaining bound to the pectin during its adsorption on the particle surface, is proved by investigation of the frequency behavior of the electro-optical effect at charge reversal of the particle surface.

Charge Transport Properties in Disordered Organic Semiconductor as a Function of Charge Density: Monte Carlo Simulation

NASA Astrophysics Data System (ADS)

Shukri, Seyfan Kelil

2017-01-01

We have done Kinetic Monte Carlo (KMC) simulations to investigate the effect of charge carrier density on the electrical conductivity and carrier mobility in disordered organic semiconductors using a lattice model. The density of state (DOS) of the system are considered to be Gaussian and exponential. Our simulations reveal that the mobility of the charge carrier increases with charge carrier density for both DOSs. In contrast, the mobility of charge carriers decreases as the disorder increases. In addition the shape of the DOS has a significance effect on the charge transport properties as a function of density which are clearly seen. On the other hand, for the same distribution width and at low carrier density, the change occurred on the conductivity and mobility for a Gaussian DOS is more pronounced than that for the exponential DOS.

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

PubMed Central

Lecomte, Claude

2018-01-01

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

Benzothiadiazole-based polymer for single and double junction solar cells with high open circuit voltage.

PubMed

Venkatesan, Swaminathan; Ngo, Evan C; Chen, Qiliang; Dubey, Ashish; Mohammad, Lal; Adhikari, Nirmal; Mitul, Abu Farzan; Qiao, Qiquan

2014-06-21

Single and double junction solar cells with high open circuit voltage were fabricated using poly{thiophene-2,5-diyl-alt-[5,6-bis(dodecyloxy)benzo[c][1,2,5]thiadiazole]-4,7-diyl} (PBT-T1) blended with fullerene derivatives in different weight ratios. The role of fullerene loading on structural and morphological changes was investigated using atomic force microscopy (AFM) and X-ray diffraction (XRD). The XRD and AFM measurements showed that a higher fullerene mixing ratio led to breaking of inter-chain packing and hence resulted in smaller disordered polymer domains. When the PBT-T1:PC60BM weight ratio was 1 : 1, the polymer retained its structural order; however, large aggregated domains formed, leading to poor device performance due to low fill factor and short circuit current density. When the ratio was increased to 1 : 2 and then 1 : 3, smaller amorphous domains were observed, which improved photovoltaic performance. The 1 : 2 blending ratio was optimal due to adequate charge transport pathways giving rise to moderate short circuit current density and fill factor. Adding 1,8-diiodooctane (DIO) additive into the 1 : 2 blend films further improved both the short circuit current density and fill factor, leading to an increased efficiency to 4.5% with PC60BM and 5.65% with PC70BM. These single junction solar cells exhibited a high open circuit voltage at ∼ 0.9 V. Photo-charge extraction by linearly increasing voltage (Photo-CELIV) measurements showed the highest charge carrier mobility in the 1 : 2 film among the three ratios, which was further enhanced by introducing the DIO. The Photo-CELIV measurements with varying delay times showed significantly higher extracted charge carrier density for cells processed with DIO. Tandem devices using P3HT:IC60BA as bottom cell and PBT-T1:PC60BM as top cell exhibited a high open circuit voltage of 1.62 V with 5.2% power conversion efficiency.

Hexagonal CeO2 nanostructures: an efficient electrode material for supercapacitors.

PubMed

Maheswari, Nallappan; Muralidharan, Gopalan

2016-09-28

Cerium oxide (CeO2) has emerged as a new and promising pseudocapacitive material due to its prominent valance states and extensive applications in various fields. In the present study, hexagonal CeO2 nanostructures have been prepared via the hydrothermal method employing cationic surfactant cetyl trimethyl ammonium bromide (CTAB). CTAB ensures a slow rate of hydrolysis to form small sized CeO2 nanostructures. The role of calcination temperature on the morphological, structural, electrochemical properties and cyclic stability has been assessed for supercapacitor applications. The mesoscopic hexagonal architecture endows the CeO2 with not only a higher specific capacity, but also with an excellent rate capability and cyclability. When the charge/discharge current density is increased from 2 to 10 A g(-1) the reversible charge capacity decreased from 927 F g(-1) to 475 F g(-1) while 100% capacity retention at a high current density of 20 A g(-1) even after 1500 cycles could be achieved. Furthermore, the asymmetric supercapacitor based on CeO2 exhibited a significantly higher energy density of 45.6 W h kg(-1) at a power density of 187.5 W kg(-1) with good cyclic stability. The electrochemical richness of the CeO2 nanostructure makes it a suitable electrode material for supercapacitor applications.

Effect of mass and charge transport speed and direction in porous anodes on microbial electrolysis cell performance.

PubMed

Sleutels, Tom H J A; Hamelers, Hubertus V M; Buisman, Cees J N

2011-01-01

The use of porous electrodes like graphite felt as anode material has the potential of achieving high volumetric current densities. High volumetric current densities, however, may also lead to mass transport limitations within these porous materials. Therefore, in this study we investigated the mass and charge transport limitations by increasing the speed of the forced flow and changing the flow direction through the porous anode. Increase of the flow speed led to a decrease in current density when the flow was directed towards the membrane caused by an increase in anode resistance. Current density increased at higher flow speed when the flow was directed away from the membrane. This was caused by a decrease in transport resistance of ions through the membrane which increased the buffering effect of the system. Furthermore, the increase in flow speed led to an increase of the coulombic efficiency by 306%. Copyright © 2010 Elsevier Ltd. All rights reserved.

Recombination dynamics in In{sub x}Ga{sub 1−x}N quantum wells—Contribution of excited subband recombination to carrier leakage

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

Schulz, T.; Markurt, T.; Albrecht, M.

2014-11-03

The recombination dynamics of In{sub x}Ga{sub 1−x}N single quantum wells are investigated. By comparing the photoluminescence (PL) decay spectra with simulated emission spectra obtained by a Schrödinger-Poisson approach, we give evidence that recombination from higher subbands contributes the emission of the quantum well at high excitation densities. This recombination path appears as a shoulder on the high energy side of the spectrum at high charge carrier densities and exhibits decay in the range of ps. Due to the lower confinement of the excited subband states, a distinct proportion of the probability density function lies outside the quantum well, thus contributingmore » to charge carrier loss. By estimating the current density in our time resolved PL experiments, we show that the onset of this loss mechanism occurs in the droop relevant regime above 20 A/cm{sup 2}.« less

Development of advanced polymer nanocomposite capacitors

NASA Astrophysics Data System (ADS)

Mendoza, Miguel

The current development of modern electronics has driven the need for new series of energy storage devices with higher energy density and faster charge/discharge rate. Batteries and capacitors are two of the most widely used energy storage devices. Compared with batteries, capacitors have higher power density and significant higher charge/discharge rate. Therefore, high energy density capacitors play a significant role in modern electronic devices, power applications, space flight technologies, hybrid electric vehicles, portable defibrillators, and pulse power applications. Dielectric film capacitors represent an exceptional alternative for developing high energy density capacitors due to their high dielectric constants, outstanding breakdown voltages, and flexibility. The implementation of high aspect ratio dielectric inclusions such as nanowires into polymer capacitors could lead to further enhancement of its energy density. Therefore, this research effort is focused on the development of a new series of dielectric capacitors composed of nanowire reinforced polymer matrix composites. This concept of nanocomposite capacitors combines the extraordinary physical and chemical properties of the one-dimension (1D) nanoceramics and high dielectric strength of polymer matrices, leading to a capacitor with improved dielectric properties and energy density. Lead-free sodium niobate (NaNbO3) and lead-containing lead magnesium niobate-lead titanate (0.65PMN-0.35PT) nanowires were synthesized following hydrothermal and sol-gel approaches, respectively. The as-prepared nanowires were mixed with a polyvinylidene fluoride (PVDF) matrix using solution-casting method for nanocomposites fabrication. The dielectric constants and breakdown voltages of the NaNbO3/PVDF and 0.65PMN-0.35PT/PVDF nanocomposites were measured under different frequency ranges and temperatures in order to determine their maximum energy (J/cm3) and specific (J/g) densities. The electrical properties of the synthesized nanoceramics were compared with commercially available barium titanate (BaTiO3) and lead zirconate titanate Pb(ZrxTi1-x)O3 powders embedded into a PVDF matrix. The resulting dielectric film capacitors represent an excellent alternative energy storage device for future high energy density applications.

Effect of 30 MeV Li3+ ion and 8 MeV electron irradiation on N-channel MOSFETs

NASA Astrophysics Data System (ADS)

Prakash, A. P. G.; Ganesh, K. C. P.; Nagesha, Y. N.; Umakanth, D.; Arora, S. K.; Siddappa, K.

The effect of 30 MeV Li3+ ion and 8 MeV electron irradiation on the threshold voltage (V-TH), the voltage shift due to interface trapped charge (DeltaV(Nit)), the voltage shift due to oxide trapped charge (DeltaV(Not)), the density of interface trapped charge (DeltaN(it)), the density of oxide trapped charge (DeltaN(ot) ) and the drain saturation current (I-D Sat) were studied as a function of fluence. Considerable increase in DeltaN(it) and DeltaN(ot) , and decrease in V-TH and I-D Sat were observed in both types of irradiation. The observed difference in the properties of Li3+ ion and electron irradiated MOSFETs are interpreted on the basis of energy loss process associated with the type of radiation. The study showed that the 30 MeV Li3+ ion irradiation produce more damage when compared to the 8 MeV electron irradiation because of the higher electronic energy loss value. High temperature annealing studies showed that trapped charge generated during ion and electron irradiation was annealed out at 500 degreesC.

Interfacial characteristics and leakage current transfer mechanisms in organometal trihalide perovskite gate-controlled devices via doping of PCBM

NASA Astrophysics Data System (ADS)

Wang, Yucheng; Zhang, Yuming; Liu, Yintao; Pang, Tiqiang; Hu, Ziyang; Zhu, Yuejin; Luan, Suzhen; Jia, Renxu

2017-11-01

Two types of perovskite (with and without doping of PCBM) based metal-oxide-semiconductor (MOS) gate-controlled devices were fabricated and characterized. The study of the interfacial characteristics and charge transfer mechanisms by doping of PCBM were analyzed by material and electrical measurements. Doping of PCBM does not affect the size and crystallinity of perovskite films, but has an impact on carrier extraction in perovskite MOS devices. The electrical hysteresis observed in capacitance-voltage and current-voltage measurements can be alleviated by doping of PCBM. Experimental results demonstrate that extremely low trap densities are found for the perovskite device without doping, while the doped sample leads to higher density of interface state. Three mechanisms including Ohm’s law, trap-filled-limit (TFL) emission, and child’s law were used to analyze possible charge transfer mechanisms. Ohm’s law mechanism is well suitable for charge transfer of both the perovskite MOS devices under light condition at large voltage, while TFL emission well addresses the behavior of charge transfer under dark at small voltage. This change of charge transfer mechanism is attributed to the impact of the ion drift within perovskites.

On the equilibrium charge density at tilt grain boundaries

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.

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.

Electrical transport properties of thermally evaporated phthalocyanine (H 2Pc) thin films

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Farid, A. M.; Attia, A. A.; Ali, H. A. M.

2006-08-01

Thin films of H 2Pc of various thicknesses have been deposited onto glass substrates using thermal evaporation technique at room temperature. The dark electrical resistivity measurements were carried out at different temperatures in the range 298-473 K. An estimation of mean free path ( lo) of charge carriers in H 2Pc thin films was attempted. Measurements of thermoelectric power confirm that H 2Pc thin films behave as a p-type semiconductor. The current density-voltage characteristics of Au/H 2Pc/Au at room temperature showed ohmic conduction mechanism at low voltages. At higher voltages the space-charge-limited conduction (SCLC) accompanied by an exponential trap distribution was dominant. The temperature dependence of current density allows the determination of some essential parameters such as the hole mobility ( μh), the total trap concentration ( Nt), the characteristic temperature ( Tt) and the trap density P( E).

Solid-state, triboelectrostatic and dissolution characteristics of spray-dried piroxicam-glucosamine solid dispersions.

PubMed

Adebisi, Adeola O; Kaialy, Waseem; Hussain, Tariq; Al-Hamidi, Hiba; Nokhodchi, Ali; Conway, Barbara R; Asare-Addo, Kofi

2016-10-01

This work explores the use of both spray drying and d-glucosamine HCl (GLU) as a hydrophilic carrier to improve the dissolution rate of piroxicam (PXM) whilst investigating the electrostatic charges associated with the spray drying process. Spray dried PXM:GLU solid dispersions were prepared and characterised (XRPD, DSC, SEM). Dissolution and triboelectric charging were also conducted. The results showed that the spray dried PXM alone, without GLU produced some PXM form II (DSC results) with no enhancement in solubility relative to that of the parent PXM. XRPD results also showed the spray drying process to decrease the crystallinity of GLU and solid dispersions produced. The presence of GLU improved the dissolution rate of PXM. Spray dried PXM: GLU at a ratio of 2:1 had the most improved dissolution. The spray drying process generally yielded PXM-GLU spherical particles of around 2.5μm which may have contributed to the improved dissolution. PXM showed a higher tendency for charging in comparison to the carrier GLU (-3.8 versus 0.5nC/g for untreated material and -7.5 versus 3.1nC/g for spray dried materials). Spray dried PXM and spray dried GLU demonstrated higher charge densities than untreated PXM and untreated GLU, respectively. Regardless of PXM:GLU ratio, all spray dried PXM:GLU solid dispersions showed a negligible charge density (net-CMR: 0.1-0.3nC/g). Spray drying of PXM:GLU solid dispersions can be used to produce formulation powders with practically no charge and thereby improving handling as well as dissolution behaviour of PXM. Copyright © 2016 Elsevier B.V. All rights reserved.

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

PubMed

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

2007-10-25

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

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

PubMed

Duan, Yu-Ai; Geng, Yun; Li, Hai-Bin; Jin, Jun-Ling; Wu, Yong; Su, Zhong-Min

2013-07-15

To seek for high-performance small molecule donor materials used in heterojunction solar cell, six acceptor-donor-acceptor small molecules based on naphtho[2,3-b:6,7-b']dithiophene (NDT) units with different acceptor units were designed and characterized using density functional theory and time-dependent density functional theory. Their geometries, electronic structures, photophysical, and charge transport properties have been scrutinized comparing with the reported donor material NDT(TDPP)2 (TDPP  =  thiophene-capped diketopyrrolopyrrole). The open circuit voltage (V(oc)), energetic driving force(ΔE(L-L)), and exciton binding energy (E(b)) were also provided to give an elementary understanding on their cell performance. The results reveal that the frontier molecular orbitals of 3-7 match well with the acceptor material PC61 BM, and compounds 3-5 were found to exhibit the comparable performances to 1 and show promising potential in organic solar cells. In particular, comparing with 1, system 7 with naphthobisthiadiazole acceptor unit displays broader absorption spectrum, higher V(oc), lower E(b), and similar carrier mobility. An in-depth insight into the nature of the involved excited states based on transition density matrix and charge density difference indicates that all S1 states are mainly intramolecular charge transfer states with the charge transfer from central NDT unit to bilateral acceptor units, and also imply that the exciton of 7 can be dissociated easily due to its large extent of the charge transfer. In a word, 7 maybe superior to 1 and may act as a promising donor candidate for organic solar cell. Copyright © 2013 Wiley Periodicals, Inc.

Phonon Dispersion and the Competition between Pairing and Charge Order

NASA Astrophysics Data System (ADS)

Costa, N. C.; Blommel, T.; Chiu, W.-T.; Batrouni, G.; Scalettar, R. T.

2018-05-01

The Holstein model describes the interaction between fermions and a collection of local (dispersionless) phonon modes. In the dilute limit, the phonon degrees of freedom dress the fermions, giving rise to polaron and bipolaron formation. At higher densities, the phonons mediate collective superconducting (SC) and charge-density wave (CDW) phases. Quantum Monte Carlo (QMC) simulations have considered both these limits but have not yet focused on the physics of more general phonon spectra. Here we report QMC studies of the role of phonon dispersion on SC and CDW order in such models. We quantify the effect of finite phonon bandwidth and curvature on the critical temperature Tcdw for CDW order and also uncover several novel features of diagonal long-range order in the phase diagram, including a competition between charge patterns at momenta q =(π ,π ) and q =(0 ,π ) which lends insight into the relationship between Fermi surface nesting and the wave vector at which charge order occurs. We also demonstrate SC order at half filling in situations where a nonzero bandwidth sufficiently suppresses Tcdw.

Counterintuitive electron localisation from density-functional theory with polarisable solvent models

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

Dale, Stephen G., E-mail: sdale@ucmerced.edu; Johnson, Erin R., E-mail: erin.johnson@dal.ca

2015-11-14

Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minimamore » thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.« less

Revealing hidden antiferromagnetic correlations in doped Hubbard chains via string correlators

NASA Astrophysics Data System (ADS)

Hilker, Timon A.; Salomon, Guillaume; Grusdt, Fabian; Omran, Ahmed; Boll, Martin; Demler, Eugene; Bloch, Immanuel; Gross, Christian

2017-08-01

Topological phases, like the Haldane phase in spin-1 chains, defy characterization through local order parameters. Instead, nonlocal string order parameters can be employed to reveal their hidden order. Similar diluted magnetic correlations appear in doped one-dimensional lattice systems owing to the phenomenon of spin-charge separation. Here we report on the direct observation of such hidden magnetic correlations via quantum gas microscopy of hole-doped ultracold Fermi-Hubbard chains. The measurement of nonlocal spin-density correlation functions reveals a hidden finite-range antiferromagnetic order, a direct consequence of spin-charge separation. Our technique, which measures nonlocal order directly, can be readily extended to higher dimensions to study the complex interplay between magnetic order and density fluctuations.

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.

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.

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

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

PubMed

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

2015-08-11

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Correlation between electronic structure and electron conductivity in MoX2 (X = S, Se, and Te)

NASA Astrophysics Data System (ADS)

Muzakir, Saifful Kamaluddin

2017-12-01

Layered structure molybdenum dichalcogenides, MoX2 (X = S, Se, and Te) are in focus as reversible charge storage electrode for pseudocapacitor applications. Correlation between number of layer and bandgap of the materials has been established by previous researchers. The correlation would reveal a connection between the bandgap and charge storage properties i.e., amount of charges that could be stored, and speed of storage or dissociation. In this work, fundamental parameters viz., (i) size-offset between a monolayer and exciton Bohr radius of MoX2 and (ii) ground and excited state electron density have been studied. We have identified realistic monolayer models of MoX2 using quantum chemical calculations which explain a correlation between size-offset and charge storage properties. We conclude that as the size-offset decreases, the higher possibility of wave functions overlap between the excited state, and ground state electrons; therefore the higher the electron mobility, and conductivity of the MoX2 would be.

Superconducting order from disorder in 2H-TaSe 2-xS x

DOE PAGES

Li, Lijun; Deng, Xiaoyu; Wang, Zhen; ...

2017-02-24

Here, we report on the emergence of robust superconducting order in single crystal alloys of TaSe 2$ -$x S x (0 ≤ × ≤2). The critical temperature of the alloy is surprisingly higher than that of the two end compounds TaSe2 and TaS2. The evolution of superconducting critical temperature T c(x) correlates with the full width at half maximum of the Bragg peaks and with the linear term of the high-temperature resistivity. The conductivity of the crystals near the middle of the alloy series is higher or similar than that of either one of the end members 2H-TaSe 2 and/ormore » 2H-TaS 2. It is known that in these materials superconductivity is in close competition with charge density wave order. We interpret our experimental findings in a picture where disorder tilts this balance in favor of superconductivity by destroying the charge density wave order.« less

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

PubMed Central

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-01-01

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

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

PubMed

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-10-20

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

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy

PubMed Central

2017-01-01

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl2 concentration. Using DLVO theory with charge regulation, we determine from the measured force–distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca2+ ion adsorption, while Cl– adsorption at higher CaCl2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl– ions will co-adsorb, thereby changing the observed ordered surface structure. PMID:29140711

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

PubMed

Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I

2017-12-19

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.

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

PubMed

Jing, Dalei; Bhushan, Bharat

2013-06-11

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

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

PubMed

Wang, Jimin

2017-06-01

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

Charge-regularized swelling kinetics of polyelectrolyte gels: Elasticity and diffusion

NASA Astrophysics Data System (ADS)

Sen, Swati; Kundagrami, Arindam

2017-11-01

We apply a recently developed method [S. Sen and A. Kundagrami, J. Chem. Phys. 143, 224904 (2015)], using a phenomenological expression of osmotic stress, as a function of polymer and charge densities, hydrophobicity, and network elasticity for the swelling of spherical polyelectrolyte (PE) gels with fixed and variable charges in a salt-free solvent. This expression of stress is used in the equation of motion of swelling kinetics of spherical PE gels to numerically calculate the spatial profiles for the polymer and free ion densities at different time steps and the time evolution of the size of the gel. We compare the profiles of the same variables obtained from the classical linear theory of elasticity and quantitatively estimate the bulk modulus of the PE gel. Further, we obtain an analytical expression of the elastic modulus from the linearized expression of stress (in the small deformation limit). We find that the estimated bulk modulus of the PE gel decreases with the increase of its effective charge for a fixed degree of deformation during swelling. Finally, we match the gel-front locations with the experimental data, taken from the measurements of charged reversible addition-fragmentation chain transfer gels to show an increase in gel-size with charge and also match the same for PNIPAM (uncharged) and imidazolium-based (charged) minigels, which specifically confirms the decrease of the gel modulus value with the increase of the charge. The agreement between experimental and theoretical results confirms general diffusive behaviour for swelling of PE gels with a decreasing bulk modulus with increasing degree of ionization (charge). The new formalism captures large deformations as well with a significant variation of charge content of the gel. It is found that PE gels with large deformation but same initial size swell faster with a higher charge.

Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale

NASA Astrophysics Data System (ADS)

Zhou, S.

2017-12-01

Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of the salt ion; whereas if the 1:1 type electrolyte and the symmetrical patterns are considered, then the opposite may be the case. All of these findings can be explained self-consistently from several perspectives: an excess adsorption of the salt ions (induced by the surface charge separation) serving to raise the osmotic pressure between the plates, configuration fine-tuning in the thinner ion adsorption layer driven by the energy decrease principle, direct Coulombic interactions operating between charged objects on the two face-to-face plates involved, and net charge strength in the ion adsorption layer responsible for the net electrostatic repulsion.

Structure-Antibacterial Activity Relationships of Imidazolium-Type Ionic Liquid Monomers, Poly(ionic liquids) and Poly(ionic liquid) Membranes: Effect of Alkyl Chain Length and Cations.

PubMed

Zheng, Zhiqiang; Xu, Qiming; Guo, Jiangna; Qin, Jing; Mao, Hailei; Wang, Bin; Yan, Feng

2016-05-25

The structure-antibacterial activity relationship between the small molecular compounds and polymers are still elusive. Here, imidazolium-type ionic liquid (IL) monomers and their corresponding poly(ionic liquids) (PILs) and poly(ionic liquid) membranes were synthesized. The effect of chemical structure, including carbon chain length of substitution at the N3 position and charge density of cations (mono- or bis-imidazolium) on the antimicrobial activities against both Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) was investigated by determination of minimum inhibitory concentration (MIC). The antibacterial activities of both ILs and PILs were improved with the increase of the alkyl chain length and higher charge density (bis-cations) of imidazolium cations. Moreover, PILs exhibited lower MIC values relative to the IL monomers. However, the antibacterial activities of PIL membranes showed no correlation to those of their analogous small molecule IL monomers and PILs, which increased with the charge density (bis-cations) while decreasing with the increase of alkyl chain length. The results indicated that antibacterial property studies on small molecules and homopolymers may not provide a solid basis for evaluating that in corresponding polymer membranes.

Effect of dust on tilted electrostatic resistive instability in a Hall thruster

NASA Astrophysics Data System (ADS)

Tyagi, Jasvendra; Singh, Sukhmander; Malik, Hitendra K.

2018-03-01

Effect of negatively charged dust on resistive instability corresponding to the electrostatic wave is investigated in a Hall thruster plasma when this purely azimuthal wave is tilted and strong axial component of wave vector is developed. Analytical calculations are done to obtain the relevant dispersion equation, which is solved numerically to investigate the growth rate of the instability. The magnitude of the growth rate in the plasma having dust particles is found to be much smaller than the case of pure plasma. However, the instability grows faster for the increasing dust density and the higher charge on the dust particles. The higher magnetic field is also found to support the instability.

Homogeneous dispersion of organic p-dopants in an organic semiconductor as an origin of high charge generation efficiency

NASA Astrophysics Data System (ADS)

Lee, Jae-Hyun; Kim, Hyun-Mi; Kim, Ki-Bum; Kabe, Ryota; Anzenbacher, Pavel; Kim, Jang-Joo

2011-04-01

We report that an organic p-dopant tri[1,2-bis(trifluoromethyl)ethane-1,2-dithiolene] [Mo(tfd)3] resulted in higher density of holes than inorganic metal oxide dopants of ReO3 or MoO3 in 1,4-bis[N-(1-naphthyl)-N'-phenylamino]-4,4'-diamine even though the metal oxide dopants possess deeper work functions compared to Mo(tfd)3. Higher charge generation efficiency results largely from the homogeneous dispersion of Mo(tfd)3 in the host. In contradistinction, the transmission electron microscopy analysis revealed a formation of metal oxide nanoclusters. This highlights the importance of homogeneous dispersion for an efficient doping.

Charge density on thin straight wire, revisited

NASA Astrophysics Data System (ADS)

Jackson, J. D.

2000-09-01

The question of the equilibrium linear charge density on a charged straight conducting "wire" of finite length as its cross-sectional dimension becomes vanishingly small relative to the length is revisited in our didactic presentation. We first consider the wire as the limit of a prolate spheroidal conductor with semi-minor axis a and semi-major axis c when a/c<<1. We then treat an azimuthally symmetric straight conductor of length 2c and variable radius r(z) whose scale is defined by a parameter a. A procedure is developed to find the linear charge density λ(z) as an expansion in powers of 1/Λ, where Λ≡ln(4c2/a2), beginning with a uniform line charge density λ0. We show, for this rather general wire, that in the limit Λ>>1 the linear charge density becomes essentially uniform, but that the tiny nonuniformity (of order 1/Λ) is sufficient to produce a tangential electric field (of order Λ0) that cancels the zeroth-order field that naively seems to belie equilibrium. We specialize to a right circular cylinder and obtain the linear charge density explicitly, correct to order 1/Λ2 inclusive, and also the capacitance of a long isolated charged cylinder, a result anticipated in the published literature 37 years ago. The results for the cylinder are compared with published numerical computations. The second-order correction to the charge density is calculated numerically for a sampling of other shapes to show that the details of the distribution for finite 1/Λ vary with the shape, even though density becomes constant in the limit Λ→∞. We give a second method of finding the charge distribution on the cylinder, one that approximates the charge density by a finite polynomial in z2 and requires the solution of a coupled set of linear algebraic equations. Perhaps the most striking general observation is that the approach to uniformity as a/c→0 is extremely slow.

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

NASA Technical Reports Server (NTRS)

Jensen, Eric J.; Thomas, Gary E.

1991-01-01

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

Laser ion source activities at Brookhaven National Laboratory

DOE PAGES

Kanesue, Takeshi; Okamura, Masahiro

2015-07-31

In Brookhaven National Laboratory (BNL), we have been developing laser ion sources for diverse accelerators. Tabletop Nd:YAG lasers with up to several Joules of energy are mainly used to create ablation plasmas for stable operations. The obtained charge states depend on laser power density and target species. Two types of ion extraction schemes, Direct Plasma Injection Scheme (DPIS) and conventional static extraction, are used depending on application. We optimized and select a suitable laser irradiation condition and a beam extraction scheme to meet the requirement of the following accelerator system. We have demonstrated to accelerate more than 5 x 10more » 10 of C 6+ ions using the DPIS. We successfully commissioned low charge ion beam provider to the user facilities in BNL. As a result, to achieve higher current, higher charge state and lower emittance, further studies will continue.« less

Adsorption and diffusion of mono, di, and trivalent ions on two-dimensional TiS2

NASA Astrophysics Data System (ADS)

Samad, Abdus; Shafique, Aamir; Shin, Young-Han

2017-04-01

A comparative study of the monovalent (Li, Na, and K) and multivalent (Be, Mg, Ca, and Al) metal ion adsorption and diffusion on an electronically semi-metallic two-dimensional nanosheet of 1T structured TiS2 is presented here to contribute to the search for abundant, cheap, and nontoxic ingredients for efficient rechargeable metal ion batteries. The total formation energy of the metal ion adsorption and the Bader charge analysis show that the divalent Mg and Ca ions can have a charge storage density double that of the monovalent Li, Na, and K ions, while the Be and Al ions form metallic clusters even at a low adsorption density because of their high bulk energies. The adsorption of Mg ions shows the lowest averaged open circuit voltage (0.13 V). The activation energy barriers for the diffusion of metal ions on the surface of the monolayer successively decrease from Li to K and Be to Ca. Mg and Ca, being divalent, are capable of storing a higher power density than Li while K and Na have a higher rate capability than the Li ions. Therefore, rechargeable Li ion batteries can be totally or partially replaceable by Mg ion batteries, where high power density and high cell voltage are required, while the abundant, cheap, and fast Na ions can be used for green grid applications.

First results from the PHOBOS experiment at RHIC

NASA Astrophysics Data System (ADS)

Wuosmaa, A. H.; Back, B. B.; Baker, M. D.; Barton, D. S.; Basilev, S.; Bates, B. D.; Baum, R.; Betts, R. R.; Białas, A.; Bindel, R.; Bogucki, W.; Budzanowski, A.; Busza, W.; Carroll, A.; Ceglia, M.; Chang, Y.-H.; Chen, A. E.; Coghen, T.; Conner, C.; Czyz, W.; Dabrowski, B.; Decowski, M. P.; Despet, M.; Fita, P.; Fitch, J.; Friedl, M.; Galuska, K.; Ganz, R.; Garcia, E.; George, N.; Godlewski, J.; Gomes, C.; Griesmayer, E.; Gulbrandsen, K.; Gushue, S.; Halik, J.; Halliwell, C.; Haridas, P.; Hayes, A.; Heintzelman, G. A.; Henderson, C.; Hollis, R.; Hołynski, R.; Holzman, B.; Johnson, E.; Kane, J.; Katzy, J.; Kita, W.; Kotuła, J.; Kraner, H.; Kucewicz, W.; Kulinich, P.; Law, C.; Lemler, M.; Ligocki, J.; Lin, W. T.; Manly, S.; McCleod, D.; Michałowski, J.; Mignerey, A.; Mülmenstädt, J.; Neal, M.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Patel, M.; Pernegger, H.; Plesko, M.; Reed, C.; Remsberg, L. P.; Reuter, M.; Roland, C.; Roland, G.; Ross, D.; Rosenberg, L.; Ryan, J.; Sanzgiri, A.; Sarin, P.; Sawicki, P.; Scaduto, J.; Shea, J.; Sinacore, J.; Skulski, W.; Steadman, S. G.; Stephans, G. S. F.; Steinberg, P.; Straczek, A.; Stodulski, M.; Strek, M.; Stopa, Z.; Sukhanov, A.; Surowiecka, K.; Tang, J.-L.; Teng, R.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Wadsworth, B.; Wolfs, F. L. H.; Wosiek, B.; Wozniak, K.; Wuosmaa, A. H.; Wysłouch, B.; Zalewski, K.; Zychowski, P.

2001-07-01

The PHOBOS experiment at RHIC has measured the charged-particle density dN/dη at mid-rapidity for central Au+Au collisions at center of mass energies of √sNN =56, and 130 GeV. We deduce that dN/dη=408±12(stat)±30(syst) and 555±12(stat)±35(syst) for collision energies of 56 GeV and 130 GeV, respectively. These numbers suggest energy densities that are some 70% higher than have been achieved in any heavy-ion collisions previously studied, and also 25-40% higher than nucleon-nucleon collisions at comparable center of mass energies.

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

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

Oda, Tetsuji; Takashima, Kazunori; Ichiyama, Shinichiro

1995-12-31

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

Space charge inhibition effect of nano-Fe{sub 3}O{sub 4} on improvement of impulse breakdown voltage of transformer oil based on improved Kerr optic measurements

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

Yang, Qing, E-mail: yangqing@cqu.edu.cn; Yu, Fei; Sima, Wenxia

Transformer oil-based nanofluids (NFs) with 0.03 g/L Fe{sub 3}O{sub 4} nanoparticle content exhibit 11.2% higher positive impulse breakdown voltage levels than pure transformer oils. To study the effects of the Fe{sub 3}O{sub 4} nanoparticles on the space charge in transformer oil and to explain why the nano-modified transformer oil exhibits improved impulse breakdown voltage characteristics, the traditional Kerr electro-optic field mapping technique is improved by increasing the length of the parallel-plate electrodes and by using a photodetector array as a high light sensitivity device. The space charge distributions of pure transformer oil and of NFs containing Fe{sub 3}O{sub 4} nanoparticlesmore » can be measured using the improved Kerr electro-optic field mapping technique. Test results indicate a significant reduction in space charge density in the transformer oil-based NFs with the Fe{sub 3}O{sub 4} nanoparticles. The fast electrons are captured by the nanoparticles and are converted into slow-charged particles in the NFs, which then reduce the space charge density and result in a more uniform electric field distribution. Streamer propagation in the NFs is also obstructed, and the breakdown strengths of the NFs under impulse voltage conditions are also improved.« 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.

Evaluation of the constant potential method in simulating electric double-layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Yang, Yang; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2014-11-01

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO4-acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of "inner-sphere adsorbed" Li+ ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li+ ions to the electrode surface.

Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution.

PubMed

Li, Zifeng; Van Dyk, Antony K; Fitzwater, Susan J; Fichthorn, Kristen A; Milner, Scott T

2016-01-19

Charged particles in aqueous suspension form an electrical double layer at their surfaces, which plays a key role in suspension properties. For example, binder particles in latex paint remain suspended in the can because of repulsive forces between overlapping double layers. Existing models of the double layer assume sharp interfaces bearing fixed uniform charge, and so cannot describe aqueous binder particle surfaces, which are soft and diffuse, and bear mobile charge from ionic surfactants as well as grafted multivalent oligomers. To treat this industrially important system, we use atomistic molecular dynamics simulations to investigate a structurally realistic model of commercial binder particle surfaces, informed by extensive characterization of particle synthesis and surface properties. We determine the interfacial profiles of polymer, water, bound and free ions, from which the charge density and electrostatic potential can be calculated. We extend the traditional definitions of the inner and outer Helmholtz planes to our diffuse interfaces. Beyond the Stern layer, the simulated electrostatic potential is well described by the Poisson-Boltzmann equation. The potential at the outer Helmholtz plane compares well to the experimental zeta potential. We compare particle surfaces bearing two types of charge groups, ionic surfactant and multivalent oligomers, with and without added salt. Although the bare charge density of a surface bearing multivalent oligomers is much higher than that of a surfactant-bearing surface at realistic coverage, greater counterion condensation leads to similar zeta potentials for the two systems.

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

PubMed Central

2017-01-01

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

Symmetric supercapacitor: Sulphurized graphene and ionic liquid.

PubMed

Shaikh, Jasmin S; Shaikh, Navajsharif S; Kharade, Rohini; Beknalkar, Sonali A; Patil, Jyoti V; Suryawanshi, Mahesh P; Kanjanaboos, Pongsakorn; Hong, Chang Kook; Kim, Jin Hyeok; Patil, Pramod S

2018-10-01

Symmetric supercapacitor is advanced over simple supercapacitor device due to their stability over a large potential window and high energy density. Graphene is a desired candidate for supercapacitor application since it has a high surface area, good electronic conductivity and high electro chemical stability. There is a pragmatic use of ionic liquid electrolyte for supercapacitor due to its stability over a large potential window, good ionic conductivity and eco-friendly nature. For high performance supercapacitor, the interaction between ionic liquid electrolyte and graphene are crucial for better charge transportation. In respect of this, a three-dimensional (3D) nanoporous honeycomb shaped sulfur embedded graphene (S-graphene) has been synthesized by simple chemical method. Here, the fabrication of high performance symmetric supercapacitor is done by using S-graphene as an electrode and [BMIM-PF 6 ] as an electrolyte. The particular architecture of S-graphene benefited to reduce the ion diffusion resistance, providing the large surface area for charge transportation and efficient charge storage. The S-graphene and ionic liquid-based symmetric supercapacitor device showed the large potential window of 3.2 V with high energy density 124 Wh kg -1 at 0.2 A g -1 constant applied current density. Furthermore, this device shows good cycling performance (stability) with a capacitive retention of 95% over 20,000 cycles at a higher current density of 2 A g -1 . Copyright © 2018 Elsevier Inc. All rights reserved.

Laser-driven relativistic electron dynamics in a cylindrical plasma channel

NASA Astrophysics Data System (ADS)

Geng, Pan-Fei; Lv, Wen-Juan; Li, Xiao-Liang; Tang, Rong-An; Xue, Ju-Kui

2018-03-01

The energy and trajectory of the electron, which is irradiated by a high-power laser pulse in a cylindrical plasma channel with a uniform positive charge and a uniform negative current, have been analyzed in terms of a single-electron model of direct laser acceleration. We find that the energy and trajectory of the electron strongly depend on the positive charge density, the negative current density, and the intensity of the laser pulse. The electron can be accelerated significantly only when the positive charge density, the negative current density, and the intensity of the laser pulse are in suitable ranges due to the dephasing rate between the wave and electron motion. Particularly, when their values satisfy a critical condition, the electron can stay in phase with the laser and gain the largest energy from the laser. With the enhancement of the electron energy, strong modulations of the relativistic factor cause a considerable enhancement of the electron transverse oscillations across the channel, which makes the electron trajectory become essentially three-dimensional, even if it is flat at the early stage of the acceleration. Project supported by the National Natural Science Foundation of China (Grant Nos. 11475027, 11765017, 11764039, 11305132, and 11274255), the Natural Science Foundation of Gansu Province, China (Grant No. 17JR5RA076), and the Scientific Research Project of Gansu Higher Education, China (Grant No. 2016A-005).

Origin of the different transport properties of electron and hole polarons in an ambipolar polyselenophene-based conjugated polymer

NASA Astrophysics Data System (ADS)

Chen, Zhuoying; Bird, Matthew; Lemaur, Vincent; Radtke, Guillaume; Cornil, Jérôme; Heeney, Martin; McCulloch, Iain; Sirringhaus, Henning

2011-09-01

Understanding the mechanisms limiting ambipolar transport in conjugated polymer field-effect transistors (FETs) is of both fundamental and practical interest. Here, we present a systematic study comparing hole and electron charge transport in an ambipolar conjugated polymer, semicrystalline poly(3,3''-di-n-decylterselenophene) (PSSS). Starting from a detailed analysis of the device characteristics and temperature/charge-density dependence of the mobility, we interpret the difference between hole and electron transport through both the Vissenberg-Matters and the mobility-edge model. To obtain microscopic insight into the quantum mechanical wave function of the charges at a molecular level, we combine charge modulation spectroscopy (CMS) measuring the charge-induced absorption signatures from positive and negative polarons in these ambipolar FETs with corresponding density functional theory (DFT) calculations. We observe a significantly higher switch-on voltage for electrons than for holes due to deep electron trap states, but also a higher activation energy of the mobility for mobile electrons. The CMS spectra reveal that the electrons that remain mobile and contribute to the FET current have a wave function that is more localized onto a single polymer chain than that of holes, which is extended over several polymer chains. We interpret this as evidence that the transport properties of the mobile electrons in PSSS are still affected by the presence of deep electron traps. The more localized electron state could be due to the mobile electrons interacting with shallow trap states in the vicinity of a chemical, potentially water-related, impurity that might precede the capture of the electron into a deeply trapped state.

Electron dynamics inside a vacuum tube diode through linear differential equations

NASA Astrophysics Data System (ADS)

González, Gabriel; Orozco, Fco. Javier González; Orozco

2014-04-01

In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

In-flight calibration of mesospheric rocket plasma probes

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

Havnes, Ove; University Studies Svalbard; Hartquist, Thomas W.

Many effects and factors can influence the efficiency of a rocket plasma probe. These include payload charging, solar illumination, rocket payload orientation and rotation, and dust impact induced secondary charge production. As a consequence, considerable uncertainties can arise in the determination of the effective cross sections of plasma probes and measured electron and ion densities. We present a new method for calibrating mesospheric rocket plasma probes and obtaining reliable measurements of plasma densities. This method can be used if a payload also carries a probe for measuring the dust charge density. It is based on that a dust probe's effectivemore » cross section for measuring the charged component of dust normally is nearly equal to its geometric cross section, and it involves the comparison of variations in the dust charge density measured with the dust detector to the corresponding current variations measured with the electron and/or ion probes. In cases in which the dust charge density is significantly smaller than the electron density, the relation between plasma and dust charge density variations can be simplified and used to infer the effective cross sections of the plasma probes. We illustrate the utility of the method by analysing the data from a specific rocket flight of a payload containing both dust and electron probes.« less

In-flight calibration of mesospheric rocket plasma probes.

PubMed

Havnes, Ove; Hartquist, Thomas W; Kassa, Meseret; Morfill, Gregor E

2011-07-01

Many effects and factors can influence the efficiency of a rocket plasma probe. These include payload charging, solar illumination, rocket payload orientation and rotation, and dust impact induced secondary charge production. As a consequence, considerable uncertainties can arise in the determination of the effective cross sections of plasma probes and measured electron and ion densities. We present a new method for calibrating mesospheric rocket plasma probes and obtaining reliable measurements of plasma densities. This method can be used if a payload also carries a probe for measuring the dust charge density. It is based on that a dust probe's effective cross section for measuring the charged component of dust normally is nearly equal to its geometric cross section, and it involves the comparison of variations in the dust charge density measured with the dust detector to the corresponding current variations measured with the electron and/or ion probes. In cases in which the dust charge density is significantly smaller than the electron density, the relation between plasma and dust charge density variations can be simplified and used to infer the effective cross sections of the plasma probes. We illustrate the utility of the method by analysing the data from a specific rocket flight of a payload containing both dust and electron probes.

Environment-Modulated Crystallization of Cu2O and CuO Nanowires by Electrospinning and Their Charge Storage Properties.

PubMed

Harilal, Midhun; G Krishnan, Syam; Pal, Bhupender; Reddy, M Venkatashamy; Ab Rahim, Mohd Hasbi; Yusoff, Mashitah Mohd; Jose, Rajan

2018-02-06

This article reports the synthesis of cuprous oxide (Cu 2 O) and cupric oxide (CuO) nanowires by controlling the calcination environment of electrospun polymeric nanowires and their charge storage properties. The Cu 2 O nanowires showed higher surface area (86 m 2 g -1 ) and pore size than the CuO nanowires (36 m 2 g -1 ). Electrochemical analysis was carried out in 6 M KOH, and both the electrodes showed battery-type charge storage mechanism. The electrospun Cu 2 O electrodes delivered high discharge capacity (126 mA h g -1 ) than CuO (72 mA h g -1 ) at a current density of 2.4 mA cm -2 . Electrochemical impedance spectroscopy measurements show almost similar charge-transfer resistance in Cu 2 O (1.2 Ω) and CuO (1.6 Ω); however, Cu 2 O showed an order of magnitude higher ion diffusion. The difference in charge storage between these electrodes is attributed to the difference in surface properties and charge kinetics at the electrode. The electrode also shows superior cyclic stability (98%) and Coulombic efficiency (98%) after 5000 cycles. Therefore, these materials could be acceptable choices as a battery-type or pseudocapacitive electrode in asymmetric supercapacitors.

Tunable High-Intensity Electron Bunch Train Production Based on Nonlinear Longitudinal Space Charge Oscillation

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Yan, Lixin; Du, Yingchao; Zhou, Zheng; Su, Xiaolu; Zheng, Lianmin; Wang, Dong; Tian, Qili; Wang, Wei; Shi, Jiaru; Chen, Huaibi; Huang, Wenhui; Gai, Wei; Tang, Chuanxiang

2016-05-01

High-intensity trains of electron bunches with tunable picosecond spacing are produced and measured experimentally with the goal of generating terahertz (THz) radiation. By imposing an initial density modulation on a relativistic electron beam and controlling the charge density over the beam propagation, density spikes of several-hundred-ampere peak current in the temporal profile, which are several times higher than the initial amplitudes, have been observed for the first time. We also demonstrate that the periodic spacing of the bunch train can be varied continuously either by tuning launching phase of a radio-frequency gun or by tuning the compression of a downstream magnetic chicane. Narrow-band coherent THz radiation from the bunch train was also measured with μ J -level energies and tunable central frequency of the spectrum in the range of ˜0.5 to 1.6 THz. Our results pave the way towards generating mJ-level narrow-band coherent THz radiation and driving high-gradient wakefield-based acceleration.

Tunable High-Intensity Electron Bunch Train Production Based on Nonlinear Longitudinal Space Charge Oscillation

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

Zhang, Zhen; Yan, Lixin; Du, Yingchao

2016-05-05

High-intensity trains of electron bunches with tunable picosecond spacing are produced and measured experimentally with the goal of generating terahertz (THz) radiation. By imposing an initial density modulation on a relativistic electron beam and controlling the charge density over the beam propagation, density spikes of several-hundred-ampere peak current in the temporal profile, which are several times higher than the initial amplitudes, have been observed for the first time. We also demonstrate that the periodic spacing of the bunch train can be varied continuously either by tuning launching phase of a radiofrequency gun or by tuning the compression of a downstreammore » magnetic chicane. Narrow-band coherent THz radiation from the bunch train was also measured with μJ-level energies and tunable central frequency of the spectrum in the range of ~0.5 to 1.6 THz. Our results pave the way towards generating mJ-level narrow-band coherent THz radiation and driving high-gradient wakefield-based acceleration.« less

Trains of electron micro-bunches in plasma wake-field acceleration

NASA Astrophysics Data System (ADS)

Lécz, Zsolt; Andreev, Alexander; Konoplev, Ivan; Seryi, Andrei; Smith, Jonathan

2018-07-01

Plasma-based charged particle accelerators have been intensively investigated in the past three decades due to their capability to open up new horizons in accelerator science and particle physics yielding electric field accelerating gradient more than three orders of magnitudes higher than in conventional devices. At the current stage the most advanced and reliable mechanism for accelerating electrons is based on the propagation of an intense laser pulse or a relativistic electron beam in a low density gaseous target. In this paper we concentrate on the electron beam-driven plasma wake-field acceleration and demonstrate using 3D PiC simulations that a train of electron micro-bunches with ∼10 fs period can be generated behind the driving beam propagating in a density down-ramp. We will discuss the conditions and properties of the micro-bunches generated aiming at understanding and study of multi-bunch mechanism of injection. It is show that the periodicity and duration of micro-bunches can be controlled by adjusting the plasma density gradient and driving beam charge.

Wet oxidation of GeSi strained layers by rapid thermal processing

NASA Astrophysics Data System (ADS)

Nayak, D. K.; Kamjoo, K.; Park, J. S.; Woo, J. C. S.; Wang, K. L.

1990-07-01

A cold-wall rapid thermal processor is used for the wet oxidation of the commensurately grown GexSi1-x layers on Si substrates. The rate of oxidation of the GexSi1-x layer is found to be significantly higher than that of pure Si, and the oxidation rate increases with the increase in the Ge content in GexSi1-x layer. The oxidation rate of GexSi1-x appears to decrease with increasing oxidation time for the time-temperature cycles considered here. Employing high-frequency and quasi-static capacitance-voltage measurements, it is found that a fixed negative oxide charge density in the range of 1011- 1012/cm2 and the interface trap level density (in the mid-gap region) of about 1012/cm2 eV are present. Further, the density of this fixed interface charge at the SiO2/GeSi interface is found to increase with the Ge concentration in the commensurately grown GeSi layers.

Near-field control and imaging of free charge carrier variations in GaN nanowires

NASA Astrophysics Data System (ADS)

Berweger, Samuel; Blanchard, Paul T.; Brubaker, Matt D.; Coakley, Kevin J.; Sanford, Norman A.; Wallis, Thomas M.; Bertness, Kris A.; Kabos, Pavel

2016-02-01

Despite their uniform crystallinity, the shape and faceting of semiconducting nanowires (NWs) can give rise to variations in structure and associated electronic properties. Here, we develop a hybrid scanning probe-based methodology to investigate local variations in electronic structure across individual n-doped GaN NWs integrated into a transistor device. We perform scanning microwave microscopy (SMM), which we combine with scanning gate microscopy to determine the free-carrier SMM signal contribution and image local charge carrier density variations. In particular, we find significant variations in free carriers across NWs, with a higher carrier density at the wire facets. By increasing the local carrier density through tip-gating, we find that the tip injects current into the NW with strongly localized current when positioned over the wire vertices. These results suggest that the strong variations in electronic properties observed within NWs have significant implications for device design and may lead to new paths to optimization.

Novel Approach to Evaluation of Charging on Semiconductor Surface by Noncontact, Electrode-Free Capacitance/Voltage Measurement

NASA Astrophysics Data System (ADS)

Hirae, Sadao; Kohno, Motohiro; Okada, Hiroshi; Matsubara, Hideaki; Nakatani, Ikuyoshi; Kusuda, Tatsufumi; Sakai, Takamasa

1994-04-01

This paper describes a novel approach to the quantitative characterization of semiconductor surface charging caused by plasma exposures and ion implantations. The problems in conventional evaluation of charging are also discussed. Following the discussions above, the necessity of unified criteria is suggested for efficient development of systems or processes without charging damage. Hence, the charging saturation voltage between a top oxide surface and substrate, V s, and the charging density per unit area per second, ρ0, should be taken as criteria of charging behavior, which effectively represent the charging characteristics of both processes. The unified criteria can be obtained from the exposure time dependence of a net charging density on the thick field oxide. In order to determine V s and ρ0, the analysis using the C-V curve measured in a noncontact method with the metal-air-insulator-semiconductor (MAIS) technique is employed. The total space-charge density in oxide and its centroid can be determined at the same time by analyzing the flat-band voltage (V fb) of the MAIS capacitor as a function of the air gap. The net charge density can be obtained by analyzing the difference between the total space-charge density in oxide before and after charging. Finally, it is shown that charge damage of the large area metal-oxide-semiconductor (MOS) capacitor can be estimated from both V s and ρ0 which are obtained from results for a thick field oxide implanted with As+ and exposed to oxygen plasma.

Poisson-Boltzmann theory of the charge-induced adsorption of semi-flexible polyelectrolytes.

PubMed

Ubbink, Job; Khokhlov, Alexei R

2004-03-15

A model is suggested for the structure of an adsorbed layer of a highly charged semi-flexible polyelectrolyte on a weakly charged surface of opposite charge sign. The adsorbed phase is thin, owing to the effective reversal of the charge sign of the surface upon adsorption, and ordered, owing to the high surface density of polyelectrolyte strands caused by the generally strong binding between polyelectrolyte and surface. The Poisson-Boltzmann equation for the electrostatic interaction between the array of adsorbed polyelectrolytes and the charged surface is solved for a cylindrical geometry, both numerically, using a finite element method, and analytically within the weak curvature limit under the assumption of excess monovalent salt. For small separations, repulsive surface polarization and counterion osmotic pressure effects dominate over the electrostatic attraction and the resulting electrostatic interaction curve shows a minimum at nonzero separations on the Angstrom scale. The equilibrium density of the adsorbed phase is obtained by minimizing the total free energy under the condition of equality of chemical potential and osmotic pressure of the polyelectrolyte in solution and in the adsorbed phase. For a wide range of ionic conditions and charge densities of the charged surface, the interstrand separation as predicted by the Poisson-Boltzmann model and the analytical theory closely agree. For low to moderate charge densities of the adsorbing surface, the interstrand spacing decreases as a function of the charge density of the charged surface. Above about 0.1 M excess monovalent salt, it is only weakly dependent on the ionic strength. At high charge densities of the adsorbing surface, the interstrand spacing increases with increasing ionic strength, in line with the experiments by Fang and Yang [J. Phys. Chem. B 101, 441 (1997)]. (c) 2004 American Institute of Physics.

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

PubMed

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

2013-06-18

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

Numerical Simulations of Flow Separation Control in Low-Pressure Turbines using Plasma Actuators

NASA Technical Reports Server (NTRS)

Suzen, Y. B.; Huang, P. G.; Ashpis, D. E.

2007-01-01

A recently introduced phenomenological model to simulate flow control applications using plasma actuators has been further developed and improved in order to expand its use to complicated actuator geometries. The new modeling approach eliminates the requirement of an empirical charge density distribution shape by using the embedded electrode as a source for the charge density. The resulting model is validated against a flat plate experiment with quiescent environment. The modeling approach incorporates the effect of the plasma actuators on the external flow into Navier Stokes computations as a body force vector which is obtained as a product of the net charge density and the electric field. The model solves the Maxwell equation to obtain the electric field due to the applied AC voltage at the electrodes and an additional equation for the charge density distribution representing the plasma density. The new modeling approach solves the charge density equation in the computational domain assuming the embedded electrode as a source therefore automatically generating a charge density distribution on the surface exposed to the flow similar to that observed in the experiments without explicitly specifying an empirical distribution. The model is validated against a flat plate experiment with quiescent environment.

Genesis of charge orders in high temperature superconductors

PubMed Central

Tu, Wei-Lin; Lee, Ting-Kuo

2016-01-01

One of the most puzzling facts about cuprate high-temperature superconductors in the lightly doped regime is the coexistence of uniform superconductivity and/or antiferromagnetism with many low-energy charge-ordered states in a unidirectional charge density wave or a bidirectional checkerboard structure. Recent experiments have discovered that these charge density waves exhibit different symmetries in their intra-unit-cell form factors for different cuprate families. Using a renormalized mean-field theory for a well-known, strongly correlated model of cuprates, we obtain a number of charge-ordered states with nearly degenerate energies without invoking special features of the Fermi surface. All of these self-consistent solutions have a pair density wave intertwined with a charge density wave and sometimes a spin density wave. Most of these states vanish in the underdoped regime, except for one with a large d-form factor that vanishes at approximately 19% doping of the holes, as reported by experiments. Furthermore, these states could be modified to have a global superconducting order, with a nodal-like density of states at low energy. PMID:26732076

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

NASA Astrophysics Data System (ADS)

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

2010-02-01

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

Estradiol-loaded PLGA nanoparticles for improving low bone mineral density of cancellous bone caused by osteoporosis: Application of enhanced charged nanoparticles with iontophoresis.

PubMed

Takeuchi, Issei; Kobayashi, Shiori; Hida, Yukari; Makino, Kimiko

2017-07-01

Postmenopausal osteoporosis among older women, which occurs by an ovarian hormone deficiency, is one of the major public health problems. 17 β-estradiol (E2) is used to prevent and treat this disease as a drug of hormone replacement therapy. In oral administration, E2 is significantly affected by first-pass hepatic metabolism, and high dose administration must be needed to obtain drug efficacy. Therefore, alternative administration route is needed, and we have focused on the transdermal drug delivery system. In this study, we have prepared E2-loaded poly(DL-lactide-co-glycolide) (PLGA) nanoparticles for osteoporosis by using a combination of an antisolvent diffusion method with preferential solvation. The average particle diameter of the nanoparticles was 110.0±41.0nm and the surface charge number density was 82 times higher than that of conventional E2-loaded PLGA nanoparticles. Therapeutic evaluation of E2-loaded PLGA nanoparticles was carried out using ovariectomized female rats. Therapeutic efficacy was evaluated to measure bone mineral density of cancellous bone using an X-ray CT system. When the E2-loaded PLGA nanoparticles were administrated once a week, bone mineral density was significantly higher than that of the non-treated group at 60days after the start of treatment. Also, in the group administered this nanoparticle twice a week, the bone mineral density increased significantly at 45days after the start of treatment. From these results, it was revealed that E2-loaded PLGA nanoparticles with iontophoresis were useful to recover bone mineral density of cancellous bone, and it was also suggested that they extend the dosing interval of E2. Copyright © 2017 Elsevier B.V. All rights reserved.

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

PubMed

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

2017-12-15

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Electrochemical characterization of high frequency stimulation electrodes: role of electrode material and stimulation parameters on electrode polarization

NASA Astrophysics Data System (ADS)

Ghazavi, Atefeh; Cogan, Stuart F.

2018-06-01

Objective. With recent interest in kilohertz frequency electrical stimulation for nerve conduction block, understanding the electrochemistry and role of electrode material is important for assessing the safety of these stimulus protocols. Here we describe an approach to determining electrode polarization in response to continuous kilohertz frequency sinusoidal current waveforms. We have also investigated platinum, iridium oxide, and titanium nitride as coatings for high frequency electrodes. The current density distribution at 50 kHz at the electrode–electrolyte interface was also modeled to demonstrate the importance of the primary current distribution in supporting charge injection at high frequencies. Approach. We determined electrode polarization in response to sinusoidal currents with frequencies in the 1–50 kHz range and current amplitudes from 100 to 500 µA and 1–5 mA, depending on the electrode area. The current density distribution at the interface was modeled using the finite element method (FEM). Main results. At low frequencies, 1–5 kHz, polarization on the platinum electrode was significant, exceeding the water oxidation potential for high amplitude (5 mA) waveforms. At frequencies of 20 kHz or higher, the polarization was less than 300 mV from the electrode open circuit potential. The choice of electrode material did not play a significant role in electrode polarization at frequencies higher than 10 kHz. The current density distribution modeled at 50 kHz is non-uniform and this non-uniformity persists throughout charge delivery. Significance. At high frequencies (>10 kHz) electrode double-layer charging is the principal mechanism of charge-injection and selection of the electrode material has little effect on polarization, with platinum, iridium oxide, and titanium nitride exhibiting similar behavior. High frequency stimulation is dominated by a highly nonuniform primary current distribution.

Destruction of PAHs by X-Rays in circumnuclear regions of AGNs

NASA Astrophysics Data System (ADS)

Monfredini, T.; Wolff, W.; Boechat-Roberty, H. M.; Sales, D. A.; Pastoriza, M. G.

2017-07-01

Emission bands associated with PAH molecules are observed in the direction of some classes of AGNs like Seyfert 2, LINERs and obscured quasars (e.g. Kaneda et al., 2008, Sansigre et al., 2008 and Sales et al. 2013). The molecular stability in these environments suggest the presence of very dense gas (˜ 1023-24 cm-2) to shield the cloud of PAHs against X-ray radiation (Voit, 1992, Tielens, 2011, Sales et al., 2013). We examined the photochemistry of simple PAHs: naphtalene (C10H8), anthracene (C14H10), methyl-anthracene (C15H12) and pyrene (C16H10) at the photon energies of 275 eV, 310 eV, 1900 eV and 2500 eV in order to apply the findings at the AGN scenario. The absolute single and double photoionization and photodissociation cross sections were determined for each molecule at each energy. Their ionization and destruction induced by X-rays were examined in the conditions of the circumnuclear region of NGC 1808, a Seyfert 2 galaxy, where PAH emission was detected at 26 pc from the central object (Sales et al., 2013). It was verified the higher photostability of PAHs without functional groups attached. At higher photon energies, the results suggest a higher production yield of double charged PAHs in comparision with the single charged ones (e.g., 2 × higher for double ionized naphtalene at 2500 eV). The production of double charged molecules increase with the size of the molecules. We also discuss a minimum formation rate of PAH to balance the photodestruction rate and maintain a minimum density for their detection (e.g. 4,0× 10-7 M⊙ year-1 for a column density NH of 1023 cm-2 at 26 pc).

Ignitor with stable low-energy thermite igniting system

DOEpatents

Kelly, Michael D.; Munger, Alan C.

1991-02-05

A stable compact low-energy igniting system in an ignitor utilizes two components, an initiating charge and an output charge. The initiating charge is a thermite in ultra-fine powder form compacted to 50-70% of theoretical maximum density and disposed in a cavity of a header of the ignitor adjacent to an electrical ignition device, or bridgewire, mounted in the header cavity. The initiating charge is ignitable by operation of the ignition device in a hot-wire mode. The output charge is a thermite in high-density consoladated form compacted to 90-99% of theoretical maximum density and disposed adjacent to the initiating charge on an opposite end thereof from the electrical ignition device and ignitable by the initiating charge. A sleeve is provided for mounting the output charge to the ignitor header with the initiating charge confined therebetween in the cavity.

Adsorption contributions of graphene to sodium ion storage performance

NASA Astrophysics Data System (ADS)

Fu, Hao; Xu, Zhanwei; Guan, Weiwei; Shen, Xuetao; Cao, Liyun; Huang, Jianfeng

2018-05-01

Graphene derivates, including graphite, graphene oxide (GO), and reduced graphene oxide (rGO), are employed as sodium ion battery anodes to investigate the effect of adsorption reactions on their electrochemical performance. GO and rGO exhibit the reversible capacity of 230, 192 mAh g‑1 at a low current density of 100 mA g‑1. However, when tested at higher current densities of 200, 500, and 1000 mA g‑1, the GO electrodes deliver 136, 76, and 38 mAh g‑1, respectively. As a comparison, rGO exhibits capacity as high as 168, 133, and 117 mAh g‑1 at the same conditions—23.5%, 75.0%, and 207.9% higher, respectively, than the capacities of GO. These analyses, based on the cyclic voltammetry curves, discharge/charge voltage profiles, rate and cycle performance, as well as infrared spectroscopy analysis, show the contributions of the capacity from reversible physical and chemical adsorption. The main behavior type of rGO is physical adsorption, which meets the requirements of the fast charge/discharge process, while the predominant behavior of GO is chemical adsorption.

Restoring interlayer Josephson coupling in La 1.885 Ba 0.115 CuO 4 by charge transfer melting of stripe order

DOE PAGES

Khanna, V.; Mankowsky, R.; Petrich, M.; ...

2016-06-30

Here, we show that disruption of charge-density-wave (stripe) order by charge transfer excitation, enhances the superconducting phase rigidity in La 1.885Ba 0.115CuO 4. Time-resolved resonant soft x-ray diffraction demonstrates that charge order melting is prompt following near-infrared photoexcitation whereas the crystal structure remains intact for moderate fluences. THz time-domain spectroscopy reveals that, for the first 2 ps following photoexcitation, a new Josephson plasma resonance edge, at higher frequency with respect to the equilibrium edge, is induced indicating enhanced superconducting interlayer coupling. Furthermore, the fluence dependence of the charge-order melting and the enhanced superconducting interlayer coupling are correlated with a saturationmore » limit of ~0.5mJ/cm 2. When using a combination of x-ray and optical spectroscopies we establish a hierarchy of timescales between enhanced superconductivity, melting of charge order, and rearrangement of the crystal structure.« less

Restoring interlayer Josephson coupling in La 1.885 Ba 0.115 CuO 4 by charge transfer melting of stripe order

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

Khanna, V.; Mankowsky, R.; Petrich, M.

Here, we show that disruption of charge-density-wave (stripe) order by charge transfer excitation, enhances the superconducting phase rigidity in La 1.885Ba 0.115CuO 4. Time-resolved resonant soft x-ray diffraction demonstrates that charge order melting is prompt following near-infrared photoexcitation whereas the crystal structure remains intact for moderate fluences. THz time-domain spectroscopy reveals that, for the first 2 ps following photoexcitation, a new Josephson plasma resonance edge, at higher frequency with respect to the equilibrium edge, is induced indicating enhanced superconducting interlayer coupling. Furthermore, the fluence dependence of the charge-order melting and the enhanced superconducting interlayer coupling are correlated with a saturationmore » limit of ~0.5mJ/cm 2. When using a combination of x-ray and optical spectroscopies we establish a hierarchy of timescales between enhanced superconductivity, melting of charge order, and rearrangement of the crystal structure.« less

Conversion of spin current into charge current in a topological insulator: Role of the interface

NASA Astrophysics Data System (ADS)

Dey, Rik; Prasad, Nitin; Register, Leonard F.; Banerjee, Sanjay K.

2018-05-01

Three-dimensional spin current density injected onto the surface of a topological insulator (TI) produces a two-dimensional charge current density on the surface of the TI, which is the so-called inverse Edelstein effect (IEE). The ratio of the surface charge current density on the TI to the spin current density injected across the interface defined as the IEE length was shown to be exactly equal to the mean free path in the TI determined to be independent of the electron transmission rate across the interface [Phys. Rev. B 94, 184423 (2016), 10.1103/PhysRevB.94.184423]. However, we find that the transmission rate across the interface gives a nonzero contribution to the transport relaxation rate in the TI as well as to the effective IEE relaxation rate (over and above any surface hybridization effects), and the IEE length is always less than the original mean free path in the TI without the interface. We show that both the IEE relaxation time and the transport relaxation time in the TI are modified by the interface transmission time. The correction becomes significant when the transmission time across the interface becomes comparable to or less than the original momentum scattering time in the TI. This correction is similar to experimental results in Rashba electron systems in which the IEE relaxation time was found shorter in the case of direct interface with metal in which the interface transmission rate will be much higher, compared to interfaces incorporating insulating oxides. Our results indicate the continued importance of the interface to obtain a better spin-to-charge current conversion and a limitation to the conversion efficiency due to the quality of the interface.

Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

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

Wu, Qinghe; Zhao, Donglin; Goldey, Matthew B.

Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB showsmore » a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer states and/or facilitate charge transport. Thus, higher electron mobility and higher charge dissociation probabilities under J(sc) condition were observed in blend films of TPB:PTB7-Th and TPSe:PTB7-Th than those in TPC:PTB7Th and TPSi:PTB7-Th blend films. As a result, the J(sc) and fill factor values of 15.02 mA/cm(2), 0.58 and 14.36 mA/cm(2), 0.55 for TPB- and TPSe-based solar cell are observed, whereas those for TPC and TPSi are 11.55 mA/cm2, 0.47 and 10.35 mA/cm(2), 0.42, respectively.« less

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

PubMed

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

2016-10-01

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

Development of high energy density electrical double layer capacitors

NASA Astrophysics Data System (ADS)

Devarajan, Thamarai selvi

Electrochemical Double Layer capacitors (EDLCs) have shown themselves as a viable energy storage alternative. EDLCs have high power density, faster charge/discharge, wide operating temperature and long cycle life compared to batteries since it stores charge by physical separation. Despites all their advantages, their low energy density stand as a bottleneck for capacitors. This research aims to increase the energy density of EDLC without compromising the power density. Energy is proportional to the square of cell voltage. Cell voltage is mainly dependent on electrolyte breakdown. Electrolytes also provide ions for charge separation and conduction. Therefore various electrolytes (Solutes and Solvents) which can give high concentration, solubility and decomposition potential were characterized in the first part of the research. In that study, a novel ionic liquid OPBF4 had higher capacitance and comparable voltage window compared to commercial TEABF4 in Acetonitrile. However, the increased polarity of the fixed ring O-atom and the ion-ion interaction in OPBF4 was responsible for lowering its conductivity. Oxygenated ionic compounds with alkyl groups had lower stability due to beta elimination between two electron withdrawing atoms. Volume based thermodynamics and quantum chemical calculations were used to calculate ion size, HOMO/LUMO energies, and free energy changes and establish relationship with capacitance, redox potential and melting points respectively. In addition free energy of fusion was used to predict the melting point. Ion size had correlation with capacitance due to compact double layer formation. Free energy changes did not explain the differences in melting point and predicted dielectric constant was inconsistent with the polarity. This is presumably due to using Van der Waals volume instead of crystal structure volume and insufficient incorporation of polarization term. The HOMO/LUMO energies gave direct relation between oxidation and reduction potential at 1mA/cm 2. A brief study on non-polar co-solvents for EDLC was studied. Among the solvents studied, fluorinated solvents had low melting point and viscosity due to incorporation of asymmetry. However, because of low dielectric constant, TEABF4 is insoluble and had to be mixed with other solvents. The mixed fluorinated solvents had slightly higher voltage window due to decreased donicity of lone pairs of electrons. The second approach to increasing energy density is to increase capacitance. Capacitance is mainly dependent on surface area and porosity of electrodes. Nanostructured materials which can offer multiple charge storage are currently of interest. Hence, novel NiSi nanotubes were studied as electrodes for supercapacitor applications. Silicon material has high capacity and these inert electrodes can enable higher capacitance by controlling the porosity and functional groups in specific electrolytes. The Silicon wafers were made porous by anodization using hydrofluoric acid. In order to improve the conductivity, the porous silicon was doped, then plated with Ni using electroless plating method and annealed to form nickel mono silicide. Gold was deposited on the back side of the electrode to enhance conductivity. Our porous NiSi electrodes gave capacitance of about 1185muF /cm2 in 0.5 M H 2SO4. Further investigation of oxide formation and modification of functional groups will help achieve higher capacitance.

Concentration specific and tunable photoresponse of bismuth vanadate functionalized hexagonal ZnO nanocrystals based photoanodes for photoelectrochemical application

NASA Astrophysics Data System (ADS)

Singh, Sonal; Ruhela, Aakansha; Rani, Sanju; Khanuja, Manika; Sharma, Rishabh

2018-02-01

In the present work, dual layer BiVO4/ZnO photoanode is instigated for photo-electrochemical (PEC) water splitting applications. Two different photocatalytic layers ZnO and BiVO4, reduces charge carrier recombination and charge transfer resistance at photoanode/electrolyte junction. The concentration-specific, tunable and without 'spike and overshoot' features, photocurrent density response is originated by varying BiVO4 concentration in the BiVO4/ZnO photoanode. The crystal structure of ZnO (hexagonal wurtzite structure) and BiVO4 (monoclinic scheelite structure) is confirmed by X-ray diffraction studies. The band gap of BiVO4/ZnO was estimated to be ca. 2.42 eV through Kubler-Munk function F(R∞) using diffuse reflectance spectroscopy. Electrochemical behavior of samples was analyzed with photocurrent measurements, electrochemical impedance, Mott-Schottky plots, bulk separation efficiency and surface transfer efficiency. The maximum photocurrent density of BiVO4/ZnO photoanode was found to be 2.3 times higher than pristine ZnO sample.0.038 M BiVO4/ZnO exhibited the highest separation efficiency of 72% and surface transfer efficiency of 64.7% at +1.23 V vs. RHE. Mott-Schottky study revealed the maximum charge carrier density in the same sample.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

PubMed

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

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

High-Energy-Density Electrolytic Capacitors

NASA Technical Reports Server (NTRS)

Yen, Shiao-Ping S.; Lewis, Carol R.

1993-01-01

Reductions in weight and volume make new application possible. Supercapacitors and improved ultracapacitors advanced electrolytic capacitors developed for use as electric-load-leveling devices in such applications as electric vehicle propulsion systems, portable power tools, and low-voltage pulsed power supplies. One primary advantage: offer power densities much higher than storage batteries. Capacitors used in pulse mode, with short charge and discharge times. Derived from commercially available ultracapacitors. Made of lightweight materials; incorporate electrode/electrolyte material systems capable of operation at voltages higher than previous electrode/electrolyte systems. By use of innovative designs and manufacturing processes, made in wide range of rated capacitances and in rated operating potentials ranging from few to several hundred volts.

Robust statistical reconstruction for charged particle tomography

DOEpatents

Schultz, Larry Joe; Klimenko, Alexei Vasilievich; Fraser, Andrew Mcleod; Morris, Christopher; Orum, John Christopher; Borozdin, Konstantin N; Sossong, Michael James; Hengartner, Nicolas W

2013-10-08

Systems and methods for charged particle detection including statistical reconstruction of object volume scattering density profiles from charged particle tomographic data to determine the probability distribution of charged particle scattering using a statistical multiple scattering model and determine a substantially maximum likelihood estimate of object volume scattering density using expectation maximization (ML/EM) algorithm to reconstruct the object volume scattering density. The presence of and/or type of object occupying the volume of interest can be identified from the reconstructed volume scattering density profile. The charged particle tomographic data can be cosmic ray muon tomographic data from a muon tracker for scanning packages, containers, vehicles or cargo. The method can be implemented using a computer program which is executable on a computer.

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

ERIC Educational Resources Information Center

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

2012-01-01

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

Microscopic gate-modulation imaging of charge and field distribution in polycrystalline organic transistors

NASA Astrophysics Data System (ADS)

Matsuoka, Satoshi; Tsutsumi, Jun'ya; Kamata, Toshihide; Hasegawa, Tatsuo

2018-04-01

In this work, a high-resolution microscopic gate-modulation imaging (μ-GMI) technique is successfully developed to visualize inhomogeneous charge and electric field distributions in operating organic thin-film transistors (TFTs). We conduct highly sensitive and diffraction-limit gate-modulation sensing for acquiring difference images of semiconducting channels between at gate-on and gate-off states that are biased at an alternate frequency of 15 Hz. As a result, we observe unexpectedly inhomogeneous distribution of positive and negative local gate-modulation (GM) signals at a probe photon energy of 1.85 eV in polycrystalline pentacene TFTs. Spectroscopic analyses based on a series of μ-GMI at various photon energies reveal that two distinct effects appear, simultaneously, within the polycrystalline pentacene channel layers: Negative GM signals at 1.85 eV originate from the second-derivative-like GM spectrum which is caused by the effect of charge accumulation, whereas positive GM signals originate from the first-derivative-like GM spectrum caused by the effect of leaked gate fields. Comparisons with polycrystalline morphologies indicate that grain centers are predominated by areas with high leaked gate fields due to the low charge density, whereas grain edges are predominantly high-charge-density areas with a certain spatial extension as associated with the concentrated carrier traps. Consequently, it is reasonably understood that larger grains lead to higher device mobility, but with greater inhomogeneity in charge distribution. These findings provide a clue to understand and improve device characteristics of polycrystalline TFTs.

Facile Synthesis of Ultrafine Hematite Nanowire Arrays in Mixed Water-Ethanol-Acetic Acid Solution for Enhanced Charge Transport and Separation.

PubMed

Wang, Jian; Wang, Menglong; Zhang, Tao; Wang, Zhiqiang; Guo, Penghui; Su, Jinzhan; Guo, Liejin

2018-04-18

Nanostructure engineering is of great significance for semiconductor electrode to achieve high photoelectrochemical performance. Herein, we report a novel strategy to fabricate ultrafine hematite (α-Fe 2 O 3 ) nanowire arrays in a mixed water-ethanol-acetic acid (WEA) solvent. To the best of our knowledge, this is the first report on direct growth of ultrafine (∼10 nm) α-Fe 2 O 3 nanowire arrays on fluorine-doped tin oxide substrates through solution-based fabrication process. The effect of WEA ratio on the morphology of nanowires has been systematically studied to understand the formation mechanism. Photoelectrochemical measurements were conducted on both Ti-treated α-Fe 2 O 3 nanowire and nanorod photoelectrodes. It reveals that α-Fe 2 O 3 nanowire electrode has higher photocurrent and charge separation efficiencies than nanorod electrode if the carrier concentration and space-charge carrier width are in the same order of magnitude. Normalized by electrochemically active surface area, the Ti-treated α-Fe 2 O 3 nanowire electrode obtains 6.4 times higher specific photocurrent density than nanorod electrode. This superiority of nanowires arises from the higher bulk and surface charge separation efficiencies, which could be partly attributed to reduced distance that holes must transfer to reach the semiconductor-liquid junction.

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

NASA Astrophysics Data System (ADS)

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

2011-05-01

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

Suppression of surface charge accumulation on Al{sub 2}O{sub 3}-filled epoxy resin insulator under dc voltage by direct fluorination

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

Zhang, Boya; Zhang, Guixin, E-mail: guixin@mail.tsinghua.edu.cn; Li, Chuanyang

2015-12-15

Surface charge accumulation on insulators under high dc voltage is a major factor that may lead to the reduction of insulation levels in gas insulated devices. In this paper, disc insulators made of Al{sub 2}O{sub 3}-filled epoxy resin were surface fluorinated using a F{sub 2}/N{sub 2} mixture (12.5% F{sub 2}) at 50 °C and 0.1 MPa for different durations of 15 min, 30 min and 60 min. A dc voltage was applied to the insulator for 30 min and the charge density on its surface was measured by an electrostatic probe. The results revealed significant lower surface charge densities on themore » fluorinated insulators in comparison with the original one. Surface conductivity measurements indicated a higher surface conductivity by over three orders of magnitude after fluorination, which would allow the charges to transfer along the surface and thus may suppress their accumulation. Further, attenuated total reflection infrared analysis and surface morphology observations of the samples revealed that the introduction of fluoride groups altered the surface physicochemical properties. These structure changes, especially the physical defects reduced the depth of charge traps in the surface layer, which was verified by the measurement of energy distributions of the electron and hole traps based on the isothermal current theory. The results in this paper demonstrate that fluorination can be a promising and effective method to suppress surface charge accumulation on epoxy insulators in gas insulated devices.« less

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

PubMed Central

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

2013-01-01

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

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

PubMed

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

2013-11-01

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

Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells

NASA Astrophysics Data System (ADS)

Chitpakdee, Chirawat; Jungsuttiwong, Siriporn; Sudyoadsuk, Taweesak; Promarak, Vinich; Kungwan, Nawee; Namuangruk, Supawadee

2017-03-01

The effects of type and position of π-linker in carbazole-carbazole based dyes on their performance in dye-sensitized solar cells (DSSCs) were investigated by DFT and TDDFT methods. The calculated electronic energy level, electron density composition, charge injection and charge recombination properties were compared with those of the high performance CCT3A dye synthesized recently. It is found that that mixing a benzothiadizole (B) unit with two thiophene (T) units in the π-spacer can greatly shift absorption wavelength to near infrared region and enhance the light harvesting efficiency (LHE) resulting in increasing of short-circuit current density (Jsc), whereas a thienothiophene unit does not affect those properties. However, a B should be not directly connected to the anchoring group of the dye because it brings electrolyte to the TiO2 surface which may increase charge recombination rate and consequently decrease open circuit voltage (Voc). This work shows how type and position of the π-linker affect the performance of DSSCs, and how to modulate those properties. We predicted that the designed dye derived from insertion of the B unit in between the two T units would have higher performance than CCT3A dye. The insight understanding from this study is useful for further design of higher performance dyes by molecular engineering.

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

PubMed Central

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

2016-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-08-01

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

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

PubMed

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

2016-08-26

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

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

PubMed Central

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

2017-01-01

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

Gravity dependency of the gramicidin A channel conductivity. A model for gravity perception on the cellular level.

PubMed

Schatz, A; Linke-Hommes, A; Neubert, J

1996-01-01

Theoretical investigations involving the membrane-solution interface have revealed that the density of the solution varies appreciably within interfacial layers adjacent to charged membrane surfaces. The hypothesis that gravity interacts with this configuration and modifies transport rates across horizontal and vertical membranes differently was supported by initial experiments with gramicidin A channels in phosphatidylserine (PS) membranes in 0.1 M KCl. Channel conductivity was found to be about 1.6 times higher in horizontal membranes than in vertical membranes. Here we present the results of further experiments with gramicidin A channels (incorporated into charged PS- and uncharged phosphatidylcholine (PC) membranes in KCl- and CsCl-solutions) to demonstrate that the hypothesis is more generally applicable. Again, channel conductivity was found to be higher in horizontal PS membranes by a factor of between 1.20 and 1.75 in 0.1 M CsCl. No difference in channel conductivity was found for uncharged PC membranes in 0.1 M KCl and in 0.1 M CsCl. However, for PC membranes in 0.05 M KCl the channel conductivity was significantly higher in horizontal membranes by a factor of between 1.07 and 1.14. These results are consistent with the results of our model calculations of layer density and extension, which showed that the layer formation is enhanced by increasing membrane surface charge and decreasing electrolyte ion concentration. The mechanism of gravity interaction with membrane transport processes via interface reactions might be utilized by biological systems for orientational behaviour in the gravity field, which has been observed even for cellular systems.

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

PubMed

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

2015-10-06

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

Signatures of pair-density wave order via measurement of the current-phase relation in La2-xBaxCuO4 Josephson junctions

NASA Astrophysics Data System (ADS)

Hamilton, David; Weis, Adam; Gu, Genda; van Harlingen, Dale

La2-xBaxCuO4 (LBCO) exhibits a sharp drop in the transition temperature near x = 1 / 8 doping. In this regime, charge, spin and superconducting orders are intertwined and superconductivity is believed to exist in a pair-density wave (PDW) state, an ordered stripe phase characterized by sign changes in the superconducting order parameter between adjacent stripes. We present direct measurements of the current-phase relation (CPR) of Josephson junctions patterned onto crystals of LBCO at x = 1 / 8 and x = 0 . 155 (optimal doping) using a phase-sensitive Josephson interferometry technique. In contrast to the approximately sinusoidal CPR observed at optimal doping, we find the proportion of higher harmonics in the CPR increases at x = 1 / 8 doping, consistent with the formation of a PDW state. In parallel, we are carrying out measurements of the resistance noise in thin films of LBCO of various doping levels to identify features that signify the onset of charge order and changes in the dynamics of charge stripes.

Electrodes of carbonized MWCNT-cellulose paper for supercapacitor

NASA Astrophysics Data System (ADS)

Sun, Xiaogang; Cai, Manyuan; Chen, Long; Qiu, Zhiwen; Liu, Zhenghong

2017-07-01

A flexible composite paper of multi-walled carbon nanotube (MWCNT) and cellulose fiber (CF) were fabricated by traditional paper-making method. Then, the MWCNT/CF papers were carbonized at high temperature in vacuum to remove organic component. The carbonized MWCNT/CF (MWCNT/CCF) papers are consisted of MWCNT and carbon fiber. The papers were characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), and four-point probe resistance meter. The electrochemical performances of the supercapacitors were tested by cyclic voltammetry and galvanostatic charge/discharge >with 1 moL/L LiPF6 as electrolyte. The MWCNT/CCF electrode yielded a specific capacitance of 156F/g at a current density of 50 mA/g by galvanostatic charge/discharge measurement, which is 1.29 times higher than MWCNT/CF electrode of 68F/g. The MWCNT/CCF electrodes also displayed an excellent specific capacitance retention of 84% after 2000 continuous charge/discharge cycles at a current density of 400 mA/g. The increase of specific capacitance can be attributed to enhanced electrical conductivity of MWCNT/CCF papers and improved contact interface between electrolyte and electrodes.

Comparison of chitosan and chitosan nanoparticles on the performance and charge recombination of water-based gel electrolyte in dye sensitized solar cells.

PubMed

Khalili, Malihe; Abedi, Mohammad; Amoli, Hossein Salar; Mozaffari, Seyed Ahmad

2017-11-01

In commercialization of liquid dye-sensitized solar cells (DSSCs), whose leakage, evaporation and toxicity of organic solvents are limiting factors, replacement of organic solvents with water-based gel electrolyte is recommended. This work reports on utilizing and comparison of chitosan and chitosan nanoparticle as different gelling agents in preparation of water-based gel electrolyte in fabrication of dye sensitized solar cells. All photovoltaic parameters such as open circuit voltage (V oc ), fill factor (FF), short circuit current density (J sc ) and conversion efficiency (η) were measured. For further characterization, electrochemical impedance spectroscopy (EIS) was used to study the charge transfer at Pt/electrolyte interface and charge recombination and electron transport at TiO 2 /dye/electrolyte interface. Significant improvements in conversion efficiency and short circuit current density of DSSCs fabricated by chitosan nanoparticle were observed that can be attributed to the higher mobility of I 3 - due to the lower viscosity and smaller size of chitosan nanoparticles. Copyright © 2017 Elsevier Ltd. All rights reserved.

Measured emittance dependence on injection method in laser plasma accelerators

NASA Astrophysics Data System (ADS)

Barber, Samuel; van Tilborg, Jeroen; Schroeder, Carl; Lehe, Remi; Tsai, Hai-En; Swanson, Kelly; Steinke, Sven; Nakamura, Kei; Geddes, Cameron; Benedetti, Carlo; Esarey, Eric; Leemans, Wim

2017-10-01

The success of many laser plasma accelerator (LPA) based applications relies on the ability to produce electron beams with excellent 6D brightness, where brightness is defined as the ratio of charge to the product of the three normalized emittances. As such, parametric studies of the emittance of LPA generated electron beams are essential. Profiting from a stable and tunable LPA setup, combined with a carefully designed single-shot transverse emittance diagnostic, we present a direct comparison of charge dependent emittance measurements of electron beams generated by two different injection mechanisms: ionization injection and shock induced density down-ramp injection. Notably, the measurements reveal that ionization injection results in significantly higher emittance. With the down-ramp injection configuration, emittances less than 1 micron at spectral charge densities up to 2 pC/MeV were measured. This work was supported by the U.S. DOE under Contract No. DE-AC02-05CH11231, by the NSF under Grant No. PHY-1415596, by the U.S. DOE NNSA, DNN R&D (NA22), and by the Gordon and Betty Moore Foundation under Grant ID GBMF4898.

Competitive Adsorption and Ordered Packing of Counterions near Highly Charged Surfaces: From Mean-Field Theory to Monte Carlo Simulations

PubMed Central

Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

2013-01-01

Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson’s equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both of the mean-field theory and MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling. PMID:22680474

Competitive adsorption and ordered packing of counterions near highly charged surfaces: From mean-field theory to Monte Carlo simulations.

PubMed

Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

2012-04-01

Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect-included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson's equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both the mean-field theory and the MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling.

Adsorption of surfactants and polymers at interfaces

NASA Astrophysics Data System (ADS)

Rojas, Orlando Jose

Surface tension and high-resolution laser light scattering experiments were used to investigate the adsorption of isomeric sugar-based surfactants at the air/liquid interface in terms of surfactant surface packing and rheology. Soluble monolayers of submicellar surfactant solutions exhibited a relatively viscous behavior. It was also proved that light scattering of high-frequency thermally-induced capillary waves can be utilized to study surfactant exchange between the surface and the bulk solution. Such analysis revealed the existence of a diffusional relaxation mechanism. A procedure based on XPS was developed for quantification, on an absolute basis, of polymer adsorption on mica and Langmuir-Blodgett cellulose films. The adsorption of cationic polyelectrolytes on negatively-charged solid surfaces was highly dependent on the polymer ionicity. It was found that the adsorption process is driven by electrostatic mechanisms. Charge overcompensation (or charge reversal) of mica occurred after adsorption of polyelectrolytes of ca. 50% charge density, or higher. It was demonstrated that low-charge-density polyelectrolytes adsorb on solid surfaces with an extended configuration dominated by loops and tails. In this case the extent of adsorption is limited by steric constraints. The conformation of the polyelectrolyte in the adsorbed layer is dramatically affected by the presence of salts or surfactants in aqueous solution. The phenomena which occur upon increasing the ionic strength are consistent with the screening of the electrostatic attraction between polyelectrolyte segments and solid surface. This situation leads to polyelectrolyte desorption accompanied by both an increase in the layer thickness and the range of the steric force. Adsorbed polyelectrolytes and oppositely charged surfactants readily associate at the solid/liquid interface. Such association induces polyelectrolyte desorption at a surfactant concentration which depends on the polyelectrolyte charge density. In practical systems the adsorption phenomena were found to be far more complex. Electrostatic and hydrogen bonding interactions play a major role in the adsorption of cationic polyelectrolytes on cellulosic substrates. Cationic and underivatized guar gum macromolecules form complexes with fines and dissolved and colloidal carbohydrates which are then retained on the cellulose fibers. The extent of the adsorption and association depends on the charge and nature of all the components present in pulp suspensions.

Chirality and orbital order in charge density waves

NASA Astrophysics Data System (ADS)

van Wezel, Jasper

2011-12-01

Helical arrangements of spins are common among magnetic materials. The first material to harbor a corkscrew pattern of charge density, on the other hand, was discovered only very recently. The nature of the order parameter is of key relevance, since rotating a magnetic vector around any propagation vector trivially yields a helical pattern. In contrast, the purely scalar charge density cannot straightforwardly support a chiral state. Here we use a Landau order parameter analysis to resolve this paradox, and show that the chiral charge order may be understood as a form of orbital ordering. We discuss the microscopic mechanism driving the transition and show it to be of a general form, thus allowing for a broad class of materials to display this novel type of orbital-ordered chiral charge density wave.

Effect of polyaniline on MWCNTs supercapacitor properties prepared by electrophoretic deposition

NASA Astrophysics Data System (ADS)

Razak, Rozelia Azila Abd; Eleas, Nor Hamizah; Mohammad, Nurul Nazwa; Yusof, Azmi Mohamed; Zaine, Intan Syaffinazzilla

2017-08-01

Multi-walled carbon nanotubes (MWCNTs) is widely used as supercapacitor electrode material. However, the specific capacitance of MWCNTs cannot achieve optimum value to facilitate required demand. Conducting polymers have been introduced to achieve optimum energy density and power density of supercapacitor electrode material. Previous work had demonstrated the effects of adding conducting polymer into carbon base material to get pseudocapacitance effect. Nevertheless the effects specifically of polyaniline (PANi) to MWCNTs were significantly low. This work describes the effect of PANi adding on MWCNTs film prepared by electrophoretic deposition (EPD) technique in order to increase the specific capacitance of MWCNTs. The commercial MWCNTs is dispersed in deionized water by using crystal violet. The admixtures without PANi (sample A), 5wt.% of PANi (sample B) and 10wt.% of PANi (sample C) have been prepared by ex-situ polymerization. The voltage supplied for film deposition is 8 V for 5 minutes. The morphology, functional group and electrochemical properties of MWCNTs due to the presence of PANi had been studied. From FESEM analysis, the presence of PANi can be clearly observed for sample B and sample C while FTIR analysis, proves PANi structure on MWCNTs with its functional group presence in sample B and sample C through the absorbtion band which obviously shifted to higher value compare to sample A. Cyclic voltammogram (CV) analysis shown redox activity occurred in sample B and sample C with identical anodic and cathodic peaks. Sample B hold the higher specific capacitance and higher energy density compared than sample A and sample B. From galvanostatic charge-discharge (CD) measurement, the charge and discharge process for sample B is longer than sample A and sample C which consequently lower its power density. The presence of PANi at 5wt.% is able to increase specific capacitance as well as energy density to optimum value.

Role of the dielectric for the charging dynamics of the dielectric/barrier interface in AlGaN/GaN based metal-insulator-semiconductor structures under forward gate bias stress

NASA Astrophysics Data System (ADS)

Lagger, P.; Steinschifter, P.; Reiner, M.; Stadtmüller, M.; Denifl, G.; Naumann, A.; Müller, J.; Wilde, L.; Sundqvist, J.; Pogany, D.; Ostermaier, C.

2014-07-01

The high density of defect states at the dielectric/III-N interface in GaN based metal-insulator-semiconductor structures causes tremendous threshold voltage drifts, ΔVth, under forward gate bias conditions. A comprehensive study on different dielectric materials, as well as varying dielectric thickness tD and barrier thickness tB, is performed using capacitance-voltage analysis. It is revealed that the density of trapped electrons, ΔNit, scales with the dielectric capacitance under spill-over conditions, i.e., the accumulation of a second electron channel at the dielectric/AlGaN barrier interface. Hence, the density of trapped electrons is defined by the charging of the dielectric capacitance. The scaling behavior of ΔNit is explained universally by the density of accumulated electrons at the dielectric/III-N interface under spill-over conditions. We conclude that the overall density of interface defects is higher than what can be electrically measured, due to limits set by dielectric breakdown. These findings have a significant impact on the correct interpretation of threshold voltage drift data and are of relevance for the development of normally off and normally on III-N/GaN high electron mobility transistors with gate insulation.

Charged anisotropic matter with linear or nonlinear equation of state

NASA Astrophysics Data System (ADS)

Varela, Victor; Rahaman, Farook; Ray, Saibal; Chakraborty, Koushik; Kalam, Mehedi

2010-08-01

Ivanov pointed out substantial analytical difficulties associated with self-gravitating, static, isotropic fluid spheres when pressure explicitly depends on matter density. Simplifications achieved with the introduction of electric charge were noticed as well. We deal with self-gravitating, charged, anisotropic fluids and get even more flexibility in solving the Einstein-Maxwell equations. In order to discuss analytical solutions we extend Krori and Barua’s method to include pressure anisotropy and linear or nonlinear equations of state. The field equations are reduced to a system of three algebraic equations for the anisotropic pressures as well as matter and electrostatic energy densities. Attention is paid to compact sources characterized by positive matter density and positive radial pressure. Arising solutions satisfy the energy conditions of general relativity. Spheres with vanishing net charge contain fluid elements with unbounded proper charge density located at the fluid-vacuum interface. Notably the electric force acting on these fluid elements is finite, although the acting electric field is zero. Net charges can be huge (1019C) and maximum electric field intensities are very large (1023-1024statvolt/cm) even in the case of zero net charge. Inward-directed fluid forces caused by pressure anisotropy may allow equilibrium configurations with larger net charges and electric field intensities than those found in studies of charged isotropic fluids. Links of these results with charged strange quark stars as well as models of dark matter including massive charged particles are highlighted. The van der Waals equation of state leading to matter densities constrained by cubic polynomial equations is briefly considered. The fundamental question of stability is left open.

Charge properties and bacterial contact-killing of hyperbranched polyurea-polyethyleneimine coatings with various degrees of alkylation

NASA Astrophysics Data System (ADS)

Roest, Steven; van der Mei, Henny C.; Loontjens, Ton J. A.; Busscher, Henk J.

2015-11-01

Coatings of immobilized-quaternary-ammonium-ions (QUAT) uniquely kill adhering bacteria upon contact. QUAT-coatings require a minimal cationic-charge surface density for effective contact-killing of adhering bacteria of around 1014 cm-2. Quaternization of nitrogen is generally achieved through alkylation. Here, we investigate the contribution of additional alkylation with methyl-iodide to the cationic-charge density of hexyl-bromide alkylated, hyperbranched polyurea-polyethyleneimine coatings measuring charge density with fluorescein staining. X-ray-photoelectron-spectroscopy was used to determine the at.% alkylated-nitrogen. Also streaming potentials, water contact-angles and bacterial contact-killing were measured. Cationic-charge density increased with methyl-iodide alkylation times up to 18 h, accompanied by an increase in the at.% alkylated-nitrogen. Zeta-potentials became more negative upon alkylation as a result of shielding of cationiccharges by hydrophobic alkyl-chains. Contact-killing of Gram-positive Staphylococci only occurred when the cationic-charge density exceeded 1016 cm-2 and was carried by alkylated-nitrogen (electron-binding energy 401.3 eV). Gram-negative Escherichia coli was not killed upon contact with the coatings. There with this study reveals that cationic-charge density is neither appropriate nor sufficient to determine the ability of QUAT-coatings to kill adhering bacteria. Alternatively, the at.% of alkylated-nitrogen at 401.3 eV is proposed, as it reflects both cationic-charge and its carrier. The at.% N401.3 eV should be above 0.45 at.% for Gram-positive bacterial contact-killing.

Characteristics of spacecraft charging in low Earth orbit

NASA Astrophysics Data System (ADS)

Anderson, Phillip C.

2012-07-01

It has been found that the DMSP spacecraft at 840 km can charge to very large negative voltages (up to -2000 V) when encountering intense precipitating electron events (auroral arcs). We present an 11-year study of over 1600 charging events, defined as when the spacecraft charged to levels exceeding 100 V negative during an auroral crossing. The occurrence frequency of events was highly correlated with the 11-year solar cycle with the largest number of events occurring during solar minimum. This was due to the requirement that the background thermal plasma density be low, at most 104 cm-3. During solar maximum, the plasma density is typically well above that level due to the solar EUV ionizing radiation, and although the occurrence frequency of auroral arcs is considerably greater than at solar minimum, the occurrence of high-level charging is minimal. As a result of this study, we produced a model spectrum for precipitating electrons that can be used as a specification for the low-altitude auroral charging environment. There are implications from this study on a number of LEO satellite programs, including the International Space Station, which does enter the auroral zone, particularly during geomagnetic activity when the auroral boundary can penetrate to very low latitudes. The plasma density in the ISS orbit is usually well above the minimum required density for charging. However, in the wake of the ISS, the plasma density can be 2 orders of magnitude or more lower than the background density and thus conditions are ripe for charging.

The design of an electron gun switchable between immersed and Brillouin flowa)

NASA Astrophysics Data System (ADS)

Becker, R.; Kester, O.

2012-02-01

An electron gun, which can be switched from immersed flow to Brillouin flow during operation, may have advantages for charge breeders as well as for electron beam ion sources and traps (EBISTs). For EBISTs this allows to change the current density according to the repetition frequency and charge state, for charge breeders and EBISTs a lower current density in immersed flow provides higher acceptance for injected ions, while the higher current density in Brillouin flow results in shorter breeding times and a lower emittance for the extracted beam. Therefore, we have designed such a gun for an EBIS with 5 T central magnetic field and without the use of iron and moving the gun. The gun was placed in the axial fringing field of the 5 T solenoid in such a position that a gate valve can be placed between the gun and the cryostat to allow for simple maintenance. The field at the cathode surface turned out to be only 0.05 T, which is not enough to focus 50 A/cm2 at a few kV. However, if a small normal conducting solenoid is placed over the vacuum tube in position of the gun, a field of 0.1 T may be obtained. With this the use of LaB6 as cathode material results in a magnetic compression of 44 and therewith in a focused current density in the trap region of more than 2000 A/cm2. By reversing the current in the gun solenoid the cathode field can easily compensated to zero. By proper design of the electrodes and the compression region, the gun will be able to deliver a beam in Brillouin flow. While this is interesting by itself - remember the "super-compression" reported on CRYEBIS-I - any magnetic field between zero and the value for immersed flow will result in an electron beam with a wide range of adjustable high current densities. The design tools used have been INTMAG(C) for the calculation of magnetic fields, EGN2(C) for the simulation of the gun and ANALYSE(C) for detailed analysis of the results (for more information see www.egun-igun.com).

The design of an electron gun switchable between immersed and Brillouin flow.

PubMed

Becker, R; Kester, O

2012-02-01

An electron gun, which can be switched from immersed flow to Brillouin flow during operation, may have advantages for charge breeders as well as for electron beam ion sources and traps (EBISTs). For EBISTs this allows to change the current density according to the repetition frequency and charge state, for charge breeders and EBISTs a lower current density in immersed flow provides higher acceptance for injected ions, while the higher current density in Brillouin flow results in shorter breeding times and a lower emittance for the extracted beam. Therefore, we have designed such a gun for an EBIS with 5 T central magnetic field and without the use of iron and moving the gun. The gun was placed in the axial fringing field of the 5 T solenoid in such a position that a gate valve can be placed between the gun and the cryostat to allow for simple maintenance. The field at the cathode surface turned out to be only 0.05 T, which is not enough to focus 50 A∕cm(2) at a few kV. However, if a small normal conducting solenoid is placed over the vacuum tube in position of the gun, a field of 0.1 T may be obtained. With this the use of LaB(6) as cathode material results in a magnetic compression of 44 and therewith in a focused current density in the trap region of more than 2000 A∕cm(2). By reversing the current in the gun solenoid the cathode field can easily compensated to zero. By proper design of the electrodes and the compression region, the gun will be able to deliver a beam in Brillouin flow. While this is interesting by itself--remember the "super-compression" reported on CRYEBIS-I--any magnetic field between zero and the value for immersed flow will result in an electron beam with a wide range of adjustable high current densities. The design tools used have been INTMAG(C) for the calculation of magnetic fields, EGN2(C) for the simulation of the gun and ANALYSE(C) for detailed analysis of the results (for more information see www.egun-igun.com).

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

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

Först, M.; Frano, A.; Kaiser, S.

2014-11-17

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

Polymeric and Molecular Materials for Advanced Organic Electronics

DTIC Science & Technology

2011-07-25

printable variants. All have excellent dielectric and insulating properties, a remarkable ability to minimize trapped charge between thin film transistor... trapped charge density, and hence the corresponding OTFT device performance. Under this program we first discovered that OTFT performance is...deep, high- density charge traps must be overcome for efficient FET operation, it has been postulated that in most OFETs, shallow lower-density (~10

Self-propulsion of a planar electric or magnetic microbot immersed in a polar viscous fluid

NASA Astrophysics Data System (ADS)

Felderhof, B. U.

2011-05-01

A planar sheet immersed in an electrically polar liquid like water can propel itself by means of a plane wave charge density propagating in the sheet. The corresponding running electric wave polarizes the fluid and causes an electrical torque density to act on the fluid. The sheet is convected by the fluid motion resulting from the conversion of rotational particle motion, generated by the torque density, into translational fluid motion by the mechanism of friction and spin diffusion. Similarly, a planar sheet immersed in a magnetic ferrofluid can propel itself by means of a plane wave current density in the sheet and the torque density acting on the fluid corresponding to the running wave magnetic field and magnetization. The effect is studied on the basis of the micropolar fluid equations of motion and Maxwell’s equations of electrostatics or magnetostatics, respectively. An analytic expression is derived for the velocity of the sheet by perturbation theory to second order in powers of the amplitude of the driving charge or current density. Under the assumption that the equilibrium magnetic equation of state may be used in linearized form and that higher harmonics than the first may be neglected, a set of self-consistent integral equations is derived which can be solved numerically by iteration. In typical situations the second-order perturbation theory turns out to be quite accurate.

Child-Langmuir flow in a planar diode filled with charged dust impurities

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

Tang Xiaoyan; Institut fuer Theoretische Physik IV, Fakultaet fuer Physik und Astronomie, Ruhr-Universitaet Bochum, D-44870 Bochum; Shukla, Padma Kant

The Child-Langmuir (CL) flow in a planar diode in the presence of stationary charged dust particles is studied. The limiting electron current density and other diode properties, such as the electrostatic potential, the electron flow speed, and the electron number density, are calculated analytically. A comparison of the results with the case without dust impurities reveals that the diode parameters mentioned above decrease with the increase of the dust charge density. Furthermore, it is found that the classical scaling of D{sup -2} (the gap spacing D) for the CL current density remains exactly valid, while the scaling of V{sup 3/2}more » (the applied gap voltage V) can be a good approximation for low applied gap voltage and for low dust charge density.« less

Correlation between microstructure and charge transport in poly(2,5-dimethoxy- p -phenylenevinylene) thin films

NASA Astrophysics Data System (ADS)

Sims, M.; Tuladhar, S. M.; Nelson, J.; Maher, R. C.; Campoy-Quiles, M.; Choulis, S. A.; Mairy, M.; Bradley, D. D. C.; Etchegoin, P. G.; Tregidgo, C.; Suhling, K.; Richards, D. R.; Massiot, P.; Nielsen, C. B.; Steinke, J. H. G.

2007-11-01

We report a study of thin films of poly(2,5-dimethoxy- p -phenylenevinylene) (PDMeOPV) prepared by a precursor route. Conversion at two different temperatures, namely, 120 and 185°C , produces partially and fully converted films. We study the structural, optical, and charge transport characteristics of these samples in order to relate transport properties to microstructure. Micro-Raman mapping and photoluminescence (PL) imaging reveal the existence of coarse, depth-averaged domains of around 50μm in lateral extent, with more pronounced contrast for conversion at the higher temperature. The contrast in both micro-Raman and PL maps can be attributed to fluctuations in film density. Spectroscopic ellipsometry studies of the films indicate that the average film density is approximately 15% higher for conversion at the higher temperature. Time-of-flight photocurrent transients, recorded here in PDMeOPV films, are typically dispersive but yield hole mobilities in excess of 10-4cm2/Vs at modest applied fields (˜1.2×105V/cm) in the fully converted films. To our knowledge, these are amongst the highest reported mobility values for a poly( p -phenylenevinylene) derivative. Fully converted films, while yielding higher hole mobilities, exhibit a stronger dependence on electric field than partially converted ones. The higher mobility can be attributed to the almost complete conversion of the flexible saturated subunits within precursor chains to conjugated vinylene moieties at elevated temperature. This results in a correspondingly higher packing density, an improvement in intrachain transport, and a reduction in the smallest interchain hopping distance. We suggest that the stronger electric field dependence is due to the increasing influence of intermolecular electrostatic interactions with decreasing interchain separation. We propose that a greater proportion of chains in the fully converted films packs in a three-dimensional, interdigitated arrangement similar to that described previously for crystalline samples of PDMeOPV [J. H. F. Martens , Synth. Met. 55, 449 (1993)].

Current Flow and Pair Creation at Low Altitude in Rotation-Powered Pulsars' Force-Free Magnetospheres: Space Charge Limited Flow

NASA Technical Reports Server (NTRS)

Timokhin, A. N.; Arons, J.

2013-01-01

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs.We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/j(sub GJ) < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc(sup 2)/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/j(sub GJ) > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/j(sub GJ) < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current.

Asymmetric Supercapacitor for Long-Duration Power Storage

NASA Technical Reports Server (NTRS)

Rangan, Krishnaswamy K.; Sudarshan, Tirumalai S.

2012-01-01

A document discusses a project in which a series of novel hybrid positive electrode materials was developed and tested in asymmetric capacitors with carbon negative electrodes. The electrochemical performance of the hybrid capacitors was characterized by cyclic voltammetry and a DC charge/discharge test. The hybrid capacitor exhibited ideal capacitor behavior with an extended operating voltage of 1.6 V in aqueous electrolyte, and energy density higher than activated carbon-based supercapacitors. Nanostructured MnO2 is a promising material for electrochemical capacitors (ECS) because of its low cost, environmentally friendly nature, and reasonably high specific capacitance. The charge capacity of the capacitors can be further improved by increasing the specific surface area of the MnO2 electrode material. The power density and space radiation stability of the capacitors can be enhanced by coating the MnO2 nanoparticles with conducting polymers. The conducting polymer coating also helps in radiation-hardening the ECS.

Revealing Extremely Low Energy Amplitude Modes in the Charge-Density-Wave Compound LaAgSb_{2}.

PubMed

Chen, R Y; Zhang, S J; Zhang, M Y; Dong, T; Wang, N L

2017-03-10

Using infrared spectroscopy and ultrafast pump probe measurement, we have studied the two charge-density-wave (CDW) instabilities in the layered compound LaAgSb_{2}. The development of CDW energy gaps was clearly observed by optical spectroscopy, which removed most of the free carrier spectral weight. More interestingly, our time-resolved measurements revealed two coherent oscillations that softened by approaching the two phase transition temperatures, respectively. We addressed that these two oscillations come from the amplitude modes of CDW collective excitations, the surprisingly low energies (0.12 THz and 0.34 THz for the higher and lower temperature ones, respectively) of which are associated with the extremely small nesting wave vectors. Additionally, the amplitude and relaxation time of photoinduced reflectivity of LaAgSb_{2} single crystals stayed unchanged across the CDW phase transitions, which is quite rare and deserves further investigation.

Incorporation of rare-earth ions in Mg-Al layered double hydroxides: intercalation with an [Eu(EDTA)] - chelate

NASA Astrophysics Data System (ADS)

Li, Cang; Wang, Ge; Evans, David G.; Duan, Xue

2004-12-01

Reaction of an aqueous slurry of an Mg 2Al-NO 3 layered double hydroxide with a four-fold excess of Na[Eu(EDTA)] gives a material which analyses for Mg 0.68Al 0.32(OH) 2[Eu(EDTA)] 0.10(CO 3) 0.11·0.66H 2O. The interlayer spacing of the material is 13.8 Å, corresponding to a gallery height of 9.0 Å, which accords with the maximal dimensions (9-10 Å) of the anion in metal-EDTA complex salts as determined by single crystal X-ray diffraction. Geometrical considerations show that the charge density on the layered double hydroxide layers is too high to be balanced by intercalation of [Eu(EDTA)] - alone, necessitating the co-intercalation of carbonate ions which have a much higher charge density.

Kapton charging characteristics: Effects of material thickness and electron-energy distribution

NASA Technical Reports Server (NTRS)

Williamson, W. S.; Dulgeroff, C. R.; Hymann, J.; Viswanathan, R.

1985-01-01

Charging characteristics of polyimide (Kapton) of varying thicknesses under irradiation by a very-low-curent-density electron beam, with the back surface of the sample grounded are reported. These charging characteristics are in good agreement with a simple analytical model which predicts that in thin samples at low current density, sample surface potential is limited by conduction leakage through the bulk material. The charging of Kapton in a low-current-density electron beam in which the beam energy was modulated to simulate Maxwellian and biMaxwellian distribution functions is measured.

Electrochemical capacitors: mechanism, materials, systems, characterization and applications.

PubMed

Wang, Yonggang; Song, Yanfang; Xia, Yongyao

2016-10-24

Electrochemical capacitors (i.e. supercapacitors) include electrochemical double-layer capacitors that depend on the charge storage of ion adsorption and pseudo-capacitors that are based on charge storage involving fast surface redox reactions. The energy storage capacities of supercapacitors are several orders of magnitude higher than those of conventional dielectric capacitors, but are much lower than those of secondary batteries. They typically have high power density, long cyclic stability and high safety, and thus can be considered as an alternative or complement to rechargeable batteries in applications that require high power delivery or fast energy harvesting. This article reviews the latest progress in supercapacitors in charge storage mechanisms, electrode materials, electrolyte materials, systems, characterization methods, and applications. In particular, the newly developed charge storage mechanism for intercalative pseudocapacitive behaviour, which bridges the gap between battery behaviour and conventional pseudocapacitive behaviour, is also clarified for comparison. Finally, the prospects and challenges associated with supercapacitors in practical applications are also discussed.

Enhanced coherent oscillations in the superconducting state of underdoped YB a 2 C u 3 O 6 + x induced via ultrafast terahertz excitation

DOE PAGES

Dakovski, Georgi L.; Lee, Wei -Sheng; Hawthorn, David G.; ...

2015-06-24

We utilize intense, single-cycle terahertz pulses to induce collective excitations in the charge-density-wave-ordered underdoped cuprate YBa 2Cu 3O 6+x. These excitations manifest themselves as pronounced coherent oscillations of the optical reflectivity in the transient state, accompanied by minimal incoherent quasiparticle relaxation dynamics. The oscillations occur at frequencies consistent with soft phonon energies associated with the charge-density-wave, but vanish above the superconducting transition temperature rather than that at the charge-density-wave transition. These results indicate an intimate relationship of the terahertz excitation with the underlying charge-density-wave and the superconducting condensate itself.

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

PubMed

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

2017-08-01

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

Ag incorporated Mn3O4/AC nanocomposite based supercapacitor devices with high energy density and power density.

PubMed

Nagamuthu, S; Vijayakumar, S; Muralidharan, G

2014-12-14

Silver incorporated Mn3O4/amorphous carbon (AC) nanocomposites are synthesized by a green chemistry method. X-ray diffraction studies revealed the structural changes in Mn3O4/AC nanocomposites attributable to the addition of silver. Cyclic voltammetry, charge-discharge and ac-impedance studies indicated that the Ag-Mn3O4/AC-5 electrode was the most suitable candidate for supercapacitor applications. From the galvanostatic charge-discharge studies, a higher specific capacitance of 981 F g(-1) at a specific current of 1 A g(-1) was obtained. An Ag-Mn3O4/AC-symmetric supercapacitor consisting of an Ag-incorporated Mn3O4/AC composite as an anode as well as a cathode, and an asymmetric supercapacitor consisting of an Ag-incorporated Mn3O4/AC composite as a cathode and an activated carbon as an anode have been fabricated. The symmetric device exhibits a specific cell capacitance of 72 F g(-1) at a specific current of 1 A g(-1) whereas the asymmetric device delivers a specific cell capacitance of 180 F g(-1) at a high current rate of 10 A g(-1). The asymmetric supercapacitor device yields a high energy density of 81 W h kg(-1). This is higher than that of lead acid batteries and comparable with that of nickel hydride batteries.

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

PubMed Central

Ahn, Yongjun; Yeo, Hwasoo

2015-01-01

The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station’s density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric vehicles. PMID:26575845

On the optimal sizing of batteries for electric vehicles and the influence of fast charge

NASA Astrophysics Data System (ADS)

Verbrugge, Mark W.; Wampler, Charles W.

2018-04-01

We provide a brief summary of advanced battery technologies and a framework (i.e., a simple model) for assessing electric-vehicle (EV) architectures and associated costs to the customer. The end result is a qualitative model that can be used to calculate the optimal EV range (which maps back to the battery size and performance), including the influence of fast charge. We are seeing two technological pathways emerging: fast-charge-capable batteries versus batteries with much higher energy densities (and specific energies) but without the capability to fast charge. How do we compare and contrast the two alternatives? This work seeks to shed light on the question. We consider costs associated with the cells, added mass due to the use of larger batteries, and charging, three factors common in such analyses. In addition, we consider a new cost input, namely, the cost of adaption, corresponding to the days a customer would need an alternative form of transportation, as the EV would not have sufficient range on those days.

Dominant source of disorder in graphene: charged impurities or ripples?

NASA Astrophysics Data System (ADS)

Fan, Zheyong; Uppstu, Andreas; Harju, Ari

2017-06-01

Experimentally produced graphene sheets exhibit a wide range of mobility values. Both extrinsic charged impurities and intrinsic ripples (corrugations) have been suggested to induce long-range disorder in graphene and could be a candidate for the dominant source of disorder. Here, using large-scale molecular dynamics and quantum transport simulations, we find that the hopping disorder and the gauge and scalar potentials induced by the ripples are short-ranged, in strong contrast with predictions by continuous models, and the transport fingerprints of the ripple disorder are very different from those of charged impurities. We conclude that charged impurities are the dominant source of disorder in most graphene samples, whereas scattering by ripples is mainly relevant in the high carrier density limit of ultraclean graphene samples (with a charged impurity concentration less than about 10 ppm) at room and higher temperatures. Our finding is valuable to theoretical modelling of transport properties of not only graphene, but also other two-dimensional materials, as the thermal ripples are universal.

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

DOE PAGES

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

2017-11-07

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

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

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

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

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

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene.

PubMed

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-02

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm -3 at 325 MV m -1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m -1  · K -1 , which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

Enhanced energy density and thermal conductivity in poly(fluorovinylidene-co-hexafluoropropylene) nanocomposites incorporated with boron nitride nanosheets exfoliated under assistance of hyperbranched polyethylene

NASA Astrophysics Data System (ADS)

Ye, Huijian; Lu, Tiemei; Xu, Chunfeng; Zhong, Mingqiang; Xu, Lixin

2018-03-01

Polymer dielectric film with a large dielectric constant, high energy density and enhanced thermal conductivity are of significance for the development of impulse capacitors. However, the fabrication of polymer dielectrics combining high energy density and thermal conductivity is still a challenge at the moment. Here we demonstrate the facile exfoliation of hexagonal boron nitride nanosheets (BNNSs) in common organic solvents under sonication with the assistance of hyperbranched polyethylene (HBPE). The noncovalent CH-π interactions between the nanosheets and HBPE ensure the dispersion of BNNSs in organic solvents with high concentrations, because of the highly branched chain structure of HBPE. Subsequently, the resultant BNNSs with a few defects are distributed uniformly in the poly(fluorovinylidene-co-hexafluoropropylene) (P(VDF-HFP)) nanocomposite films prepared via simple solution casting. The BNNS/P(VDF-HFP) nanocomposite exhibits outstanding dielectric properties, high energy density and high thermal conductivity. The dielectric constant of the 0.5 wt% nanocomposite film is 35.5 at 100 Hz with an energy density of 5.6 J cm-3 at 325 MV m-1 and a high charge-discharge efficiency of 79% due to the depression of the charge injection and chemical species ionization in a high field. Moreover, a thermal conductivity of 1.0 wt% nanocomposite film reaches 0.91 W·m-1 · K-1, which is 3.13 times higher than that of the fluoropolymer matrix. With dipole accumulation and orientation in the interfacial zone, lightweight, flexible BNNS/P(VDF-HFP) nanocomposite films with high charge-discharge performance and thermal conductivity, exhibit promising applications in relatively high-temperature electronics and energy storage devices.

Acceptor and Excitation Density Dependence of the Ultrafast Polaron Absorption Signal in Donor-Acceptor Organic Solar Cell Blends.

PubMed

Zarrabi, Nasim; Burn, Paul L; Meredith, Paul; Shaw, Paul E

2016-07-21

Transient absorption spectroscopy on organic semiconductor blends for solar cells typically shows efficient charge generation within ∼100 fs, accounting for the majority of the charge carriers. In this Letter, we show using transient absorption spectroscopy on blends containing a broad range of acceptor content (0.01-50% by weight) that the rise of the polaron signal is dependent on the acceptor concentration. For low acceptor content (<10% by weight), the polaron signal rises gradually over ∼1 ps with most polarons generated after 200 fs, while for higher acceptor concentrations (>10%) most polarons are generated within 200 fs. The rise time in blends with low acceptor content was also found to be sensitive to the pump fluence, decreasing with increasing excitation density. These results indicate that the sub-100 fs rise of the polaron signal is a natural consequence of both the high acceptor concentrations in many donor-acceptor blends and the high excitation densities needed for transient absorption spectroscopy, which results in a short average distance between the exciton and the donor-acceptor interface.

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

PubMed

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

2017-09-11

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

Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

PubMed

Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

2004-04-15

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high. (c) 2004 American Institute of Physics.

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

PubMed

Riedy, L W; Walter, J S

1996-06-01

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

Protein adsorption to poly(ethylenimine)-modified Sepharose FF: VI. Partial charge neutralization drastically increases uptake rate.

PubMed

Zhao, Yangyang; Dong, Xiaoyan; Yu, Linling; Sun, Yan

2016-01-04

The adsorption and elution behaviors of bovine serum albumin (BSA) on poly(ethylenimine) (PEI)-grafted Sepharose FF resins were recently studied and a critical ionic capacity (cIC; 600 mmol/L) was found, above which the uptake rate increased drastically due to the occurrence of significant "chain delivery" effect. Moreover, above the cIC value, higher salt concentrations were required for protein elution due to the high charge density of the resins. In this work, we have reduced the charge density on the PEI chains of a PEI-grafted resin by neutralization of the amine groups with sodium acetate. PEI-modified resin with IC of 740 mmol/L (FF-PEI-L740, IC>cIC) was chosen as the starting material, and three resins with residual IC values of 660, 560 and 440 mmol/L (FF-PEI-R440) were obtained. The adsorption and chromatographic behaviors of these resins for BSA were investigated. It was found that, with IC decreasing from 740 to 440 mmol/L, the adsorption capacity kept almost unchanged; the effective protein diffusivity (De) also showed negligible variations as IC decreased from 740 to 560 mmol/L (De/D0=0.38 ± 0.04). However, it was interesting to observe a three-fold increase of the De value for FF-PEI-R440 (De/D0=1.23 ± 0.08). It is considered that the occurrence of the drastic uptake rate increase in FF-PEI-R440 was attributed to the decreased available binding sites for protein molecule, which led to the decrease of binding strength, thus facilitated the happenings of "chain delivery" effect of bound proteins. Besides, a study on the effect of ionic strength clarified that the lower the IC value, the higher the sensitivity of protein binding to salt concentration due to the easily screened electrostatic interactions at low surface charge densities. The ionic strength at the elution peak also decreased with decreasing IC in accordance with the salt sensitivity order. Column breakthrough studies demonstrated that the dynamic adsorption capacity of FF-PEI-R440 was much higher than the other three resins at flow rates higher than 30 cm/h because of its high uptake rate. The findings in this work provided new insights into the effects of the interactions between proteins and grafted polymers on adsorption equilibria and uptake kinetics, which would help the selection and design of suitable media for high-performance protein chromatography. Copyright © 2015. Published by Elsevier B.V.

Two-dimensional simulation of argon dielectric barrier discharge excited by a Gaussian voltage at atmospheric pressure

NASA Astrophysics Data System (ADS)

Xu, Yonggang; Wang, Jing; Li, Jing; Lei, Bingying; Tang, Jie; Wang, Yishan; Li, Yongfang; Zhao, Wei; Duan, Yixiang

2017-04-01

A two-dimensional self-consistent fluid model was employed to investigate the spatiotemporal characteristics of discharges in atmospheric pressure argon (Ar) dielectric barrier discharge driven by a Gaussian voltage. The simulation results show that a discharge with multiple current pulses occurs each half-cycle in the gas gap. A transition from the Townsend mode to the glow mode is observed with the increasing applied voltage each half-cycle at a lower driving frequency (7.5 kHz). It is also found that the glow mode survives all the discharge phases at a higher driving frequency (12.5 kHz and 40 kHz). The change in the discharge mode with the driving frequency mainly lies in the fact that a lot of charged particles created in the discharge gap have no enough time to drift and diffuse around, and then these particles are assembled in the discharge space at higher frequency. Additionally, the spatial distributions of the electron density indicate that a center-advantage discharge is ignited at the driving frequencies of interest, resulting in the radial non-uniformity of discharge because of the edge effects. However, this overall non-uniformity is weakened with the driving frequency increased to 40 kHz, at which concentric ring patterns are observed. These distinct behaviors are mainly attributed to the fact that many charged particles generated are trapped in the gas gap and then accumulated to make the extension along the radial direction due to the charged particles transport and diffusion, and that the effective overlapping of a large number of avalanches induced by the increased "seed" electron density with the driving frequency. Meanwhile, the surface charged particles accumulated on the dielectric barriers are also shown to play a role in the formation of the discharge structure.

47 CFR 69.123 - Density pricing zones for special access and switched transport.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 3 2010-10-01 2010-10-01 false Density pricing zones for special access and...) COMMON CARRIER SERVICES (CONTINUED) ACCESS CHARGES Computation of Charges § 69.123 Density pricing zones... price cap regulation may establish any number of density zones within a study area that is used for...

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Prediction and Experimental Evidence for Thermodynamically Stable Charged Orbital Domain Walls

DOE PAGES

Li, Qing’an; Gray, K. E.; Wilkins, S. B.; ...

2014-08-18

On theoretical grounds, we show that orbital domain walls (ODWs), which are known to exist in the charge and orbital ordered layered manganite LaSr 2Mn 2O 7, should be partially charged as a result of competition between orbital-induced strain and Coulomb repulsion. Furthermore, this unexpected result provides the necessary condition for the known thermodynamic stability of these ODWs, which are unlike the more typical domain walls that arise only from an external field. We offer experimental data consistent with this theoretical framework through a combined transport and x-ray-diffraction study. In particular, our transport data on this charge and orbital orderedmore » manganite exhibit abrupt transformations to higher conductance at a threshold electric field. As transport phenomena closely resemble effects found for sliding charge-density waves (SCDWs) in pseudo-one-dimensional (1D) materials, a SCDW along such pseudo-1D ODWs provides a natural explanation of our data. Importantly, x-ray-diffraction data eliminate heating and melting of charge order as tenable alternative explanations of our data.« less

Charge injection and accumulation in organic light-emitting diode with PEDOT:PSS anode

NASA Astrophysics Data System (ADS)

Weis, Martin; Otsuka, Takako; Taguchi, Dai; Manaka, Takaaki; Iwamoto, Mitsumasa

2015-04-01

Organic light-emitting diode (OLED) displays using flexible substrates have many attractive features. Since transparent conductive oxides do not fit the requirements of flexible devices, conductive polymer poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS) has been proposed as an alternative. The charge injection and accumulation in OLED devices with PEDOT:PSS anodes are investigated and compared with indium tin oxide anode devices. Higher current density and electroluminescence light intensity are achieved for the OLED device with a PEDOT:PSS anode. The electric field induced second-harmonic generation technique is used for direct observation of temporal evolution of electric fields. It is clearly demonstrated that the improvement in the device performance of the OLED device with a PEDOT:PSS anode is associated with the smooth charge injection and accumulation.

Cascade redox flow battery systems

DOEpatents

Horne, Craig R.; Kinoshita, Kim; Hickey, Darren B.; Sha, Jay E.; Bose, Deepak

2014-07-22

A reduction/oxidation ("redox") flow battery system includes a series of electrochemical cells arranged in a cascade, whereby liquid electrolyte reacts in a first electrochemical cell (or group of cells) before being directed into a second cell (or group of cells) where it reacts before being directed to subsequent cells. The cascade includes 2 to n stages, each stage having one or more electrochemical cells. During a charge reaction, electrolyte entering a first stage will have a lower state-of-charge than electrolyte entering the nth stage. In some embodiments, cell components and/or characteristics may be configured based on a state-of-charge of electrolytes expected at each cascade stage. Such engineered cascades provide redox flow battery systems with higher energy efficiency over a broader range of current density than prior art arrangements.

Surface charge method for molecular surfaces with curved areal elements I. Spherical triangles

NASA Astrophysics Data System (ADS)

Yu, Yi-Kuo

2018-03-01

Parametrizing a curved surface with flat triangles in electrostatics problems creates a diverging electric field. One way to avoid this is to have curved areal elements. However, charge density integration over curved patches appears difficult. This paper, dealing with spherical triangles, is the first in a series aiming to solve this problem. Here, we lay the ground work for employing curved patches for applying the surface charge method to electrostatics. We show analytically how one may control the accuracy by expanding in powers of the the arc length (multiplied by the curvature). To accommodate not extremely small curved areal elements, we have provided enough details to include higher order corrections that are needed for better accuracy when slightly larger surface elements are used.

Comparison and characterization of different tunnel layers, suitable for passivated contact formation

NASA Astrophysics Data System (ADS)

Ling, Zhi Peng; Xin, Zheng; Ke, Cangming; Jammaal Buatis, Kitz; Duttagupta, Shubham; Lee, Jae Sung; Lai, Archon; Hsu, Adam; Rostan, Johannes; Stangl, Rolf

2017-08-01

Passivated contacts for solar cells can be realized using a variety of differently formed ultra-thin tunnel oxide layers. Assessing their interface properties is important for optimization purposes. In this work, we demonstrate the ability to measure the interface defect density distribution D it(E) and the fixed interface charge density Q f for ultra-thin passivation layers operating within the tunnel regime (<2 nm). Various promising tunnel layer candidates [i.e., wet chemically formed SiO x , UV photo-oxidized SiO x , and atomic layer deposited (ALD) AlO x ] are investigated for their potential application forming electron or hole selective tunnel layer passivated contacts. In particular, ALD AlO x is identified as a promising tunnel layer candidate for hole-extracting passivated contact formation, stemming from its high (negative) fixed interface charge density in the order of -6 × 1012 cm-2. This is an order of magnitude higher compared to wet chemically or UV photo-oxidized formed silicon oxide tunnel layers, while keeping the density of interface defect states D it at a similar level (in the order of ˜2 × 1012 cm-2 eV-1). This leads to additional field effect passivation and therefore to significantly higher measured effective carrier lifetimes (˜2 orders of magnitude). A surface recombination velocity of ˜40 cm/s has been achieved for a 1.5 nm thin ALD AlO x tunnel layer prior to capping by an additional hole transport material, like p-doped poly-Si or PEDOT:PSS.

Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources.

PubMed

Odorici, F; Malferrari, L; Montanari, A; Rizzoli, R; Mascali, D; Castro, G; Celona, L; Gammino, S; Neri, L

2016-02-01

Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to "screen" the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models.

Quantum crystallographic charge density of urea

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

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

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

PubMed

Eberhart, M

2001-11-12

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

Thermal stability of atomic layer deposition Al2O3 film on HgCdTe

NASA Astrophysics Data System (ADS)

Zhang, P.; Sun, C. H.; Zhang, Y.; Chen, X.; He, K.; Chen, Y. Y.; Ye, Z. H.

2015-06-01

Thermal stability of Atomic Layer Deposition Al2O3 film on HgCdTe was investigated by Al2O3 film post-deposition annealing treatment and Metal-Insulator-Semiconductor device low-temperature baking treatment. The effectiveness of Al2O3 film was evaluated by measuring the minority carrier lifetime and capacitance versus voltage characteristics. After annealing treatment, the minority carrier lifetime of the HgCdTe sample presented a slight decrease. Furthermore, the fixed charge density and the slow charge density decreased significantly in the annealed MIS device. After baking treatment, the fixed charge density and the slow charge density of the unannealed and annealed MIS devices decreased and increased, respectively.

Influence of energy band alignment in mixed crystalline TiO2 nanotube arrays: good for photocatalysis, bad for electron transfer

NASA Astrophysics Data System (ADS)

Mohammadpour, Raheleh

2017-12-01

Despite the wide application ranges of TiO2, the precise explanation of the charge transport dynamic through a mixed crystal phase of this semiconductor has remained elusive. Here, in this research, mixed-phase TiO2 nanotube arrays (TNTAs) consisting of anatase and 0-15% rutile phases has been formed through various annealing processes and employed as a photoelectrode of a photovoltaic cell. Wide ranges of optoelectronic experiments have been employed to explore the band alignment position, as well as the depth and density of trap states in TNTAs. Short circuit potential, as well as open circuit potential measurements specified that the band alignment of more than 0.2 eV exists between the anatase and rutile phase Fermi levels, with a higher electron affinity for anatase; this can result in a potential barrier in crystallite interfaces and the deterioration of electron mobility through mixed phase structures. Moreover, a higher density of shallow localized trap states below the conduction band with more depth (133 meV in anatase to 247 meV in 15% rutile phase) and also deep oxygen vacancy traps have been explored upon introducing the rutile phase. Based on our results, employing TiO2 nanotubes as just the electron transport medium in mixed crystalline phases can deteriorate the charge transport mechanism, however, in photocatalytic applications when both electrons and holes are present, a robust charge separation in crystalline anatase/rutile interphases will result in better performances.

DFT Studies on Interaction between Lanthanum and Hydroxyamide

NASA Astrophysics Data System (ADS)

Pati, Anindita; Kundu, T. K.; Pal, Snehanshu

2018-03-01

Extraction and separation of individual rare earth elements has been a challenge as they are chemically very similar. Solvent extraction is the most suitable way for extraction of rare earth elements. Acidic, basic, neutral, chelating are the major classes of extractants for solvent extraction of rare earth elements. The coordination complex of chelating extractants is very selective with positively charged metal ion. Hence they are widely used. Hydroxyamide is capable of forming chelates with metal cations. In this present study interactions of hydroxyamide ligand with lanthanum have been investigated using density functional theory (DFT). Two different functional such as raB97XD and B3LYP are applied along with 6-31+G(d,p) basis set for carbon, nitrogen, hydrogen and SDD basis set for lanthanum. Stability of formed complexes has been evaluated based on calculated interaction energies and solvation energies. Frontier orbital (highest occupied molecular orbital or HOMO and lowest unoccupied molecular orbital or LUMO) energies of the molecule have also been calculated. Electronegativity, chemical hardness, chemical softness and chemical potential are also determined for these complexes to get an idea about the reactivity. From the partial charge distribution it is seen that oxygen atoms in hydroxyamide have higher negative charge. The double bonded oxygen atom present in the hydroxyamide structure has higher electron density and so it forms bond with lanthanum but the singly bonded oxygen atom in the hydroxyamide structure is weaker donor atom and so it is less available for interaction with lanthanum.

Organic-inorganic hybrid perovskite quantum dots with high PLQY and enhanced carrier mobility through crystallinity control by solvent engineering and solid-state ligand exchange.

PubMed

Woo Choi, Jin; Woo, Hee Chul; Huang, Xiaoguang; Jung, Wan-Gil; Kim, Bong-Joong; Jeon, Sie-Wook; Yim, Sang-Youp; Lee, Jae-Suk; Lee, Chang-Lyoul

2018-05-22

The photoluminescence quantum yield (PLQY) and charge carrier mobility of organic-inorganic perovskite QDs were enhanced by the optimization of crystallinity and surface passivation as well as solid-state ligand exchange. The crystallinity of perovskite QDs was determined by the Effective solvent field (Esol) of various solvents for precipitation. The solvent with high Esol could more quickly countervail the localized field generated by the polar solvent, and it causes fast crystallization of the dissolved precursor, which results in poor crystallinity. The post-ligand adding process (PLAP) and post-ligand exchange process (PLEP) increase the PLQY of perovskite QDs by reducing non-radiative recombination and the density of surface defect states through surface passivation. Particularly, the post ligand exchange process (PLEP) in the solid-state improved the charge carrier mobility of perovskite QDs in addition to the PLQY enhancement. The ligand exchange with short alkyl chain length ligands could improve the packing density of perovskite QDs in films by reducing the inter-particle distance between perovskite QDs. The maximum hole mobility of 6.2 × 10-3 cm2 V-1 s-1, one order higher than that of pristine QDs without the PLEP, is obtained at perovskite QDs with hexyl ligands. By using PLEP treatment, compared to the pristine device, a 2.5 times higher current efficiency in perovskite QD-LEDs was achieved due to the improved charge carrier mobility and PLQY.

The observation of negative permittivity in stripe and bubble phases

NASA Astrophysics Data System (ADS)

Smet, Jurgen

The physics of itinerant two-dimensional electrons is by and large governed by repulsive Coulomb forces. However, cases exist where the interplay of attractive and repulsive interaction components may instigate spontaneous symmetry lowering and clustering of charges in geometric patterns such as bubbles and stripes, provided these interactions act on different length scales. The existence of these phases in higher Landau levels has so far been concluded from transport behavior. Here, we report surface acoustic wave experiments. They probe the permittivity at small wave vector. This technique offers true directionality, whereas in transport the current distribution is complex and strongly affected by the inhomogeneous density pattern. Outside the charge density wave regime, the measured permittivity is always positive. However, negative permittivity is observed in the bubble phase irrespective of the propagation direction. For the stripe phase the permittivity takes on both positive as well as negative values depending on the propagation direction. This confirms the stripe phase to be a strongly anisotropic medium. The observation of negative permittivity is considered an immediate consequence of the exchange related attractive interaction. It makes charge clustering favorable in higher Landau levels where the repulsive direct Coulomb interaction acts on a longer length scale and is responsible for a negative compressibility of the electronic system. This work has been carried out with B. Friess, K. von Klitzing (MPI-FKF), Y. Peng, F. von Oppen (FU Berlin), B. Rosenow (Uni Leipzig) and V. Umansky (Weizmann Institute of Science).

Study of Velocity and Materials on Tribocharging of Polymer Powders for Powder Coating Applications

NASA Technical Reports Server (NTRS)

Biris, Alex S.; Trigwell, Steve; Sims, Robert A.; Mazumder, Malay K.

2005-01-01

Electrostatic powder deposition is widely used in a plethora of industrial-applications ranging from the pharmaceutical and food.industries, to farm equipment and automotive applications. The disadvantages of this technique are possible back corona (pin-like formations) onset and the Faraday penetration limitation (when the powder does not penetrate in some recessed areas). A possible solution to overcome these problems is to use tribochargers to electrostatically charge the powder. Tribocharging, or contact charging while two materials are in contact, is related to the work function difference between the contacting materials and generates bipolarly charged particles. The generation of an ion-free powder cloud by tribocharging with high bipolar charge and an overall charge density of almost zero, provides a better coverage of the recessed areas. In this study, acrylic and epoxy powders were fluidized and charged by passing through stainless steel, copper, aluminum, and polycarbonate static mixers, respectively. The particle velocity was varied to determine its effect on the net charge-to-mass ratio (QIM) acquired by the powders. In general, the Q/M increases rapidly when the velocity was increased from 1.5 to 2.5 m/s, remaining almost constant for higher velocities. Charge separation experiments showed bipolar charging for all chargers.

Structural charge site influence on the interlayer hydration of expandable three-sheet clay minerals

USGS Publications Warehouse

Kerns, Raymond L.; Mankin, Charles J.

1968-01-01

Previous investigations have demonstrated the influences of interlayer cation composition, relative humidity, temperature, and magnitude of interlayer surface charge on the interlayer hydration of montmorillonites and vermiculites. It has been suggested that the sites of layer charge deficiencies may also have an influence upon the amount of hydration that can take place in the interlayers of expandable clay minerals. If the interlayer cation-to-layer bonds are considered as ideally electrostatic, the magnitude of the forces resisting expansion may be expressed as a form of Coulomb's law. If this effect is significant, expandable structures in which the charge-deficiency sites are predominantly in the tetrahedral sheet should have less pronounced swelling properties than should structures possessing charge deficiencies located primarily in the octahedral sheet.Three samples that differed in location of layer charge sites were selected for study. An important selection criterion was a non-correlation between tetrahedral charge sites and high surface-charge density, and between octahedral charge sites and low surface-charge density.The effects of differences in interlayer cation composition were eliminated by saturating portions of each sample with the same cations. Equilibrium (001) d values at controlled constant humidities were used as a measure of the relative degree of interlayer hydration.Although no correlation could be made between the degree of interlayer hydration and total surface-charge density, the investigation does not eliminate total surface-charge density as being significant to the swelling properties of three-sheet clay-mineral structures. The results do indicate a correlation between more intense expandability and predominance of charge deficiencies in the octahedral sheet. Conversely, less intense swelling behavior is associated with predominantly tetrahedral charge deficiencies.

Investigating the topological structure of quenched lattice QCD with overlap fermions using a multi-probing approximation

NASA Astrophysics Data System (ADS)

Zou, You-Hao; Zhang, Jian-Bo; Xiong, Guang-Yi; Chen, Ying; Liu, Chuan; Liu, Yu-Bin; Ma, Jian-Ping

2017-10-01

The topological charge density and topological susceptibility are determined by a multi-probing approximation using overlap fermions in quenched SU(3) gauge theory. Then we investigate the topological structure of the quenched QCD vacuum, and compare it with results from the all-scale topological density. The results are consistent. Random permuted topological charge density is used to check whether these structures represent underlying ordered properties. The pseudoscalar glueball mass is extracted from the two-point correlation function of the topological charge density. We study 3 ensembles of different lattice spacing a with the same lattice volume 163×32. The results are compatible with the results of all-scale topological charge density, and the topological structures revealed by multi-probing are much closer to all-scale topological charge density than those from eigenmode expansion. Supported by National Natural Science Foundation of China (NSFC) (11335001, 11275169, 11075167), It is also supported in part by the DFG and the NSFC (11261130311) through funds provided to the Sino-German CRC 110 "Symmetries and the Emergence of Structure in QCD". This work was also funded in part by National Basic Research Program of China (973 Program) (2015CB856700)

Effect of Thermospheric Neutral Density upon Inner Trapped-belt Proton Flux

NASA Technical Reports Server (NTRS)

Wilson, Thomas L.; Lodhi, M. A. K.; Diaz, Abel B.

2007-01-01

We wish to point out that a secular change in the Earth's atmospheric neutral density alters charged-particle lifetime in the inner trapped radiation belts, in addition to the changes recently reported as produced by greenhouse gases. Heretofore, changes in neutral density have been of interest primarily because of their effect on the orbital drag of satellites. We extend this to include the orbital lifetime of charged particles in the lower radiation belts. It is known that the charged-belt population is coupled to the neutral density of the atmosphere through changes induced by solar activity, an effect produced by multiple scattering off neutral and ionized atoms along with ionization loss in the thermosphere where charged and neutral populations interact. It will be shown here that trapped-belt flux J is bivariant in energy E and thermospheric neutral density , as J(E,rho). One can conclude that proton lifetimes in these belts are also directly affected by secular changes in the neutral species populating the Earth s thermosphere. This result is a consequence of an intrinsic property of charged-particle flux, that flux is not merely a function of E but is dependent upon density rho when a background of neutrals is present.

Alternative route to charge density wave formation in multiband systems

PubMed Central

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

2013-01-01

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

Alternative route to charge density wave formation in multiband systems.

PubMed

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

2013-01-02

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

Nano-Ni induced surface modification relevant to the hydrogenation performances in La-Mg based alloys

NASA Astrophysics Data System (ADS)

Zhang, Huaiwei; Fu, Li; Xuan, Weidong; Li, Xingguo

2018-05-01

Nano-Ni drived modification in LaMg3/Ni composite is investigated. The new phases of LaMg2 and MgNi2 can be formed on the sample surface during the milling process. There is almost no electric charge transfer process between Ni and La element through XPS analyses. The amorphization structure can be found on the alloy surface with the increasing of reaction duration, and the capacity and cycle stability are also greatly promoted. On the other hand, the milled alloys show the lower charge transfer resistance, better anti-corrosion ability and higher oxidation current density.

The structure of a magnetic-field front propagating non-diffusively in low-resistivity multi-species plasma

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

Rubinstein, B.; Doron, R., E-mail: ramy.doron@weizmann.ac.il; Maron, Y.

2016-04-15

We report on the first experimental verification of the traveling-wave-like picture of a magnetic-field and an associated electric potential hill propagating non-diffusively in low resistivity plasma. High spatial resolution spectroscopic method, developed here, allowed for obtaining the detailed shape of the propagating magnetic-field front. The measurements demonstrated that the ion separation, previously claimed, results from the reflection of the higher charge-to-mass ratio ions from the propagating potential hill and from climbing the hill by the lower charge-to-mass ratio ions. This ion dynamics is found to be consistent with the observed electron density evolution.

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

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

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

Preparation of etched tantalum semimicro capacitor stimulation electrodes.

PubMed

Robblee, L S; Kelliher, E M; Langmuir, M E; Vartanian, H; McHardy, J

1983-03-01

The ideal electrode for stimulation of the nervous system is one that will inject charge by purely capacitive processes. One approach is to exploit the type of metal-oxide combination used in electrolytic capacitors, e.g., Ta/Ta2O5. For this purpose, fine tantalum wire (0.25 mm diam) was etched electrolytically at constant current in a methanol solution of NH4Br containing 1.5 wt % H2O. Electrolytic etching produced a conical tip with a length of ca. 0.5 mm and shaft diameters ranging from 0.10 to 0.16 mm. The etched electrodes were anodized to 10 V (vs. SCE) in 0.1 vol % H3PO4. The capacitance values normalized to geometric area of etched electrodes ranged from 0.13 to 0.33 micro F mm-2. Comparison of these values to the capacitance of "smooth" tantalum anodized to 10 V (0.011 micro F mm-2) indicated that the degree of surface enhancement, or etch ratio, was 12-30. The surface roughness was confirmed by scanning electron microscopy studies which revealed an intricate array of irregularly shaped surface projections about 1-2 micrometers wide. The etched electrodes were capable of delivering 0.06-0.1 micro C of charge with 0.1 ms pulses at a pulse repetition rate of 400 Hz when operated at 50% of the anodization voltage. This quantity of charge corresponded to volumetric charge densities of 20-30 micro C mm-3 and area charge densities of 0.55-0.88 micro C mm-2. Charge storage was proportionately higher at higher fractional values of the formation voltage. Leakage currents at 5 V were ca. 2 nA. Neither long-term passive storage (1500 h) nor extended pulsing time (18 h) had a deleterious effect on electrode performance. The trend in electrical stimulation work is toward smaller electrodes. The procedures developed in this study should be particularly well-suited to the fabrication of even smaller electrodes because of the favorable electrical and geometric characteristics of the etched surface.

Double ion production in mercury thrusters. M.S. Thesis

NASA Technical Reports Server (NTRS)

Peters, R. R.

1976-01-01

The development of a model which predicts doubly charged ion density is discussed. The accuracy of the model is shown to be good for two different thruster sizes and a total of 11 different cases. The model indicates that in most cases more than 80% of the doubly charged ions are produced from singly charged ions. This result can be used to develop a much simpler model which, along with correlations of the average plasma properties, can be used to determine the doubly charged ion density in ion thrusters with acceptable accuracy. Two different techniques which can be used to reduce the doubly charged ion density while maintaining good thruster operation, are identified as a result of an examination of the simple model. First, the electron density can be reduced and the thruster size then increased to maintain the same propellant utilization. Second, at a fixed thruster size, the plasma density, temperature and energy can be reduced and then to maintain a constant propellant utilization the open area of the grids to neutral propellant loss can be reduced through the use of a small hole accelerator grid.

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

DOE PAGES

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

2017-09-11

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

Effects of the bond polarity on the structural and dynamical properties of silica-like liquids

NASA Astrophysics Data System (ADS)

Pafong Sanjon, E.; Drossel, B.; Vogel, M.

2018-03-01

Silica is a network-forming liquid that shares many properties with water due to its tetrahedral structure. It undergoes a transition from a fragile to a strong liquid as the temperature is decreased, which is accompanied by a structural change to lower density and higher tetrahedral order. In order to disentangle the effects of Coulomb and van der Waals interactions on the structure and dynamics of liquid silica, we modify the bond polarity by changing the partial charges assigned to each atom. Using molecular dynamics simulations, we show that density, tetrahedral order, and structural relaxation times decrease when reducing bond polarity. Moreover, we find that the density maximum and the fragile-to-strong transition move to lower temperatures until they eventually vanish when the partial charges are decreased below approximately 75% of their regular value. Irrespective of whether strong or fragile behavior exists, structural relaxation is governed by hopping motion at sufficiently low temperatures. As long as there is a strong regime, the energy barrier associated with strong dynamics decreases with decreasing partial charges, but the dependence on the bond polarity differs from that of the activation energy in the Arrhenius regime at high temperatures. We show that the fragile-to-strong transition is associated with structural changes occurring between the first and second coordination shells that lead to a decrease in density and an increase in tetrahedral order. In particular, independent of the value of the partial charges, the distribution of the local structures is the same at this dynamic crossover, but we find no evidence that the effect occurs upon crossing the Widom line. In the fragile regime at intermediate temperatures, the relaxation times are well described by a previously proposed model which decomposes the apparent activation energy into a constant single-particle contribution and a temperature-dependent collective contribution. However, our results for silica-like melts do not obey several common relations of the model parameters reported for molecular glass formers.

Studies of Muons in Extensive Air Showers from Ultra-High Energy Cosmic Rays Observed with the Telescope Array Surface Detector

NASA Astrophysics Data System (ADS)

Takeishi, R.; Sagawa, H.; Fukushima, M.; Takeda, M.; Nonaka, T.; Kawata, K.; Kido, E.; Sakurai, N.; Okuda, T.; Ogio, S.; Matthews, J. N.; Stokes, B.

The number of muons in the air shower induced by ultra-high energy cosmic rays (UHECRs) has been measured with surface detector (SD) arrays of various experiments. Monte Carlo (MC) prediction of the number of muons in air showers depends on hadronic interaction models and the primary cosmic ray composition. By comparing the measured number of muons with the MC prediction, hadronic interaction models can be tested. The Pierre Auger Observatory reported that the number of muons measured by water Cherenkov type SD is about 1.8 times larger than the MC prediction for proton with QGSJET II-03 model. The number of muons in the Auger data is also larger than the MC prediction for iron. The Telescope Array experiment adopts plastic scintillator type SD, which is sensitive to the electromagnetic component that is the major part of secondary particles in the air shower. To search for the high muon purity condition in air showers observed by the TA, we divided air shower events into subsets by the zenith angle θ, the azimuth angle ϕ relative to the shower arrival direction projected onto the ground, and the distance R from shower axis. As a result, we found subsets with the high muon purity 65%, and compared the charge density between observed data and MC. The typical ratios of the charge density of the data to that of the MC are 1.71 ± 0.10 at 1870 m < R < 2150 m and 3.24 ± 0.40 at 2850 m < R < 3280 m. The difference in the charge density between the data and the MC is larger at the higher muon purity. These results imply that the excess of the charge density in the data is partly explained by the muon excess.

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

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

Wu, Xiaohua; Zhang, Xiaoli; Wang, Xianlong

2016-04-15

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electronmore » interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.« less

The performance of 3-D graphite doped anodes in microbial electrolysis cells

NASA Astrophysics Data System (ADS)

Yasri, Nael G.; Nakhla, George

2017-02-01

This study investigated the use of granular activated carbon (GAC) as high surface area 3-dimensional (3-D) anode in MECs systems. The interfacial anodes' charge transfer resistance of the doped GAC did not impact the overall performance of MECs. Based on our finding, the 3-D anode packed with GAC-doped with nonconductive calcium sulfide (CaS) outperformed the more conductive iron (II) sulfide (FeS), magnetite (Fe3O4), or GAC without doping. The results showed higher current densities for 3-D CaS (40.1 A/m3), as compared with 3-D FeS (34.4 A/m3), 3-D Fe3O4 (29.8 A/m3), and 3-D GAC (23.1 A/m3). The higher current density in the 3-D CaS translated to higher coulombic efficiency (96.7%), hydrogen yield (3.6 mol H2/mol acetate), and attached biomass per anode mass (54.01 mg COD biomass/g GAC). Although the 3-D MEC achieved similar hydrogen yield, hydrogen recovery efficiency, and COD removal rate to a conventional sandwich type MEC, the current density, coulombic efficiency, and overall energy efficiency were higher.

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

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

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

A theoretical-electron-density databank using a model of real and virtual spherical atoms.

PubMed

Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

2017-08-01

A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

Effect of current density on electron beam induced charging in MgO

NASA Astrophysics Data System (ADS)

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

2005-11-01

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

Charge transport through split photoelectrodes in dye-sensitized solar cells

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

Fakharuddin, Azhar; Ahmed, Irfan; Yusoff, Mashitah M.

2014-04-28

Charge transport and recombination are relatively ignored parameters while upscaling dye-sensitized solar cells (DSCs). Enhanced photovoltaic parameters are anticipated by merely widening the devices physical dimensions, viz., thickness and area as evident from the device design adopted in reported large area DSCs. These strip designs lead to ≤50% loss in photocurrent compared to the high efficiency lab scale devices. Herein, we report that the key to achieving higher current density (J{sub SC}) is optimized diffusion volume rather than the increased photoelectrode area because kinetics of the devices is strongly influenced by the varied choices of diffusion pathways upon increasing themore » electrode area. For a given electrode area and thickness, we altered the photoelectrode design by splitting the electrode into multiple fractions to restrict the electron diffusion pathways. We observed a correlation between the device physical dimensions and its charge collection efficiency via current-voltage and impedance spectroscopy measurements. The modified electrode designs showed >50% increased J{sub SC} due to shorter transport time, higher recombination resistance and enhanced charge collection efficiency compared to the conventional ones despite their similar active volume (∼3.36 × 10{sup −4} cm{sup 3}). A detailed charge transport characteristic of the split devices and their comparison with single electrode configuration is described in this article.« less

Functional adaptation between yeast actin and its cognate myosin motors.

PubMed

Stark, Benjamin C; Wen, Kuo-Kuang; Allingham, John S; Rubenstein, Peter A; Lord, Matthew

2011-09-02

We employed budding yeast and skeletal muscle actin to examine the contribution of the actin isoform to myosin motor function. While yeast and muscle actin are highly homologous, they exhibit different charge density at their N termini (a proposed myosin-binding interface). Muscle myosin-II actin-activated ATPase activity is significantly higher with muscle versus yeast actin. Whether this reflects inefficiency in the ability of yeast actin to activate myosin is not known. Here we optimized the isolation of two yeast myosins to assess actin function in a homogenous system. Yeast myosin-II (Myo1p) and myosin-V (Myo2p) accommodate the reduced N-terminal charge density of yeast actin, showing greater activity with yeast over muscle actin. Increasing the number of negative charges at the N terminus of yeast actin from two to four (as in muscle) had little effect on yeast myosin activity, while other substitutions of charged residues at the myosin interface of yeast actin reduced activity. Thus, yeast actin functions most effectively with its native myosins, which in part relies on associations mediated by its outer domain. Compared with yeast myosin-II and myosin-V, muscle myosin-II activity was very sensitive to salt. Collectively, our findings suggest differing degrees of reliance on electrostatic interactions during weak actomyosin binding in yeast versus muscle. Our study also highlights the importance of native actin isoforms when considering the function of myosins.

Central depression of nuclear charge density distribution

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

Chu Yanyun; Ren Zhongzhou; Center of Theoretical Nuclear Physics, National Laboratory of Heavy-Ion Accelerator, Lanzhou 730000

The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of {sup 46}Ar and {sup 44}S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in {sup 46}Ar and {sup 44}S prefer to occupy the 1d{sub 3/2} state rather than the 2s{sub 1/2} state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of {sup 46}Armore » and {sup 44}S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.« less

Ion heat transport in improved confinement MST plasmas

NASA Astrophysics Data System (ADS)

Xing, Zichuan; Nornberg, Mark; den Hartog, Daniel J.; Kumar, Santhosh; Anderson, Jay K.

2016-10-01

Ion power balance in improved confinement (PPCD) plasmas in MST is dominated by electron collisional heating balanced by charge exchange transport. Neoclassical effects on ions in the RFP are inherently small and PPCD plasmas have reduced turbulence and stochasticity. Thus PPCD plasmas provide a good starting point for a transport model developed to account for collisional equilibration between species, classical conductive energy transport, and energy loss due to charge exchange collisions. This model also allows a possible noncollisional anomalous term to be isolated for study, and correlations between residual magnetic fluctuations during PPCD plasmas and anomalous heating and transport will be investigated. Recent modeling with DEGAS2 Monte Carlo neutral simulation suggests higher core neutral temperature than previously estimated with more simplistic assumptions. However, the working model does not fully account for the electron density increase in the core during PPCD, which is higher than expected from classical particle transport, and neutral and impurity ionization. Other possible mechanisms are considered and analyzed, including more complex impurity charge-state balance and pinch effects. Work supported by the US DOE. DEGAS2 is provided by PPPL.

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

NASA Astrophysics Data System (ADS)

Bhattacharya, Kolahal

2016-03-01

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

Gravity dual of spin and charge density waves

NASA Astrophysics Data System (ADS)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2014-12-01

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

Pair density waves in superconducting vortex halos

NASA Astrophysics Data System (ADS)

Wang, Yuxuan; Edkins, Stephen D.; Hamidian, Mohammad H.; Davis, J. C. Séamus; Fradkin, Eduardo; Kivelson, Steven A.

2018-05-01

We analyze the interplay between a d -wave uniform superconducting and a pair-density-wave (PDW) order parameter in the neighborhood of a vortex. We develop a phenomenological nonlinear sigma model, solve the saddle-point equation for the order-parameter configuration, and compute the resulting local density of states in the vortex halo. The intertwining of the two superconducting orders leads to a charge density modulation with the same periodicity as the PDW, which is twice the period of the charge density wave that arises as a second harmonic of the PDW itself. We discuss key features of the charge density modulation that can be directly compared with recent results from scanning tunneling microscopy and speculate on the role PDW order may play in the global phase diagram of the hole-doped cuprates.

Experimental and computational studies on the electronic excited states of nitrobenzene

NASA Astrophysics Data System (ADS)

Krishnakumar, Sunanda; Das, Asim Kumar; Singh, Param Jeet; Shastri, Aparna; Rajasekhar, B. N.

2016-11-01

The gas phase electronic absorption spectrum of nitrobenzene (C6H5NO2) in the 4.5-11.2 eV region is recorded using synchrotron radiation with a view to comprehend the nature of the excited states. Electronic excited states of nitrobenzene are mainly classified as local excitations within the benzene ring or nitro group and charge transfer excitations between the benzene and nitro group, with some transitions showing percentage from both. The nature of molecular orbitals, their orderings and energies are obtained from density functional theory calculations which help in assigning partially assigned/unassigned features in earlier photoelectron spectroscopy studies. Optimized geometry of ionic nitrobenzene predicts redistribution of charge density in the benzene ring rather than the nitro group resulting in stabilization of the benzene ring π orbitals in comparison to the neutral molecule. Time dependent density functional theory computations are found to describe the experimental spectra well with respect to energies, relative intensities and nature of the observed transitions in terms of valence, Rydberg or charge transfer type. New insights into the interpretation of 1B2u←1A1g and 1B1u←1A1g shifted benzene transitions in light of the present computational calculations are presented. The first few members of the ns, np and nd type Rydberg series in nitrobenzene, converging to the first six ionization potentials, identified in the spectra as weak but sharp peaks are reported for the first time. In general, transitions to the lowest three unoccupied molecular orbitals 4b1, 3a2 and 5b1 are valence or charge transfer in nature, while excitations to higher orbitals are predominantly Rydberg in nature. This work presents a consolidated experimental study and theoretical interpretation of the electronic absorption spectrum of nitrobenzene.

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

PubMed

Saravanan, Kandasamy; Kalaiarasi, Chinnasamy; Kumaradhas, Poomani

2017-12-01

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

Atomistic and molecular effects in electric double layers at high surface charges

DOE PAGES

Templeton, Jeremy Alan; Lee, Jonathan; Mani, Ali

2015-06-16

Here, the Poisson–Boltzmann theory for electrolytes near a charged surface is known to be invalid due to unaccounted physics associated with high ion concentration regimes. In order to investigate this regime, fluids density functional theory (f-DFT) and molecular dynamics (MD) simulations were used to determine electric surface potential as a function of surface charge. Based on these detailed computations, for electrolytes with nonpolar solvent, the surface potential is shown to depend quadratically on the surface charge in the high charge limit. We demonstrate that modified Poisson–Boltzmann theories can model this limit if they are augmented with atomic packing densities providedmore » by MD. However, when the solvent is a highly polar molecule water an intermediate regime is identified in which a constant capacitance is realized. Simulation results demonstrate the mechanism underlying this regime, and for the salt water system studied here, it persists throughout the range of physically realistic surface charge densities so the potential’s quadratic surface charge dependence is not obtained.« less

Multi-frequency inversion-charge pumping for charge separation and mobility analysis in high-k/InGaAs metal-oxide-semiconductor field-effect transistors

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

Djara, V.; Cherkaoui, K.; Negara, M. A.

2015-11-28

An alternative multi-frequency inversion-charge pumping (MFICP) technique was developed to directly separate the inversion charge density (N{sub inv}) from the trapped charge density in high-k/InGaAs metal-oxide-semiconductor field-effect transistors (MOSFETs). This approach relies on the fitting of the frequency response of border traps, obtained from inversion-charge pumping measurements performed over a wide range of frequencies at room temperature on a single MOSFET, using a modified charge trapping model. The obtained model yielded the capture time constant and density of border traps located at energy levels aligned with the InGaAs conduction band. Moreover, the combination of MFICP and pulsed I{sub d}-V{sub g}more » measurements enabled an accurate effective mobility vs N{sub inv} extraction and analysis. The data obtained using the MFICP approach are consistent with the most recent reports on high-k/InGaAs.« less

A Novel Method for Measuring Electrical Conductivity of High Insulating Oil Using Charge Decay

NASA Astrophysics Data System (ADS)

Wang, Z. Q.; Qi, P.; Wang, D. S.; Wang, Y. D.; Zhou, W.

2016-05-01

For the high insulating oil, it is difficult to measure the conductivity precisely using voltammetry method. A high-precision measurementis proposed for measuring bulk electrical conductivity of high insulating oils (about 10-9--10-15S/m) using charge decay. The oil is insulated and charged firstly, and then grounded fully. During the experimental procedure, charge decay is observed to show an exponential law according to "Ohm" theory. The data of time dependence of charge density is automatically recorded using an ADAS and a computer. Relaxation time constant is fitted from the data using Gnuplot software. The electrical conductivity is calculated using relaxation time constant and dielectric permittivity. Charge density is substituted by electric potential, considering charge density is difficult to measure. The conductivity of five kinds of oils is measured. Using this method, the conductivity of diesel oil is easily measured to beas low as 0.961 pS/m, as shown in Fig. 5.

Low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene

NASA Astrophysics Data System (ADS)

Hu, Bo

2015-08-01

Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In the presence of both electron-hole puddles and band gap induced by charged impurities, we calculate low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene. Our calculated conductivity results are in excellent agreement with published experimental data in all compensated gate voltage regime of study by using potential fluctuation parameter as only one free fitting parameter, indicating that both electron-hole puddles and band gap induced by charged impurities play an important role in carrier transport. More importantly, we also find that the conductivity not only depends strongly on the total charged impurity density, but also on the top layer charged impurity density, which is different from that obtained by neglecting the opening of band gap, especially for bilayer graphene with high top layer charged impurity density.

Charge carrier dynamics in organic semiconductors and their donor-acceptor composites: Numerical modeling of time-resolved photocurrent

NASA Astrophysics Data System (ADS)

Johnson, Brian; Kendrick, Mark J.; Ostroverkhova, Oksana

2013-09-01

We present a model that describes nanosecond (ns) time-scale photocurrent dynamics in functionalized anthradithiophene (ADT) films and ADT-based donor-acceptor (D/A) composites. By fitting numerically simulated photocurrents to experimental data, we quantify contributions of multiple pathways of charge carrier photogeneration to the photocurrent, as well as extract parameters that characterize charge transport (CT) in organic films including charge carrier mobilities, trap densities, hole trap depth, and trapping and recombination rates. In pristine ADT films, simulations revealed two competing charge photogeneration pathways: fast, occurring on picosecond (ps) or sub-ps time scales with efficiencies below 10%, and slow, which proceeds at the time scale of tens of nanoseconds, with efficiencies of about 11%-12%, at the applied electric fields of 40-80 kV/cm. The relative contribution of these pathways to the photocurrent was electric field dependent, with the contribution of the fast process increasing with applied electric field. However, the total charge photogeneration efficiency was weakly electric field dependent exhibiting values of 14%-20% of the absorbed photons. The remaining 80%-86% of the photoexcitation did not contribute to charge carrier generation at these time scales. In ADT-based D/A composites with 2 wt.% acceptor concentration, an additional pathway of charge photogeneration that proceeds via CT exciton dissociation contributed to the total charge photogeneration. In the composite with the functionalized pentacene (Pn) acceptor, which exhibits strong exciplex emission from a tightly bound D/A CT exciton, the contribution of the CT state to charge generation was small, ˜8%-12% of the total number of photogenerated charge carriers, dependent on the electric field. In contrast, in the composite with PCBM acceptor, the CT state contributed about a half of all photogenerated charge carriers. In both D/A composites, the charge carrier mobilities were reduced and trap densities and average trap depths were increased, as compared to a pristine ADT donor film. A considerably slower recombination of free holes with trapped electrons was found in the composite with the PCBM acceptor, which led to slower decays of the transient photocurrent and considerably higher charge retention, as compared to a pristine ADT donor film and the composite with the functionalized Pn acceptor.

Vacancy charged defects in two-dimensional GaN

NASA Astrophysics Data System (ADS)

González, Roberto; López-Pérez, William; González-García, Álvaro; Moreno-Armenta, María G.; González-Hernández, Rafael

2018-03-01

In this paper, we have studied the structural and electronic properties of vacancy charged defects in the graphene phase (honeycomb type) of gallium nitride (g-GaN) by using first-principle calculations within the framework of the Density Functional Theory. It is found that the vacancies introduce defect levels in the band gap, and these generate a total magnetization in the g-GaN system. The formation energy with different charge states for the vacancies of gallium and nitrogen were calculated, obtaining higher energies than the GaN wurtzite phase (w-GaN). Furthermore, nitrogen vacancies were found to be more stable than gallium vacancies in a whole range of electronic chemical potential. Finally, gallium and nitrogen vacancies produce a nonzero magnetic moment in g-GaN, making it a potential candidate for future spintronics applications.

Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer

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

Reslan, Randa; Lopata, Kenneth; Arntsen, Christopher

2012-12-14

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene molecules. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of charge transfer is shown to be significantly larger than the commonly used static approximation (i.e., LUMO+1–LUMO of the neutral dimer, or HOMO–LUMO of the charged dimer), up to an order of magnitude higher at 6 Å. These results offer a word of cautionmore » for calculations involving large separations, as in organic photovoltaics, where care must be taken when using a static picture to model charge transfer.« less

Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer

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

Reslan, Randa; Lopata, Kenneth A.; Arntsen, Christopher D.

2012-12-14

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene dimers. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of charge transfer is shown to be significantly larger than the commonly used static approximation (i.e., LUMO+1 - LUMO of the neutral dimer, or HOMO - LUMO of the charged dimer), up to an order of magnitude higher at 6 Å. These results offermore » a word of caution for calculations involving large separations, as in organic photovoltaics, where care must be taken when using a static picture to model charge transfer.« less

Generalized Skyrme model with the loosely bound potential

NASA Astrophysics Data System (ADS)

Gudnason, Sven Bjarke; Zhang, Baiyang; Ma, Nana

2016-12-01

We study a generalization of the loosely bound Skyrme model which consists of the Skyrme model with a sixth-order derivative term—motivated by its fluidlike properties—and the second-order loosely bound potential—motivated by lowering the classical binding energies of higher-charged Skyrmions. We use the rational map approximation for the Skyrmion of topological charge B =4 , calculate the binding energy of the latter, and estimate the systematic error in using this approximation. In the parameter space that we can explore within the rational map approximation, we find classical binding energies as low as 1.8%, and once taking into account the contribution from spin-isospin quantization, we obtain binding energies as low as 5.3%. We also calculate the contribution from the sixth-order derivative term to the electric charge density and axial coupling.

Charge injection and accumulation in organic light-emitting diode with PEDOT:PSS anode

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

Weis, Martin, E-mail: martin.weis@stuba.sk; Otsuka, Takako; Taguchi, Dai

2015-04-21

Organic light-emitting diode (OLED) displays using flexible substrates have many attractive features. Since transparent conductive oxides do not fit the requirements of flexible devices, conductive polymer poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS) has been proposed as an alternative. The charge injection and accumulation in OLED devices with PEDOT:PSS anodes are investigated and compared with indium tin oxide anode devices. Higher current density and electroluminescence light intensity are achieved for the OLED device with a PEDOT:PSS anode. The electric field induced second-harmonic generation technique is used for direct observation of temporal evolution of electric fields. It is clearly demonstrated that the improvement in the devicemore » performance of the OLED device with a PEDOT:PSS anode is associated with the smooth charge injection and accumulation.« less

Green's function enriched Poisson solver for electrostatics in many-particle systems

NASA Astrophysics Data System (ADS)

Sutmann, Godehard

2016-06-01

A highly accurate method is presented for the construction of the charge density for the solution of the Poisson equation in particle simulations. The method is based on an operator adjusted source term which can be shown to produce exact results up to numerical precision in the case of a large support of the charge distribution, therefore compensating the discretization error of finite difference schemes. This is achieved by balancing an exact representation of the known Green's function of regularized electrostatic problem with a discretized representation of the Laplace operator. It is shown that the exact calculation of the potential is possible independent of the order of the finite difference scheme but the computational efficiency for higher order methods is found to be superior due to a faster convergence to the exact result as a function of the charge support.

Alignment of dust grains in ionized regions

NASA Technical Reports Server (NTRS)

Anderson, Nels; Watson, William D.

1993-01-01

The rate at which charged dust grains in a plasma are torqued by passing ions and electrons is calculated. When photo-emission of electrons is not important, attraction of ions by the grain monopole potential increases the rate at which the grains' spins are dealigned by nearly an order of magnitude. Consequently, the energy density of the magnetic field required to align grains in an H II region may be increased by about an order of magnitude. In contrast, electric dipole and quadrupole moments are unlikely to produce large dealignment rates for grains of modest length-to-width ratio. Nonetheless, for positively charged grains these higher-order moments likely prevent monopole repulsion of ions from reducing the dealignment rate far below that for neutral grains. The presence of positive grain charge therefore does not greatly facilitate grain alignment in an H II region.

Charge Separation and Triplet Exciton Formation Pathways in Small-Molecule Solar Cells as Studied by Time-Resolved EPR Spectroscopy

DOE PAGES

Thomson, Stuart A. J.; Niklas, Jens; Mardis, Kristy L.; ...

2017-09-13

Organic solar cells are a promising renewable energy technology, offering the advantages of mechanical flexibility and solution processability. An understanding of the electronic excited states and charge separation pathways in these systems is crucial if efficiencies are to be further improved. Here we use light induced electron paramagnetic resonance (LEPR) spectroscopy and density functional theory calculations (DFT) to study the electronic excited states, charge transfer (CT) dynamics and triplet exciton formation pathways in blends of the small molecule donors (DTS(FBTTh 2) 2, DTS(F2BTTh 2) 2, DTS(PTTh 2) 2, DTG(FBTTh 2) 2 and DTG(F2BTTh 2) 2) with the fullerene derivative PCmore » 61BM. Using high frequency EPR the g-tensor of the positive polaron on the donor molecules was determined. The experimental results are compared with DFT calculations which reveal that the spin density of the polaron is distributed over a dimer or trimer. Time-resolved EPR (TR-EPR) spectra attributed to singlet CT states were identified and the polarization patterns revealed similar charge separation dynamics in the four fluorobenzothiadiazole donors, while charge separation in the DTS(PTTh 2) 2 blend is slower. Using TR-EPR we also investigated the triplet exciton formation pathways in the blend. The polarization patterns reveal that the excitons originate from both intersystem crossing (ISC) and back electron transfer (BET) processes. The DTS(PTTh 2) 2 blend was found to contain substantially more triplet excitons formed by BET than the fluorobenzothiadiazole blends. As a result, the higher BET triplet exciton population in the DTS(PTTh 2) 2 blend is in accordance with the slower charge separation dynamics observed in this blend.« less

Charge Separation and Triplet Exciton Formation Pathways in Small Molecule Solar Cells as Studied by Time-resolved EPR Spectroscopy.

PubMed

Thomson, Stuart A J; Niklas, Jens; Mardis, Kristy L; Mallares, Christopher; Samuel, Ifor D W; Poluektov, Oleg G

2017-10-19

Organic solar cells are a promising renewable energy technology, offering the advantages of mechanical flexibility and solution processability. An understanding of the electronic excited states and charge separation pathways in these systems is crucial if efficiencies are to be further improved. Here we use light induced electron paramagnetic resonance (LEPR) spectroscopy and density functional theory calculations (DFT) to study the electronic excited states, charge transfer (CT) dynamics and triplet exciton formation pathways in blends of the small molecule donors (DTS(FBTTh 2 ) 2 , DTS(F 2 BTTh 2 ) 2 , DTS(PTTh 2 ) 2 , DTG(FBTTh 2 ) 2 and DTG(F 2 BTTh 2 ) 2 ) with the fullerene derivative PC 61 BM. Using high frequency EPR the g-tensor of the positive polaron on the donor molecules was determined. The experimental results are compared with DFT calculations which reveal that the spin density of the polaron is distributed over a dimer or trimer. Time-resolved EPR (TR-EPR) spectra attributed to singlet CT states were identified and the polarization patterns revealed similar charge separation dynamics in the four fluorobenzothiadiazole donors, while charge separation in the DTS(PTTh 2 ) 2 blend is slower. Using TR-EPR we also investigated the triplet exciton formation pathways in the blend. The polarization patterns reveal that the excitons originate from both intersystem crossing (ISC) and back electron transfer (BET) processes. The DTS(PTTh 2 ) 2 blend was found to contain substantially more triplet excitons formed by BET than the fluorobenzothiadiazole blends. The higher BET triplet exciton population in the DTS(PTTh 2 ) 2 blend is in accordance with the slower charge separation dynamics observed in this blend.

Charge Separation and Triplet Exciton Formation Pathways in Small-Molecule Solar Cells as Studied by Time-Resolved EPR Spectroscopy

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

Thomson, Stuart A. J.; Niklas, Jens; Mardis, Kristy L.

Organic solar cells are a promising renewable energy technology, offering the advantages of mechanical flexibility and solution processability. An understanding of the electronic excited states and charge separation pathways in these systems is crucial if efficiencies are to be further improved. Here we use light induced electron paramagnetic resonance (LEPR) spectroscopy and density functional theory calculations (DFT) to study the electronic excited states, charge transfer (CT) dynamics and triplet exciton formation pathways in blends of the small molecule donors (DTS(FBTTh 2) 2, DTS(F2BTTh 2) 2, DTS(PTTh 2) 2, DTG(FBTTh 2) 2 and DTG(F2BTTh 2) 2) with the fullerene derivative PCmore » 61BM. Using high frequency EPR the g-tensor of the positive polaron on the donor molecules was determined. The experimental results are compared with DFT calculations which reveal that the spin density of the polaron is distributed over a dimer or trimer. Time-resolved EPR (TR-EPR) spectra attributed to singlet CT states were identified and the polarization patterns revealed similar charge separation dynamics in the four fluorobenzothiadiazole donors, while charge separation in the DTS(PTTh 2) 2 blend is slower. Using TR-EPR we also investigated the triplet exciton formation pathways in the blend. The polarization patterns reveal that the excitons originate from both intersystem crossing (ISC) and back electron transfer (BET) processes. The DTS(PTTh 2) 2 blend was found to contain substantially more triplet excitons formed by BET than the fluorobenzothiadiazole blends. As a result, the higher BET triplet exciton population in the DTS(PTTh 2) 2 blend is in accordance with the slower charge separation dynamics observed in this blend.« less

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

PubMed

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

2015-12-30

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

On the correct interpretation of the low voltage regime in intrinsic single-carrier devices.

PubMed

Röhr, Jason A; Kirchartz, Thomas; Nelson, Jenny

2017-05-24

We discuss the approach of determining the charge-carrier density of a single-carrier device by combining Ohm's law and the Mott-Gurney law. We show that this approach is seldom valid, due to the fact that whenever Ohm's law is applicable the Mott-Gurney law is usually not, and vice versa. We do this using a numerical drift-diffusion solver to calculate the current density-voltage curves and the charge-carrier density, with increasing doping concentration. As this doping concentration is increased to very large values, using Ohm's law becomes a sensible way of measuring the product of mobility and doping density in the sample. However, in the high-doping limit, the current is no longer governed by space-charge and it will no longer be possible to determine the charge-carrier mobility using the Mott-Gurney law. This leaves the value for the mobility as an unknown in the mobility-doping density product in Ohm's law. We also show that, when the charge-carrier mobility for an intrinsic semiconductor is known in advance, the carrier density is underestimated up to many orders of magnitude if Ohm's law is used. We finally seek to establish a window of conditions where the two methods can be combined to yield reasonable results.

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.

Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources

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

Odorici, F., E-mail: fabrizio.odorici@bo.infn.it; Malferrari, L.; Montanari, A.

Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to “screen” the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used,more » as explained by plasma diffusion models.« less

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

PubMed

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

2016-03-07

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

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

PubMed

Gaus, Michael; Cui, Qiang; Elstner, Marcus

2012-04-10

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

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

PubMed

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

2018-05-10

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

Symmetry-protected topological phases of one-dimensional interacting fermions with spin-charge separation

NASA Astrophysics Data System (ADS)

Montorsi, Arianna; Dolcini, Fabrizio; Iotti, Rita C.; Rossi, Fausto

2017-06-01

The low energy behavior of a huge variety of one-dimensional interacting spinful fermionic systems exhibits spin-charge separation, described in the continuum limit by two sine-Gordon models decoupled in the charge and spin channels. Interaction is known to induce, besides the gapless Luttinger liquid phase, eight possible gapped phases, among which are the Mott, Haldane, charge-/spin-density, and bond-ordered wave insulators, and the Luther Emery liquid. Here we prove that some of these physically distinct phases have nontrivial topological properties, notably the presence of degenerate protected edge modes with fractionalized charge/spin. Moreover, we show that the eight gapped phases are in one-to-one correspondence with the symmetry-protected topological (SPT) phases classified by group cohomology theory in the presence of particle-hole symmetry P. The latter result is also exploited to characterize SPT phases by measurable nonlocal order parameters which follow the system evolution to the quantum phase transition. The implications on the appearance of exotic orders in the class of microscopic Hubbard Hamiltonians, possibly without P symmetry at higher energies, are discussed.

Hybrid capacitors utilizing halogen-based redox reactions at interface between carbon positive electrode and aqueous electrolytes

NASA Astrophysics Data System (ADS)

Yamazaki, Shigeaki; Ito, Tatsuya; Murakumo, Yuka; Naitou, Masashi; Shimooka, Toshiharu; Yamagata, Masaki; Ishikawa, Masashi

2016-09-01

We propose novel hybrid capacitors (HCs) with electrolyte-involved redox reactions of bromide or iodide species by pretreatment of an activated carbon positive electrode. The treatment is simple; impregnation of pores at an activated carbon fiber cloth (ACFC) as a positive electrode with bromine- or iodine-containing water before cell assembly. The treated positive electrode is applied to a HC cell with a non-treated negative electrode of ACFC and its electrochemical performance is investigated by galvanostatic cycling and leakage current tests. Few studies on such "electrolytic" charge storage systems have provided acceptable capacitor performance because of inevitable self-discharge caused by diffusion of charged species form an electrode to the other one through an electrolyte. Nevertheless, our electrolyte-redox-based HCs show excellent performance without undesirable diffusion of charged species. Moreover, the present HC utilizing a bromide redox system fulfills a practical cell voltage of 1.8 V in spite of an aqueous electrolyte system. This high voltage provides excellent energy density, which is 5 times higher than that in a conventional aqueous electric double-layer capacitor (EDLC), and 1.2 times higher even than that in a 2.7 V-class non-aqueous EDLC, while keeping high charge-discharge rate capability.

Charge and Spin Currents in Open-Shell Molecules:  A Unified Description of NMR and EPR Observables.

PubMed

Soncini, Alessandro

2007-11-01

The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin-orbit coupling (e.g., for organic radicals) is analyzed in terms of spin and charge current density vector fields. The ab initio calculation of the spin and charge current density response has been implemented at the Restricted Open-Shell Hartree-Fock, Unrestricted Hartree-Fock, and unrestricted GGA-DFT level of theory. On the basis of this formalism, we introduce the definition of nuclear hyperfine coupling density, a scalar function of position providing a partition of the EPR observable over the molecular domain. Ab initio maps of spin and charge current density and hyperfine coupling density for small radicals are presented and discussed in order to illustrate the interpretative advantages of the newly introduced approach. Recent NMR experiments providing evidence for the existence of diatropic ring currents in the open-shell singlet pancake-bonded dimer of the neutral phenalenyl radical are directly assessed via the visualization of the induced current density.

Experimental and theoretical charge density studies at subatomic resolution.

PubMed

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

2011-11-17

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

Quantitative nanoscale electrostatics of viruses

NASA Astrophysics Data System (ADS)

Hernando-Pérez, M.; Cartagena-Rivera, A. X.; Lošdorfer Božič, A.; Carrillo, P. J. P.; San Martín, C.; Mateu, M. G.; Raman, A.; Podgornik, R.; de Pablo, P. J.

2015-10-01

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed φ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr04274g

Systematic Approach to Electrostatically Induced 2D Crystallization of Nanoparticles at Liquid Interfaces

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

Fukuto, M.; Kewalramani, S.; Wang, S.

2011-02-07

We report an experimental demonstration of a strategy for inducing two-dimensional (2D) crystallization of charged nanoparticles on oppositely charged fluid interfaces. This strategy aims to maximize the interfacial adsorption of nanoparticles, and hence their lateral packing density, by utilizing a combination of weakly charged particles and a high surface charge density on the planar interface. In order to test this approach, we investigated the assembly of cowpea mosaic virus (CPMV) on positively charged lipid monolayers at the aqueous solution surface, by means of in situ X-ray scattering measurements at the liquid-vapor interface. The assembly was studied as a function ofmore » the solution pH, which was used to vary the charge on CPMV, and of the mole fraction of the cationic lipid in the binary lipid monolayer, which set the interface charge density. The 2D crystallization of CPMV occurred in a narrow pH range just above the particle's isoelectric point, where the particle charge was weakly negative, and only when the cationic-lipid fraction in the monolayer exceeded a threshold. The observed 2D crystals exhibited nearly the same packing density as the densest lattice plane within the known 3D crystals of CPMV. The above electrostatic approach of maximizing interfacial adsorption may provide an efficient route to the crystallization of nanoparticles at aqueous interfaces.« less

Microscopic coexistence of magnetism and superconductivity in charge-compensated Ba1-xKx(Fe1-yCoy)2As2

NASA Astrophysics Data System (ADS)

Goltz, Til; Zinth, Veronika; Johrendt, Dirk; Rosner, Helge; Pascua, Gwendolyne; Luetkens, Hubertus; Materne, Philipp; Klauss, Hans-Henning

2014-04-01

We present a detailed investigation of the electronic phase diagram of effectively charge compensated Ba1-xKx(Fe1-yCoy)2As2 with x /2≈y. Our experimental study by means of x-ray diffraction, Mössbauer spectroscopy, muon spin relaxation and ac-susceptibility measurements on polycrystalline samples is complemented by density functional electronic structure calculations. For low substitution levels of x /2≈y≤0.13, the system displays an orthorhombically distorted and antiferromagnetically ordered ground state. The low-temperature structural and magnetic order parameters are successively reduced with increasing substitution level. We observe a linear relationship between the structural and the magnetic order parameter as a function of temperature and substitution level for x /2≈y≤0.13. At intermediate substitution levels in the range between 0.13 and 0.19, we find superconductivity with a maximum Tc of 15 K coexisting with static magnetic order on a microscopic length scale. For higher substitution levels x /2≈y≥0.25, a tetragonal nonmagnetic ground state is observed. Our DFT calculations yield a significant reduction of the Fe 3d density of states at the Fermi energy and a strong suppression of the ordered magnetic moment in excellent agreement with experimental results. The appearance of superconductivity within the antiferromagnetic state can by explained by the introduction of disorder due to nonmagnetic impurities to a system with a constant charge carrier density.

Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.

Measurement of underlying event characteristics using charged particles in pp collisions at s=900GeV and 7 TeV with the ATLAS detector

NASA Astrophysics Data System (ADS)

Aad, G.; Abbott, B.; Abdallah, J.; Abdelalim, A. A.; Abdesselam, A.; Abdinov, O.; Abi, B.; Abolins, M.; Abramowicz, H.; Abreu, H.; Acerbi, E.; Acharya, B. S.; Ackers, M.; Adams, D. L.; Addy, T. N.; Adelman, J.; Aderholz, M.; Adomeit, S.; Adragna, P.; Adye, T.; Aefsky, S.; Aguilar-Saavedra, J. A.; Aharrouche, M.; Ahlen, S. P.; Ahles, F.; Ahmad, A.; Ahmed, H.; Ahsan, M.; Aielli, G.; Akdogan, T.; Åkesson, T. P. A.; Akimoto, G.; Akimov, A. V.; Alam, M. S.; Alam, M. A.; Albrand, S.; Aleksa, M.; Aleksandrov, I. N.; Aleppo, M.; Alessandria, F.; Alexa, C.; Alexander, G.; Alexandre, G.; Alexopoulos, T.; Alhroob, M.; Aliev, M.; Alimonti, G.; Alison, J.; Aliyev, M.; Allport, P. P.; Allwood-Spiers, S. E.; Almond, J.; Aloisio, A.; Alon, R.; Alonso, A.; Alonso, J.; Alviggi, M. G.; Amako, K.; Amaral, P.; Amelung, C.; Ammosov, V. V.; Amorim, A.; Amorós, G.; Amram, N.; Anastopoulos, C.; Andeen, T.; Anders, C. F.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Andrieux, M.-L.; Anduaga, X. S.; Angerami, A.; Anghinolfi, F.; Anjos, N.; Annovi, A.; Antonaki, A.; Antonelli, M.; Antonelli, S.; Antos, J.; Antunovic, B.; Anulli, F.; Aoun, S.; Apolle, R.; Arabidze, G.; Aracena, I.; Arai, Y.; Arce, A. T. H.; Archambault, J. P.; Arfaoui, S.; Arguin, J.-F.; Argyropoulos, T.; Arik, E.; Arik, M.; Armbruster, A. J.; Arms, K. E.; Armstrong, S. R.; Arnaez, O.; Arnault, C.; Artamonov, A.; Arutinov, D.; Asai, S.; Asfandiyarov, R.; Ask, S.; Åsman, B.; Asquith, L.; Assamagan, K.; Astbury, A.; Astvatsatourov, A.; Atoian, G.; Aubert, B.; Auerbach, B.; Auge, E.; Augsten, K.; Aurousseau, M.; Austin, N.; Avramidou, R.; Axen, D.; Ay, C.; Azuelos, G.; Azuma, Y.; Baak, M. A.; Baccaglioni, G.; Bacci, C.; Bach, A. M.; Bachacou, H.; Bachas, K.; Bachy, G.; Backes, M.; Badescu, E.; Bagnaia, P.; Bai, Y.; Bailey, D. C.; Bain, T.; Baines, J. T.; Baker, O. K.; Baker, S.; Baltasar Dos Santos Pedrosa, F.; Banas, E.; Banerjee, P.; Banerjee, Sw.; Banfi, D.; Bangert, A.; Bansal, V.; Bansil, H. 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M.; Romeo, G.; Romero Maltrana, D.; Roos, L.; Ros, E.; Rosati, S.; Rose, M.; Rosenbaum, G. A.; Rosenberg, E. I.; Rosendahl, P. L.; Rosselet, L.; Rossetti, V.; Rossi, E.; Rossi, L. P.; Rossi, L.; Rotaru, M.; Roth, I.; Rothberg, J.; Rottländer, I.; Rousseau, D.; Royon, C. R.; Rozanov, A.; Rozen, Y.; Ruan, X.; Rubinskiy, I.; Ruckert, B.; Ruckstuhl, N.; Rud, V. I.; Rudolph, G.; Rühr, F.; Ruggieri, F.; Ruiz-Martinez, A.; Rulikowska-Zarebska, E.; Rumiantsev, V.; Rumyantsev, L.; Runge, K.; Runolfsson, O.; Rurikova, Z.; Rusakovich, N. A.; Rust, D. R.; Rutherfoord, J. P.; Ruwiedel, C.; Ruzicka, P.; Ryabov, Y. F.; Ryadovikov, V.; Ryan, P.; Rybkin, G.; Ryder, N. C.; Rzaeva, S.; Saavedra, A. F.; Sadeh, I.; Sadrozinski, H. F.-W.; Sadykov, R.; Safai Tehrani, F.; Sakamoto, H.; Salamanna, G.; Salamon, A.; Saleem, M.; Salihagic, D.; Salnikov, A.; Salt, J.; Salvachua Ferrando, B. M.; Salvatore, D.; Salvatore, F.; Salvucci, A.; Salzburger, A.; Sampsonidis, D.; Samset, B. H.; Sandaker, H.; Sander, H. G.; Sanders, M. P.; Sandhoff, M.; Sandhu, P.; Sandoval, T.; Sandstroem, R.; Sandvoss, S.; Sankey, D. P. C.; Sansoni, A.; Santamarina Rios, C.; Santoni, C.; Santonico, R.; Santos, H.; Saraiva, J. G.; Sarangi, T.; Sarkisyan-Grinbaum, E.; Sarri, F.; Sartisohn, G.; Sasaki, O.; Sasaki, T.; Sasao, N.; Satsounkevitch, I.; Sauvage, G.; Savard, P.; Savinov, V.; Savva, P.; Sawyer, L.; Saxon, D. H.; Says, L. P.; Sbarra, C.; Sbrizzi, A.; Scallon, O.; Scannicchio, D. A.; Schaarschmidt, J.; Schacht, P.; Schäfer, U.; Schaetzel, S.; Schaffer, A. C.; Schaile, D.; Schamberger, R. D.; Schamov, A. G.; Scharf, V.; Schegelsky, V. A.; Scheirich, D.; Scherzer, M. I.; Schiavi, C.; Schieck, J.; Schioppa, M.; Schlenker, S.; Schlereth, J. L.; Schmidt, E.; Schmidt, M. P.; Schmieden, K.; Schmitt, C.; Schmitz, M.; Schöning, A.; Schott, M.; Schouten, D.; Schovancova, J.; Schram, M.; Schreiner, A.; Schroeder, C.; Schroer, N.; Schroers, M.; Schuh, S.; Schuler, G.; Schultes, J.; Schultz-Coulon, H.-C.; Schumacher, J. W.; Schumacher, M.; Schumm, B. A.; Schune, Ph.; Schwanenberger, C.; Schwartzman, A.; Schweiger, D.; Schwemling, Ph.; Schwienhorst, R.; Schwierz, R.; Schwindling, J.; Scott, W. G.; Searcy, J.; Sedykh, E.; Segura, E.; Seidel, S. C.; Seiden, A.; Seifert, F.; Seixas, J. M.; Sekhniaidze, G.; Seliverstov, D. M.; Sellden, B.; Sellers, G.; Seman, M.; Semprini-Cesari, N.; Serfon, C.; Serin, L.; Seuster, R.; Severini, H.; Sevior, M. E.; Sfyrla, A.; Shabalina, E.; Shamim, M.; Shan, L. Y.; Shank, J. T.; Shao, Q. T.; Shapiro, M.; Shatalov, P. B.; Shaver, L.; Shaw, C.; Shaw, K.; Sherman, D.; Sherwood, P.; Shibata, A.; Shimizu, S.; Shimojima, M.; Shin, T.; Shmeleva, A.; Shochet, M. J.; Short, D.; Shupe, M. A.; Sicho, P.; Sidoti, A.; Siebel, A.; Siegert, F.; Siegrist, J.; Sijacki, Dj.; Silbert, O.; Silva, J.; Silver, Y.; Silverstein, D.; Silverstein, S. B.; Simak, V.; Simic, Lj.; Simion, S.; Simmons, B.; Simonyan, M.; Sinervo, P.; Sinev, N. B.; Sipica, V.; Siragusa, G.; Sisakyan, A. N.; Sivoklokov, S. Yu.; Sjölin, J.; Sjursen, T. B.; Skinnari, L. A.; Skovpen, K.; Skubic, P.; Skvorodnev, N.; Slater, M.; Slavicek, T.; Sliwa, K.; Sloan, T. J.; Sloper, J.; Smakhtin, V.; Smirnov, S. Yu.; Smirnova, L. N.; Smirnova, O.; Smith, B. C.; Smith, D.; Smith, K. M.; Smizanska, M.; Smolek, K.; Snesarev, A. A.; Snow, S. W.; Snow, J.; Snuverink, J.; Snyder, S.; Soares, M.; Sobie, R.; Sodomka, J.; Soffer, A.; Solans, C. A.; Solar, M.; Solc, J.; Soldevila, U.; Solfaroli Camillocci, E.; Solodkov, A. A.; Solovyanov, O. V.; Sondericker, J.; Soni, N.; Sopko, V.; Sopko, B.; Sorbi, M.; Sosebee, M.; Soukharev, A.; Spagnolo, S.; Spanò, F.; Spighi, R.; Spigo, G.; Spila, F.; Spiriti, E.; Spiwoks, R.; Spousta, M.; Spreitzer, T.; Spurlock, B.; St. Denis, R. D.; Stahl, T.; Stahlman, J.; Stamen, R.; Stanecka, E.; Stanek, R. W.; Stanescu, C.; Stapnes, S.; Starchenko, E. A.; Stark, J.; Staroba, P.; Starovoitov, P.; Staude, A.; Stavina, P.; Stavropoulos, G.; Steele, G.; Stefanidis, E.; Steinbach, P.; Steinberg, P.; Stekl, I.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stevenson, K.; Stewart, G. A.; Stockmanns, T.; Stockton, M. C.; Stodulski, M.; Stoerig, K.; Stoicea, G.; Stonjek, S.; Strachota, P.; Stradling, A. R.; Straessner, A.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strang, M.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Strong, J. A.; Stroynowski, R.; Strube, J.; Stugu, B.; Stumer, I.; Stupak, J.; Sturm, P.; Soh, D. A.; Su, D.; Subramania, S.; Sugaya, Y.; Sugimoto, T.; Suhr, C.; Suita, K.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Sushkov, S.; Susinno, G.; Sutton, M. R.; Suzuki, Y.; Sviridov, Yu. M.; Swedish, S.; Sykora, I.; Sykora, T.; Szeless, B.; Sánchez, J.; Ta, D.; Tackmann, K.; Taffard, A.; Tafirout, R.; Taga, A.; Taiblum, N.; Takahashi, Y.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Talby, M.; Talyshev, A.; Tamsett, M. C.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tanaka, S.; Tanaka, Y.; Tani, K.; Tannoury, N.; Tappern, G. P.; Tapprogge, S.; Tardif, D.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tassi, E.; Tatarkhanov, M.; Taylor, C.; Taylor, F. E.; Taylor, G.; Taylor, G. N.; Taylor, W.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Ten Kate, H.; Teng, P. K.; Tennenbaum-Katan, Y. D.; Terada, S.; Terashi, K.; Terron, J.; Terwort, M.; Testa, M.; Teuscher, R. J.; Tevlin, C. M.; Thadome, J.; Therhaag, J.; Theveneaux-Pelzer, T.; Thioye, M.; Thoma, S.; Thomas, J. P.; Thompson, E. N.; Thompson, P. D.; Thompson, P. D.; Thompson, A. S.; Thomson, E.; Thomson, M.; Thun, R. P.; Tic, T.; Tikhomirov, V. O.; Tikhonov, Y. A.; Timmermans, C. J. W. P.; Tipton, P.; Tique Aires Viegas, F. J.; Tisserant, S.; Tobias, J.; Toczek, B.; Todorov, T.; Todorova-Nova, S.; Toggerson, B.; Tojo, J.; Tokár, S.; Tokunaga, K.; Tokushuku, K.; Tollefson, K.; Tomoto, M.; Tompkins, L.; Toms, K.; Tonazzo, A.; Tong, G.; Tonoyan, A.; Topfel, C.; Topilin, N. D.; Torchiani, I.; Torrence, E.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Traynor, D.; Trefzger, T.; Treis, J.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Trinh, T. N.; Tripiana, M. F.; Triplett, N.; Trischuk, W.; Trivedi, A.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C.-L.; Tsiakiris, M.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsung, J.-W.; Tsuno, S.; Tsybychev, D.; Tua, A.; Tuggle, J. M.; Turala, M.; Turecek, D.; Turk Cakir, I.; Turlay, E.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Typaldos, D.; Tyrvainen, H.; Tzanakos, G.; Uchida, K.; Ueda, I.; Ueno, R.; Ugland, M.; Uhlenbrock, M.; Uhrmacher, M.; Ukegawa, F.; Unal, G.; Underwood, D. G.; Undrus, A.; Unel, G.; Unno, Y.; Urbaniec, D.; Urkovsky, E.; Urquijo, P.; Urrejola, P.; Usai, G.; Uslenghi, M.; Vacavant, L.; Vacek, V.; Vachon, B.; Vahsen, S.; Valderanis, C.; Valenta, J.; Valente, P.; Valentinetti, S.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; van der Graaf, H.; van der Kraaij, E.; van der Poel, E.; van der Ster, D.; van Eijk, B.; van Eldik, N.; van Gemmeren, P.; van Kesteren, Z.; van Vulpen, I.; Vandelli, W.; Vandoni, G.; Vaniachine, A.; Vankov, P.; Vannucci, F.; Varela Rodriguez, F.; Vari, R.; Varnes, E. W.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vassilakopoulos, V. I.; Vazeille, F.; Vegni, G.; Veillet, J. J.; Vellidis, C.; Veloso, F.; Veness, R.; Veneziano, S.; Ventura, A.; Ventura, D.; Ventura, S.; Venturi, M.; Venturi, N.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vertogardov, L.; Vetterli, M. C.; Vichou, I.; Vickey, T.; Viehhauser, G. H. A.; Viel, S.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinek, E.; Vinogradov, V. B.; Virchaux, M.; Viret, S.; Virzi, J.; Vitale, A.; Vitells, O.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vlasak, M.; Vlasov, N.; Vogel, A.; Vokac, P.; Volpi, M.; Volpini, G.; von der Schmitt, H.; von Loeben, J.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobiev, A. P.; Vorwerk, V.; Vos, M.; Voss, R.; Voss, T. T.; Vossebeld, J. H.; Vovenko, A. S.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vu Anh, T.; Vuillermet, R.; Vukotic, I.; Wagner, W.; Wagner, P.; Wahlen, H.; Wahrmund, S.; Wakabayashi, J.; Walbersloh, J.; Walch, S.; Walder, J.; Walker, R.; Walkowiak, W.; Wall, R.; Waller, P.; Wang, C.; Wang, H.; Wang, J.; Wang, J. C.; Wang, S. M.; Warburton, A.; Ward, C. P.; Warsinsky, M.; Wastie, R.; Watkins, P. M.; Watson, A. T.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, A. T.; Waugh, B. M.; Weber, J.; Weber, M.; Weber, M. S.; Weber, P.; Weidberg, A. R.; Weingarten, J.; Weiser, C.; Wellenstein, H.; Wells, P. S.; Wen, M.; Wenaus, T.; Wendler, S.; Weng, Z.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Werth, M.; Wessels, M.; Whalen, K.; Wheeler-Ellis, S. J.; Whitaker, S. P.; White, A.; White, M. J.; Whitehead, S. R.; Whiteson, D.; Whittington, D.; Wicek, F.; Wicke, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik, L. A. M.; Wildauer, A.; Wildt, M. A.; Wilhelm, I.; Wilkens, H. G.; Will, J. Z.; Williams, E.; Williams, H. H.; Willis, W.; Willocq, S.; Wilson, J. A.; Wilson, M. G.; Wilson, A.; Wingerter-Seez, I.; Winkelmann, S.; Winklmeier, F.; Wittgen, M.; Wolter, M. W.; Wolters, H.; Wooden, G.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wraight, K.; Wright, C.; Wrona, B.; Wu, S. L.; Wu, X.; Wulf, E.; Wunstorf, R.; Wynne, B. M.; Xaplanteris, L.; Xella, S.; Xie, S.; Xie, Y.; Xu, C.; Xu, D.; Xu, G.; Yabsley, B.; Yamada, M.; Yamamoto, A.; Yamamoto, K.; Yamamoto, S.; Yamamura, T.; Yamaoka, J.; Yamazaki, T.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, S.; Yang, U. K.; Yang, Y.; Yang, Y.; Yang, Z.; Yanush, S.; Yao, W.-M.; Yao, Y.; Yasu, Y.; Ye, J.; Ye, S.; Yilmaz, M.; Yoosoofmiya, R.; Yorita, K.; Yoshida, R.; Young, C.; Youssef, S.; Yu, D.; Yu, J.; Yu, J.; Yuan, L.; Yurkewicz, A.; Zaets, V. G.; Zaidan, R.; Zaitsev, A. M.; Zajacova, Z.; Zalite, Yo. K.; Zanello, L.; Zarzhitsky, P.; Zaytsev, A.; Zdrazil, M.; Zeitnitz, C.; Zeller, M.; Zema, P. F.; Zemla, A.; Zendler, C.; Zenin, A. V.; Zenin, O.; Ženiš, T.; Zenonos, Z.; Zenz, S.; Zerwas, D.; Zevi Della Porta, G.; Zhan, Z.; Zhang, H.; Zhang, J.; Zhang, X.; Zhang, Z.; Zhao, L.; Zhao, T.; Zhao, Z.; Zhemchugov, A.; Zheng, S.; Zhong, J.; Zhou, B.; Zhou, N.; Zhou, Y.; Zhu, C. G.; Zhu, H.; Zhu, Y.; Zhuang, X.; Zhuravlov, V.; Zieminska, D.; Zilka, B.; Zimmermann, R.; Zimmermann, S.; Zimmermann, S.; Ziolkowski, M.; Zitoun, R.; Živković, L.; Zmouchko, V. V.; Zobernig, G.; Zoccoli, A.; Zolnierowski, Y.; Zsenei, A.; Zur Nedden, M.; Zutshi, V.; Zwalinski, L.

2011-06-01

Measurements of charged particle distributions, sensitive to the underlying event, have been performed with the ATLAS detector at the LHC. The measurements are based on data collected using a minimum-bias trigger to select proton-proton collisions at center-of-mass energies of 900 GeV and 7 TeV. The “underlying event” is defined as those aspects of a hadronic interaction attributed not to the hard scattering process, but rather to the accompanying interactions of the rest of the proton. Three regions are defined in azimuthal angle with respect to the highest transverse momentum charged particle in the event, such that the region transverse to the dominant momentum-flow is most sensitive to the underlying event. In each of these regions, distributions of the charged particle multiplicity, transverse momentum density, and average pT are measured. The data show generally higher underlying event activity than that predicted by Monte Carlo models tuned to pre-LHC data.

NASCAP modelling of environmental-charging-induced discharges in satellites

NASA Technical Reports Server (NTRS)

Stevens, N. J.; Roche, J. C.

1979-01-01

The charging and discharging characteristics of a typical geosynchronous satellite experiencing time-varying geomagnetic substorms, in sunlight, were studied utilizing the NASA Charging Analyzer Program (NASCAP). An electric field criteria of 150,000 volts/cm to initiate discharges and transfer of 67 percent of the stored charge was used based on ground test results. The substorm characteristics were arbitrarily chosen to evaluate effects of electron temperature and particle density (which is equivalent to current density). It was found that while there is a minimum electron temperature for discharges to occur, the rate of discharges is dependent on particle density and duration times of the encounter. Hence, it is important to define the temporal variations in the substorm environments.

Structure of spherical electric double layers with fully asymmetric electrolytes: a systematic study by Monte Carlo simulations and density functional theory.

PubMed

Patra, Chandra N

2014-11-14

A systematic investigation of the spherical electric double layers with the electrolytes having size as well as charge asymmetry is carried out using density functional theory and Monte Carlo simulations. The system is considered within the primitive model, where the macroion is a structureless hard spherical colloid, the small ions as charged hard spheres of different size, and the solvent is represented as a dielectric continuum. The present theory approximates the hard sphere part of the one particle correlation function using a weighted density approach whereas a perturbation expansion around the uniform fluid is applied to evaluate the ionic contribution. The theory is in quantitative agreement with Monte Carlo simulation for the density and the mean electrostatic potential profiles over a wide range of electrolyte concentrations, surface charge densities, valence of small ions, and macroion sizes. The theory provides distinctive evidence of charge and size correlations within the electrode-electrolyte interface in spherical geometry.

High energy density and efficiency achieved in nanocomposite film capacitors via structure modulation

NASA Astrophysics Data System (ADS)

Zeng, Yi; Shen, Zhong-Hui; Shen, Yang; Lin, Yuanhua; Nan, Ce-Wen

2018-03-01

Flexible dielectric polymer films with high energy storage density and high charge-discharge efficiency have been considered as promising materials for electrical power applications. Here, we design hierarchical structured nanocomposite films using nonlinear polymer poly(vinylidene fluoride-HFP) [P(VDF-HFP)] with inorganic h-boron nitride (h-BN) nanosheets by electrospinning and hot-pressing methods. Our results show that the addition of h-BN nanosheets and the design of the hierarchical multilayer structure in the nanocomposites can remarkably enhance the charge-discharge efficiency and energy density. A high charge-discharge efficiency of 78% and an energy density of 21 J/cm3 can be realized in the 12-layered PVDF/h-BN nanocomposite films. Phase-field simulation results reveal that the spatial distribution of the electric field in these hierarchical structured films affects the charge-discharge efficiency and energy density. This work provides a feasible route, i.e., structure modulation, to improve the energy storage performances for nanocomposite films.

Microscopic interpretation of inelastic electron scattering from even Ni isotopes

NASA Astrophysics Data System (ADS)

Yokoyama, Atsushi; Ogawa, Kengo

1990-10-01

Transition charge densities of inelastic electron scattering for the excitation of 2+ and 4+ states in even-mass Ni isotopes are investigated in terms of the standard shell model of the (p3/2,p1/2,f5/2)n configurations. Effective transition operators pertinent to the model space are derived by considering particle-hole excitations up to 12ħω for C2 and 14ħω for C4 transitions within the framework of a first-order perturbation theory. It is shown that surface-peaked transition charge densities can be obtained for the first excited 2+ and 4+ states, being in agreement with experiment. Particle-hole excitations up to λħω, e.g., λ=2 for C2 transition, are most responsible for that feature. Higher ħω excitations appear relatively significant in the interior region of the nucleus: They enhance the peak around the surface, improving further agreement with experiment, but for C2 transition they tend to generate another peak inside the nucleus and thus seem to deteriorate agreement with experiment. Transition densities for the 0+g.s.-->2+2,3 and 0+g.s.-->4+2 transitions are also discussed.

The domination of Saturn's low-latitude ionosphere by ring 'rain'.

PubMed

O'Donoghue, J; Stallard, T S; Melin, H; Jones, G H; Cowley, S W H; Miller, S; Baines, K H; Blake, J S D

2013-04-11

Saturn's ionosphere is produced when the otherwise neutral atmosphere is exposed to a flow of energetic charged particles or solar radiation. At low latitudes the solar radiation should result in a weak planet-wide glow in the infrared, corresponding to the planet's uniform illumination by the Sun. The observed electron density of the low-latitude ionosphere, however, is lower and its temperature higher than predicted by models. A planet-to-ring magnetic connection has been previously suggested, in which an influx of water from the rings could explain the lower-than-expected electron densities in Saturn's atmosphere. Here we report the detection of a pattern of features, extending across a broad latitude band from 25 to 60 degrees, that is superposed on the lower-latitude background glow, with peaks in emission that map along the planet's magnetic field lines to gaps in Saturn's rings. This pattern implies the transfer of charged species derived from water from the ring-plane to the ionosphere, an influx on a global scale, flooding between 30 to 43 per cent of the surface of Saturn's upper atmosphere. This ring 'rain' is important in modulating ionospheric emissions and suppressing electron densities.

Electrochemical treatment of cetrimonium chloride with boron-doped diamond anodes. A technical and economical approach.

PubMed

de Araújo, Brenda R S; Linares León, José J

2018-05-15

This study presents the results of the electrochemical degradation of the emulsifier cetrimonium chloride (CTAC) on a boron-doped diamond (BDD) anode under different current densities and flow rates. Higher values of these parameters result in a more rapid removal. Nevertheless, operation at low current reduces the required applied charge and increases the chemical oxygen demand (COD) removal efficiency, as there is less development of ineffective parasitic reactions. On the other hand, high flow rates reduce the required volumetric applied charge and increase the COD removal current efficiency. In order to assist and enrich the study, an economic analysis has been performed. For short expected plant lifespans, operation at low current is advantageous due to the lower investment required, whereas for longer expected lifespans, the operational costs make the lower current densities less costly. High flow rates are always advantageous from a financial point of view. Copyright © 2018 Elsevier Ltd. All rights reserved.

Removal of unburned carbon from coal fly ash using a pneumatic triboelectrostatic separator.

PubMed

Kim, J K; Cho, H C; Kim, S C

2001-01-01

A pneumatic triboelectrostatic beneficiation system of fly ash was studied using a continuous, bench-scale electroseparator composed of two vertical electrode plates and an ejector-tribocharger. Tests were conducted to evaluate the charge density and the separation efficiency at various operating conditions. It was found that the higher charge densities were obtained at (1) the air flow rate of 1.75 m3/min. (2) the feed rate of less than 50 kg/h. and (3) the relative humidity of less than 30% with use of a stainless ejector tribocharger. With these optimum conditions, the clean ash of less than LOI 3% was recovered with a yield over 75% when operated at the diffuser slit gap of 4mm, the diffuser outlet velocity of 16.1-18.6 m/s, and the distance of 15 cm between diffuser slit and splitter. The optimum feed rate was found to be 740 kg/h per m2 of electrode surface area, which can be used as a scale-up factor of electroseparator.

Pt-like Hydrogen Evolution Electrocatalysis on PANI/CoP Hybrid Nanowires by Weakening the Shackles of Hydrogen Ions on the Surfaces of Catalysts.

PubMed

Feng, Jin-Xian; Tong, Si-Yao; Tong, Ye-Xiang; Li, Gao-Ren

2018-04-18

The search for high active, stable, and cost-efficient hydrogen evolution reaction (HER) electrocatalysts for water electrolysis has attracted great interest. The coordinated water molecules in the hydronium ions will obviously reduce the positive charge density of H + and hamper the ability of H + to receive electrons from the cathode, leading to large overpotential of HER on nonprecious metal catalysts. Here we realize Pt-like hydrogen evolution electrocatalysis on polyaniline (PANI) nanodots (NDs)-decorated CoP hybrid nanowires (HNWs) supported on carbon fibers (CFs) (PANI/CoP HNWs-CFs) as PANI can effectively capture H + from hydronium ions to form protonated amine groups that have higher positive charge density than those of hydronium ions and can be electro-reduced easily. The PANI/CoP HNWs-CFs as low-cost electrocatalysts show excellent catalytic performance toward HER in acidic solution, such as super high catalytic activity, small Tafel slope, and superior stability.

Chromatographic study of highly methoxylated lime pectins deesterified by different pectin methyl-esterases.

PubMed

Ralet, M C; Bonnin, E; Thibault, J F

2001-03-25

The inter-molecular distribution of free carboxyl groups of two highly methoxylated pectins enzymatically deesterified by plant and fungus pectin methyl-esterases were investigated by size-exclusion (SEC) and ion-exchange chromatography (IEC). "Homogeneous" populations with respect to molar mass or charge density were thereby obtained and their chemical composition and physico-chemical properties (transport parameter for monovalent cations and calcium, calcium activity coefficient) were studied. Chemical analysis showed that the composition varies from one SEC fraction to another, the highest molar mass fraction being richer in rhamnose and galactose and exhibiting a slightly higher degree of methylation. Separation of pectins by IEC revealed a quite homogeneous charge density distribution for F58 contrary to P60 which exhibited a large distribution of methoxyl groups. The free carboxyl groups distributions and calcium binding behaviours of SEC and IEC fractions were shown to differ widely for highly methoxylated pectins deesterified by plant and fungus pectin methyl-esterases.

Power output and carrier dynamics studies of perovskite solar cells under working conditions.

PubMed

Yu, Man; Wang, Hao-Yi; Hao, Ming-Yang; Qin, Yujun; Fu, Li-Min; Zhang, Jian-Ping; Ai, Xi-Cheng

2017-08-02

Perovskite solar cells have emerged as promising photovoltaic systems with superb power conversion efficiency. For the practical application of perovskite devices, the greatest concerns are the power output density and the related dynamics under working conditions. In this study, the working conditions of planar and mesoscopic perovskite solar cells are simulated and the power output density evolutions with the working voltage are highlighted. The planar device exhibits higher capability of outputting power than the mesoscopic one. The transient photoelectric conversion dynamics are investigated under the open circuit, short circuit and working conditions. It is found that the power output and dynamic processes are correlated intrinsically, which suggests that the power output is the competitive result of the charge carrier recombination and transport. The present work offers a unique view to elucidating the relationship between the power output and the charge carrier dynamics for perovskite solar cells in a comprehensive manner, which would be beneficial to their future practical applications.

Charge density wave transition in single-layer titanium diselenide

DOE PAGES

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

2015-11-16

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

Importance of core electrostatic properties on the electrophoresis of a soft particle

NASA Astrophysics Data System (ADS)

De, Simanta; Bhattacharyya, Somnath; Gopmandal, Partha P.

2016-08-01

The impact of the volumetric charged density of the dielectric rigid core on the electrophoresis of a soft particle is analyzed numerically. The volume charge density of the inner core of a soft particle can arise for a dendrimer structure or bacteriophage MS2. We consider the electrokinetic model based on the conservation principles, thus no conditions for Debye length or applied electric field is imposed. The fluid flow equations are coupled with the ion transport equations and the equation for the electric field. The occurrence of the induced nonuniform surface charge density on the outer surface of the inner core leads to a situation different from the existing analysis of a soft particle electrophoresis. The impact of this induced surface charge density together with the double-layer polarization and relaxation due to ion convection and electromigration is analyzed. The dielectric permittivity and the charge density of the core have a significant impact on the particle electrophoresis when the Debye length is in the order of the particle size. We find that by varying the ionic concentration of the electrolyte, the particle can exhibit reversal in its electrophoretic velocity. The role of the polymer layer softness parameter is addressed in the present analysis.

Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors

NASA Astrophysics Data System (ADS)

Zhang, Yahong; Duan, Yuping; Song, Lulu; Zheng, Daoyuan; Zhang, Mingxing; Zhao, Guangjiu

2017-09-01

The intramolecular charge transfer properties of a phenyl-end-capped aniline tetramer (ANIH) and a chloro-substituted derivative (ANICl) as organic semiconductors were theoretically studied through the first-principles calculation based on the Marcus-Hush theory. The reorganization energies, intermolecular electronic couplings, angular resolution anisotropic mobilities, and density of states of the two crystals were evaluated. The calculated results demonstrate that both ANIH and ANICl crystals show the higher electron transfer mobilities than the hole-transfer mobilities, which means that the two crystals should prefer to function as n-type organic semiconductors. Furthermore, the angle dependence mobilities of the two crystals show remarkable anisotropic character. The maximum mobility μmax of ANIH and ANICl crystals is 1.3893 and 0.0272 cm2 V-1 s-1, which appear at the orientation angles near 176°/356° and 119°/299° of a conducting channel on the a-b reference plane. It is synthetically evaluated that the ANIH crystal possesses relatively lower reorganization energy, higher electronic coupling, and electron transfer mobility, which means that the ANIH crystal may be the more ideal candidate as a high performance n-type organic semiconductor material. The systematic theoretical studies on organic crystals should be conducive to evaluating the charge-transport properties and designing higher performance organic semiconductor materials.

Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors.

PubMed

Zhang, Yahong; Duan, Yuping; Song, Lulu; Zheng, Daoyuan; Zhang, Mingxing; Zhao, Guangjiu

2017-09-21

The intramolecular charge transfer properties of a phenyl-end-capped aniline tetramer (ANIH) and a chloro-substituted derivative (ANICl) as organic semiconductors were theoretically studied through the first-principles calculation based on the Marcus-Hush theory. The reorganization energies, intermolecular electronic couplings, angular resolution anisotropic mobilities, and density of states of the two crystals were evaluated. The calculated results demonstrate that both ANIH and ANICl crystals show the higher electron transfer mobilities than the hole-transfer mobilities, which means that the two crystals should prefer to function as n-type organic semiconductors. Furthermore, the angle dependence mobilities of the two crystals show remarkable anisotropic character. The maximum mobility μ max of ANIH and ANICl crystals is 1.3893 and 0.0272 cm 2 V -1 s -1 , which appear at the orientation angles near 176°/356° and 119°/299° of a conducting channel on the a-b reference plane. It is synthetically evaluated that the ANIH crystal possesses relatively lower reorganization energy, higher electronic coupling, and electron transfer mobility, which means that the ANIH crystal may be the more ideal candidate as a high performance n-type organic semiconductor material. The systematic theoretical studies on organic crystals should be conducive to evaluating the charge-transport properties and designing higher performance organic semiconductor materials.

pi-eta mixing and charge symmetry violating NN potential in matter

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

Biswas, Subhrajyoti; Roy, Pradip; Dutt-Mazumder, Abhee K.

2010-06-15

We construct density-dependent class III charge symmetry violating (CSV) potential caused by the mixing of pi-eta mesons with off-shell corrections. The density dependence enters through the nonvanishing pi-eta mixing driven by both the neutron-proton mass difference and their asymmetric density distribution. The contribution of density-dependent mixing to the CSV potential is found to be appreciably larger than that of the vacuum part.

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

DOEpatents

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

1975-10-01

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

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

PubMed

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

2011-12-28

We use a charge reduction electrospray (ESI) source and subsequent ion mobility analysis with a differential mobility analyzer (DMA, with detection via both a Faraday cage electrometer and a condensation particle counter) to infer the densities of single and multiprotein ions of cytochrome C, lysozyme, myoglobin, ovalbumin, and bovine serum albumin produced from non-denaturing (20 mM aqueous ammonium acetate) and denaturing (1 : 49.5 : 49.5, formic acid : methanol : water) ESI. Charge reduction is achieved through use of a Po-210 radioactive source, which generates roughly equal concentrations of positive and negative ions. Ions produced by the source collide with and reduce the charge on ESI generated drops, preventing Coulombic fissions, and unlike typical protein ESI, leading to gas-phase protein ions with +1 to +3 excess charges. Therefore, charge reduction serves to effectively mitigate any role that Coulombic stretching may play on the structure of the gas phase ions. Density inference is made via determination of the mobility diameter, and correspondingly the spherical equivalent protein volume. Through this approach it is found that for both non-denaturing and denaturing ESI-generated ions, gas-phase protein ions are relatively compact, with average densities of 0.97 g cm(-3) and 0.86 g cm(-3), respectively. Ions from non-denaturing ESI are found to be slightly more compact than predicted from the protein crystal structures, suggesting that low charge state protein ions in the gas phase are slightly denser than their solution conformations. While a slight difference is detected between the ions produced with non-denaturing and denaturing ESI, the denatured ions are found to be much more dense than those examined previously by drift tube mobility analysis, in which charge reduction was not employed. This indicates that Coulombic stretching is typically what leads to non-compact ions in the gas-phase, and suggests that for gas phase measurements to be correlated to biomolecular structures in solution, low charge state ions should be analyzed. Further, to determine if different solution conditions give rise to ions of different structure, ions of similar charge state should be compared. Non-denatured protein ion densities are found to be in excellent agreement with non-denatured protein ion densities inferred from prior DMA and drift tube measurements made without charge reduction (all ions with densities in the 0.85-1.10 g cm(-3) range), showing that these ions are not strongly influenced by Coulombic stretching nor by analysis method.

Charged Analogues of Henning Knutsen Type Solutions in General Relativity

NASA Astrophysics Data System (ADS)

Gupta, Y. K.; Kumar, Sachin; Pratibha

2011-11-01

In the present article, we have found charged analogues of Henning Knutsen's interior solutions which join smoothly to the Reissner-Nordstrom metric at the pressure free interface. The solutions are singularity free and analyzed numerically with respect to pressure, energy-density and charge-density in details. The solutions so obtained also present the generalization of A.L. Mehra's solutions.

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

Hsieh, AG; Bhadra, S; Hertzberg, BJ

We demonstrate that a simple acoustic time-of-flight experiment can measure the state of charge and state of health of almost any closed battery. An acoustic conservation law model describing the state of charge of a standard battery is proposed, and experimental acoustic results verify the simulated trends; furthermore, a framework relating changes in sound speed, via density and modulus changes, to state of charge and state of health within a battery is discussed. Regardless of the chemistry, the distribution of density within a battery must change as a function of state of charge and, along with density, the bulk modulimore » of the anode and cathode changes as well. The shifts in density and modulus also change the acoustic attenuation in a battery. Experimental results indicating both state-of-charge determination and irreversible physical changes are presented for two of the most ubiquitous batteries in the world, the lithium-ion 18650 and the alkaline LR6 (AA). Overall, a one-or two-point acoustic measurement can be related to the interaction of a pressure wave at multiple discrete interfaces within a battery, which in turn provides insights into state of charge, state of health, and mechanical evolution/degradation.« less

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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.

Relativistic polytropic spheres with electric charge: Compact stars, compactness and mass bounds, and quasiblack hole configurations

NASA Astrophysics Data System (ADS)

Arbañil, José D. V.; Zanchin, Vilson T.

2018-05-01

We study the static equilibrium configurations of uncharged and charged spheres composed by a relativistic polytropic fluid, and we compare with those of spheres composed by a nonrelativistic polytropic fluid, the later case being already studied in a previous work [J. D. Arbañil, P. S. Lemos, and V. T. Zanchin, Phys. Rev. D 88, 084023 (2013), 10.1103/PhysRevD.88.084023]. An equation of state connecting the pressure p and the energy density ρ is assumed. In the nonrelativistic fluid case, the connection is through a nonrelativistic polytropic equation of state, p =ω ργ , with ω and γ being respectively the polytropic constant and the polytropic exponent. In the relativistic fluid case, the connection is through a relativistic polytropic equation of state, p =ω δγ, with δ =ρ -p /(γ -1 ), and δ being the rest-mass density of the fluid. For the electric charge distribution, we assume that the charge density ρe is proportional to the energy density ρ , ρe=α ρ , with α being a constant such that 0 ≤|α |≤1 . The study is developed by integrating numerically the hydrostatic equilibrium equation. Some properties of the charged spheres such as the gravitational mass, the total electric charge, the radius, the surface redshift, and the speed of sound are analyzed by varying the central rest-mass density, the charge fraction, and the polytropic exponent. In addition, some limits that arise in general relativity, such as the Chandrasekhar limit, the Oppenheimer-Volkoff limit, the Buchdahl bound, and the Buchdahl-Andréasson bound are studied. It is confirmed that charged relativistic polytropic spheres with γ →∞ and α →1 saturate the Buchdahl-Andréasson bound, thus indicating that it reaches the quasiblack hole configuration. We show by means of numerical analysis that, as expected, the major differences between the two cases appear in the high energy density region.

Mid-Latitude Ionospheric Disturbances Due to Geomagnetic Storms at ISS Altitudes

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Willis, Emily M.; Neergaard Parker, Linda

2014-01-01

Spacecraft charging of the International Space Station (ISS) is dominated by interaction of the US high voltage solar arrays with the F2-region ionosphere plasma environment. ISS solar array charging is enhanced in a high electron density environment due to the increased thermal electron currents to the edges of the solar cells. High electron temperature environments suppress charging due to formation of barrier potentials on the charged solar cell cover glass that restrict the charging currents to the cell edge [Mandell et al., 2003]. Environments responsible for strong solar array charging are therefore characterized by high electron densities and low electron temperatures. In support of the ISS space environmental effects engineering community, we are working to understand a number of features of solar array charging and to determine how well future charging behavior can be predicted from in-situ plasma density and temperature measurements. One aspect of this work is a need to characterize the magnitude of electron density and temperature variations that occur at ISS orbital altitudes (approximately 400 km) over time scales of days, the latitudes over which significant variations occur, and the time periods over which the disturbances persist once they start. This presentation provides examples of mid-latitude electron density and temperature disturbances at altitudes relevant to ISS using data sets and tools developed for our ISS plasma environment study. "Mid-latitude" is defined as the extra-tropical region between approx. 30 degrees to approx. 60 degrees magnetic latitude sampled by ISS over its 51.6 degree inclination orbit. We focus on geomagnetic storm periods because storms are well known drivers for disturbances in the ionospheric plasma environment.

Energy storage device with large charge separation

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

Holme, Timothy P.; Prinz, Friedrich B.; Iancu, Andrei T.

High density energy storage in semiconductor devices is provided. There are two main aspects of the present approach. The first aspect is to provide high density energy storage in semiconductor devices based on formation of a plasma in the semiconductor. The second aspect is to provide high density energy storage based on charge separation in a p-n junction.

Energy storage device with large charge separation

DOEpatents

Holme, Timothy P.; Prinz, Friedrich B.; Iancu, Andrei

2016-04-12

High density energy storage in semiconductor devices is provided. There are two main aspects of the present approach. The first aspect is to provide high density energy storage in semiconductor devices based on formation of a plasma in the semiconductor. The second aspect is to provide high density energy storage based on charge separation in a p-n junction.

The impact of hot charge carrier mobility on photocurrent losses in polymer-based solar cells

PubMed Central

Philippa, Bronson; Stolterfoht, Martin; Burn, Paul L.; Juška, Gytis; Meredith, Paul; White, Ronald D.; Pivrikas, Almantas

2014-01-01

A typical signature of charge extraction in disordered organic systems is dispersive transport, which implies a distribution of charge carrier mobilities that negatively impact on device performance. Dispersive transport has been commonly understood to originate from a time-dependent mobility of hot charge carriers that reduces as excess energy is lost during relaxation in the density of states. In contrast, we show via photon energy, electric field and film thickness independence of carrier mobilities that the dispersive photocurrent in organic solar cells originates not from the loss of excess energy during hot carrier thermalization, but rather from the loss of carrier density to trap states during transport. Our results emphasize that further efforts should be directed to minimizing the density of trap states, rather than controlling energetic relaxation of hot carriers within the density of states. PMID:25047086

Structure of Weakly Charged Polyelectrolyte Brushes: Monomer Density Profiles

NASA Astrophysics Data System (ADS)

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

1997-03-01

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

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

NASA Astrophysics Data System (ADS)

Li, Yonghui; Ullrich, Carsten

2013-03-01

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

Method to protect charge recombination in the back-contact dye-sensitized solar cell.

PubMed

Yoo, Beomjin; Kim, Kang-Jin; Lee, Doh-Kwon; Kim, Kyungkon; Ko, Min Jae; Kim, Yong Hyun; Kim, Won Mok; Park, Nam-Gyu

2010-09-13

We prepared a back-contact dye-sensitized solar cell and investigated effect of the sputter deposited thin TiO₂ film on the back-contact ITO electrode on photovoltaic property. The nanocrystalline TiO₂ layer with thickness of about 11 μm formed on a plain glass substrate in the back-contact structure showed higher optical transmittance than that formed on an ITO-coated glass substrate, which led to an improved photocurrent density by about 6.3%. However, photovoltage was found to decrease from 817 mV to 773 mV. The photovoltage recovered after deposition of a 35 nm-thick thin TiO₂ film on the surface of the back-contact ITO electrode. Little difference in time constant for electron transport was found for the back-contact ITO electrodes with and without the sputter deposited thin TiO₂ film. Whereas, time constant for charge recombination increased after introduction of the thin TiO₂ film, indicating that such a thin TiO₂ film protected back electron transfer, associated with the recovery of photovoltage. As the result of the improved photocurrent density without deterioration of photovoltage, the back-contact dye-sensitized solar cell exhibited 13.6% higher efficiency than the ITO-coated glass substrate-based dye-sensitized solar cell.

Combined effects of drift waves and neoclassical transport on density profiles in tokamaks

NASA Astrophysics Data System (ADS)

Houlberg, W. A.; Strand, P.

2005-10-01

The relative importance of neoclassical and anomalous particle transport depends on the charge number of the species being studied. The detailed particle balance including the EDWM [1] drift wave model for anomalous transport that includes ITG, TEM and in some cases ETG modes, and the neoclassical model NCLASS [2], are illustrated by simulations with the DEA particle transport code. DEA models the evolution of all ion species, and can be run in a mode to evaluate dynamic responses to perturbations or to conditions far from equilibrium by perturbing the profiles from the experimental measurements. The perturbations allow the fluxes to be decomposed into diffusive and convective (pinch) terms. The different scaling with charge number between drift wave and neoclassical models favors a stronger component of neoclassical transport for higher Z impurities through the effective pinch term. Although trace impurities illustrate a simple Ficks Law form, the main ions as well as higher concentrations of intrinsic impurities exhibit non-linear responses to the density gradients as well as off-diagonal gradient dependencies, leading to a more complicated response for the particle fluxes.[1] H. Nordman, et al., Plasma Phys. Control. Fusion 47 (2005) L11. [2] W.A. Houlberg, et al., Phys. Plasmas 4 (1997) 3230.

Trap Modulated Charge Carrier Transport in Polyethylene/Graphene Nanocomposites.

PubMed

Li, Zhonglei; Du, Boxue; Han, Chenlei; Xu, Hang

2017-06-21

The role of trap characteristics in modulating charge transport properties is attracting much attentions in electrical and electronic engineering, which has an important effect on the electrical properties of dielectrics. This paper focuses on the electrical properties of Low-density Polyethylene (LDPE)/graphene nanocomposites (NCs), as well as the corresponding trap level characteristics. The dc conductivity, breakdown strength and space charge behaviors of NCs with the filler content of 0 wt%, 0.005 wt%, 0.01 wt%, 0.1 wt% and 0.5 wt% are studied, and their trap level distributions are characterized by isothermal discharge current (IDC) tests. The experimental results show that the 0.005 wt% LDPE/graphene NCs have a lower dc conductivity, a higher breakdown strength and a much smaller amount of space charge accumulation than the neat LDPE. It is indicated that the graphene addition with a filler content of 0.005 wt% introduces large quantities of deep carrier traps that reduce charge carrier mobility and result in the homocharge accumulation near the electrodes. The deep trap modulated charge carrier transport attributes to reduce the dc conductivity, suppress the injection of space charges into polymer bulks and enhance the breakdown strength, which is of great significance in improving electrical properties of polymer dielectrics.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

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

Controlled porosity in electrodes

DOEpatents

Chiang, Yet-Ming; Bae, Chang-Jun; Halloran, John William; Fu, Qiang; Tomsia, Antoni P.; Erdonmez, Can K.

2015-06-23

Porous electrodes in which the porosity has a low tortuosity are generally provided. In some embodiments, the porous electrodes can be designed to be filled with electrolyte and used in batteries, and can include low tortuosity in the primary direction of ion transport during charge and discharge of the battery. In some embodiments, the electrodes can have a high volume fraction of electrode active material (i.e., low porosity). The attributes outlined above can allow the electrodes to be fabricated with a higher energy density, higher capacity per unit area of electrode (mAh/cm.sup.2), and greater thickness than comparable electrodes while still providing high utilization of the active material in the battery during use. Accordingly, the electrodes can be used to produce batteries with high energy densities, high power, or both compared to batteries using electrodes of conventional design with relatively highly tortuous pores.

DEM modeling of ball mills with experimental validation: influence of contact parameters on charge motion and power draw

NASA Astrophysics Data System (ADS)

Boemer, Dominik; Ponthot, Jean-Philippe

2017-01-01

Discrete element method simulations of a 1:5-scale laboratory ball mill are presented in this paper to study the influence of the contact parameters on the charge motion and the power draw. The position density limit is introduced as an efficient mathematical tool to describe and to compare the macroscopic charge motion in different scenarios, i.a. with different values of the contact parameters. While the charge motion and the power draw are relatively insensitive to the stiffness and the damping coefficient of the linear spring-slider-damper contact law, the coefficient of friction has a strong influence since it controls the sliding propensity of the charge. Based on the experimental calibration and validation by charge motion photographs and power draw measurements, the descriptive and predictive capabilities of the position density limit and the discrete element method are demonstrated, i.e. the real position of the charge is precisely delimited by the respective position density limit and the power draw can be predicted with an accuracy of about 5 %.

X-Ray Sum Frequency Diffraction for Direct Imaging of Ultrafast Electron Dynamics

NASA Astrophysics Data System (ADS)

Rouxel, Jérémy R.; Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2018-06-01

X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved x-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excitation can barely be monitored with regular diffraction techniques due to the overwhelming background contribution of the core electrons. We present a nonlinear x-ray technique made possible by novel free electron laser sources, which provides a spatial electron density image of valence electron excitations. The technique, sum frequency generation carried out with a visible pump and a broadband x-ray diffraction pulse, yields snapshots of the transition charge densities, which represent the electron density variations upon optical excitation. The technique is illustrated by ab initio simulations of transition charge density imaging for the optically induced electronic dynamics in a donor or acceptor substituted stilbene.

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

PubMed

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

2007-12-06

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

Dependence of mobility on shallow localized gap states in single-crystal organic field-effect-transistors

NASA Astrophysics Data System (ADS)

Butko, V. Y.; So, W.; Lang, D. V.; Chi, X.; Lashley, J. C.; Ramirez, A. P.

2009-12-01

In order to optimize the performance of molecular organic electronic devices it is important to study the intermolecular density of states and charge transport mechanisms in the environment of crystalline organic material. Using this approach in Field Effect Transistors (FETs) we show that material purification improves carrier mobility and decreases density of the deep localized electronic state. We also report a general exponential energy dependence of the density of localized states in a vicinity of the mobility edge (Fermi energies up to ∼7 times higher than the thermal energy (kT)) in a variety of the extensively purified molecular organic crystal FETs. This observation and the low activation energy of the order of ∼kT suggest that molecular structural misplacements of the sizes that are comparable with thermal molecular modes rather than impurity deep traps play a role in formation of these shallow states. We find that the charge carrier mobility in the FET nanochannels, μeff, is parameterized by two factors, the free-carrier mobility, μ0, and the ratio of the free carrier density to the total carrier density induced by gate bias. Crystalline FETs fabricated from rubrene, pentacene, and tetracene have a high free-carrier mobility, μ0∼50 cm2/Vs, at 300 K with lower device μeff dominated by localized shallow gap states. This relationship suggests that further improvements in electronic performance could be possible with enhanced device quality.

Fabrication of TiO2/CuO photoelectrode with enhanced solar water splitting activity

NASA Astrophysics Data System (ADS)

Atabaev, Timur Sh.; Lee, Dae Hun; Hong, Nguyen Hoa

A bilayered TiO2/CuO photoelectrode was fabricated on a fluorine-doped tin oxide FTO substrate by spin-coating and pulsed laser deposition methods. The prepared bilayered system was assessed as a photoelectrode for solar water splitting. The fabricated TiO2/CuO photoelectrode exhibited a higher photocurrent density (0.022mA/cm2 at 1.23V vs. RHE) compared to bare TiO2 photoelectrode (0.013mA/cm2 at 1.23V vs. RHE). This photocurrent density enhancement was attributed to the improved charge separation combined with the improved sunlight harvesting efficiency of a bilayered structure.

Effects on Organic Photovoltaics Using Femtosecond-Laser-Treated Indium Tin Oxides.

PubMed

Chen, Mei-Hsin; Tseng, Ya-Hsin; Chao, Yi-Ping; Tseng, Sheng-Yang; Lin, Zong-Rong; Chu, Hui-Hsin; Chang, Jan-Kai; Luo, Chih-Wei

2016-09-28

The effects of femtosecond-laser-induced periodic surface structures (LIPSS) on an indium tin oxide (ITO) surface applied to an organic photovoltaic (OPV) system were investigated. The modifications of ITO induced by LIPPS in OPV devices result in more than 14% increase in power conversion efficiency (PCE) and short-circuit current density relative to those of the standard device. The basic mechanisms for the enhanced short-circuit current density are attributed to better light harvesting, increased scattering effects, and more efficient charge collection between the ITO and photoactive layers. Results show that higher PCEs would be achieved by laser-pulse-treated electrodes.

Investigation of Oxygen and Hydrogen Associated Charge Trapping and Electrical Characteristics of Silicon Nitride Films for Mnos Devices.

NASA Astrophysics Data System (ADS)

Xu, Dan

Silicon nitride (Si_3N _4) and silicon oxynitride (SiO _{rm x}N_ {rm y}) films in the form of metal -nitride-oxide-silicon (MNOS) structures were investigated to determine the correlation between their electrical characteristics and the nature of the chemical bonding so as to provide guidelines for the next generation of nonvolatile memory devices. The photoionization cross section of electron traps in the oxynitride films of MNOS devices were also measured as a function photon energy and oxygen concentration of the silicon oxynitride films. An effective photoionization cross section associated with electron traps was determined to be between 4.9 times 10 ^{-19} cm^2 to 10.8 times 10^ {-19} cm^2 over the photon energy of 2.06 eV to 3.1 eV for silicon oxynitride films containing 7 atomic % to 17 atomic % of oxygen. The interface state density of metal-nitride-oxide -silicon (MNOS) devices was investigated as a function of processing conditions. The interface state density around the midgap of the oxide-silicon interface of the MNOS structures for deposition temperature between 650^ circC to 850^circC increased from 1.1 to 8.2 times 10 ^{11} cm^ {-2}eV^{-1}, for as-deposited silicon nitride films; but decreased from 5.0 to 3.5 times 10^ {11} cm^{-2} eV^{-1}, for films annealed in nitrogen at 900^circC for 60 minutes; and further decreased and remained constant at 1.5 times 10^{11 } cm^{-2}eV ^{-1}, for films which were further annealed in hydrogen at 900^ circC for an additional 60 minutes. The interface state density increase was due to an increase in the loss of hydrogen at the interfacial region and also due to an increase in the thermal stress caused by differences in thermal expansion coefficients of silicon nitride and silicon dioxide films at higher deposition temperatures. The interface state density was subject to two opposing influences; an increase by thermal stress, and a reduction by hydrogen compensation of these states. The photocurrent-voltage (photoI-V) technique in combination with internal photo-electric technique were employed to determine the trapped charge density and its centroid as a function of processing conditions. Results showed that the trapped charge density was of the order of 10^{18} cm ^{-3}. However, the charge trapping density increased about 30% as the atomic percentage of hydrogen decreased from 6 to 2 atomic %.

Charged systems in bulk and at interfaces

NASA Astrophysics Data System (ADS)

Moreira, André Guérin

2001-05-01

One of the rules-of-thumb of colloid and surface physics is that most surfaces are charged when in contact with a solvent, usually water. This is the case, for instance, in charge-stabilized colloidal suspensions, where the surface of the colloidal particles are charged (usually with a charge of hundreds to thousands of e, the elementary charge), monolayers of ionic surfactants sitting at an air-water interface (where the water-loving head groups become charged by releasing counterions), or bilayers containing charged phospholipids (as cell membranes). In this work, we look at some model-systems that, although being a simplified version of reality, are expected to capture some of the physical properties of real charged systems (colloids and electrolytes). We initially study the simple double layer, composed by a charged wall in the presence of its counterions. The charges at the wall are smeared out and the dielectric constant is the same everywhere. The Poisson-Boltzmann (PB) approach gives asymptotically exact counterion density profiles around charged objects in the weak-coupling limit of systems with low-valent counterions, surfaces with low charge density and high temperature (or small Bjerrum length). Using Monte Carlo simulations, we obtain the profiles around the charged wall and compare it with both Poisson-Boltzmann (in the low coupling limit) and the novel strong coupling (SC) theory in the opposite limit of high couplings. In the latter limit, the simulations show that the SC leads in fact to asymptotically correct density profiles. We also compare the Monte Carlo data with previously calculated corrections to the Poisson-Boltzmann theory. We also discuss in detail the methods used to perform the computer simulations. After studying the simple double layer in detail, we introduce a dielectric jump at the charged wall and investigate its effect on the counterion density distribution. As we will show, the Poisson-Boltzmann description of the double layer remains a good approximation at low coupling values, while the strong coupling theory is shown to lead to the correct density profiles close to the wall (and at all couplings). For very large couplings, only systems where the difference between the dielectric constants of the wall and of the solvent is small are shown to be well described by SC. Another experimentally relevant modification to the simple double layer is to make the charges at the plane discrete. The counterions are still assumed to be point-like, but we constraint the distance of approach between ions in the plane and counterions to a minimum distance D. The ratio between D and the distance between neighboring ions in the plane is, as we will see, one of the important quantities in determining the influence of the discrete nature of the charges at the wall over the density profiles. Another parameter that plays an important role, as in the previous case, is the coupling as we will demonstrate, systems with higher coupling are more subject to discretization effects than systems with low coupling parameter. After studying the isolated double layer, we look at the interaction between two double layers. The system is composed by two equally charged walls at distance d, with the counterions confined between them. The charge at the walls is smeared out and the dielectric constant is the same everywhere. Using Monte-Carlo simulations we obtain the inter-plate pressure in the global parameter space, and the pressure is shown to be negative (attraction) at certain conditions. The simulations also show that the equilibrium plate separation (where the pressure changes from attractive to repulsive) exhibits a novel unbinding transition. We compare the Monte Carlo results with the strong-coupling theory, which is shown to describe well the bound states of systems with moderate and high couplings. The regime where the two walls are very close to each other is also shown to be well described by the SC theory. Finally, Using a field-theoretic approach, we derive the exact low-density ("virial") expansion of a binary mixture of positively and negatively charged hard spheres (two-component hard-core plasma, TCPHC). The free energy obtained is valid for systems where the diameters d_+ and d_- and the charge valences q_+ and q_- of positive and negative ions are unconstrained, i.e., the same expression can be used to treat dilute salt solutions (where typically d_+ ~ d_- and q_+ ~ q_-) as well as colloidal suspensions (where the difference in size and valence between macroions and counterions can be very large). We also discuss some applications of our results. Eine der Faustregeln der Kolloid- und Oberflächenphysik ist, dass die meisten Oberflächen geladen sind, wenn sie mit einem Lösungsmittel, normalerweise Wasser, in Kontakt treten. Dies ist zum Beispiel bei ladungsstabilisierten Kolloidalen Suspensionen der Fall, bei denen die Oberfläche der Kolloidteilchen geladen ist (gewöhnlich mit einer Ladung von mehreren Hunderttausend Elementarladungen), oder bei Monoschichten ionischer Tenside, die auf einer Luft-Wasser Grenzfläche sitzen (wobei die wasserliebenden Kopfgruppen durch die Freisetzung von Gegenionen geladen werden), sowie bei Doppelschichten, die geladene phospholipide enthalten (wie Zellmembranen). In dieser Arbeit betrachten wir einige Modellsysteme, die zwar eine vereinfachte Fassung der Realität darstellen, von denen wir aber dennoch erwarten koennen, dass wir mit ihrer Hilfe einige physikalische Eigenschaften realer geladener Systeme (Kolloide und Elektrolyte) einfangen können.

New development of laser ion source for highly charged ion beam production at Institute of Modern Physics (invited).

PubMed

Zhao, H Y; Zhang, J J; Jin, Q Y; Liu, W; Wang, G C; Sun, L T; Zhang, X Z; Zhao, H W

2016-02-01

A laser ion source based on Nd:YAG laser has been being studied at the Institute of Modern Physics for the production of high intensity high charge state heavy ion beams in the past ten years, for possible applications both in a future accelerator complex and in heavy ion cancer therapy facilities. Based on the previous results for the production of multiple-charged ions from a wide range of heavy elements with a 3 J/8 ns Nd:YAG laser [Zhao et al., Rev. Sci. Instrum. 85, 02B910 (2014)], higher laser energy and intensity in the focal spot are necessary for the production of highly charged ions from the elements heavier than aluminum. Therefore, the laser ion source was upgraded with a new Nd:YAG laser, the maximum energy of which is 8 J and the pulse duration can be adjusted from 8 to 18 ns. Since then, the charge state distributions of ions from various elements generated by the 8 J Nd:YAG laser were investigated for different experimental conditions, such as laser energy, pulse duration, power density in the focal spot, and incidence angle. It was shown that the incidence angle is one of the most important parameters for the production of highly charged ions. The capability of producing highly charged ions from the elements lighter than silver was demonstrated with the incidence angle of 10° and laser power density of 8 × 10(13) W cm(-2) in the focal spot, which makes a laser ion source complementary to the superconducting electron cyclotron resonance ion source for the future accelerator complex especially in terms of the ion beam production from some refractory elements. Nevertheless, great efforts with regard to the extraction of intense ion beams, modification of the ion beam pulse duration, and reliability of the ion source still need to be made for practical applications.

New development of laser ion source for highly charged ion beam production at Institute of Modern Physics (invited)

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

Zhao, H. Y., E-mail: zhaohy@impcas.ac.cn; Zhang, J. J.; Jin, Q. Y.

2016-02-15

A laser ion source based on Nd:YAG laser has been being studied at the Institute of Modern Physics for the production of high intensity high charge state heavy ion beams in the past ten years, for possible applications both in a future accelerator complex and in heavy ion cancer therapy facilities. Based on the previous results for the production of multiple-charged ions from a wide range of heavy elements with a 3 J/8 ns Nd:YAG laser [Zhao et al., Rev. Sci. Instrum. 85, 02B910 (2014)], higher laser energy and intensity in the focal spot are necessary for the production ofmore » highly charged ions from the elements heavier than aluminum. Therefore, the laser ion source was upgraded with a new Nd:YAG laser, the maximum energy of which is 8 J and the pulse duration can be adjusted from 8 to 18 ns. Since then, the charge state distributions of ions from various elements generated by the 8 J Nd:YAG laser were investigated for different experimental conditions, such as laser energy, pulse duration, power density in the focal spot, and incidence angle. It was shown that the incidence angle is one of the most important parameters for the production of highly charged ions. The capability of producing highly charged ions from the elements lighter than silver was demonstrated with the incidence angle of 10° and laser power density of 8 × 10{sup 13} W cm{sup −2} in the focal spot, which makes a laser ion source complementary to the superconducting electron cyclotron resonance ion source for the future accelerator complex especially in terms of the ion beam production from some refractory elements. Nevertheless, great efforts with regard to the extraction of intense ion beams, modification of the ion beam pulse duration, and reliability of the ion source still need to be made for practical applications.« less

Second harmonic generation study of malachite green adsorption at the interface between air and an electrolyte solution: observing the effect of excess electrical charge density at the interface.

PubMed

Song, Jinsuk; Kim, Mahn Won

2010-03-11

Understanding the differential adsorption of ions at the interface of an electrolyte solution is very important because it is closely related, not only to the fundamental aspects of biological systems, but also to many industrial applications. We have measured the excess interfacial negative charge density at air-electrolyte solution interfaces by using resonant second harmonic generation of oppositely charged probe molecules. The excess charge density increased with the square root of the bulk electrolyte concentration. A new adsorption model that includes the electrostatic interaction between adsorbed molecules is proposed to explain the measured adsorption isotherm, and it is in good agreement with the experimental results.

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

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2016-02-09

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

Derivation of Poisson and Nernst-Planck equations in a bath and channel from a molecular model.

PubMed

Schuss, Z; Nadler, B; Eisenberg, R S

2001-09-01

Permeation of ions from one electrolytic solution to another, through a protein channel, is a biological process of considerable importance. Permeation occurs on a time scale of micro- to milliseconds, far longer than the femtosecond time scales of atomic motion. Direct simulations of atomic dynamics are not yet possible for such long-time scales; thus, averaging is unavoidable. The question is what and how to average. In this paper, we average a Langevin model of ionic motion in a bulk solution and protein channel. The main result is a coupled system of averaged Poisson and Nernst-Planck equations (CPNP) involving conditional and unconditional charge densities and conditional potentials. The resulting NP equations contain the averaged force on a single ion, which is the sum of two components. The first component is the gradient of a conditional electric potential that is the solution of Poisson's equation with conditional and permanent charge densities and boundary conditions of the applied voltage. The second component is the self-induced force on an ion due to surface charges induced only by that ion at dielectric interfaces. The ion induces surface polarization charge that exerts a significant force on the ion itself, not present in earlier PNP equations. The proposed CPNP system is not complete, however, because the electric potential satisfies Poisson's equation with conditional charge densities, conditioned on the location of an ion, while the NP equations contain unconditional densities. The conditional densities are closely related to the well-studied pair-correlation functions of equilibrium statistical mechanics. We examine a specific closure relation, which on the one hand replaces the conditional charge densities by the unconditional ones in the Poisson equation, and on the other hand replaces the self-induced force in the NP equation by an effective self-induced force. This effective self-induced force is nearly zero in the baths but is approximately equal to the self-induced force in and near the channel. The charge densities in the NP equations are interpreted as time averages over long times of the motion of a quasiparticle that diffuses with the same diffusion coefficient as that of a real ion, but is driven by the averaged force. In this way, continuum equations with averaged charge densities and mean-fields can be used to describe permeation through a protein channel.

Charging in the ac Conductance of a Double Barrier Resonant Tunneling Structure

NASA Technical Reports Server (NTRS)

Anantram, M. P.; Saini, Subhash (Technical Monitor)

1998-01-01

There have been many studies of the linear response ac conductance of a double barrier resonant tunneling structure (DBRTS), both at zero and finite dc biases. While these studies are important, they fail to self consistently include the effect of the time dependent charge density in the well. In this paper, we calculate the ac conductance at both zero and finite do biases by including the effect of the time dependent charge density in the well in a self consistent manner. The charge density in the well contributes to both the flow of displacement currents in the contacts and the time dependent potential in the well. We find that including these effects can make a significant difference to the ac conductance and the total ac current is not equal to the simple average of the non-selfconsistently calculated conduction currents in the two contacts. This is illustrated by comparing the results obtained with and without the effect of the time dependent charge density included correctly. Some possible experimental scenarios to observe these effects are suggested.

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

NASA Astrophysics Data System (ADS)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Charged-particle multiplicities in proton-proton collisions at √{s} = 0.9 to 8 TeV

NASA Astrophysics Data System (ADS)

Adam, J.; Adamová, D.; Aggarwal, M. M.; Rinella, G. Aglieri; Agnello, M.; Agrawal, N.; Ahammed, Z.; Ahmed, I.; Ahn, S. U.; Aiola, S.; Akindinov, A.; Alam, S. N.; Aleksandrov, D.; Alessandro, B.; Alexandre, D.; Molina, R. Alfaro; Alici, A.; Alkin, A.; Almaraz, J. R. M.; Alme, J.; Alt, T.; Altinpinar, S.; Altsybeev, I.; Prado, C. Alves Garcia; Andrei, C.; Andronic, A.; Anguelov, V.; Anielski, J.; Antičić, T.; Antinori, F.; Antonioli, P.; Aphecetche, L.; Appelshäuser, H.; Arcelli, S.; Arnaldi, R.; Arnold, O. W.; Arsene, I. C.; Arslandok, M.; Audurier, B.; Augustinus, A.; Averbeck, R.; Azmi, M. D.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldisseri, A.; Baral, R. C.; Barbano, A. M.; Barbera, R.; Barile, F.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartalini, P.; Barth, K.; Bartke, J.; Bartsch, E.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Camejo, A. Batista; Batyunya, B.; Batzing, P. C.; Bearden, I. G.; Beck, H.; Bedda, C.; Behera, N. 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S.; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Fleck, M. G.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Frankenfeld, U.; Fuchs, U.; Furget, C.; Furs, A.; Girard, M. Fusco; Gaardhøje, J. J.; Gagliardi, M.; Gago, A. M.; Gallio, M.; Gangadharan, D. R.; Ganoti, P.; Gao, C.; Garabatos, C.; Garcia-Solis, E.; Gargiulo, C.; Gasik, P.; Gauger, E. F.; Germain, M.; Gheata, A.; Gheata, M.; Ghosh, P.; Ghosh, S. K.; Gianotti, P.; Giubellino, P.; Giubilato, P.; Gladysz-Dziadus, E.; Glässel, P.; Coral, D. M. Goméz; Ramirez, A. Gomez; Gonzalez, V.; González-Zamora, P.; Gorbunov, S.; Görlich, L.; Gotovac, S.; Grabski, V.; Grachov, O. A.; Graczykowski, L. K.; Graham, K. L.; Grelli, A.; Grigoras, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grinyov, B.; Grion, N.; Gronefeld, J. M.; Grosse-Oetringhaus, J. F.; Grossiord, J.-Y.; Grosso, R.; Guber, F.; Guernane, R.; Guerzoni, B.; Gulbrandsen, K.; Gunji, T.; Gupta, A.; Gupta, R.; Haake, R.; Haaland, Ø.; Hadjidakis, C.; Haiduc, M.; Hamagaki, H.; Hamar, G.; Harris, J. W.; Harton, A.; Hatzifotiadou, D.; Hayashi, S.; Heckel, S. T.; Heide, M.; Helstrup, H.; Herghelegiu, A.; Corral, G. Herrera; Hess, B. A.; Hetland, K. F.; Hillemanns, H.; Hippolyte, B.; Hosokawa, R.; Hristov, P.; Huang, M.; Humanic, T. J.; Hussain, N.; Hussain, T.; Hutter, D.; Hwang, D. S.; Ilkaev, R.; Inaba, M.; Ippolitov, M.; Irfan, M.; Ivanov, M.; Ivanov, V.; Izucheev, V.; Jachołkowski, A.; Jacobs, P. M.; Jadhav, M. B.; Jadlovska, S.; Jadlovsky, J.; Jahnke, C.; Jakubowska, M. J.; Jang, H. J.; Janik, M. A.; Jayarathna, P. H. S. Y.; Jena, C.; Jena, S.; Bustamante, R. T. Jimenez; Jones, P. G.; Jung, H.; Jusko, A.; Kalinak, P.; Kalweit, A.; Kamin, J.; Kang, J. H.; Kaplin, V.; Kar, S.; Uysal, A. Karasu; Karavichev, O.; Karavicheva, T.; Karayan, L.; Karpechev, E.; Kebschull, U.; Keidel, R.; Keijdener, D. L. D.; Keil, M.; Khan, M. Mohisin; Khan, P.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Kileng, B.; Kim, B.; Kim, D. W.; Kim, D. J.; Kim, D.; Kim, H.; Kim, J. S.; Kim, M.; Kim, M.; Kim, S.; Kim, T.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Kiss, G.; Klay, J. L.; Klein, C.; Klein, J.; Klein-Bösing, C.; Klewin, S.; Kluge, A.; Knichel, M. L.; Knospe, A. G.; Kobayashi, T.; Kobdaj, C.; Kofarago, M.; Kollegger, T.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Kondratyuk, E.; Konevskikh, A.; Kopcik, M.; Kour, M.; Kouzinopoulos, C.; Kovalenko, O.; Kovalenko, V.; Kowalski, M.; Meethaleveedu, G. Koyithatta; Králik, I.; Kravčáková, A.; Kretz, M.; Krivda, M.; Krizek, F.; Kryshen, E.; Krzewicki, M.; Kubera, A. M.; Kučera, V.; Kuhn, C.; Kuijer, P. G.; Kumar, A.; Kumar, J.; Kumar, L.; Kumar, S.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kweon, M. J.; Kwon, Y.; Pointe, S. L. La; Rocca, P. La; de Guevara, P. Ladron; Fernandes, C. Lagana; Lakomov, I.; Langoy, R.; Lara, C.; Lardeux, A.; Lattuca, A.; Laudi, E.; Lea, R.; Leardini, L.; Lee, G. R.; Lee, S.; Lehas, F.; Lemmon, R. C.; Lenti, V.; Leogrande, E.; Monzón, I. León; Vargas, H. León; Leoncino, M.; Lévai, P.; Li, S.; Li, X.; Lien, J.; Lietava, R.; Lindal, S.; Lindenstruth, V.; Lippmann, C.; Lisa, M. A.; Ljunggren, H. M.; Lodato, D. F.; Loenne, P. I.; Loginov, V.; Loizides, C.; Lopez, X.; Torres, E. López; Lowe, A.; Luettig, P.; Lunardon, M.; Luparello, G.; Maevskaya, A.; Mager, M.; Mahajan, S.; Mahmood, S. M.; Maire, A.; Majka, R. D.; Malaev, M.; Cervantes, I. Maldonado; Malinina, L.; Mal'Kevich, D.; Malzacher, P.; Mamonov, A.; Manko, V.; Manso, F.; Manzari, V.; Marchisone, M.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Margutti, J.; Marín, A.; Markert, C.; Marquard, M.; Martin, N. A.; Blanco, J. Martin; Martinengo, P.; Martínez, M. I.; García, G. Martínez; Pedreira, M. Martinez; Mas, A.; Masciocchi, S.; Masera, M.; Masoni, A.; Massacrier, L.; Mastroserio, A.; Matyja, A.; Mayer, C.; Mazer, J.; Mazzoni, M. A.; Mcdonald, D.; Meddi, F.; Melikyan, Y.; Menchaca-Rocha, A.; Meninno, E.; Pérez, J. Mercado; Meres, M.; Miake, Y.; Mieskolainen, M. M.; Mikhaylov, K.; Milano, L.; Milosevic, J.; Minervini, L. M.; Mischke, A.; Mishra, A. N.; Miśkowiec, D.; Mitra, J.; Mitu, C. M.; Mohammadi, N.; Mohanty, B.; Molnar, L.; Zetina, L. Montaño; Montes, E.; De Godoy, D. A. Moreira; Moreno, L. A. P.; Moretto, S.; Morreale, A.; Morsch, A.; Muccifora, V.; Mudnic, E.; Mühlheim, D.; Muhuri, S.; Mukherjee, M.; Mulligan, J. D.; Munhoz, M. G.; Munzer, R. H.; Murray, S.; Musa, L.; Musinsky, J.; Naik, B.; Nair, R.; Nandi, B. K.; Nania, R.; Nappi, E.; Naru, M. U.; da Luz, H. Natal; Nattrass, C.; Nayak, K.; Nayak, T. K.; Nazarenko, S.; Nedosekin, A.; Nellen, L.; Ng, F.; Nicassio, M.; Niculescu, M.; Niedziela, J.; Nielsen, B. S.; Nikolaev, S.; Nikulin, S.; Nikulin, V.; Noferini, F.; Nomokonov, P.; Nooren, G.; Noris, J. C. C.; Norman, J.; Nyanin, A.; Nystrand, J.; Oeschler, H.; Oh, S.; Oh, S. K.; Ohlson, A.; Okatan, A.; Okubo, T.; Olah, L.; Oleniacz, J.; Silva, A. C. Oliveira Da; Oliver, M. H.; Onderwaater, J.; Oppedisano, C.; Orava, R.; Velasquez, A. Ortiz; Oskarsson, A.; Otwinowski, J.; Oyama, K.; Ozdemir, M.; Pachmayer, Y.; Pagano, P.; Paić, G.; Pal, S. K.; Pan, J.; Pandey, A. K.; Papcun, P.; Papikyan, V.; Pappalardo, G. S.; Pareek, P.; Park, W. J.; Parmar, S.; Passfeld, A.; Paticchio, V.; Patra, R. N.; Paul, B.; Peitzmann, T.; Costa, H. Pereira Da; Filho, E. Pereira De Oliveira; Peresunko, D.; Lara, C. E. Pérez; Lezama, E. Perez; Peskov, V.; Pestov, Y.; Petráček, V.; Petrov, V.; Petrovici, M.; Petta, C.; Piano, S.; Pikna, M.; Pillot, P.; Pinazza, O.; Pinsky, L.; Piyarathna, D. B.; oskoń, M. Pł; Planinic, M.; Pluta, J.; Pochybova, S.; Podesta-Lerma, P. L. M.; Poghosyan, M. G.; Polichtchouk, B.; Poljak, N.; Poonsawat, W.; Pop, A.; Porteboeuf-Houssais, S.; Porter, J.; Pospisil, J.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puccio, M.; Puddu, G.; Pujahari, P.; Punin, V.; Putschke, J.; Qvigstad, H.; Rachevski, A.; Raha, S.; Rajput, S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Rami, F.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Rascanu, B. T.; Rathee, D.; Read, K. F.; Redlich, K.; Reed, R. J.; Rehman, A.; Reichelt, P.; Reidt, F.; Ren, X.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Revol, J.-P.; Reygers, K.; Riabov, V.; Ricci, R. A.; Richert, T.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Ristea, C.; Rocco, E.; Cahuantzi, M. Rodríguez; Manso, A. Rodriguez; Røed, K.; Rogochaya, E.; Rohr, D.; Röhrich, D.; Romita, R.; Ronchetti, F.; Ronflette, L.; Rosnet, P.; Rossi, A.; Roukoutakis, F.; Roy, A.; Roy, C.; Roy, P.; Montero, A. J. Rubio; Rui, R.; Russo, R.; Ryabinkin, E.; Ryabov, Y.; Rybicki, A.; Sadovsky, S.; Šafařík, K.; Sahlmuller, B.; Sahoo, P.; Sahoo, R.; Sahoo, S.; Sahu, P. K.; Saini, J.; Sakai, S.; Saleh, M. A.; Salzwedel, J.; Sambyal, S.; Samsonov, V.; Šándor, L.; Sandoval, A.; Sano, M.; Sarkar, D.; Scapparone, E.; Scarlassara, F.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schuchmann, S.; Schukraft, J.; Schulc, M.; Schuster, T.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, R.; Šefčík, M.; Seger, J. E.; Sekiguchi, Y.; Sekihata, D.; Selyuzhenkov, I.; Senosi, K.; Senyukov, S.; Serradilla, E.; Sevcenco, A.; Shabanov, A.; Shabetai, A.; Shadura, O.; Shahoyan, R.; Shangaraev, A.; Sharma, A.; Sharma, M.; Sharma, M.; Sharma, N.; Shigaki, K.; Shtejer, K.; Sibiriak, Y.; Siddhanta, S.; Sielewicz, K. M.; Siemiarczuk, T.; Silvermyr, D.; Silvestre, C.; Simatovic, G.; Simonetti, G.; Singaraju, R.; Singh, R.; Singha, S.; Singhal, V.; Sinha, B. C.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Slupecki, M.; Smirnov, N.; Snellings, R. J. M.; Snellman, T. W.; Søgaard, C.; Song, J.; Song, M.; Song, Z.; Soramel, F.; Sorensen, S.; Sozzi, F.; Spacek, M.; Spiriti, E.; Sputowska, I.; Spyropoulou-Stassinaki, M.; Stachel, J.; Stan, I.; Stefanek, G.; Stenlund, E.; Steyn, G.; Stiller, J. H.; Stocco, D.; Strmen, P.; Suaide, A. A. P.; Sugitate, T.; Suire, C.; Suleymanov, M.; Suljic, M.; Sultanov, R.; Šumbera, M.; Szabo, A.; de Toledo, A. Szanto; Szarka, I.; Szczepankiewicz, A.; Szymanski, M.; Tabassam, U.; Takahashi, J.; Tambave, G. J.; Tanaka, N.; Tangaro, M. A.; Tarhini, M.; Tariq, M.; Tarzila, M. G.; Tauro, A.; Muñoz, G. Tejeda; Telesca, A.; Terasaki, K.; Terrevoli, C.; Teyssier, B.; Thäder, J.; Thomas, D.; Tieulent, R.; Timmins, A. R.; Toia, A.; Trogolo, S.; Trombetta, G.; Trubnikov, V.; Trzaska, W. H.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Tveter, T. S.; Ullaland, K.; Uras, A.; Usai, G. L.; Utrobicic, A.; Vajzer, M.; Vala, M.; Palomo, L. Valencia; Vallero, S.; Van Der Maarel, J.; Van Hoorne, J. W.; van Leeuwen, M.; Vanat, T.; Vyvre, P. Vande; Varga, D.; Vargas, A.; Vargyas, M.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vauthier, A.; Vechernin, V.; Veen, A. M.; Veldhoen, M.; Velure, A.; Venaruzzo, M.; Vercellin, E.; Limón, S. Vergara; Vernet, R.; Verweij, M.; Vickovic, L.; Viesti, G.; Viinikainen, J.; Vilakazi, Z.; Baillie, O. Villalobos; Tello, A. Villatoro; Vinogradov, A.; Vinogradov, L.; Vinogradov, Y.; Virgili, T.; Vislavicius, V.; Viyogi, Y. P.; Vodopyanov, A.; Völkl, M. A.; Voloshin, K.; Voloshin, S. A.; Volpe, G.; von Haller, B.; Vorobyev, I.; Vranic, D.; Vrláková, J.; Vulpescu, B.; Vyushin, A.; Wagner, B.; Wagner, J.; Wang, H.; Wang, M.; Watanabe, D.; Watanabe, Y.; Weber, M.; Weber, S. G.; Weiser, D. F.; Wessels, J. P.; Westerhoff, U.; Whitehead, A. M.; Wiechula, J.; Wikne, J.; Wilde, M.; Wilk, G.; Wilkinson, J.; Williams, M. C. S.; Windelband, B.; Winn, M.; Yaldo, C. G.; Yang, H.; Yang, P.; Yano, S.; Yasar, C.; Yin, Z.; Yokoyama, H.; Yoo, I.-K.; Yoon, J. H.; Yurchenko, V.; Yushmanov, I.; Zaborowska, A.; Zaccolo, V.; Zaman, A.; Zampolli, C.; Zanoli, H. J. C.; Zaporozhets, S.; Zardoshti, N.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zgura, I. S.; Zhalov, M.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhang, C.; Zhang, Z.; Zhao, C.; Zhigareva, N.; Zhou, D.; Zhou, Y.; Zhou, Z.; Zhu, H.; Zhu, J.; Zichichi, A.; Zimmermann, A.; Zimmermann, M. B.; Zinovjev, G.; Zyzak, M.

2017-01-01

A detailed study of pseudorapidity densities and multiplicity distributions of primary charged particles produced in proton-proton collisions, at √{s} = 0.9, 2.36, 2.76, 7 and 8 TeV, in the pseudorapidity range |η |<2, was carried out using the ALICE detector. Measurements were obtained for three event classes: inelastic, non-single diffractive and events with at least one charged particle in the pseudorapidity interval |η |<1. The use of an improved track-counting algorithm combined with ALICE's measurements of diffractive processes allows a higher precision compared to our previous publications. A KNO scaling study was performed in the pseudorapidity intervals |η |< 0.5, 1.0 and 1.5. The data are compared to other experimental results and to models as implemented in Monte Carlo event generators PHOJET and recent tunes of PYTHIA6, PYTHIA8 and EPOS.

Conditions for entangled photon emission from (111)B site-controlled pyramidal quantum dots

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

Juska, G., E-mail: gediminas.juska@tyndall.ie; Murray, E.; Dimastrodonato, V.

A study of highly symmetric site-controlled pyramidal In{sub 0.25}Ga{sub 0.75}As quantum dots (QDs) is presented. It is discussed that polarization-entangled photons can be also obtained from pyramidal QDs of different designs from the one already reported in Juska et al. [Nat. Photonics 7, 527 (2013)]. Moreover, some of the limitations for a higher density of entangled photon emitters are addressed. Among these issues are (1) a remaining small fine-structure splitting and (2) an effective QD charging under non-resonant excitation conditions, which strongly reduce the number of useful biexciton-exciton recombination events. A possible solution of the charging problem is investigated exploitingmore » a dual-wavelength excitation technique, which allows a gradual QD charge tuning from strongly negative to positive and, eventually, efficient detection of entangled photons from QDs, which would be otherwise ineffective under a single-wavelength (non-resonant) excitation.« less

Charged-particle multiplicities in proton–proton collisions at $$\\sqrt{s} = 0.9$$ s = 0.9 to 8 TeV

DOE PAGES

Adam, J.; Adamová, D.; Aggarwal, M. M.; ...

2017-01-17

A detailed study of pseudorapidity densities and multiplicity distributions of primary charged particles produced in proton–proton collisions, at s= 0.9, 2.36, 2.76, 7 and 8 TeV, in the pseudorapidity range | η| < 2 , was carried out using the ALICE detector. Measurements were obtained for three event classes: inelastic, non-single diffractive and events with at least one charged particle in the pseudorapidity interval | η| < 1. The use of an improved track-counting algorithm combined with ALICE’s measurements of diffractive processes allows a higher precision compared to our previous publications. A KNO scaling study was performed in the pseudorapiditymore » intervals | η| < 0.5, 1.0 and 1.5. The data are compared to other experimental results and to models as implemented in Monte Carlo event generators PHOJET and recent tunes of PYTHIA6, PYTHIA8 and EPOS.« less

Multiphasic modeling of charged solute transport across articular cartilage: Application of multi-zone finite-bath model.

PubMed

Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

2016-06-14

Charged and uncharged solutes penetrate through cartilage to maintain the metabolic function of chondrocytes and to possibly restore or further breakdown the cartilage tissue in different stages of osteoarthritis. In this study the transport of charged solutes across the various zones of cartilage was quantified, taken into account the physicochemical interactions between the solute and the cartilage constituents. A multiphasic finite-bath finite element (FE) model was developed to simulate equine cartilage diffusion experiments that used a negatively charged contrast agent (ioxaglate) in combination with serial micro-computed tomography (micro-CT) to measure the diffusion. By comparing the FE model with the experimental data both the diffusion coefficient of ioxaglate and the fixed charge density (FCD) were obtained. In the multiphasic model, cartilage was divided into multiple (three) zones to help understand how diffusion coefficient and FCD vary across cartilage thickness. The direct effects of charged solute-FCD interaction on diffusion were investigated by comparing the diffusion coefficients derived from the multiphasic and biphasic-solute models. We found a relationship between the FCD obtained by the multiphasic model and ioxaglate partitioning obtained from micro-CT experiments. Using our multi-zone multiphasic model, diffusion coefficient of the superficial zone was up to ten-fold higher than that of the middle zone, while the FCD of the middle zone was up to almost two-fold higher than that of the superficial zone. In conclusion, the developed finite-bath multiphasic model provides us with a non-destructive method by which we could obtain both diffusion coefficient and FCD of different cartilage zones. The outcomes of the current work will also help understand how charge of the bath affects the diffusion of a charged molecule and also predict the diffusion behavior of a charged solute across articular cartilage. Copyright © 2016 Elsevier Ltd. All rights reserved.

Equilibrium charge distribution on a finite straight one-dimensional wire

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Abdalla, Soliman; Elhoseny, Mohamed; Alkhambashi, Majid; Farouk, Ahmed

2017-09-01

The electrostatic properties of uniformly charged regular bodies are prominently discussed on college-level electromagnetism courses. However, one of the most basic problems of electrostatics that deals with how a continuous charge distribution reaches equilibrium is rarely mentioned at this level. In this work we revisit the problem of equilibrium charge distribution on a straight one-dimensional (1D) wire with finite length. The majority of existing treatments in the literature deal with the 1D wire as a limiting case of a higher-dimensional structure that can be treated analytically for a Coulomb interaction potential between point charges. Surprisingly, different models (for instance, an ellipsoid or a cylinder model) may lead to different results, thus there is even some ambiguity on whether the problem is well-posed. In this work we adopt a different approach where we do not start with any higher-dimensional body that reduces to a 1D wire in the appropriate limit. Instead, our starting point is the obvious one, a finite straight 1D wire that contains charge. However, the new tweak in the model is the assumption that point charges interact with each other via a non-Coulomb power-law interaction potential. This potential is well-behaved, allows exact analytical results and approaches the standard Coulomb interaction potential as a limit. The results originating from this approach suggest that the equilibrium charge distribution for a finite straight 1D wire is a uniform charge density when the power-law interaction potential approaches the Coulomb interaction potential as a suitable limit. We contrast such a finding to results obtained using a different regularised logarithmic interaction potential which allows exact treatment in 1D. The present self-contained material may be of interest to instructors teaching electromagnetism as well as students who will discover that simple-looking problems may sometimes pose important scientific challenges.

High charge state carbon and oxygen ions in Earth's equatorial quasi-trapping region

NASA Technical Reports Server (NTRS)

Christon, S. P.; Hamilton, D. C.; Gloeckler, G.; Eastmann, T. E.

1994-01-01

Observations of energetic (1.5 - 300 keV/e) medium-to-high charge state (+3 less than or equal to Q less than or equal to +7) solar wind origin C and O ions made in the quasi-trapping region (QTR) of Earth's magnetosphere are compared to ion trajectories calculated in model equatorial magnetospheric magnetic and electric fields. These comparisons indicate that solar wind ions entering the QTR on the nightside as an energetic component of the plasma sheet exit the region on the dayside, experiencing little or no charge exchange on the way. Measurements made by the CHarge Energy Mass (CHEM) ion spectrometer on board the Active Magnetospheric Particle Tracer Explorer/Charge Composition Explorer (AMPTE/CCE) spacecraft at 7 less than L less than 9 from September 1984 to January 1989 are the source of the new results contained herein: quantitative long-term determination of number densities, average energies, energy spectra, local time distributions, and their variation with geomagnetic disturbance level as indexed by Kp. Solar wind primaries (ions with charge states unchanged) and their secondaries (ions with generally lower charge states produced from primaries in the magnetosphere via charge exchange)are observed throughout the QTR and have distinctly different local time variations that persist over the entire 4-year analysis interval. During Kp larger than or equal to 3 deg intervals, primary ion (e.g., O(+6)) densities exhibit a pronounced predawn maximum with average energy minimum and a broad near-local-noon density minimum with average energy maximum. Secondary ion (e.g., O(+5)) densities do not have an identifiable predawn peak, rather they have a broad dayside maximum peaked in local morning and a nightside minimum. During Kp less than or equal to 2(-) intervals, primary ion density peaks are less intense, broader in local time extent, and centered near midnight, while secondary ion density local time variations diminish. The long-time-interval baseline helps to refine and extend previous observations; for example, we show that ionospheric contribution to O(+3)) is negligible. Through comparison with model ion trajectories, we interpret the lack of pronounced secondary ion density peaks colocated with the primary density peaks to indicate that: (1) negligible charge exchange occurs at L greater than 7, that is, solar wind secondaries are produced at L less than 7, and (2) solar wind secondaries do not form a significant portion of the plasma sheet population injected into the QTR. We conclude that little of the energetic solar wind secondary ion population is recirculated through the magnetosphere.

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

PubMed

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

2013-09-14

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

Spacecraft Charging in Low Temperature Environments

NASA Technical Reports Server (NTRS)

Parker, Linda N.

2007-01-01

Spacecraft charging in plasma and radiation environments is a temperature dependent phenomenon due to the reduction of electrical conductivity in dielectric materials at low temperatures. Charging time constants are proportional to l/conductivity may become very large (on the order of days to years) at low temperatures and accumulation of charge densities in insulators in charging environments traditionally considered benign at ambient temperatures may be sufficient to produce charge densities and electric fields of concern in insulators at low temperatures. Low temperature charging is of interest because a number of spacecraft-primarily infrared astronomy and microwave cosmology observatories-are currently being design, built, and or operated at very cold temperatures on the order of 40K to 100K. This paper reviews the temperature dependence of spacecraft charging processes and material parameters important to charging as a function of temperature with an emphasis on low temperatures regimes.

The effect of twisted D–D–π–A configuration on electron transfer and photo-physics characteristics

NASA Astrophysics Data System (ADS)

Liu, Yunpeng; Li, Yuanzuo; Song, Peng; Ma, Fengcai; Yang, Yanhui

2018-05-01

Two D-D-π-A organic dyes (M45, M46) with dithieno[3,2-b:2‧,3‧-d]pyrrole (DTP) units as election donors in two perpendicular directions, were investigated using density functional theory (DFT) and time-dependent DFT. The ground-state geometries, the absorption, the electronic structures, the charge density difference and molecular electrostatic potential were obtained. To simulate a more realistic performance, all calculations were based on gas condition and dichloromethane solvent. Photoelectric parameters were evaluated by the following factors: the light harvesting efficiency, electron injection driving force, the excited lifetime and vertical dipole moment. Meanwhile, the polarisability and hyperpolarisability were investigated to further explain the relationship between non-linear optical properties and efficiency. The direction of the DTP obviously affects the twisted degree of molecule, forming a better coplanarity on the donor 2 of M45, which results in stronger charge transfer interactions. Furthermore, M45 possesses significant advantages in geometric structure, absorption band and intramolecular charge transfer mechanism. These critical parameters supported the higher performance of M45 in comparison with M46. Moreover, four dyes were designed by the substitution of donor 2, which further verify the influence of the twisted donor 2 on electron transfer and photoelectric properties of D-D-π-A configuration.

Microwave synthesis of molybdenum doped LiFePO4/C and its electrochemical studies.

PubMed

Naik, Amol; P, Sajan C

2016-05-10

A Mo-doped LiFePO4 composite was prepared successfully from an iron carbonyl complex by adopting a facile and rapid microwave assisted solid state method. The evolution of gases from the iron precursor produces a highly porous product. The formation and substitution of Mo in LiFePO4 were confirmed by X-ray diffraction; surface analysis was carried out by scanning electron microscopy, field emission scanning electron microscopy, and transmission electron microscopy. The electrochemical properties of the substituted LiFePO4 were examined by cyclic voltammetry, electrochemical impedance spectroscopy and by recording charge-discharge cycles. It was observed that the as prepared composites consisted of a single phase orthorhombic olivine-type structure, where Mo(6+) was successfully introduced into the M2(Fe) sites. Incorporation of supervalent Mo(6+) introduced Li(+) ion vacancies in LiFePO4. The synthesized material facilitated lithium ion diffusion during charging/discharging due to the charge compensation effect and porosity. The battery performance studies showed that LiMo0.05Fe0.095PO4 exhibited a maximum capacity of 169.7 mA h g(-1) at 0.1 C current density, with admirable stability retention. Even at higher current densities, the retention of the specific capacity was exceptional.

Avidin as a Model for Charge Driven Transport into Cartilage and Drug Delivery for treating Early Stage Post-traumatic Osteoarthritis

PubMed Central

Bajpayee, Ambika G.; Wong, Cliff R.; Bawendi, Moungi G.; Frank, Eliot H.; Grodzinsky, Alan J.

2013-01-01

Local drug delivery into cartilage remains a challenge due to its dense extracellular matrix of negatively charged proteoglycans enmeshed within a collagen fibril network. The high negative fixed charge density of cartilage offers the unique opportunity to utilize electrostatic interactions to augment transport, binding and retention of drug carriers. With the goal of developing particle-based drug delivery mechanisms for treating post-traumatic osteoarthritis, our objectives were, first, to determine the size range of a variety of solutes that could penetrate and diffuse through normal cartilage and enzymatically treated cartilage to mimic early stages of OA, and second, to investigate the effects of electrostatic interactions on particle partitioning, uptake and binding within cartilage using the highly positively charged protein, Avidin, as a model. Results showed that solutes having a hydrodynamic diameter ≤ 10 nm can penetrate into the full thickness of cartilage explants while larger sized solutes were trapped in the tissue’s superficial zone. Avidin had a 400-fold higher uptake than its neutral same-sized counterpart, NeutrAvidin, and >90% of the absorbed Avidin remained within cartilage explants for at least 15 days. We report reversible, weak binding (KD ~150 μM) of Avidin to intratissue sites in cartilage. The large effective binding site density (NT ~ 2920 μM) within cartilage matrix facilitates Avidin’s retention, making its structure suitable for particle based drug delivery into cartilage. PMID:24120044

Development of high energy density supercapacitor through hydrothermal synthesis of RGO/nano-structured cobalt sulphide composites

NASA Astrophysics Data System (ADS)

Jana, Milan; Saha, Sanjit; Samanta, Pranab; Murmu, Naresh Chandra; Kim, Nam Hoon; Kuila, Tapas; Lee, Joong Hee

2015-02-01

Co9S8/reduced graphene oxide (RGO) composites were prepared on nickel foam substrate through hydrothermal reaction and used directly as supercapacitor electrode. The field emission scanning electron microscopy analysis of the composites showed the formation of Co9S8 nano-rods on the RGO surfaces. The average crystal size of the Co9S8 nano rods grown on the RGO sheets were ˜25-36 nm as calculated from x-ray diffraction analysis. The reduction of graphene oxide (GO) was confirmed by Raman and x-ray photoelectron spectroscopy analysis. The electrical conductivity of the Co9S8/RGO composite was recorded as 1690 S m-1 at room temperature, which is much higher than that of pure GO further confirming the hydrothermal reduction of GO. Cyclic voltammetry, galvanostatic charge-discharge and electrochemical impedance spectroscopy were investigated to check the electrochemical performances of the Co9S8/RGO composites. The Co9S8/RGO composites supported on nickel foam showed very high specific capacitance (Sc)(1349 F g-1 at a current density of 2.2 A g-1), energy density (68.6 W h kg-1) and power density (1319 W kg-1) in 6 M KOH electrolyte. The retention in Sc of the composite electrode was found to be ˜96% after 1000 charge-discharge cycles.

Estimate of size distribution of charged MSPs measured in situ in winter during the WADIS-2 sounding rocket campaign

NASA Astrophysics Data System (ADS)

Asmus, Heiner; Staszak, Tristan; Strelnikov, Boris; Lübken, Franz-Josef; Friedrich, Martin; Rapp, Markus

2017-08-01

We present results of in situ measurements of mesosphere-lower thermosphere dusty-plasma densities including electrons, positive ions and charged aerosols conducted during the WADIS-2 sounding rocket campaign. The neutral air density was also measured, allowing for robust derivation of turbulence energy dissipation rates. A unique feature of these measurements is that they were done in a true common volume and with high spatial resolution. This allows for a reliable derivation of mean sizes and a size distribution function for the charged meteor smoke particles (MSPs). The mean particle radius derived from Schmidt numbers obtained from electron density fluctuations was ˜ 0.56 nm. We assumed a lognormal size distribution of the charged meteor smoke particles and derived the distribution width of 1.66 based on in situ-measured densities of different plasma constituents. We found that layers of enhanced meteor smoke particles' density measured by the particle detector coincide with enhanced Schmidt numbers obtained from the electron and neutral density fluctuations. Thus, we found that large particles with sizes > 1 nm were stratified in layers of ˜ 1 km thickness and lying some kilometers apart from each other.

Consequences of acid strength for isomerization and elimination catalysis on solid acids.

PubMed

Macht, Josef; Carr, Robert T; Iglesia, Enrique

2009-05-13

We address here the manner in which acid catalysis senses the strength of solid acids. Acid strengths for Keggin polyoxometalate (POM) clusters and zeolites, chosen because of their accurately known structures, are described rigorously by their deprotonation energies (DPE). Mechanistic interpretations of the measured dynamics of alkane isomerization and alkanol dehydration are used to obtain rate and equilibrium constants and energies for intermediates and transition states and to relate them to acid strength. n-Hexane isomerization rates were limited by isomerization of alkoxide intermediates on bifunctional metal-acid mixtures designed to maintain alkane-alkene equilibrium. Isomerization rate constants were normalized by the number of accessible protons, measured by titration with 2,6-di-tert-butylpyridine during catalysis. Equilibrium constants for alkoxides formed by protonation of n-hexene increased slightly with deprotonation energies (DPE), while isomerization rate constants decreased and activation barriers increased with increasing DPE, as also shown for alkanol dehydration reactions. These trends are consistent with thermochemical analyses of the transition states involved in isomerization and elimination steps. For all reactions, barriers increased by less than the concomitant increase in DPE upon changes in composition, because electrostatic stabilization of ion-pairs at the relevant transition states becomes more effective for weaker acids, as a result of their higher charge density at the anionic conjugate base. Alkoxide isomerization barriers were more sensitive to DPE than for elimination from H-bonded alkanols, the step that limits 2-butanol and 1-butanol dehydration rates; the latter two reactions showed similar DPE sensitivities, despite significant differences in their rates and activation barriers, indicating that slower reactions are not necessarily more sensitive to acid strength, but instead reflect the involvement of more unstable organic cations at their transition states. These compensating effects from electrostatic stabilization depend on how similar the charge density in these organic cations is to that in the proton removed. Cations with more localized charge favor strong electrostatic interactions with anions and form more stable ionic structures than do cations with more diffuse charges. Ion-pairs at elimination transition states contain cations with higher local charge density at the sp(2) carbon than for isomerization transition states; as a result, these ion-pairs recover a larger fraction of the deprotonation energy, and, consequently, their reactions become less sensitive to acid strength. These concepts lead us to conclude that the energetic difficulty of a catalytic reaction, imposed by gas-phase reactant proton affinities in transition state analogues, does not determine its sensitivity to the acid strength of solid catalysts.

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

PubMed

Peng, Bo; Yu, Yang-Xin

2009-10-07

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

All-solid-state asymmetric supercapacitors based on Fe-doped mesoporous Co3O4 and three-dimensional reduced graphene oxide electrodes with high energy and power densities.

PubMed

Zhang, Cheng; Wei, Jun; Chen, Leiyi; Tang, Shaolong; Deng, Mingsen; Du, Youwei

2017-10-19

An asymmetric supercapacitor offers opportunities to effectively utilize the full potential of the different potential windows of the two electrodes for a higher operating voltage, resulting in an enhanced specific capacitance and significantly improved energy without sacrificing the power delivery and cycle life. To achieve high energy and power densities, we have synthesized an all-solid-state asymmetric supercapacitor with a wider voltage range using Fe-doped Co 3 O 4 and three-dimensional reduced graphene oxide (3DrGO) as the positive and negative electrodes, respectively. In contrast to undoped Co 3 O 4 , the increased density of states and modified charge spatial separation endow the Fe-doped Co 3 O 4 electrode with greatly improved electrochemical capacitive performance, including high specific capacitance (1997 F g -1 and 1757 F g -1 at current densities of 1 and 20 A g -1 , respectively), excellent rate capability, and superior cycling stability. Remarkably, the optimized all-solid-state asymmetric supercapacitor can be cycled reversibly in a wide range of 0-1.8 V, thus delivering a high energy density (270.3 W h kg -1 ), high power density (9.0 kW kg -1 at 224.2 W h kg -1 ), and excellent cycling stability (91.8% capacitance retention after 10 000 charge-discharge cycles at a constant current density of 10 A g -1 ). The superior capacitive performance suggests that such an all-solid-state asymmetric supercapacitor shows great potential for developing energy storage systems with high levels of energy and power delivery.

Impact of GaN cap on charges in Al₂O₃/(GaN/)AlGaN/GaN metal-oxide-semiconductor heterostructures analyzed by means of capacitance measurements and simulations

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

Ťapajna, M., E-mail: milan.tapajna@savba.sk; Jurkovič, M.; Válik, L.

2014-09-14

Oxide/semiconductor interface trap density (D{sub it}) and net charge of Al₂O₃/(GaN)/AlGaN/GaN metal-oxide-semiconductor high-electron mobility transistor (MOS-HEMT) structures with and without GaN cap were comparatively analyzed using comprehensive capacitance measurements and simulations. D{sub it} distribution was determined in full band gap of the barrier using combination of three complementary capacitance techniques. A remarkably higher D{sub it} (∼5–8 × 10¹²eV⁻¹ cm⁻²) was found at trap energies ranging from E C-0.5 to 1 eV for structure with GaN cap compared to that (D{sub it} ∼ 2–3 × 10¹²eV⁻¹ cm⁻²) where the GaN cap was selectively etched away. D{sub it} distributions were then used for simulation of capacitance-voltage characteristics. A good agreement betweenmore » experimental and simulated capacitance-voltage characteristics affected by interface traps suggests (i) that very high D{sub it} (>10¹³eV⁻¹ cm⁻²) close to the barrier conduction band edge hampers accumulation of free electron in the barrier layer and (ii) the higher D{sub it} centered about E C-0.6 eV can solely account for the increased C-V hysteresis observed for MOS-HEMT structure with GaN cap. Analysis of the threshold voltage dependence on Al₂O₃ thickness for both MOS-HEMT structures suggests that (i) positive charge, which compensates the surface polarization, is not necessarily formed during the growth of III-N heterostructure, and (ii) its density is similar to the total surface polarization charge of the GaN/AlGaN barrier, rather than surface polarization of the top GaN layer only. Some constraints for the positive surface compensating charge are discussed.« less

The role of charged particles in the positive corona-generated photon count in a rod to plane air gap

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

Bian, X. M.; Wang, Y. J.; MacAlpine, J. M. K.

The relationship between the calculated charged-particle densities in positive corona, the rate of streamer production, and the photon count from the corona were investigated and found to be closely related. Both the densities of electrons and positive ions peaked at 11.8 kV, near the corona inception voltage; they then fell rapidly before slowly rising again. This behavior was exactly matched by the measured photon count. The calculation of the charged-particle density in a positive corona was achieved by means of a fluid model.

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

PubMed

Mamun, A A; Shukla, P K

2009-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Sensing local pH and ion concentration at graphene electrode surfaces using in situ Raman spectroscopy.

PubMed

Shi, Haotian; Poudel, Nirakar; Hou, Bingya; Shen, Lang; Chen, Jihan; Benderskii, Alexander V; Cronin, Stephen B

2018-02-01

We report a novel approach to probe the local ion concentration at graphene/water interfaces using in situ Raman spectroscopy. Here, the upshifts observed in the G band Raman mode under applied electrochemical potentials are used to determine the charge density in the graphene sheet. For voltages up to ±0.8 V vs. NHE, we observe substantial upshifts in the G band Raman mode by as much as 19 cm -1 , which corresponds to electron and hole carrier densities of 1.4 × 10 13 cm -2 and Fermi energy shifts of ±430 meV. The charge density in the graphene electrode is also measured independently using the capacitance-voltage characteristics (i.e., Q = CV), and is found to be consistent with those measured by Raman spectroscopy. From charge neutrality requirements, the ion concentration in solution per unit area must be equal and opposite to the charge density in the graphene electrode. Based on these charge densities, we estimate the local ion concentration as a function of electrochemical potential in both pure DI water and 1 M KCl solutions, which span a pH range from 3.8 to 10.4 for pure DI water and net ion concentrations of ±0.7 mol L -1 for KCl under these applied voltages.

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

PubMed

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

2017-09-01

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

Numerical simulation of electroosmotic flow in rough microchannels using the lattice Poisson-Nernst-Planck methods

NASA Astrophysics Data System (ADS)

Kamali, Reza; Soloklou, Mohsen Nasiri; Hadidi, Hooman

2018-05-01

In this study, coupled Lattice Boltzmann method is applied to solve the dynamic model for an electroosmotic flow and investigate the effects of roughness in a 2-D flat microchannel. In the present model, the Poisson equation is solved for the electrical potential, the Nernst- Planck equation is solved for the ion concentration. In the analysis of electroosmotic flows, when the electric double layers fully overlap or the convective effects are not negligible, the Nernst-Planck equation must be used to find the ionic distribution throughout the microchannel. The effects of surface roughness height, roughness interval spacing and roughness surface potential on flow conditions are investigated for two different configurations of the roughness, when the EDL layers fully overlap through the microchannel. The results show that in both arrangements of roughness in homogeneously charged rough channels, the flow rate decreases by increasing the roughness height. A discrepancy in the mass flow rate is observed when the roughness height is about 0.15 of the channel width, which its average is higher for the asymmetric configuration and this difference grows by increasing the roughness height. In the symmetric roughness arrangement, the mass flow rate increases until the roughness interval space is almost 1.5 times the roughness width and it decreases for higher values of the roughness interval space. For the heterogeneously charged rough channel, when the roughness surface potential ψr is less than channel surface potential ψs , the net charge density increases by getting far from the roughness surface, while in the opposite situation, when ψs is more than ψr , the net charge density decreases from roughness surface to the microchannel middle center. Increasing the roughness surface potential induces stronger electric driving force on the fluid which results in larger velocities in the flow.

Pyrolytic-carbon coating in carbon nanotube foams for better performance in supercapacitors

NASA Astrophysics Data System (ADS)

He, Nanfei; Yildiz, Ozkan; Pan, Qin; Zhu, Jiadeng; Zhang, Xiangwu; Bradford, Philip D.; Gao, Wei

2017-03-01

Nowadays, the wide-spread adoption of supercapacitors has been hindered by their inferior energy density to that of batteries. Here we report the use of our pyrolytic-carbon-coated carbon nanotube foams as lightweight, compressible, porous, and highly conductive current collectors in supercapacitors, which are infiltrated with chemically-reduced graphene oxide and later compressed via mechanical and capillary forces to generate the active electrodes. The pyrolytic carbon coatings, introduced by chemical vapor infiltration, wrap around the CNT junctions and increase the surface roughness. When active materials are infiltrated, the pyrolytic-carbon coatings help prevent the π-stacking, enlarge the accessible surface area, and increase the electrical conductivity of the scaffold. Our best-performing device offers 48% and 57% higher gravimetric energy and power density, 14% and 23% higher volumetric energy and power density, respectively, and two times higher knee frequency, than the device with commercial current collectors, while the "true-performance metrics" are strictly followed in our measurements. We have further clarified the solution resistance, charge transfer resistance/capacitance, double-layer capacitance, and Warburg resistance in our system via comprehensive impedance analysis, which will shed light on the design and optimization of similar systems.

Distribution of electron density in charged Li@C60 complexes

NASA Astrophysics Data System (ADS)

Sadlej-Sosnowska, Nina; Mazurek, Aleksander P.

2013-08-01

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

Modelling charge transfer reactions with the frozen density embedding formalism

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

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

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

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

PubMed

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

2017-10-25

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

Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling.

PubMed

Jarzembska, Katarzyna N; Řlepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J; Dominiak, Paulina M; Woźniak, Krzysztof

2017-08-01

Uridine, a nucleoside formed of a uracil fragment attached to a ribose ring via a β-N1-glycosidic bond, is one of the four basic components of ribonucleic acid. Here a new anhydrous structure and experimental charge density distribution analysis of a uridine-5'-monophosphate potassium salt, K(UMPH), is reported. The studied case constitutes the very first structure of a 5'-nucleotide potassium salt according to the Cambridge Structural Database. The excellent crystal quality allowed the collection of charge density data at various temperatures, i.e. 10, 100, 200 and 300 K on one single crystal. Crystal structure and charge density data were analysed thoroughly in the context of related literature-reported examples. Detailed analysis of the charge density distribution revealed elevated anharmonic motion of part of the uracil ring moiety relatively weakly interacting with the neighbouring species. The effect was manifested by alternate positive and negative residual density patterns observed for these atoms, which `disappear' at low temperature. It also occurred that the potassium cation, quite uniformly coordinated by seven O atoms from all molecular fragments of the UMPH - anion, including the O atom from the ribofuranose ring, can be treated as spherical in the charge density model which was supported by theoretical calculations. Apart from the predominant electrostatic interactions, four relatively strong hydrogen bond types further support the stability of the crystal structure. This results in a compact and quite uniform structure (in all directions) of the studied crystal, as opposed to similar cases with layered architecture reported in the literature.

Experimental evidence for importance of Hund's exchange interaction for incoherence of charge carriers in iron-based superconductors

NASA Astrophysics Data System (ADS)

Fink, J.; Rienks, E. D. L.; Thirupathaiah, S.; Nayak, J.; van Roekeghem, A.; Biermann, S.; Wolf, T.; Adelmann, P.; Jeevan, H. S.; Gegenwart, P.; Wurmehl, S.; Felser, C.; Büchner, B.

2017-04-01

Angle-resolved photoemission spectroscopy is used to study the scattering rates of charge carriers from the hole pockets near Γ in the iron-based high-Tc hole-doped superconductors KxBa1 -xFe2As2 , x =0.4 , and KxEu1 -xFe2As2 , x =0.55 , and the electron-doped compound Ba (Fe1-xCox) 2As2 , x =0.075 . The scattering rate for any given band is found to depend linearly on the energy, indicating a non-Fermi-liquid regime. The scattering rates in the hole-doped compound are considerably higher than those in the electron-doped compounds. In the hole-doped systems the scattering rate of the charge carriers of the inner hole pocket is about three times higher than the binding energy, indicating that the spectral weight is heavily incoherent. The strength of the scattering rates and the difference between electron- and hole-doped compounds signals the importance of Hund's exchange coupling for correlation effects in these iron-based high-Tc superconductors. The experimental results are in qualitative agreement with theoretical calculations in the framework of combined density functional dynamical mean-field theory.

Two-dimensional relativistic space charge limited current flow in the drift space

NASA Astrophysics Data System (ADS)

Liu, Y. L.; Chen, S. H.; Koh, W. S.; Ang, L. K.

2014-04-01

Relativistic two-dimensional (2D) electrostatic (ES) formulations have been derived for studying the steady-state space charge limited (SCL) current flow of a finite width W in a drift space with a gap distance D. The theoretical analyses show that the 2D SCL current density in terms of the 1D SCL current density monotonically increases with D/W, and the theory recovers the 1D classical Child-Langmuir law in the drift space under the approximation of uniform charge density in the transverse direction. A 2D static model has also been constructed to study the dynamical behaviors of the current flow with current density exceeding the SCL current density, and the static theory for evaluating the transmitted current fraction and minimum potential position have been verified by using 2D ES particle-in-cell simulation. The results show the 2D SCL current density is mainly determined by the geometrical effects, but the dynamical behaviors of the current flow are mainly determined by the relativistic effect at the current density exceeding the SCL current density.

Collective charge excitations and the metal-insulator transition in the square lattice Hubbard-Coulomb model

DOE PAGES

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

2017-11-09

Here in this article, we discuss the nontrivial collective charge excitations (plasmons) of the extended square lattice Hubbard model. Using a fully nonperturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly correlated phase. The momentum-resolved charge susceptibility also is computed on the basis of the Euclidean charge-density-density correlator. In agreement with previous extended dynamical mean-field theory studies, we find that, atmore » high strength of the electron-electron interaction, the plasmon dispersion develops two branches.« less

Collective charge excitations and the metal-insulator transition in the square lattice Hubbard-Coulomb model

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

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

Here in this article, we discuss the nontrivial collective charge excitations (plasmons) of the extended square lattice Hubbard model. Using a fully nonperturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly correlated phase. The momentum-resolved charge susceptibility also is computed on the basis of the Euclidean charge-density-density correlator. In agreement with previous extended dynamical mean-field theory studies, we find that, atmore » high strength of the electron-electron interaction, the plasmon dispersion develops two branches.« less

Characterization of the internal ion environment of biofilms based on charge density and shape of ion.

PubMed

Kurniawan, Andi; Tsuchiya, Yuki; Eda, Shima; Morisaki, Hisao

2015-12-01

Biofilm polymers contain both electrically positively and negatively charged sites. These charged sites enable the biofilm to trap and retain ions leading to an important role of biofilm such as nutrient recycling and pollutant purification. Much work has focused on the ion-exchange capacity of biofilms, and they are known to adsorb ions through an exchange mechanism between the ions in solution and the ions adsorbed to the charged sites on the biofilm polymer. However, recent studies suggest that the adsorption/desorption behavior of ions in a biofilm cannot be explained solely by this ion exchange mechanism. To examine the possibility that a substantial amount of ions are held in the interstitial region of the biofilm polymer by an electrostatic interaction, intact biofilms formed in a natural environment were immersed in distilled water and ion desorption was investigated. All of the detected ion species were released from the biofilms over a short period of time, and very few ions were subsequently released over more time, indicating that the interstitial region of biofilm polymers is another ion reserve. The extent of ion retention in the interstitial region of biofilms for each ion can be determined largely by charge density, |Z|/r, where |Z| is the ion valence as absolute value and r is the ion radius. The higher |Z|/r value an ion has, the stronger it is retained in the interstitial region of biofilms. Ion shape is also a key determinant of ion retention. Spherical and non-spherical ions have different correlations between the condensation ratio and |Z|/r. The generality of these findings were assured by various biofilm samples. Thus, the internal regions of biofilms exchange ions dynamically with the outside environment. Copyright © 2015 Elsevier B.V. All rights reserved.

Influence of Co2+ on electrical and optical behavior of Mn2+-doped ZnS quantum dots

NASA Astrophysics Data System (ADS)

Sakthivel, P.; Muthukumaran, S.

2018-07-01

Co2+-doped Zn0.98Mn0.02S quantum dots with various concentrations of Co2+ from 0% to 4% have been successfully synthesized by a simple co-precipitation method. X-ray diffraction (XRD) pattern confirmed the acquirement of cubic structure and phase purity in all the samples. The average crystallite size of the particles was ∼3 nm observed from XRD result. Surface morphology of the samples was studied using scanning electron microscope (SEM). TEM study was also taken to know the structural parameters of the samples. Fourier transform infrared (FTIR) spectra proved the presence of Co2+ and Mn2+ in ZnS host lattice. Energy dispersive X-ray (EDX) analysis confirmed the elemental composition with their normal stoichiometric ratio. In the dielectric study, dielectric dispersion and dielectric loss were increased with Co2+ composition due to the increase of carrier concentration. From the AC conductivity measurement, the maximum conductivity was observed for Co2+ = 2% due to their higher charge carrier density and it was decreased for Co2+ = 4% due to the scattering of charge carriers. Because of the low dielectric constant at higher frequency, these materials can be used for high-frequency applications. The variation of peak intensity and wavelength shifting in UV-vis absorption and transmittance were discussed on the basis of formation of secondary phase and variation of charge carrier density. The continuous red shift of energy gap by Co2+-doping is attributed to the direct energy transfer between excited states and 3d levels of Co2+ ions. Photoluminescence spectra showed the strong and broad blue emission bands between 468 nm and 483 nm. Since higher transmittance was observed for Co2+ = 2% addition, this material can be selected for optimum applications of optoelectronic devices.

Diffusion of Conserved Charges in Relativistic Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Greif, Moritz; Fotakis, Jan. A.; Denicol, Gabriel S.; Greiner, Carsten

2018-06-01

We demonstrate that the diffusion currents do not depend only on gradients of their corresponding charge density, but that the different diffusion charge currents are coupled. This happens in such a way that it is possible for density gradients of a given charge to generate dissipative currents of another charge. Within this scheme, the charge diffusion coefficient is best viewed as a matrix, in which the diagonal terms correspond to the usual charge diffusion coefficients, while the off-diagonal terms describe the coupling between the different currents. In this Letter, we calculate for the first time the complete diffusion matrix for hot and dense nuclear matter, including baryon, electric, and strangeness charges. We find that the baryon diffusion current is strongly affected by baryon charge gradients but also by its coupling to gradients in strangeness. The electric charge diffusion current is found to be strongly affected by electric and strangeness gradients, whereas strangeness currents depend mostly on strange and baryon gradients.

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

Samant, Saumil P.; Grabowski, Christopher A.; Kisslinger, Kim

Emerging needs for fast charge/discharge yet high-power, lightweight, and flexible electronics requires the use of polymer-film-based solid-state capacitors with high energy densities. Fast charge/discharge rates of film capacitors on the order of microseconds are not achievable with slower charging conventional batteries, supercapacitors and related hybrid technologies. However, the current energy densities of polymer film capacitors fall short of rising demand, and could be significantly enhanced by increasing the breakdown strength (E BD) and dielectric permittivity (ε r) of the polymer films. Co-extruded two-homopolymer component multilayered films have demonstrated much promise in this regard showing higher E BD over that ofmore » component polymers. Multilayered films can also help incorporate functional features besides energy storage, such as enhanced optical, mechanical, thermal and barrier properties. In this work, we report accomplishing multilayer, multicomponent block copolymer dielectric films (BCDF) with soft-shear driven highly oriented self-assembled lamellar diblock copolymers (BCP) as a novel application of this important class of self-assembling materials. Results of a model PS-b-PMMA system show ~50% enhancement in E BD of self-assembled multilayer lamellar BCP films compared to unordered as-cast films, indicating that the breakdown is highly sensitive to the nanostructure of the BCP. The enhancement in E BD is attributed to the “barrier effect”, where the multiple interfaces between the lamellae block components act as barriers to the dielectric breakdown through the film. The increase in E BD corresponds to more than doubling the energy storage capacity using a straightforward directed self-assembly strategy. This approach opens a new nanomaterial paradigm for designing high energy density dielectric materials.« less

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

Samant, Saumil P.; Grabowski, Christopher A.; Kisslinger, Kim

Emerging needs for fast charge/discharge yet high-power, lightweight, and flexible electronics requires the use of polymer-film-based solid-state capacitors with high energy densities. Fast charge/discharge rates of film capacitors on the order of microseconds are not achievable with slower charging conventional batteries, supercapacitors and related hybrid technologies. However, the current energy densities of polymer film capacitors fall short of rising demand, and could be significantly enhanced by increasing the breakdown strength (E BD) and dielectric permittivity (ε r) of the polymer films. Co-extruded two-homopolymer component multilayered films have demonstrated much promise in this regard showing higher E BD over that ofmore » component polymers. Multilayered films can also help incorporate functional features besides energy storage, such as enhanced optical, mechanical, thermal and barrier properties. In this work, we report accomplishing multilayer, multicomponent block copolymer dielectric films (BCDF) with soft-shear driven highly oriented self-assembled lamellar diblock copolymers (BCP) as a novel application of this important class of self-assembling materials. Results of a model PS- b-PMMA system show ~50% enhancement in E BD of self-assembled multilayer lamellar BCP films compared to unordered as-cast films, indicating that the breakdown is highly sensitive to the nanostructure of the BCP. The enhancement in E BD is attributed to the “barrier effect”, where the multiple interfaces between the lamellae block components act as barriers to the dielectric breakdown through the film. The increase in E BD corresponds to more than doubling the energy storage capacity using a straightforward directed self-assembly strategy. Lastly, this approach opens a new nanomaterial paradigm for designing high energy density dielectric materials.« less

A new potential for radiation studies of borosilicate glass

NASA Astrophysics Data System (ADS)

Alharbi, Amal F.; Jolley, Kenny; Smith, Roger; Archer, Andrew J.; Christie, Jamieson K.

2017-02-01

Borosilicate glass containing 70 mol% SiO2 and 30 mol% B2O3 is investigated theoretically using fixed charge potentials. An existing potential parameterisation for borosilicate glass is found to give good agreement for the bond angle and bond length distributions compared to experimental values but the optimal density is 30% higher than experiment. Therefore the potential parameters are refitted to give an optimal density of 2.1 g/cm3, in line with experiment. To determine the optimal density, a series of random initial structures are quenched at a rate of 5 × 1012 K/s using constant volume molecular dynamics. An average of 10 such quenches is carried out for each fixed volume. For each quenched structure, the bond angles, bond lengths, mechanical properties and melting points are determined. The new parameterisation is found to give the density, bond angles, bond lengths and Young's modulus comparable with experimental data, however, the melting points and Poisson's ratio are higher than the reported experimental values. The displacement energy thresholds are computed to be similar to those determined with the earlier parameterisation, which is lower than those for ionic crystalline materials.

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

Tewari, Somesh Vinayak, E-mail: somesh-vinayak@yahoo.com, E-mail: svtewari@barc.gov.in; Sharma, Archana; Mittal, K. C.

An experimental investigation of surface flashover characteristics of PMMA and POM is studied in compressed nitrogen gas environment with nitrogen as the background gas. The operating pressure range is from 1kg/cm{sup 2} to 4kg/cm{sup 2}. It is observed that the breakdown voltage of PMMA is higher than POM owing to a higher permittivity mismatch between POM- nitrogen interface as compared to the PMMA- nitrogen interface. The reduction in spacer efficiency with pressure for PMMA is 11% as compared to POM which shows a higher reduction of 18%. This paper further emphasizes on the role of energy level and density ofmore » charge carrier trapping centers for a reduced breakdown voltage in POM as compared to PMMA.« less

Solar Illumination Control of the Polar Wind

NASA Astrophysics Data System (ADS)

Maes, L.; Maggiolo, R.; De Keyser, J.; André, M.; Eriksson, A. I.; Haaland, S.; Li, K.; Poedts, S.

2017-11-01

Polar wind outflow is an important process through which the ionosphere supplies plasma to the magnetosphere. The main source of energy driving the polar wind is solar illumination of the ionosphere. As a result, many studies have found a relation between polar wind flux densities and solar EUV intensity, but less is known about their relation to the solar zenith angle at the ionospheric origin, certainly at higher altitudes. The low energy of the outflowing particles and spacecraft charging means it is very difficult to measure the polar wind at high altitudes. We take advantage of an alternative method that allows estimations of the polar wind flux densities far in the lobes. We analyze measurements made by the Cluster spacecraft at altitudes from 4 up to 20 RE. We observe a strong dependence on the solar zenith angle in the ion flux density and see that both the ion velocity and density exhibit a solar zenith angle dependence as well. We also find a seasonal variation of the flux density.

Charge-induced geometrical reorganization of DNA oligonucleotides studied by tandem mass spectrometry and ion mobility.

PubMed

Ickert, Stefanie; Hofmann, Johanna; Riedel, Jens; Beck, Sebastian; Pagel, Kevin; Linscheid, Michael W

2018-04-01

Mass spectrometry is applied as a tool for the elucidation of molecular structures. This premises that gas-phase structures reflect the original geometry of the analytes, while it requires a thorough understanding and investigation of the forces controlling and affecting the gas-phase structures. However, only little is known about conformational changes of oligonucleotides in the gas phase. In this study, a series of multiply charged DNA oligonucleotides (n = 15-40) has been subjected to a comprehensive tandem mass spectrometric study to unravel transitions between different ionic gas-phase structures. The nucleobase sequence and the chain length were varied to gain insights into their influence on the geometrical oligonucleotide organization. Altogether, 23 oligonucleotides were analyzed using collision-induced fragmentation. All sequences showed comparable correlation regarding the characteristic collision energy. This value that is also a measure for stability, strongly correlates with the net charge density of the precursor ions. With decreasing charge of the oligonucleotides, an increase in the fragmentation energy was observed. At a distinct charge density, a deviation from linearity was observed for all studied species, indicating a structural reorganization. To corroborate the proposed geometrical change, collisional cross-sections of the oligonucleotides at different charge states were determined using ion mobility-mass spectrometry. The results clearly indicate that an increase in charge density and thus Coulomb repulsion results in the transition from a folded, compact form to elongated structures of the precursor ions. Our data show this structural transition to depend mainly on the charge density, whereas sequence and size do not have an influence.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Validation of ISS Floating Potential Measurement Unit Electron Densities and Temperatures

NASA Technical Reports Server (NTRS)

Coffey, Victoria N.; Minow, Joseph I.; Parker, Linda N.; Bui, Them; Wright, Kenneth, Jr.; Koontz, Steven L.; Schneider, T.; Vaughn, J.; Craven, P.

2007-01-01

Validation of the Floating Potential Measurement Unit (FPMU) electron density and temperature measurements is an important step in the process of evaluating International Space Station spacecraft charging issues .including vehicle arcing and hazards to crew during extravehicular activities. The highest potentials observed on Space Station are due to the combined VxB effects on a large spacecraft and the collection of ionospheric electron and ion currents by the 160 V US solar array modules. Ionospheric electron environments are needed for input to the ISS spacecraft charging models used to predict the severity and frequency of occurrence of ISS charging hazards. Validation of these charging models requires comparing their predictions with measured FPMU values. Of course, the FPMU measurements themselves must also be validated independently for use in manned flight safety work. This presentation compares electron density and temperatures derived from the FPMU Langmuir probes and Plasma Impedance Probe against the independent density and temperature measurements from ultraviolet imagers, ground based incoherent scatter radar, and ionosonde sites.

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

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

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

Removal of dissolved organic matter by anion exchange: Effect of dissolved organic matter properties

USGS Publications Warehouse

Boyer, T.H.; Singer, P.C.; Aiken, G.R.

2008-01-01

Ten isolates of aquatic dissolved organic matter (DOM) were evaluated to determine the effect that chemical properties of the DOM, such as charge density, aromaticity, and molecular weight, have on DOM removal by anion exchange. The DOM isolates were characterized asterrestrial, microbial, or intermediate humic substances or transphilic acids. All anion exchange experiments were conducted using a magnetic ion exchange (MIEX) resin. The charge density of the DOM isolates, determined by direct potentiometric titration, was fundamental to quantifying the stoichiometry of the anion exchange mechanism. The results clearly show that all DOM isolates were removed by anion exchange; however, differences among the DOM isolates did influence their removal by MIEX resin. In particular, MIEX resin had the greatest affinity for DOM with high charge density and the least affinity for DOM with low charge density and low aromaticity. This work illustrates that the chemical characteristics of DOM and solution conditions must be considered when evaluating anion exchange treatment for the removal of DOM. ?? 2008 American Chemical Society.

Improved charging performance of Li-O2 batteries by forming Ba-incorporated Li2O2 as the discharge product

NASA Astrophysics Data System (ADS)

Matsuda, Shoichi; Uosaki, Kohei; Nakanishi, Shuji

2017-06-01

Although Li-O2 batteries can potentially achieve greater than two-fold higher energy densities than Li-ion batteries, the basic performance of Li-O2 batteries remains poor. In particular, the large over-potential of positive electrode reactions during the charging process results in low round-trip energy efficiency and limited cycle life, and is therefore the main barrier to the practical use of rechargeable Li-O2 batteries. In the present study, we demonstrate that the charging performance of Li-O2 batteries can be significantly improved by simply adding barium (Ba) ions into the electrolyte. Elemental analysis revealed that Ba-incorporated Li2O2 was obtained as the main discharge product of a Li-O2 cell operated in the presence of Ba2+. Notably, the improvement of charging performance was confirmed to originate from the Ba-incorporated Li2O2 deposits, rather than the Ba2+ present in the electrolyte. The present results suggest that the incorporation of heteroatoms into the discharge product is an effective approach for improving the charging performance of Li-O2 batteries.

Hybrid supercapacitor-battery materials for fast electrochemical charge storage

PubMed Central

Vlad, A.; Singh, N.; Rolland, J.; Melinte, S.; Ajayan, P. M.; Gohy, J.-F.

2014-01-01

High energy and high power electrochemical energy storage devices rely on different fundamental working principles - bulk vs. surface ion diffusion and electron conduction. Meeting both characteristics within a single or a pair of materials has been under intense investigations yet, severely hindered by intrinsic materials limitations. Here, we provide a solution to this issue and present an approach to design high energy and high power battery electrodes by hybridizing a nitroxide-polymer redox supercapacitor (PTMA) with a Li-ion battery material (LiFePO4). The PTMA constituent dominates the hybrid battery charge process and postpones the LiFePO4 voltage rise by virtue of its ultra-fast electrochemical response and higher working potential. We detail on a unique sequential charging mechanism in the hybrid electrode: PTMA undergoes oxidation to form high-potential redox species, which subsequently relax and charge the LiFePO4 by an internal charge transfer process. A rate capability equivalent to full battery recharge in less than 5 minutes is demonstrated. As a result of hybrid's components synergy, enhanced power and energy density as well as superior cycling stability are obtained, otherwise difficult to achieve from separate constituents. PMID:24603843

Supercapacitor performance evaluation in replacing battery based on charging and discharging current characteristics

NASA Astrophysics Data System (ADS)

Sani, A.; Siahaan, S.; Mubarakah, N.; Suherman

2018-02-01

Supercapacitor is a new device of energy storage, which has much difference between ordinary capacitors and batteries. Supercapacitor have higher capacitance and energy density than regular capacitors. The supercapacitor also has a fast charging time, as well as a long life. To be used as a battery replacement please note the internal parameters of the battery to be replaced. In this paper conducted a simulation study to utilize supercapacitor as a replacement battery. The internal parameters of the battery and the supercapacitor are obtained based on the characteristics of charging and discharging current using a predefined equivalent circuit model. The battery to be replaced is a 12-volt lead-acid type, 6.5 Ah which is used on motorcycles with 6A charging and discharging currents. Super capacitor replacement capacitor is a capacity of 1600F, 2.7V which is connected in series as many as 6 pieces with 16.2 volt terminal voltage and charging current 12A. To obtain the same supercapacitor characteristic as the battery characteristic to be replaced, modification of its internal parameters is made. The results show that the super-capacitor can replace the battery function for 1000 seconds.

Neutral dynamics and ion energy transport in MST plasma

NASA Astrophysics Data System (ADS)

Xing, Zichuan; Nornberg, Mark; den Hartog, Daniel; Kumar, Santosh; Anderson, Jay

2015-11-01

Neutral dynamics can have a significant effect on ion energy transport through charge exchange collisions. Whereas previously charge exchange was considered a direct loss mechanism in MST plasmas, new analysis indicates that significant thermal charge exchange neutrals are reionized. Further, the temperatures of the neutral species in the core of the plasma are suspected to be much higher than room temperature, which has a large effect on ion energy losses due to charge exchange. The DEGAS2 Monte Carlo simulation code is applied to the MST reversed field pinch experiment to estimate the density and temperature profile of the neutral species. The result is then used to further examine the effect of the neutral species on ion energy transport in improved confinement plasmas. This enables the development of a model that accounts for collisional equilibration between species, classical convective and conductive energy transport, and energy loss due to charge exchange collisions. The goal is to quantify classical, stochastic, and anomalous ion heating and transport in RFP plasmas. Work supported by the US DOE. DEGAS2 is provided by PPPL and STRAHL is provided by Ralph Dux of the Max-Planck-Institut fur Plasmaphysik.

Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state.

PubMed

Sukhomlinov, Sergey V; Müser, Martin H

2015-12-14

In this work, we study how including charge transfer into force fields affects the predicted elastic and vibrational Γ-point properties of ionic crystals, in particular those of rock salt. In both analytical and numerical calculations, we find that charge transfer generally leads to a negative contribution to the Cauchy pressure, P(C) ≡ C12 - C66, where C12 and C66 are elements of the elastic tensor. This contribution increases in magnitude with pressure for different charge-transfer approaches in agreement with results obtained with density functional theory (DFT). However, details of the charge-transfer models determine the pressure dependence of the longitudinal optical-transverse optical splitting and that for partial charges. These last two quantities increase with density as long as the chemical hardness depends at most weakly on the environment while experiments and DFT find a decrease. In order to reflect the correct trends, the charge-transfer expansion has to be made around ions and the chemical (bond) hardness has to increase roughly exponentially with inverse density or bond lengths. Finally, the adjustable force-field parameters only turn out meaningful, when the expansion is made around ions.

Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state

NASA Astrophysics Data System (ADS)

Sukhomlinov, Sergey V.; Müser, Martin H.

2015-12-01

In this work, we study how including charge transfer into force fields affects the predicted elastic and vibrational Γ-point properties of ionic crystals, in particular those of rock salt. In both analytical and numerical calculations, we find that charge transfer generally leads to a negative contribution to the Cauchy pressure, PC ≡ C12 - C66, where C12 and C66 are elements of the elastic tensor. This contribution increases in magnitude with pressure for different charge-transfer approaches in agreement with results obtained with density functional theory (DFT). However, details of the charge-transfer models determine the pressure dependence of the longitudinal optical-transverse optical splitting and that for partial charges. These last two quantities increase with density as long as the chemical hardness depends at most weakly on the environment while experiments and DFT find a decrease. In order to reflect the correct trends, the charge-transfer expansion has to be made around ions and the chemical (bond) hardness has to increase roughly exponentially with inverse density or bond lengths. Finally, the adjustable force-field parameters only turn out meaningful, when the expansion is made around ions.

Nuclear charge radii: density functional theory meets Bayesian neural networks

NASA Astrophysics Data System (ADS)

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

2016-11-01

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

Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the density functional theory with Monte Carlo simulations

DOE PAGES

Henderson, Douglas; Silvestre-Alcantara, Whasington; Kaja, Monika; ...

2016-08-18

Here, the density functional theory is applied to a study of the structure and differential capacitance of a planar electric double layer formed by a valency asymmetric mixture of charged dimers and monomers. The dimer consists of two tangentially tethered hard spheres of equal diameters of which one is charged and the other is neutral, while the monomer is a charged hard sphere of the same size. The dimer electrolyte is next to a uniformly charged, smooth planar electrode. The electrode-particle singlet distributions, the mean electrostatic potential, and the differential capacitance for the model double layer are evaluated for amore » 2:1/1:2 valency electrolyte at a given concentration. Important consequences of asymmetry in charges and in ion shapes are (i) a finite, non-zero potential of zero charge, and (ii) asymmetric shaped 2:1 and 1:2 capacitance curves which are not mirror images of each other. Comparisons of the density functional results with the corresponding Monte Carlo simulations show the theoretical predictions to be in good agreement with the simulations overall except near zero surface charge.« less

Chiral charge and orbital order in 1T-TiSe2

NASA Astrophysics Data System (ADS)

van Wezel, Jasper

2012-02-01

Helical arrangements of spins are common among magnetic materials. The first material to harbor a corkscrew pattern of charge density on the other hand, was discovered only very recently [1,2]. The nature of the order parameter is of key relevance, since rotating a magnetic vector around any propagation vector trivially yields a helical pattern. In contrast, the purely scalar charge density cannot straightforwardly support a chiral state. Here we resolve this paradox by identifying the microscopic mechanism underlying the formation of the chiral charge density wave in 1T-TiSe2. It is shown that the emergence of chirality is accompanied by the simultaneous formation of orbital order [3] We show that this type of combined orbital and charge order may in fact be expected to be a generic property of a broad class of charge ordered materials and discuss the prerequisites for finding chiral charge order in other materials. [4pt] [1] J. Ishioka, Y. H. Liu, K. Shimatake, T. Kurosawa, K. Ichimura, Y. Toda, M. Oda and S. Tanda, Phys. Rev. Lett. 105, 176401 (2010). [2] J. van Wezel and P. B. Littlewood, Physics 3, 87 (2010). [3] J. van Wezel, arXiv:1106.1930v1 (2011).

Role of interface states on electron transport in a-Si:H/nc-Si:H multilayer structures

NASA Astrophysics Data System (ADS)

Yadav, Asha; Kumari, Juhi; Agarwal, Pratima

2018-05-01

In this paper we report, I-V characteristic of a-Si:H/nc-Si:H multilayer structures in lateral as well as transverse direction. In lateral geometry, where the interfaces are parallel to the direction of electronic transport, residual photo conductivity (persistent photoconductivity) is observed after the light was turned off. On the other hand, in transverse geometry, where interfaces are along the direction of electronic transport, the space charge limited currents are affected and higher density of states is obtained. The PPC was more in the structures where numbers of such interface were more. These results have been understood in terms of the charge carriers trapped at the interface, which influence the electronic transport.

Optimisation of stability and charge transferability of ferrocene-encapsulated carbon nanotubes

NASA Astrophysics Data System (ADS)

Prajongtat, Pongthep; Sriyab, Suwannee; Zentgraf, Thomas; Hannongbua, Supa

2018-01-01

Ferrocene-encapsulated carbon nanotubes (Fc@CNTs) became promising nanocomposite materials for a wide range of applications due to their superior catalytic, mechanical and electronic properties. To open up new windows of applications, the highly stable and charge transferable encapsulation complexes are required. In this work, we designed the new encapsulation complexes formed from ferrocene derivatives (FcR, where R = -CHO, -CH2OH, -CON3 and -PCl2) and single-walled carbon nanotubes (SWCNTs). The influence of diameter and chirality of the nanotubes on the stability, charge transferability and electronic properties of such complexes has been investigated using density functional theory. The calculations suggest that the encapsulation stability and charge transferability of the encapsulation complexes depend on the size and chirality of the nanotubes. FcR@SWCNTs are more stable than Fc@SWCNTs at the optimum tube diameter. The greatest charge transfer was observed for FcCH2OH@SWCNTs and Fc@SWCNTs since the Fe d levels of FcCH2OH and Fc are nearly equal and close to the Fermi energy level of the nanotubes. The obtained results pave the way to the design of new encapsulated ferrocene derivatives which can give rise to higher stability and charge transferability of the encapsulation complexes.

Charge effects on the hindered transport of macromolecules across the endothelial surface glycocalyx layer.

PubMed

Sugihara-Seki, Masako; Akinaga, Takeshi; O-Tani, Hideyuki

2012-01-01

A fluid mechanical and electrostatic model for the transport of solute molecules across the vascular endothelial surface glycocalyx layer (EGL) was developed to study the charge effect on the diffusive and convective transport of the solutes. The solute was assumed to be a spherical particle with a constant surface charge density, and the EGL was represented as an array of periodically arranged circular cylinders of like charge, with a constant surface charge density. By combining the fluid mechanical analyses for the flow around a solute suspended in an electrolyte solution and the electrostatic analyses for the free energy of the interaction between the solute and cylinders based on a mean field theory, we estimated the transport coefficients of the solute across the EGL. Both of diffusive and convective transports are reduced compared to those for an uncharged system, due to the stronger exclusion of the solute that results from the repulsive electrostatic interaction. The model prediction for the reflection coefficient for serum albumin agreed well with experimental observations if the charge density in the EGL is ranged from approximately -10 to -30 mEq/l.

Exactly solvable model of the two-dimensional electrical double layer.

PubMed

Samaj, L; Bajnok, Z

2005-12-01

We consider equilibrium statistical mechanics of a simplified model for the ideal conductor electrode in an interface contact with a classical semi-infinite electrolyte, modeled by the two-dimensional Coulomb gas of pointlike unit charges in the stability-against-collapse regime of reduced inverse temperatures 0< or = beta < 2. If there is a potential difference between the bulk interior of the electrolyte and the grounded electrode, the electrolyte region close to the electrode (known as the electrical double layer) carries some nonzero surface charge density. The model is mappable onto an integrable semi-infinite sine-Gordon theory with Dirichlet boundary conditions. The exact form-factor and boundary state information gained from the mapping provide asymptotic forms of the charge and number density profiles of electrolyte particles at large distances from the interface. The result for the asymptotic behavior of the induced electric potential, related to the charge density via the Poisson equation, confirms the validity of the concept of renormalized charge and the corresponding saturation hypothesis. It is documented on the nonperturbative result for the asymptotic density profile at a strictly nonzero beta that the Debye-Hückel beta-->0 limit is a delicate issue.

Recent charge-breeding developments with EBIS/T devices (invited).

PubMed

Schwarz, S; Lapierre, A

2016-02-01

Short breeding times, narrow charge state distributions, low background, high efficiency, and the flexible time structure of the ejected low-emittance ion pulses are among the most attractive features of electron beam ion source or trap (EBIS/T) based charge breeders. Significant progress has been made to further improve these properties: Several groups are working to increase current densities towards 10(3) or even 10(4) A/cm(2). These current densities will become necessary to deliver high charge states of heavy nuclei in a short time and/or provide sufficient space-charge capacity to handle high-current ion beams in next-generation rare-isotope beam (RIB) facilities. Efficient capture of continuous beams, attractive because of its potential of handling highest-current ion beams, has become possible with the development of high-density electron beams of >1 A. Requests for the time structure of the charge bred ion pulse range from ultra-short pulses to quasi-continuous beams. Progress is being made on both ends of this spectrum, by either dividing the extracted charge in many pulse-lets, adjusting the extraction potential for a near-uniform long pulse, or adding dedicated devices to spread the ion bunches delivered from the EBIS/T in time. Advances in EBIS/T charge state breeding are summarized, including recent results with NSCL's ReA EBIS/T charge breeder.

Recent charge-breeding developments with EBIS/T devices (invited)

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

Schwarz, S., E-mail: schwarz@nscl.msu.edu; Lapierre, A.

Short breeding times, narrow charge state distributions, low background, high efficiency, and the flexible time structure of the ejected low-emittance ion pulses are among the most attractive features of electron beam ion source or trap (EBIS/T) based charge breeders. Significant progress has been made to further improve these properties: Several groups are working to increase current densities towards 10{sup 3} or even 10{sup 4} A/cm{sup 2}. These current densities will become necessary to deliver high charge states of heavy nuclei in a short time and/or provide sufficient space-charge capacity to handle high-current ion beams in next-generation rare-isotope beam (RIB) facilities.more » Efficient capture of continuous beams, attractive because of its potential of handling highest-current ion beams, has become possible with the development of high-density electron beams of >1 A. Requests for the time structure of the charge bred ion pulse range from ultra-short pulses to quasi-continuous beams. Progress is being made on both ends of this spectrum, by either dividing the extracted charge in many pulse-lets, adjusting the extraction potential for a near-uniform long pulse, or adding dedicated devices to spread the ion bunches delivered from the EBIS/T in time. Advances in EBIS/T charge state breeding are summarized, including recent results with NSCL’s ReA EBIS/T charge breeder.« less

Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

NASA Astrophysics Data System (ADS)

Drici, Nedjoua

2018-03-01

The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

The impact of nano-coating on surface charge accumulation of epoxy resin insulator: characteristic and mechanism

NASA Astrophysics Data System (ADS)

Qi, Bo; Gao, Chunjia; Lv, Yuzhen; Li, Chengrong; Tu, Youping; Xiong, Jun

2018-06-01

The flashover phenomenon of the insulator is the main cause for insulating failure of GIS/GIL, and one of the most critical impacting factors is the accumulation of surface charge. The common methods to restrain the surface charge accumulation are reviewed in this paper. Through the reasonable comparison and analysis of these methods, nano-coatings for the insulator were selected as a way to restrain the surface charge accumulation. Based on this, six nano-coated epoxy resin samples with different concentrations of P25-TiO2 nanoparticles were produced. A high precision 3D surface charge measurement system was developed in this paper with a spatial resolution of 4.0 mm2 and a charge resolution of 0.01 µC (m2 · mV)‑1. The experimental results for the epoxy resin sample showed that with the concentration of nanoparticles of the coating material increasing, the surface charge density tended to first decrease and then increase. In the sample coated with 0.5% concentration of nanoparticles, the suppression effect is the optimum, leading to a 63.8% reduction of charge density under DC voltage. The application test for actual nano-coated GIS/GIL basin insulator indicated that the maximum suppression degree for the charge density under DC voltage could reach 48.3%, while it could reach 22.2% for switching impulse voltage and 12.5% for AC context. The control mechanism of nano-coatings on charge accumulation was proposed based on the analysis for surface morphology features and traps characteristics; the shallow traps dominate in the migration of charges while the deep traps operate on the charge accumulation. With the concentration of nanoparticles in nano-coating material mounting up, the density of shallow traps continuously increases, while for deep traps, it first decreases and then increases. For the sample with 0.5% concentration of nanoparticles coated, the competition between shallow traps and deep traps comes to the most balanced state, producing the most significant suppression impact on surface charge accumulation.

Adenine-functionalized Spongy Graphene for Green and High-Performance Supercapacitors

PubMed Central

El-Gendy, Dalia M.; Ghany, Nabil A. Abdel; El Sherbini, E. E. Foad; Allam, Nageh K.

2017-01-01

A simple method is demonstrated to prepare spongy adenine-functionalized graphene (SFG) as interconnected, porous 3-dimensional (3D) network crinkly sheets. Such 3D network structure provides better contact at the electrode/electrolyte interface and facilitates the charge transfer kinetics. The fabricated SFG was characterized by X-ray diffraction (XRD), FTIR, scanning electron microscopy (FESEM), Raman spectroscopy, thermogravimetric analysis (TGA), UV−vis absorption spectroscopy, and transmission electron microscopy (TEM). The synthesized materials have been evaluated as supercapacitor materials in 0.5 M H2SO4 using cyclic voltammetry (CV) at different potential scan rates, and galvanostatic charge/discharge tests at different current densities. The SFG electrodes showed a maximum specific capacitance of 333 F/g at scan rate of 1 mV/s and exhibited excellent cycling retention of 102% after 1000 cycles at 200 mV/s. The energy density was 64.42 Wh/kg with a power density of 599.8 W/kg at 1.0 A/g. Those figures of merit are much higher than those reported for graphene-based materials tested under similar conditions. The observed high performance can be related to the synergistic effects of the spongy structure and the adenine functionalization. PMID:28216668

Three-dimensionally scaffolded Co3O4 nanosheet anodes with high rate performance

NASA Astrophysics Data System (ADS)

Liu, Jinyun; Kelly, Sean J.; Epstein, Eric S.; Pan, Zeng; Huang, Xingjiu; Liu, Jinhuai; Braun, Paul V.

2015-12-01

Advances in secondary batteries are required for realization of many technologies. In particular, there remains a need for stable higher energy batteries. Here we suggest a new anode concept consisting of an ultrathin Co3O4 nanosheet-coated Ni inverse opal which provides high charge-discharge rate performance using a material system with potential for high energy densities. Via a hydrothermal process, about 4 nm thick Co3O4 nanosheets were grown throughout a three-dimensional Ni scaffold. This architecture provides efficient pathways for both lithium and electron transfer, enabling high charge-discharge rate performance. The scaffold also accommodates volume changes during cycling, which serves to reduce capacity fade. Because the scaffold has a low electrical resistance, and is three-dimensionally porous, it enables most of the electrochemically active nanomaterials to take part in lithiation-delithiation reactions, resulting in a near-theoretical capacity. On a Co3O4 basis, the Ni@Co3O4 electrode possesses a capacity of about 726 mAh g-1 at a current density of 500 mA g-1 after 50 cycles, which is about twice the theoretical capacity of graphite. The capacity is 487 mAh g-1, even at a current density of 1786 mA g-1.

A symmetric supercapacitor/biofuel cell hybrid device based on enzyme-modified nanoporous gold: An autonomous pulse generator.

PubMed

Xiao, Xinxin; Conghaile, Peter Ó; Leech, Dónal; Ludwig, Roland; Magner, Edmond

2017-04-15

The integration of supercapacitors with enzymatic biofuel cells (BFCs) can be used to prepare hybrid devices in order to harvest significantly higher power output. In this study, a supercapacitor/biofuel cell hybrid device was prepared by the immobilisation of redox enzymes with electrodeposited poly(3,4-ethylenedioxythiophene) (PEDOT) and the redox polymer [Os(2,2'-bipyridine) 2 (polyvinylimidazole) 10 Cl] +/2+ (Os(bpy) 2 PVI) on dealloyed nanoporous gold. The thickness of the deposition layer can be easily controlled by tuning the deposition conditions. Once charged by the internal BFC, the device can be discharged as a supercapacitor at a current density of 2mAcm -2 providing a maximum power density of 608.8μWcm -2 , an increase of a factor of 468 when compared to the power output from the BFC itself. The hybrid device exhibited good operational stability for 50 charge/discharge cycles and ca. 7h at a discharge current density of 0.2mAcm -2 . The device could be used as a pulse generator, mimicking a cardiac pacemaker delivering pulses of 10μA for 0.5ms at a frequency of 0.2Hz. Copyright © 2016 Elsevier B.V. All rights reserved.

Electrical characterization of amorphous Al2O3 dielectric films on n-type 4H-SiC

NASA Astrophysics Data System (ADS)

Khosa, R. Y.; Thorsteinsson, E. B.; Winters, M.; Rorsman, N.; Karhu, R.; Hassan, J.; Sveinbjörnsson, E. Ö.

2018-02-01

We report on the electrical properties of Al2O3 films grown on 4H-SiC by successive thermal oxidation of thin Al layers at low temperatures (200°C - 300°C). MOS capacitors made using these films contain lower density of interface traps, are more immune to electron injection and exhibit higher breakdown field (5MV/cm) than Al2O3 films grown by atomic layer deposition (ALD) or rapid thermal processing (RTP). Furthermore, the interface state density is significantly lower than in MOS capacitors with nitrided thermal silicon dioxide, grown in N2O, serving as the gate dielectric. Deposition of an additional SiO2 film on the top of the Al2O3 layer increases the breakdown voltage of the MOS capacitors while maintaining low density of interface traps. We examine the origin of negative charges frequently encountered in Al2O3 films grown on SiC and find that these charges consist of trapped electrons which can be released from the Al2O3 layer by depletion bias stress and ultraviolet light exposure. This electron trapping needs to be reduced if Al2O3 is to be used as a gate dielectric in SiC MOS technology.

Facile Synthesis of Three-Dimensional Heteroatom-Doped and Hierarchical Egg-Box-Like Carbons Derived from Moringa oleifera Branches for High-Performance Supercapacitors.

PubMed

Cai, Yijin; Luo, Ying; Xiao, Yong; Zhao, Xiao; Liang, Yeru; Hu, Hang; Dong, Hanwu; Sun, Luyi; Liu, Yingliang; Zheng, Mingtao

2016-12-07

In this paper, we demonstrate that Moringa oleifera branches, a renewable biomass waste with abundant protein content, can be employed as novel precursor to synthesize three-dimensional heteroatom-doped and hierarchical egg-box-like carbons (HEBLCs) by a facile room-temperature pretreatment and direct pyrolysis process. The as-prepared HEBLCs possess unique egg-box-like frameworks, high surface area, and interconnected porosity as well as the doping of heteroatoms (oxygen and nitrogen), endowing its excellent electrochemical performances (superior capacity, high rate capability, and outstanding cycling stability). Therefore, the resultant HEBLC manifests a maximum specific capacitance of 355 F g -1 at current density of 0.5 A g -1 and remarkable rate performance. Moreover, 95% of capacitance retention of HEBLCs can be also achieved after 20 000 charge-discharge cycles at an extremely high current density (20 A g -1 ), indicating a prominent cycling stability. Furthermore, the as-assembled HEBLC//HEBLC symmetric supercapacitor displays a superior energy density of 20 Wh kg -1 in aqueous electrolyte and remarkable capacitance retention (95.6%) after 10 000 charge-discharge cycles. This work provides an environmentally friendly and reliable method to produce higher-valued carbon nanomaterials from renewable biomass wastes for energy storage applications.

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

NASA Astrophysics Data System (ADS)

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

2016-01-01

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

Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature interlayer cation, and charge location effects

DOE PAGES

Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Jove-Colon, Carlos F.; ...

2015-08-27

In this study, the swelling properties of smectite clay minerals are relevant to many engineering applications including environmental remediation, repository design for nuclear waste disposal, borehole stability in drilling operations, and additives for numerous industrial processes and commercial products. We used molecular dynamics and grand canonical Monte Carlo simulations to study the effects of layer charge location, interlayer cation, and temperature on intracrystalline swelling of montmorillonite and beidellite clay minerals. For a beidellite model with layer charge exclusively in the tetrahedral sheet, strong ion–surface interactions shift the onset of the two-layer hydrate to higher water contents. In contrast, for amore » montmorillonite model with layer charge exclusively in the octahedral sheet, weaker ion–surface interactions result in the formation of fully hydrated ions (two-layer hydrate) at much lower water contents. Clay hydration enthalpies and interlayer atomic density profiles are consistent with the swelling results. Water adsorption isotherms from grand canonical Monte Carlo simulations are used to relate interlayer hydration states to relative humidity, in good agreement with experimental findings.« less

Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries

DOE PAGES

Zhou, Yong-Ning; Ma, Jun; Hu, Enyuan; ...

2014-11-18

Through a systematic study of lithium molybdenum trioxide (Li 2MoO 3), a new ‘unit cell breathing’ mechanism is introduced based on both crystal and electronic structural changes of transition metal oxide cathode materials during charge–discharge: For widely used LiMO 2 (M = Co, Ni, Mn), lattice parameters, a and b, contracts during charge. However, for Li 2MoO 3, such changes are in opposite directions. Metal–metal bonding is used to explain such ‘abnormal’ behaviour and a generalized hypothesis is developed. The expansion of M–M bond becomes the controlling factor for a(b) evolution during charge, in contrast to the shrinking M–O asmore » controlling factor in ‘normal’ materials. The cation mixing caused by migration of Mo ions at higher oxidation state provides the benefits of reducing the c expansion range in early stage of charging and suppressing the structure collapse at high voltage charge. These results open a new strategy for designing and engineering layered cathode materials for high energy density lithium-ion batteries.« less

Visualization of electronic density

DOE PAGES

Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

2015-04-22

An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

Current flow and pair creation at low altitude in rotation-powered pulsars' force-free magnetospheres: space charge limited flow

NASA Astrophysics Data System (ADS)

Timokhin, A. N.; Arons, J.

2013-02-01

We report the results of an investigation of particle acceleration and electron-positron plasma generation at low altitude in the polar magnetic flux tubes of rotation-powered pulsars, when the stellar surface is free to emit whatever charges and currents are demanded by the force-free magnetosphere. We apply a new 1D hybrid plasma simulation code to the dynamical problem, using Particle-in-Cell methods for the dynamics of the charged particles, including a determination of the collective electrostatic fluctuations in the plasma, combined with a Monte Carlo treatment of the high-energy gamma-rays that mediate the formation of the electron-positron pairs. We assume the electric current flowing through the pair creation zone is fixed by the much higher inductance magnetosphere, and adopt the results of force-free magnetosphere models to provide the currents which must be carried by the accelerator. The models are spatially one dimensional, and designed to explore the physics, although of practical relevance to young, high-voltage pulsars. We observe novel behaviour (a) When the current density j is less than the Goldreich-Julian value (0 < j/jGJ < 1), space charge limited acceleration of the current carrying beam is mild, with the full Goldreich-Julian charge density comprising the charge densities of the beam and a cloud of electrically trapped particles with the same sign of charge as the beam. The voltage drops are of the order of mc2/e, and pair creation is absent. (b) When the current density exceeds the Goldreich-Julian value (j/jGJ > 1), the system develops high voltage drops (TV or greater), causing emission of curvature gamma-rays and intense bursts of pair creation. The bursts exhibit limit cycle behaviour, with characteristic time-scales somewhat longer than the relativistic fly-by time over distances comparable to the polar cap diameter (microseconds). (c) In return current regions, where j/jGJ < 0, the system develops similar bursts of pair creation. These discharges are similar to those encountered in previous calculations by Timokhin of pair creation when the surface has a high work function and cannot freely emit charge. In cases (b) and (c), the intermittently generated pairs allow the system to simultaneously carry the magnetospherically prescribed currents and adjust the charge density and average electric field to force-free conditions. We also elucidate the conditions for pair creating beam flow to be steady (stationary with small fluctuations in the rotating frame), finding that such steady flows can occupy only a small fraction of the current density parameter space exhibited by the force-free magnetospheric model. The generic polar flow dynamics and pair creation are strongly time dependent. The model has an essential difference from almost all previous quantitative studies, in that we sought the accelerating voltage (with pair creation, when the voltage drops are sufficiently large; without, when they are small) as a function of the applied current. The 1D results described here characterize the dependence of acceleration and pair creation on the magnitude and sign of current. The dependence on the spatial distribution of the current is a multi-dimensional problem, possibly exhibiting more chaotic behaviour. We briefly outline possible relations of the electric field fluctuations observed in the polar flows (both with and without pair creation discharges) to direct emission of radio waves, as well as revive the possible relation of the observed limit cycle behaviour to microstructure in the radio emission. Actually modelling these effects requires the multi-dimensional treatment, to be reported in a later paper.

Theoretical models for electron conduction in polymer systems—I. Macroscopic calculations of d.c. transient conductivity after pulse irradiation

NASA Astrophysics Data System (ADS)

Bartczak, Witold M.; Kroh, Jerzy

The simulation of the transient d.c. conductivity in a quasi one-dimensional system of charges produced by a pulse of ionizing radiation in a solid sample has been performed. The simulation is based on the macroscopic conductivity equations and can provide physical insight into d.c. conductivity measurements, particularly for the case of transient currents in samples with internal space charge. We consider the system of mobile (negative) and immobile (positive) charges produced by a pulse of ionizing radiation in the sample under a fixed external voltage V0. The presence of space charge results in an electric field which is a function of both the spatial and the time variable: E( z, t). Given the space charge density, the electric field can be calculated from the Poisson equation. However, for an arbitrary space charge distribution, the corresponding equations can only be solved numerically. The two non-trivial cases for which approximate analytical solutions can be provided are: (i) The density of the current carriers n( z, t) is negligible in comparison with the density of immobile space charge N( z). A general analytical solution has been found for this case using Green's functions. The solutions for two cases, viz. the homogeneous distribution of space charge N( z) = N, and the non-homogeneous exponential distribution N( z) = A exp(- Bz), have been separately discussed. (ii) The space charge created in the pulse without any space charge present prior to the irradiation.

Adhesion signals of phospholipid vesicles at an electrified interface.

PubMed

DeNardis, Nadica Ivošević; Žutić, Vera; Svetličić, Vesna; Frkanec, Ruža

2012-09-01

General adhesion behavior of phospholipid vesicles was examined in a wide range of potentials at the mercury electrode by recording time-resolved adhesion signals. It was demonstrated that adhesion-based detection is sensitive to polar headgroups in phospholipid vesicles. We identified a narrow potential window around the point of zero charge of the electrode where the interaction of polar headgroups of phosphatidylcholine vesicles with the substrate is manifested in the form of bidirectional signals. The bidirectional signal is composed of the charge flow due to the nonspecific interaction of vesicle adhesion and spreading and of the charge flow due to a specific interaction of the negatively charged electrode and the most exposed positively charged choline headgroups. These signals are expected to appear only when the electrode surface charge density is less than the surface charge density of the choline groups at the contact interface. In comparison, for the negatively charged phosphatidylserine vesicles, we identified the potential window at the mercury electrode where charge compensation takes place, and bidirectional signals were not detected.

Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

PubMed

Komsa, Darya N; Staroverov, Viktor N

2016-11-08

Standard density-functional approximations often incorrectly predict that heteronuclear diatomic molecules dissociate into fractionally charged atoms. We demonstrate that these spurious charges can be eliminated by adapting the shape-correction method for Kohn-Sham potentials that was originally introduced to improve Rydberg excitation energies [ Phys. Rev. Lett. 2012 , 108 , 253005 ]. Specifically, we show that if a suitably determined fraction of electron charge is added to or removed from a frontier Kohn-Sham orbital level, the approximate Kohn-Sham potential of a stretched molecule self-corrects by developing a semblance of step structure; if this potential is used to obtain the electron density of the neutral molecule, charge delocalization is blocked and spurious fractional charges disappear beyond a certain internuclear distance.

Adhesion of osteoblasts to a nanorough titanium implant surface

PubMed Central

Gongadze, Ekaterina; Kabaso, Doron; Bauer, Sebastian; Slivnik, Tomaž; Schmuki, Patrik; van Rienen, Ursula; Iglič, Aleš

2011-01-01

This work considers the adhesion of cells to a nanorough titanium implant surface with sharp edges. The basic assumption was that the attraction between the negatively charged titanium surface and a negatively charged osteoblast is mediated by charged proteins with a distinctive quadrupolar internal charge distribution. Similarly, cation-mediated attraction between fibronectin molecules and the titanium surface is expected to be more efficient for a high surface charge density, resulting in facilitated integrin mediated osteoblast adhesion. We suggest that osteoblasts are most strongly bound along the sharp convex edges or spikes of nanorough titanium surfaces where the magnitude of the negative surface charge density is the highest. It is therefore plausible that nanorough regions of titanium surfaces with sharp edges and spikes promote the adhesion of osteoblasts. PMID:21931478

Electric field mill network products to improve detection of the lightning hazard

NASA Technical Reports Server (NTRS)

Maier, Launa M.

1987-01-01

An electric field mill network has been used at Kennedy Space Center for over 10 years as part of the thunderstorm detection system. Several algorithms are currently available to improve the informational output of the electric field mill data. The charge distributions of roughly 50 percent of all lightning can be modeled as if they reduced the charged cloud by a point charge or a point dipole. Using these models, the spatial differences in the lightning induced electric field changes, and a least squares algorithm to obtain an optimum solution, the three-dimensional locations of the lightning charge centers can be located. During the lifetime of a thunderstorm, dynamically induced charging, modeled as a current source, can be located spatially with measurements of Maxwell current density. The electric field mills can be used to calculate the Maxwell current density at times when it is equal to the displacement current density. These improvements will produce more accurate assessments of the potential electrical activity, identify active cells, and forecast thunderstorm termination.

Quantitative nanoscale electrostatics of viruses.

PubMed

Hernando-Pérez, M; Cartagena-Rivera, A X; Lošdorfer Božič, A; Carrillo, P J P; San Martín, C; Mateu, M G; Raman, A; Podgornik, R; de Pablo, P J

2015-11-07

Electrostatics is one of the fundamental driving forces of the interaction between biomolecules in solution. In particular, the recognition events between viruses and host cells are dominated by both specific and non-specific interactions and the electric charge of viral particles determines the electrostatic force component of the latter. Here we probe the charge of individual viruses in liquid milieu by measuring the electrostatic force between a viral particle and the Atomic Force Microscope tip. The force spectroscopy data of co-adsorbed ϕ29 bacteriophage proheads and mature virions, adenovirus and minute virus of mice capsids is utilized for obtaining the corresponding density of charge for each virus. The systematic differences of the density of charge between the viral particles are consistent with the theoretical predictions obtained from X-ray structural data. Our results show that the density of charge is a distinguishing characteristic of each virus, depending crucially on the nature of the viral capsid and the presence/absence of the genetic material.

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

PubMed

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

2006-08-24

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

Effects of Different Manufacturing Processes on TEMPO-Oxidized Carboxylated Cellulose Nanofiber Performance as Binder for Flexible Lithium-Ion Batteries.

PubMed

Lu, Huiran; Guccini, Valentina; Kim, Hyeyun; Salazar-Alvarez, German; Lindbergh, Göran; Cornell, Ann

2017-11-01

Carboxylated cellulose nanofibers (CNF) prepared using the TEMPO-route are good binders of electrode components in flexible lithium-ion batteries (LIB). However, the different parameters employed for the defibrillation of CNF such as charge density and degree of homogenization affect its properties when used as binder. This work presents a systematic study of CNF prepared with different surface charge densities and varying degrees of homogenization and their performance as binder for flexible LiFePO 4 electrodes. The results show that the CNF with high charge density had shorter fiber lengths compared with those of CNF with low charge density, as observed with atomic force microscopy. Also, CNF processed with a large number of passes in the homogenizer showed a better fiber dispersibility, as observed from rheological measurements. The electrodes fabricated with highly charged CNF exhibited the best mechanical and electrochemical properties. The CNF at the highest charge density (1550 μmol g -1 ) and lowest degree of homogenization (3 + 3 passes in the homogenizer) achieved the overall best performance, including a high Young's modulus of approximately 311 MPa and a good rate capability with a stable specific capacity of 116 mAh g -1 even up to 1 C. This work allows a better understanding of the influence of the processing parameters of CNF on their performance as binder for flexible electrodes. The results also contribute to the understanding of the optimal processing parameters of CNF to fabricate other materials, e.g., membranes or separators.

Modeling the Electric Potential and Surface Charge Density near Charged Thunderclouds

ERIC Educational Resources Information Center

Neel, Matthew Stephen

2018-01-01

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

Antibacterial Activity of Geminized Amphiphilic Cationic Homopolymers.

PubMed

Wang, Hui; Shi, Xuefeng; Yu, Danfeng; Zhang, Jian; Yang, Guang; Cui, Yingxian; Sun, Keji; Wang, Jinben; Yan, Haike

2015-12-22

The current study is aimed at investigating the effect of cationic charge density and hydrophobicity on the antibacterial and hemolytic activities. Two kinds of cationic surfmers, containing single or double hydrophobic tails (octyl chains or benzyl groups), and the corresponding homopolymers were synthesized. The antimicrobial activity of these candidate antibacterials was studied by microbial growth inhibition assays against Escherichia coli, and hemolysis activity was carried out using human red blood cells. It was interestingly found that the homopolymers were much more effective in antibacterial property than their corresponding monomers. Furthermore, the geminized homopolymers had significantly higher antibacterial activity than that of their counterparts but with single amphiphilic side chains in each repeated unit. Geminized homopolymers, with high positive charge density and moderate hydrophobicity (such as benzyl groups), combine both advantages of efficient antibacterial property and prominently high selectivity. To further explain the antibacterial performance of the novel polymer series, the molecular interaction mechanism is proposed according to experimental data which shows that these specimens are likely to kill microbes by disrupting bacterial membranes, leading them unlikely to induce resistance.

Gluon shadowing and hadron production in heavy-ion collisions at LHC

NASA Astrophysics Data System (ADS)

Deng, Wei-Tian; Wang, Xin-Nian; Xu, Rong

2011-06-01

The recently published first measurement of charged hadron multiplicity density at mid-rapidity dNch / dη = 1584 ± 4 (stat.) ± 76 (sys.) in central Pb + Pb collisions at √{ s} = 2.76 TeV by the ALICE experiment at LHC is in good agreement with the HIJING2.0 prediction within the experimental errors and theoretical uncertainties. The new data point is used to carry out a combined fit together with the RHIC data to reduce the uncertainty in the gluon shadowing parameter sg which controls the overall magnitude of gluon shadowing at small fractional momentum x in HIJING2.0 model. Predictions on the centrality dependence of charged hadron multiplicity density at mid-rapidity with reduced uncertainties are given for Pb + Pb collisions at √{ s} = 2.76 and 5.5 TeV. The centrality dependence is surprisingly independent of the colliding energy similar to that in Au + Au collisions at RHIC for most of centralities starting at Npart = 50 (100) at √{ s} = 2.76 (7) TeV. However, it becomes stronger in peripheral collisions at higher colliding energies.

The Pulse Response of Electrets to Energetic Ions

DTIC Science & Technology

1988-09-01

reduction in the low temperature peak for the aged sample. This change is accompanied by a significant increase in the high temperature peak. Ion...density in electron-beam charged FEP does not change under normal conditions while the hole density falls rapidly with aging . Because hole traps are...power, S, and the aver- age energy required to produce a charge carrier pair, W, are constant. By Equation 4-1, the charge, Q, produced by an emission

Excitation of Kelvin Helmholtz instability by an ion beam in a plasma with negatively charged dust grains

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

Rani, Kavita; Sharma, Suresh C.

2015-02-15

An ion beam propagating through a magnetized dusty plasma drives Kelvin Helmholtz Instability (KHI) via Cerenkov interaction. The frequency of the unstable wave increases with the relative density of negatively charged dust grains. It is observed that the beam has stabilizing effect on the growth rate of KHI for low shear parameter, but for high shear parameter, the instability is destabilized with relative density of negatively charged dust grains.

Electron correlation by polarization of interacting densities

NASA Astrophysics Data System (ADS)

Whitten, Jerry L.

2017-02-01

Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize dynamically, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus r12-1. A method of avoiding redundancy is described. Applications to atoms, negative ions, and molecules representing different types of bonding and spin states are discussed.

Step-by-Step Heating of Dye Solution for Efficient Solar Energy Harvesting in Dye-Sensitized Solar Cells

NASA Astrophysics Data System (ADS)

Shah, Syed Afaq Ali; Sayyad, Muhammad Hassan; Abdulkarim, Salem; Qiao, Qiquan

2018-05-01

A step-by-step heat treatment was applied to ruthenium-based N719 dye solution for its potential application in dye-sensitized solar cells (DSSCs). The effects were analyzed and compared with standard untreated devices. A significant increase in short circuit current density was observed by employing a step-by-step heating method for dye solution in DSSCs. This increase of J sc is attributed to the enhancement in dye adsorption by the surface of the semiconductor and the higher number of charge carriers generated. DSSCs fabricated by a heated dye solution have achieved an overall power conversion efficiency of 8.41% which is significantly higher than the efficiency of 7.31% achieved with DSSCs fabricated without heated dye. Electrochemical impedance spectroscopy and capacitance voltage studies were performed to understand the better performance of the device fabricated with heated dye. Furthermore, transient photocurrent and transient photovoltage measurements were also performed to gain an insight into interfacial charge carrier recombinations.

Comparing Charge Transport in Oligonucleotides: RNA:DNA Hybrids and DNA Duplexes.

PubMed

Li, Yuanhui; Artés, Juan M; Qi, Jianqing; Morelan, Ian A; Feldstein, Paul; Anantram, M P; Hihath, Joshua

2016-05-19

Understanding the electronic properties of oligonucleotide systems is important for applications in nanotechnology, biology, and sensing systems. Here the charge-transport properties of guanine-rich RNA:DNA hybrids are compared to double-stranded DNA (dsDNA) duplexes with identical sequences. The conductance of the RNA:DNA hybrids is ∼10 times higher than the equivalent dsDNA, and conformational differences are determined to be the primary reason for this difference. The conductance of the RNA:DNA hybrids is also found to decrease more rapidly than dsDNA when the length is increased. Ab initio electronic structure and Green's function-based density of states calculations demonstrate that these differences arise because the energy levels are more spatially distributed in the RNA:DNA hybrid but that the number of accessible hopping sites is smaller. These combination results indicate that a simple hopping model that treats each individual guanine as a hopping site is insufficient to explain both a higher conductance and β value for RNA:DNA hybrids, and larger delocalization lengths must be considered.

Scalable Self-Propagating High-Temperature Synthesis of Graphene for Supercapacitors with Superior Power Density and Cyclic Stability.

PubMed

Li, Chen; Zhang, Xiong; Wang, Kai; Sun, Xianzhong; Liu, Guanghua; Li, Jiangtao; Tian, Huanfang; Li, Jianqi; Ma, Yanwei

2017-02-01

An ultrafast self-propagating high-temperature synthesis technique offers scalable routes for the fabrication of mesoporous graphene directly from CO 2 . Due to the excellent electrical conductivity and high ion-accessible surface area, supercapacitor electrodes based on the obtained graphene exhibit superior energy and power performance. The capacitance retention is higher than 90% after one million charge/discharge cycles. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

ADDING REALISM TO NUCLEAR MATERIAL DISSOLVING ANALYSIS

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

Williamson, B.

2011-08-15

Two new criticality modeling approaches have greatly increased the efficiency of dissolver operations in H-Canyon. The first new approach takes credit for the linear, physical distribution of the mass throughout the entire length of the fuel assembly. This distribution of mass is referred to as the linear density. Crediting the linear density of the fuel bundles results in using lower fissile concentrations, which allows higher masses to be charged to the dissolver. Also, this approach takes credit for the fact that only part of the fissile mass is wetted at a time. There are multiple assemblies stacked on top ofmore » each other in a bundle. On average, only 50-75% of the mass (the bottom two or three assemblies) is wetted at a time. This means that only 50-75% (depending on operating level) of the mass is moderated and is contributing to the reactivity of the system. The second new approach takes credit for the progression of the dissolving process. Previously, dissolving analysis looked at a snapshot in time where the same fissile material existed both in the wells and in the bulk solution at the same time. The second new approach models multiple consecutive phases that simulate the fissile material moving from a high concentration in the wells to a low concentration in the bulk solution. This approach is more realistic and allows higher fissile masses to be charged to the dissolver.« less

Fast and stable redox reactions of MnO2/CNT hybrid electrodes for dynamically stretchable pseudocapacitors

NASA Astrophysics Data System (ADS)

Gu, Taoli; Wei, Bingqing

2015-07-01

Pseudocapacitors, which are energy storage devices that take advantage of redox reactions to store electricity, have a different charge storage mechanism compared to lithium-ion batteries (LIBs) and electric double-layer capacitors (EDLCs), and they could realize further gains if they were used as stretchable power sources. The realization of dynamically stretchable pseudocapacitors and understanding of the underlying fundamentals of their mechanical-electrochemical relationship have become indispensable. We report herein the electrochemical performance of dynamically stretchable pseudocapacitors using buckled MnO2/CNT hybrid electrodes. The extremely small relaxation time constant of less than 0.15 s indicates a fast redox reaction at the MnO2/CNT hybrid electrodes, securing a stable electrochemical performance for the dynamically stretchable pseudocapacitors. This finding and the fundamental understanding gained from the pseudo-capacitive behavior coupled with mechanical deformation under a dynamic stretching mode would provide guidance to further improve their overall performance including a higher power density than LIBs, a higher energy density than EDLCs, and a long-life cycling stability. Most importantly, these results will potentially accelerate the applications of stretchable pseudocapacitors for flexible and biomedical electronics.Pseudocapacitors, which are energy storage devices that take advantage of redox reactions to store electricity, have a different charge storage mechanism compared to lithium-ion batteries (LIBs) and electric double-layer capacitors (EDLCs), and they could realize further gains if they were used as stretchable power sources. The realization of dynamically stretchable pseudocapacitors and understanding of the underlying fundamentals of their mechanical-electrochemical relationship have become indispensable. We report herein the electrochemical performance of dynamically stretchable pseudocapacitors using buckled MnO2/CNT hybrid electrodes. The extremely small relaxation time constant of less than 0.15 s indicates a fast redox reaction at the MnO2/CNT hybrid electrodes, securing a stable electrochemical performance for the dynamically stretchable pseudocapacitors. This finding and the fundamental understanding gained from the pseudo-capacitive behavior coupled with mechanical deformation under a dynamic stretching mode would provide guidance to further improve their overall performance including a higher power density than LIBs, a higher energy density than EDLCs, and a long-life cycling stability. Most importantly, these results will potentially accelerate the applications of stretchable pseudocapacitors for flexible and biomedical electronics. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr02310f

Safety parameter considerations of anodal transcranial Direct Current Stimulation in rats.

PubMed

Jackson, Mark P; Truong, Dennis; Brownlow, Milene L; Wagner, Jessica A; McKinley, R Andy; Bikson, Marom; Jankord, Ryan

2017-08-01

A commonly referenced transcranial Direct Current Stimulation (tDCS) safety threshold derives from tDCS lesion studies in the rat and relies on electrode current density (and related electrode charge density) to support clinical guidelines. Concerns about the role of polarity (e.g. anodal tDCS), sub-lesion threshold injury (e.g. neuroinflammatory processes), and role of electrode montage across rodent and human studies support further investigation into animal models of tDCS safety. Thirty-two anesthetized rats received anodal tDCS between 0 and 5mA for 60min through one of three epicranial electrode montages. Tissue damage was evaluated using hemotoxylin and eosin (H&E) staining, Iba-1 immunohistochemistry, and computational brain current density modeling. Brain lesion occurred after anodal tDCS at and above 0.5mA using a 25.0mm 2 electrode (electrode current density: 20.0A/m 2 ). Lesion initially occurred using smaller 10.6mm 2 or 5.3mm 2 electrodes at 0.25mA (23.5A/m 2 ) and 0.5mA (94.2A/m 2 ), respectively. Histological damage was correlated with computational brain current density predictions. Changes in microglial phenotype occurred in higher stimulation groups. Lesions were observed using anodal tDCS at an electrode current density of 20.0A/m 2 , which is below the previously reported safety threshold of 142.9A/m 2 using cathodal tDCS. The lesion area is not simply predicted by electrode current density (and so not by charge density as duration was fixed); rather computational modeling suggests average brain current density as a better predictor for anodal tDCS. Nonetheless, under the assumption that rodent epicranial stimulation is a hypersensitive model, an electrode current density of 20.0A/m 2 represents a conservative threshold for clinical tDCS, which typically uses an electrode current density of 2A/m 2 when electrodes are placed on the skin (resulting in a lower brain current density). Copyright © 2017 Elsevier Inc. All rights reserved.

Influence of polymer charge on the shear yield stress of silica aggregated with adsorbed cationic polymers.

PubMed

Zhou, Ying; Yu, Hai; Wanless, Erica J; Jameson, Graeme J; Franks, George V

2009-08-15

Flocs were produced by adding three cationic polymers (10% charge density, 3.0x10(5) g/mol molecular weight; 40% charge density, 1.1x10(5) g/mol molecular weight; and 100% charge density, 1.2x10(5) g/mol molecular weight) to 90 nm diameter silica particles. The shear yield stresses of the consolidated sediment beds from settled and centrifuged flocs were determined via the vane technique. The polymer charge density plays an important role in influencing the shear yield stresses of sediment beds. The shear yield stresses of sediment beds from flocs induced by the 10% charged polymer were observed to increase with an increase in polymer dose, initial solid concentration and background electrolyte concentration at all volume fractions. In comparison, polymer dose has a marginal effect on the shear yield stresses of sediment beds from flocs induced by the 40% and 100% charged polymers. The shear yield stresses of sediments from flocs induced by the 40% charged polymer are independent of salt concentration whereas the addition of salt decreases the shear yield stresses of sediments from flocs induced by the 100% charged polymer. When flocculated at the optimum dose for each polymer (12 mg/g silica for the 10% charged polymer at 0.03 M NaCl, 12 mg/g for 40% and 2 mg/g for 100%), shear yield stress increases as polymer charge increases. The effects observed are related to the flocculation mechanism (bridging, patch attraction or charge neutralisation) and the magnitude of the adhesive force. Comparison of shear and compressive yield stresses show that the network is only slightly weaker in shear than in compression. This is different than many other systems (mainly salt and pH coagulation) which have shear yield stress much less than compressive yield stress. The existing models relating the power law exponent of the volume fraction dependence of the shear yield stress to the network fractal structure are not satisfactory to predict all the experimental behaviour.

Helical patterns of magnetization and magnetic charge density in iron whiskers

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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.

Geometry effect on electrokinetic flow and ionic conductance in pH-regulated nanochannels

NASA Astrophysics Data System (ADS)

Sadeghi, Morteza; Saidi, Mohammad Hassan; Moosavi, Ali; Sadeghi, Arman

2017-12-01

Semi-analytical solutions are obtained for the electrical potential, electroosmotic velocity, ionic conductance, and surface physicochemical properties associated with long pH-regulated nanochannels of arbitrary but constant cross-sectional area. The effects of electric double layer overlap, multiple ionic species, and surface association/dissociation reactions are all taken into account, assuming low surface potentials. The method of analysis includes series solutions which the pertinent coefficients are obtained by applying the wall boundary conditions using either of the least-squares or point matching techniques. Although the procedure is general enough to be applied to almost any arbitrary cross section, nine nanogeometries including polygonal, trapezoidal, double-trapezoidal, rectangular, elliptical, semi-elliptical, isosceles triangular, rhombic, and isotropically etched profiles are selected for presentation. For the special case of an elliptic cross section, full analytical solutions are also obtained utilizing the Mathieu functions. We show that the geometrical configuration plays a key role in determination of the ionic conductance, surface charge density, electrical potential and velocity fields, and proton enhancement. In this respect, the net electric charge and convective ionic conductance are higher for channels of larger perimeter to area ratio, whereas the opposite is true for the average surface charge density and mean velocity; the geometry impact on the two latest ones, however, vanishes if the background salt concentration is high enough. Moreover, we demonstrate that considering a constant surface potential equal to the average charge-regulated potential provides sufficiently accurate results for smooth geometries such as an ellipse at medium-high aspect ratios but leads to significant errors for geometries having narrow corners such as a triangle.

Proton redistribution and pseudoantiferroelectricity in H+ implanted Pb(Zr,Ti)O3 thin films

NASA Astrophysics Data System (ADS)

Zhang, X.; Jiang, A. Q.; Tang, T. A.

2009-05-01

Hydrogen ions were implanted into 500-nm-thick Pb(Zr,Ti)O3 ferroelectric thin films with different doses and energies. An antiferroelectric behavior was confirmed in the implanted thin films with proper H+ injection energies from independent measurements of polarization-electric hysteresis loops and capacitance-voltage curves. With the increase in the H+ doping concentration and implanting energy up to 25 keV, the characteristic pseudoantiferroelectric behavior becomes more evident in the films along with the concomitant reduction in the remnant polarization. However, the above antiferroelectricity is weakened for the restoration of a preferred ferroelectric state, once the implanting energy is higher than 35 eV. The consequent "Trim94" simulation of the H+ distribution as well as the induced oxygen vacancies (VOṡṡ) indicates the almost linear shift in the depth for the maximum charge density within the film with the enhanced implanting energy until the depth moves out of the film thickness above 40 keV. Beyond the antiferroelectric dependence on the implanting energy in thin films, the previous ferroelectric state can also be rejuvenated under a bipolar-field stressing through the redistribution of the H+ and VOṡṡ concentrations. The rejuvenation process is accelerated upon heating due to the increased charge mobility. The doping charges are immobile during short-time domain switching but movable under a long-time negative/positive field with the estimated activation energy of 0.23/0.29 eV. This study implies the potential application of high-density charge storage of the implanted ferroelectric capacitor with the property comparable to a genuine antiferroelectric capacitor.

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.

Phase stability in the two-dimensional anisotropic boson Hubbard Hamiltonian

DOE PAGES

Ying, T.; Batrouni, G. G.; Rousseau, V. G.; ...

2013-05-15

The two dimensional square lattice hard-core boson Hubbard model with near neighbor interactions has a ‘checkerboard’ charge density wave insulating phase at half-filling and sufficiently large intersite repulsion. When doped, rather than forming a supersolid phase in which long range charge density wave correlations coexist with a condensation of superfluid defects, the system instead phase separates. However, it is known that there are other lattice geometries and interaction patterns for which such coexistence takes place. In this paper we explore the possibility that anisotropic hopping or anisotropic near neighbor repulsion might similarly stabilize the square lattice supersolid. Lastly, by consideringmore » the charge density wave structure factor and superfluid density for different ratios of interaction strength and hybridization in the ˆx and ˆy directions, we conclude that phase separation still occurs.« less

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2006-12-01

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

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction

DOE PAGES

Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2017-05-26

We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Furthermore, simulations are presented for the nonadiabatic harpooning process in the excitedmore » state of sodium fluoride.« less

The effect of the ambient plasma conditions on the variation of charge on dust grains

NASA Astrophysics Data System (ADS)

Chakraborty, M.; Kausik, S. S.; Saikia, B. K.; Kakati, M.; Bujarbarua, S.

2003-02-01

An experimental study has been performed into the variation of charge on dust grains with change in the ambient plasma conditons. A dust beam containing submicron sized silver grains was passed through plasma. The dust grains were charged by the plasma particles as well as by primary electrons from the filament. An increase in the filament current increased both the plasma density and the number density of the primary electrons. The grain charge was found out both from the deflection of the dust grains and also from the floating potential. The experimental observations shows that the secondary emission caused by the primary electrons significantly influenced and played a prominent role in the establishment of charge on the grains.

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

PubMed

Carnal, Fabrice; Stoll, Serge

2011-10-27

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

Carbon dioxide as a green carbon source for the synthesis of carbon cages encapsulating porous silicon as high performance lithium-ion battery anodes.

PubMed

Zhang, Yaguang; Du, Ning; Chen, Yifan; Lin, Yangfan; Jiang, Jinwei; He, Yuanhong; Lei, Yu; Yang, Deren

2018-03-28

Si/C composite is one of the most promising candidate materials for next-generation lithium-ion battery anodes. Herein, we demonstrate the novel structure of carbon cages encapsulating porous Si synthesized by the reaction between magnesium silicide (Mg 2 Si) and carbon dioxide (CO 2 ) and subsequent acid washing. Benefitting from the in situ deposition through magnesiothermic reduction of CO 2 , the carbon cage seals the inner Si completely and shows higher graphitization than that obtained from the decomposition of acetylene. After removing MgO, pores are created, which can accommodate the volume change of the Si anode during the charge/discharge process. As the anode material for lithium-ion batteries, the porous Si/C electrode shows a charge capacity of ∼1124 mA h g -1 after 100 cycles with 86.4% capacity retention at the current density of 0.4 A g -1 . When the current density increases to 1.6 and 3.2 A g -1 , the capacity can still be maintained at ∼860 and ∼460 mA h g -1 , respectively. The prominent cycling and rate performance is contributed by the built-in space for Si expansion, static carbon cages that prevent penetration of electrolyte and stabilize the solid electrolyte interface (SEI) outside, and fast charge transport by the novel structure.

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

Wang, Lingyan, E-mail: l.y.wang@mail.xjtu.edu.cn, E-mail: wren@mail.xjtu.edu.cn; Ren, Wei, E-mail: l.y.wang@mail.xjtu.edu.cn, E-mail: wren@mail.xjtu.edu.cn; Shi, Peng

Lead-free ferroelectric un-doped and doped K{sub 0.5}Na{sub 0.5}NbO{sub 3} (KNN) films with different amounts of manganese (Mn) were prepared by a chemical solution deposition method. The thicknesses of all films are about 1.6 μm. Their phase, microstructure, leakage current behavior, and electrical properties were investigated. With increasing the amounts of Mn, the crystallinity became worse. Fortunately, the electrical properties were improved due to the decreased leakage current density after Mn-doping. The study on leakage behaviors shows that the dominant conduction mechanism at low electric field in the un-doped KNN film is ohmic mode and that at high electric field is space-charge-limitedmore » and Pool-Frenkel emission. After Mn doping, the dominant conduction mechanism at high electric field of KNN films changed single space-charge-limited. However, the introduction of higher amount of Mn into the KNN film would lead to a changed conduction mechanism from space-charge-limited to ohmic mode. Consequently, there exists an optimal amount of Mn doping of 2.0 mol. %. The 2.0 mol. % Mn doped KNN film shows the lowest leakage current density and the best electrical properties. With the secondary ion mass spectroscopies and x-ray photoelectron spectroscopy analyses, the homogeneous distribution in the KNN films and entrance of Mn element in the lattice of KNN perovskite structure were also confirmed.« less

Analysis of microscopic parameters of surface charging in polymer caused by defocused electron beam irradiation.

PubMed

Liu, Jing; Zhang, Hai-Bo

2014-12-01

The relationship between microscopic parameters and polymer charging caused by defocused electron beam irradiation is investigated using a dynamic scattering-transport model. The dynamic charging process of an irradiated polymer using a defocused 30 keV electron beam is conducted. In this study, the space charge distribution with a 30 keV non-penetrating e-beam is negative and supported by some existing experimental data. The internal potential is negative, but relatively high near the surface, and it decreases to a maximum negative value at z=6 μm and finally tend to 0 at the bottom of film. The leakage current and the surface potential behave similarly, and the secondary electron and leakage currents follow the charging equilibrium condition. The surface potential decreases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. The total charge density increases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. This study shows a comprehensive analysis of microscopic factors of surface charging characteristics in an electron-based surface microscopy and analysis. Copyright © 2014 Elsevier Ltd. All rights reserved.

Aggregation of flexible polyelectrolytes: Phase diagram and dynamics.

PubMed

Tom, Anvy Moly; Rajesh, R; Vemparala, Satyavani

2017-10-14

Similarly charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the process of aggregation on parameters such as backbone flexibility and charge density of such polymers is crucial for insights into various biological processes which involve biological polyelectrolytes such as protein, DNA, etc. Here, we use large-scale coarse-grained molecular dynamics simulations to obtain the phase diagram of the aggregated structures of flexible charged polymers and characterize the morphology of the aggregates as well as the aggregation dynamics, in the presence of trivalent counterions. Three different phases are observed depending on the charge density: no aggregation, a finite bundle phase where multiple small aggregates coexist with a large aggregate and a fully phase separated phase. We show that the flexibility of the polymer backbone causes strong entanglement between charged polymers leading to additional time scales in the aggregation process. Such slowing down of the aggregation dynamics results in the exponent, characterizing the power law decay of the number of aggregates with time, to be dependent on the charge density of the polymers. These results are contrary to those obtained for rigid polyelectrolytes, emphasizing the role of backbone flexibility.

Spacecraft dielectric surface charging property determination

NASA Technical Reports Server (NTRS)

Williamson, W. S.

1987-01-01

The charging properties of 127 micron thick polyimide, (a commonly used spacecraft dielectric material) was measured under conditions of irradiation by a low-current-density electron beam with energy between 2 and 14 keV. The observed charging characteristics were consistent with predictions of the NASCAP computer model. The use of low electron current density results in a nonlinearity in the sample-potential versus beam-energy characteristic which is attributed to conduction leakage through the sample. Microdischarges were present at relatively low beam energies.

Charge-exchange plasma generated by an ion thruster

NASA Technical Reports Server (NTRS)

Kaufman, H. R.

1977-01-01

The charge exchange plasma generated by an ion thruster was investigated experimentally using both 5 cm and 15 cm thrusters. Results are shown for wide ranges of radial distance from the thruster and angle from the beam direction. Considerations of test environment, as well as distance from the thruster, indicate that a valid simulation of a thruster on a spacecraft was obtained. A calculation procedure and a sample calculation of charge exchange plasma density and saturation electron current density are included.

Overcharging below the nanoscale: Multivalent cations reverse the ion selectivity of a biological channel

NASA Astrophysics Data System (ADS)

García-Giménez, Elena; Alcaraz, Antonio; Aguilella, Vicente M.

2010-02-01

We report charge inversion within a nanoscopic biological protein ion channel in salts of multivalent ions. The presence of positive divalent and trivalent counterions reverses the cationic selectivity of the OmpF channel, a general diffusion porin located in the outer membrane of E. coli. We discuss the conditions under which charge inversion can be inferred from the change in sign of the measured quantity, the channel zero current potential. By comparing experimental results in protein channels whose charge has been modified after site-directed mutagenesis, the predictions of current theories of charge inversion are critically examined. It is emphasized that charge inversion does not necessarily increase with the bare surface charge density of the interface and that even this concept of surface charge density may become meaningless in some biological ion channels. Thus, any theory based on electrostatic correlations or chemical binding should explicitly take into account the particular structure of the charged interface.

NASCAP user's manual

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Harvey, J. M.; Katz, I.

1977-01-01

The NASCAP (NASA Charging Analyzer Program) code simulates the charging process for a complex object in either tenuous plasma or ground test environment. Detailed specifications needed to run the code are presented. The object definition section, OBJDEF, allows the test object to be easily defined in the cubic mesh. The test object is composed of conducting sections which may be wholly or partially covered with thin dielectric coatings. The potential section, POTENT, obtains the electrostatic potential in the space surrounding the object. It uses the conjugate gradient method to solve the finite element formulation of Poisson's equation. The CHARGE section of NASCAP treats charge redistribution among the surface cells of the object as well as charging through radiation bombardment. NASCAP has facilities for extensive graphical output, including several types of object display plots, potential contour plots, space charge density contour plots, current density plots, and particle trajectory plots.

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

DOE PAGES

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

2016-11-29

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

Longitudinal density modulation and energy conversion in intense beams.

PubMed

Harris, J R; Neumann, J G; Tian, K; O'Shea, P G

2007-08-01

Density modulation of charged particle beams may occur as a consequence of deliberate action, or may occur inadvertently because of imperfections in the particle source or acceleration method. In the case of intense beams, where space charge and external focusing govern the beam dynamics, density modulation may, under some circumstances, be converted to velocity modulation, with a corresponding conversion of potential energy to kinetic energy. Whether this will occur depends on the properties of the beam and the initial modulation. This paper describes the evolution of discrete and continuous density modulations on intense beams and discusses three recent experiments related to the dynamics of density-modulated electron beams.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

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

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

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

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electricmore » field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.« less

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Polyamide desalination membrane characterization and surface modification to enhance fouling resistance.

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

Sharma, Mukul M.; Freeman, Benny D.; Van Wagner, Elizabeth M.

2010-08-01

The market for polyamide desalination membranes is expected to continue to grow during the coming decades. Purification of alternative water sources will also be necessary to meet growing water demands. Purification of produced water, a byproduct of oil and gas production, is of interest due to its dual potential to provide water for beneficial use as well as to reduce wastewater disposal costs. However, current polyamide membranes are prone to fouling, which decreases water flux and shortens membrane lifetime. This research explored surface modification using poly(ethylene glycol) diglycidyl ether (PEGDE) to improve the fouling resistance of commercial polyamide membranes. Characterizationmore » of commercial polyamide membrane performance was a necessary first step before undertaking surface modification studies. Membrane performance was found to be sensitive to crossflow testing conditions. Concentration polarization and feed pH strongly influenced NaCl rejection, and the use of continuous feed filtration led to higher water flux and lower NaCl rejection than was observed for similar tests performed using unfiltered feed. Two commercial polyamide membranes, including one reverse osmosis and one nanofiltration membrane, were modified by grafting PEGDE to their surfaces. Two different PEG molecular weights (200 and 1000) and treatment concentrations (1% (w/w) and 15% (w/w)) were studied. Water flux decreased and NaCl rejection increased with PEGDE graft density ({micro}g/cm{sup 2}), although the largest changes were observed for low PEGDE graft densities. Surface properties including hydrophilicity, roughness and charge were minimally affected by surface modification. The fouling resistance of modified and unmodified membranes was compared in crossflow filtration studies using model foulant solutions consisting of either a charged surfactant or an oil in water emulsion containing n-decane and a charged surfactant. Several PEGDE-modified membranes demonstrated improved fouling resistance compared to unmodified membranes of similar initial water flux, possibly due to steric hindrance imparted by the PEG chains. Fouling resistance was higher for membranes modified with higher molecular weight PEG. Fouling was more extensive for feeds containing the cationic surfactant, potentially due to electrostatic attraction with the negatively charged membranes. However, fouling was also observed in the presence of the anionic surfactant, indicating hydrodynamic forces are also responsible for fouling.« less

Lithium-antimony-lead liquid metal battery for grid-level energy storage

NASA Astrophysics Data System (ADS)

Wang, Kangli; Jiang, Kai; Chung, Brice; Ouchi, Takanari; Burke, Paul J.; Boysen, Dane A.; Bradwell, David J.; Kim, Hojong; Muecke, Ulrich; Sadoway, Donald R.

2014-10-01

The ability to store energy on the electric grid would greatly improve its efficiency and reliability while enabling the integration of intermittent renewable energy technologies (such as wind and solar) into baseload supply. Batteries have long been considered strong candidate solutions owing to their small spatial footprint, mechanical simplicity and flexibility in siting. However, the barrier to widespread adoption of batteries is their high cost. Here we describe a lithium-antimony-lead liquid metal battery that potentially meets the performance specifications for stationary energy storage applications. This Li||Sb-Pb battery comprises a liquid lithium negative electrode, a molten salt electrolyte, and a liquid antimony-lead alloy positive electrode, which self-segregate by density into three distinct layers owing to the immiscibility of the contiguous salt and metal phases. The all-liquid construction confers the advantages of higher current density, longer cycle life and simpler manufacturing of large-scale storage systems (because no membranes or separators are involved) relative to those of conventional batteries. At charge-discharge current densities of 275 milliamperes per square centimetre, the cells cycled at 450 degrees Celsius with 98 per cent Coulombic efficiency and 73 per cent round-trip energy efficiency. To provide evidence of their high power capability, the cells were discharged and charged at current densities as high as 1,000 milliamperes per square centimetre. Measured capacity loss after operation for 1,800 hours (more than 450 charge-discharge cycles at 100 per cent depth of discharge) projects retention of over 85 per cent of initial capacity after ten years of daily cycling. Our results demonstrate that alloying a high-melting-point, high-voltage metal (antimony) with a low-melting-point, low-cost metal (lead) advantageously decreases the operating temperature while maintaining a high cell voltage. Apart from the fact that this finding puts us on a desirable cost trajectory, this approach may well be more broadly applicable to other battery chemistries.

Lithium-antimony-lead liquid metal battery for grid-level energy storage.

PubMed

Wang, Kangli; Jiang, Kai; Chung, Brice; Ouchi, Takanari; Burke, Paul J; Boysen, Dane A; Bradwell, David J; Kim, Hojong; Muecke, Ulrich; Sadoway, Donald R

2014-10-16

The ability to store energy on the electric grid would greatly improve its efficiency and reliability while enabling the integration of intermittent renewable energy technologies (such as wind and solar) into baseload supply. Batteries have long been considered strong candidate solutions owing to their small spatial footprint, mechanical simplicity and flexibility in siting. However, the barrier to widespread adoption of batteries is their high cost. Here we describe a lithium-antimony-lead liquid metal battery that potentially meets the performance specifications for stationary energy storage applications. This Li||Sb-Pb battery comprises a liquid lithium negative electrode, a molten salt electrolyte, and a liquid antimony-lead alloy positive electrode, which self-segregate by density into three distinct layers owing to the immiscibility of the contiguous salt and metal phases. The all-liquid construction confers the advantages of higher current density, longer cycle life and simpler manufacturing of large-scale storage systems (because no membranes or separators are involved) relative to those of conventional batteries. At charge-discharge current densities of 275 milliamperes per square centimetre, the cells cycled at 450 degrees Celsius with 98 per cent Coulombic efficiency and 73 per cent round-trip energy efficiency. To provide evidence of their high power capability, the cells were discharged and charged at current densities as high as 1,000 milliamperes per square centimetre. Measured capacity loss after operation for 1,800 hours (more than 450 charge-discharge cycles at 100 per cent depth of discharge) projects retention of over 85 per cent of initial capacity after ten years of daily cycling. Our results demonstrate that alloying a high-melting-point, high-voltage metal (antimony) with a low-melting-point, low-cost metal (lead) advantageously decreases the operating temperature while maintaining a high cell voltage. Apart from the fact that this finding puts us on a desirable cost trajectory, this approach may well be more broadly applicable to other battery chemistries.

A model and simulation of fast space charge pulses in polymers

NASA Astrophysics Data System (ADS)

Lv, Zepeng; Rowland, Simon M.; Wu, Kai

2017-11-01

The transport of space charge packets across polyethylene and epoxy resin in high electric fields has been characterized as fast or slow depending on packet mobility. Several explanations for the formation and transport of slow space charge packets have been proposed, but the origins of fast space charge pulses, with mobilities above 10-11 m2 V-1 s-1, are unclear. In one suggested model, it is assumed that the formation of fast charge pulses is due to discontinuous electromechanical compression and charge injection at the electrode-insulation interface, and their transport is related to corresponding relaxation processes. In that model, charges travel as a pulse because of group polarization. This paper provides an alternative model based on the reduction of charge carrier activation energy due to charge density triggered polymer chain movement and subsequent chain relaxation times. The generation and transport of fast charge pulses are readily simulated by a bipolar charge transport model with three additional parameters: reduced activation energy, charge density threshold, and chain relaxation time. Such a model is shown to reproduce key features of fast space charge pulses including speed, duration, repetition rate and pulse size. This model provides the basis for a deep understanding of the physical origins of fast space charge pulses in polymers.

Enhanced dielectric properties due to space charge-induced interfacial polarization in multilayer polymer films

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

Chen, Xinyue; Tseng, Jung-Kai; Treufeld, Imre

We report that with the recent advancement of power electronics, polymer film capacitors have become increasingly important. However, the low temperature rating (up to 85 °C) and low energy density (5 J cm -3 at breakdown) of state-of-the-art biaxially oriented polypropylene (BOPP) films have been limiting factors for advanced power electronics. Based on our recent work, multilayer films (MLFs), which consist of a high energy density polymer [e.g., poly(vinylidene fluoride) (PVDF)] and a high breakdown/low loss polymer [e.g., polycarbonate (PC)], have shown potential to achieve high energy density (13–17 J cm -3), enhanced breakdown strength, high temperature tolerance, and lowmore » loss simultaneously. In this study, the dielectric properties of PC/PVDF 50/50 32- and 256-layer (32L and 256L) films were investigated. The breakdown strength of the 32L film was as high as 800 MV m -1 at room temperature, as compared to 600 MV m -1 of PVDF and 750 MV m-1 of PC. The temperature rating of the 32L film reached 120 °C, higher than that of BOPP. In addition, it was observed that the 32L film with thicker PC layers exhibited a higher breakdown strength and a lower DC conductivity than the 256L film with thinner PC layers at elevated temperatures. These differences were attributed to the difference in the interfacial polarization of space charges, which was further verified by thermally stimulated depolarization current spectroscopy. In conclusion, we conclude that interfacial polarization endows MLFs with the desirable dielectric properties for next generation film capacitors.« less

Enhanced dielectric properties due to space charge-induced interfacial polarization in multilayer polymer films

DOE PAGES

Chen, Xinyue; Tseng, Jung-Kai; Treufeld, Imre; ...

2017-09-15

We report that with the recent advancement of power electronics, polymer film capacitors have become increasingly important. However, the low temperature rating (up to 85 °C) and low energy density (5 J cm -3 at breakdown) of state-of-the-art biaxially oriented polypropylene (BOPP) films have been limiting factors for advanced power electronics. Based on our recent work, multilayer films (MLFs), which consist of a high energy density polymer [e.g., poly(vinylidene fluoride) (PVDF)] and a high breakdown/low loss polymer [e.g., polycarbonate (PC)], have shown potential to achieve high energy density (13–17 J cm -3), enhanced breakdown strength, high temperature tolerance, and lowmore » loss simultaneously. In this study, the dielectric properties of PC/PVDF 50/50 32- and 256-layer (32L and 256L) films were investigated. The breakdown strength of the 32L film was as high as 800 MV m -1 at room temperature, as compared to 600 MV m -1 of PVDF and 750 MV m-1 of PC. The temperature rating of the 32L film reached 120 °C, higher than that of BOPP. In addition, it was observed that the 32L film with thicker PC layers exhibited a higher breakdown strength and a lower DC conductivity than the 256L film with thinner PC layers at elevated temperatures. These differences were attributed to the difference in the interfacial polarization of space charges, which was further verified by thermally stimulated depolarization current spectroscopy. In conclusion, we conclude that interfacial polarization endows MLFs with the desirable dielectric properties for next generation film capacitors.« less

3-D lithium ion microbattery

NASA Astrophysics Data System (ADS)

Yeh, Yuting

The lithium-ion battery has emerged as a common power source for portable consumer electronics since its debut two decades ago. Due to the low atomic weight and high electrochemical activity of lithium chemistry, lithium-ion battery has a higher energy density as compared to other battery systems, such as Ni-Cd, Ni-MH, and lead-acid batteries. As a result, use of lithium-ion batteries enables the size of batteries to be effectively reduced without compromising capacity. More importantly, as battery size is reduced, it enhances the applications of portable electronics, increasing the convenience of use. The 3-D battery architecture described in the dissertation is believed to be a new paradigm for future batteries. The architecture features coupled 3-D electrodes to provide better charge/discharge kinetics and a higher charge capacity per footprint area. The overarching objective of this dissertation is to implement the 3-D architecture using the lithium-ion chemistry. The 3-D lithium-ion batteries are designed to provide high areal energy density without compromising power density. The dissertation is comprised of four interrelated sections. First, a simulation was conducted to identify key battery parameters and to define an ideal three-dimensional cell structure. The second part of the research involved identifying fabrication routes to build the 3-D electrode, which was the key design element in the 3-D paradigm. The third part of the dissertation was to correlate the electrode performance with its geometric features. In particular, the influence of aspect ratio was investigated. Lastly, an electrolyte/separator was designed and fabricated based on the existing 3-D electrode configuration. This enabled 3-D battery to be assembled.

Nanowire modified carbon fibers for enhanced electrical energy storage

NASA Astrophysics Data System (ADS)

Shuvo, Mohammad Arif Ishtiaque; (Bill) Tseng, Tzu-Liang; Ashiqur Rahaman Khan, Md.; Karim, Hasanul; Morton, Philip; Delfin, Diego; Lin, Yirong

2013-09-01

The study of electrochemical super-capacitors has become one of the most attractive topics in both academia and industry as energy storage devices because of their high power density, long life cycles, and high charge/discharge efficiency. Recently, there has been increasing interest in the development of multifunctional structural energy storage devices such as structural super-capacitors for applications in aerospace, automobiles, and portable electronics. These multifunctional structural super-capacitors provide structures combining energy storage and load bearing functionalities, leading to material systems with reduced volume and/or weight. Due to their superior materials properties, carbon fiber composites have been widely used in structural applications for aerospace and automotive industries. Besides, carbon fiber has good electrical conductivity which will provide lower equivalent series resistance; therefore, it can be an excellent candidate for structural energy storage applications. Hence, this paper is focused on performing a pilot study for using nanowire/carbon fiber hybrids as building materials for structural energy storage materials; aiming at enhancing the charge/discharge rate and energy density. This hybrid material combines the high specific surface area of carbon fiber and pseudo-capacitive effect of metal oxide nanowires, which were grown hydrothermally in an aligned fashion on carbon fibers. The aligned nanowire array could provide a higher specific surface area that leads to high electrode-electrolyte contact area thus fast ion diffusion rates. Scanning Electron Microscopy and X-Ray Diffraction measurements are used for the initial characterization of this nanowire/carbon fiber hybrid material system. Electrochemical testing is performed using a potentio-galvanostat. The results show that gold sputtered nanowire carbon fiber hybrid provides 65.9% higher energy density than bare carbon fiber cloth as super-capacitor.

Electrodynamic tailoring of self-assembled three-dimensional electrospun constructs

NASA Astrophysics Data System (ADS)

Reis, Tiago C.; Correia, Ilídio J.; Aguiar-Ricardo, Ana

2013-07-01

The rational design of three-dimensional electrospun constructs (3DECs) can lead to striking topographies and tailored shapes of electrospun materials. This new generation of materials is suppressing some of the current limitations of the usual 2D non-woven electrospun fiber mats, such as small pore sizes or only flat shaped constructs. Herein, we pursued an explanation for the self-assembly of 3DECs based on electrodynamic simulations and experimental validation. We concluded that the self-assembly process is driven by the establishment of attractive electrostatic forces between the positively charged aerial fibers and the already collected ones, which tend to acquire a negatively charged network oriented towards the nozzle. The in situ polarization degree is strengthened by higher amounts of clustered fibers, and therefore the initial high density fibrous regions are the preliminary motifs for the self-assembly mechanism. As such regions increase their in situ polarization electrostatic repulsive forces will appear, favoring a competitive growth of these self-assembled fibrous clusters. Highly polarized regions will evidence higher distances between consecutive micro-assembled fibers (MAFs). Different processing parameters - deposition time, electric field intensity, concentration of polymer solution, environmental temperature and relative humidity - were evaluated in an attempt to control material's design.The rational design of three-dimensional electrospun constructs (3DECs) can lead to striking topographies and tailored shapes of electrospun materials. This new generation of materials is suppressing some of the current limitations of the usual 2D non-woven electrospun fiber mats, such as small pore sizes or only flat shaped constructs. Herein, we pursued an explanation for the self-assembly of 3DECs based on electrodynamic simulations and experimental validation. We concluded that the self-assembly process is driven by the establishment of attractive electrostatic forces between the positively charged aerial fibers and the already collected ones, which tend to acquire a negatively charged network oriented towards the nozzle. The in situ polarization degree is strengthened by higher amounts of clustered fibers, and therefore the initial high density fibrous regions are the preliminary motifs for the self-assembly mechanism. As such regions increase their in situ polarization electrostatic repulsive forces will appear, favoring a competitive growth of these self-assembled fibrous clusters. Highly polarized regions will evidence higher distances between consecutive micro-assembled fibers (MAFs). Different processing parameters - deposition time, electric field intensity, concentration of polymer solution, environmental temperature and relative humidity - were evaluated in an attempt to control material's design. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr01668d

Dimensional Crossover of Charge-Density Wave Correlations in the Cuprates

NASA Astrophysics Data System (ADS)

Caplan, Yosef; Orgad, Dror

2017-09-01

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

Holographic entanglement entropy of a 1 + 1 dimensional p-wave superconductor

NASA Astrophysics Data System (ADS)

Das, Sumit R.; Fujita, Mitsutoshi; Kim, Bom Soo

2017-09-01

We examine the behavior of entanglement entropy S A EE of a subsystem A in a fully backreacted holographic model of a 1 + 1 dimensional p wave superconductor across the phase transition. For a given temperature, the system goes to a superconducting phase beyond a critical value of the charge density. The entanglement entropy, considered as a function of the charge density at a given temperature, has a cusp at the critical point. In addition, we find that there are three different behaviors in the condensed phase, depending on the subsystem size. For a subsystem size l smaller than a critical size l c1, S A EE continues to increase as a function of the charge density as we cross the phase transition. When l lies between l c1 and another critical size l c2 the entanglement entropy displays a non-monotonic behavior, while for l > l c2 it decreases monotonically. At large charge densities S A EE appears to saturate. The non-monotonic behavior leads to a novel phase diagram for this system.

Grain Boundary Effect on Charge Transport in Pentacene Thin Films

NASA Astrophysics Data System (ADS)

Weis, Martin; Gmucová, Katarína; Nádaždy, Vojtech; Majková, Eva; Haško, Daniel; Taguchi, Dai; Manaka, Takaaki; Iwamoto, Mitsumasa

2011-04-01

We report on charge transport properties of polycrystalline pentacene films with variable average grain size in the range from 0.1 to 0.3 µm controlled by the preparation technology. We illustrate with the organic field-effect transistors decrease of the effective mobility and presence of traps with decrease of the grain size. Analysis of the charge transfer excitons reveals decrease of the mobile charge density and the steady-state voltammetry showed significant increase of oxygen- and hydrogen-related defects. We also briefly discuss accumulation of the defects on the grain boundary and show relation between the defect density and grain boundary length.

Extremely large nonsaturating magnetoresistance and ultrahigh mobility due to topological surface states in the metallic Bi2Te3 topological insulator

NASA Astrophysics Data System (ADS)

Shrestha, K.; Chou, M.; Graf, D.; Yang, H. D.; Lorenz, B.; Chu, C. W.

2017-05-01

Weak antilocalization (WAL) effects in Bi2Te3 single crystals have been investigated at high and low bulk charge-carrier concentrations. At low charge-carrier density the WAL curves scale with the normal component of the magnetic field, demonstrating the dominance of topological surface states in magnetoconductivity. At high charge-carrier density the WAL curves scale with neither the applied field nor its normal component, implying a mixture of bulk and surface conduction. WAL due to topological surface states shows no dependence on the nature (electrons or holes) of the bulk charge carriers. The observations of an extremely large nonsaturating magnetoresistance and ultrahigh mobility in the samples with lower carrier density further support the presence of surface states. The physical parameters characterizing the WAL effects are calculated using the Hikami-Larkin-Nagaoka formula. At high charge-carrier concentrations, there is a greater number of conduction channels and a decrease in the phase coherence length compared to low charge-carrier concentrations. The extremely large magnetoresistance and high mobility of topological insulators have great technological value and can be exploited in magnetoelectric sensors and memory devices.

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

PubMed Central

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

2010-01-01

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

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

PubMed

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

2008-05-01

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

The electrostatic properties of Fiber-Reinforced-Plastics double wall underground storage gasoline tanks

NASA Astrophysics Data System (ADS)

Li, Yipeng; Liu, Quanzhen; Meng, He; Sun, Lifu; Zhang, Yunpeng

2013-03-01

At present Fiber Reinforced Plastics (FRP) double wall underground storage gasoline tanks are wildly used. An FRP product with a resistance of more than 1011 Ω is a static non-conductor, so it is difficult for the static electricity in the FRP product to decay into the earth. In this paper an experimental system was built to simulate an automobile gasoline filling station. Some electrostatic parameters of the gasoline, including volume charge density, were tested when gasoline was unloaded into a FRP double wall underground storage tank. Measurements were taken to make sure the volume charge density in the oil-outlet was similar to the volume charge density in the tank. In most cases the volume charge density of the gasoline was more than 22.7 μC m-3, which is likely to cause electrostatic discharge in FRP double wall underground storage gasoline tanks. On the other hand, it would be hard to ignite the vapor by electrostatic discharge since the vapor pressure in the tanks is over the explosion limit. But when the tank is repaired or re-used, the operators must pay attention to the static electricity and some measurements should be taken to avoid electrostatic accident. Besides the relaxation time of charge in the FRP double wall gasoline storage tanks should be longer.

Efficiently accounting for ion correlations in electrokinetic nanofluidic devices using density functional theory.

PubMed

Gillespie, Dirk; Khair, Aditya S; Bardhan, Jaydeep P; Pennathur, Sumita

2011-07-15

The electrokinetic behavior of nanofluidic devices is dominated by the electrical double layers at the device walls. Therefore, accurate, predictive models of double layers are essential for device design and optimization. In this paper, we demonstrate that density functional theory (DFT) of electrolytes is an accurate and computationally efficient method for computing finite ion size effects and the resulting ion-ion correlations that are neglected in classical double layer theories such as Poisson-Boltzmann. Because DFT is derived from liquid-theory thermodynamic principles, it is ideal for nanofluidic systems with small spatial dimensions, high surface charge densities, high ion concentrations, and/or large ions. Ion-ion correlations are expected to be important in these regimes, leading to nonlinear phenomena such as charge inversion, wherein more counterions adsorb at the wall than is necessary to neutralize its surface charge, leading to a second layer of co-ions. We show that DFT, unlike other theories that do not include ion-ion correlations, can predict charge inversion and other nonlinear phenomena that lead to qualitatively different current densities and ion velocities for both pressure-driven and electro-osmotic flows. We therefore propose that DFT can be a valuable modeling and design tool for nanofluidic devices as they become smaller and more highly charged. Copyright © 2011 Elsevier Inc. All rights reserved.

Molecular dynamics investigation of the ionic liquid/enzyme interface: application to engineering enzyme surface charge.

PubMed

Burney, Patrick R; Nordwald, Erik M; Hickman, Katie; Kaar, Joel L; Pfaendtner, Jim

2015-04-01

Molecular simulations of the enzymes Candida rugosa lipase and Bos taurus α-chymotrypsin in aqueous ionic liquids 1-butyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium ethyl sulfate were used to study the change in enzyme-solvent interactions induced by modification of the enzyme surface charge. The enzymes were altered by randomly mutating lysine surface residues to glutamate, effectively decreasing the net surface charge by two for each mutation. These mutations resemble succinylation of the enzyme by chemical modification, which has been shown to enhance the stability of both enzymes in ILs. After establishing that the enzymes were stable on the simulated time scales, we focused the analysis on the organization of the ionic liquid substituents about the enzyme surface. Calculated solvent charge densities show that for both enzymes and in both solvents that changing positively charged residues to negative charge does indeed increase the charge density of the solvent near the enzyme surface. The radial distribution of IL constituents with respect to the enzyme reveals decreased interactions with the anion are prevalent in the modified systems when compared to the wild type, which is largely accompanied by an increase in cation contact. Additionally, the radial dependence of the charge density and ion distribution indicates that the effect of altering enzyme charge is confined to short range (≤1 nm) ordering of the IL. Ultimately, these results, which are consistent with that from prior experiments, provide molecular insight into the effect of enzyme surface charge on enzyme stability in ILs. © 2015 Wiley Periodicals, Inc.

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

NASA Astrophysics Data System (ADS)

Paulsen, Bryan D.; Frisbie, C. Daniel

2012-02-01

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

Polymer-free carbon nanotube thermoelectrics with improved charge carrier transport and power factor

DOE PAGES

Norton-Baker, Brenna; Ihly, Rachelle; Gould, Isaac E.; ...

2016-11-17

Here, semiconducting single-walled carbon nanotubes (s-SWCNTs) have recently attracted attention for their promise as active components in a variety of optical and electronic applications, including thermoelectricity generation. Here we demonstrate that removing the wrapping polymer from the highly enriched s-SWCNT network leads to substantial improvements in charge carrier transport and thermoelectric power factor. These improvements arise primarily from an increase in charge carrier mobility within the s-SWCNT networks because of removal of the insulating polymer and control of the level of nanotube bundling in the network, which enables higher thin-film conductivity for a given carrier density. Ultimately, these studies demonstratemore » that highly enriched s-SWCNT thin films, in the complete absence of any accompanying semiconducting polymer, can attain thermoelectric power factors in the range of approximately 400 μW m -1K -2, which is on par with that of some of the best single-component organic thermoelectrics demonstrated to date.« less

Lignin Modification for Biopolymer/Conjugated Polymer Hybrids as Renewable Energy Storage Materials.

PubMed

Nilsson, Ting Yang; Wagner, Michal; Inganäs, Olle

2015-12-07

Lignin derivatives, which arise as waste products from the pulp and paper industry and are mainly used for heating, can be used as charge storage materials. The charge storage function is a result of the quinone groups formed in the lignin derivative. Herein, we modified lignins to enhance the density of such quinone groups by covalently linking monolignols and quinones through phenolation. The extra guaiacyl, syringyl, and hydroquinone groups introduced by phenolation of kraft lignin derivatives were monitored by (31) P nuclear magnetic resonance and size exclusion chromatography. Electropolymerization in ethylene glycol/tetraethylammonium tosylate electrolyte was used to synthesize the kraft lignin/polypyrrole hybrid films. These modifications changed the phenolic content of the kraft lignin with attachment of hydroquinone units yielding the highest specific capacity (around 70 mA h g(-1) ). The modification of softwood and hardwood lignin derivatives yielded 50 % and 23 % higher charge capacity than the original lignin, respectively. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.