Surface studies of thermionic cathodes and the mechanism of operation of an impregnated tungsten cathode

NASA Technical Reports Server (NTRS)

Forman, R.

1976-01-01

The surface properties of conventional impregnated cathodes were investigated by the use of Auger spectroscopy and work function measurements, and these were compared with a synthesized barium or barium oxide coated tungsten surface. The barium and barium oxide coated surfaces were prepared by evaporating barium onto a tungsten surface that can be heated to elevated temperatures. Multilayer or monolayer coverages can be investigated using this technique. The results of this study show that the surface of an impregnated tungsten cathode is identical to that observed for a synthesized monolayer or partial monolayer of barium on partially oxidized tungsten, using the criteria of identical Auger patterns and work functions. Desorption measurements of barium from a tungsten surface were also made. These results in conjunction with Auger and work function data were interpreted to show that throughout most of its life an impregnated cathode operating in the range of 1100 C has a partial monolayer rather than a monolayer of barium on its surface.

Study of low resistivity and high work function ITO films prepared by oxygen flow rates and N2O plasma treatment for amorphous/crystalline silicon heterojunction solar cells.

PubMed

Hussain, Shahzada Qamar; Oh, Woong-Kyo; Kim, Sunbo; Ahn, Shihyun; Le, Anh Huy Tuan; Park, Hyeongsik; Lee, Youngseok; Dao, Vinh Ai; Velumani, S; Yi, Junsin

2014-12-01

Pulsed DC magnetron sputtered indium tin oxide (ITO) films deposited on glass substrates with lowest resistivity of 2.62 x 10(-4) Ω x cm and high transmittance of about 89% in the visible wavelength region. We report the enhancement of ITO work function (Φ(ITO)) by the variation of oxygen (O2) flow rate and N2O surface plasma treatment. The Φ(ITO) increased from 4.43 to 4.56 eV with the increase in O2 flow rate from 0 to 4 sccm while surface treatment of N2O plasma further enhanced the ITO work function to 4.65 eV. The crystallinity of the ITO films improved with increasing O2 flow rate, as revealed by XRD analysis. The ITO work function was increased by the interfacial dipole resulting from the surface rich in O- ions and by the dipole moment formed at the ITO surface during N2O plasma treatment. The ITO films with high work functions can be used to modify the front barrier height in heterojunction with intrinsic thin layer (HIT) solar cells.

Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes

NASA Astrophysics Data System (ADS)

Vlahos, Vasilios; Booske, John H.; Morgan, Dane

2010-02-01

Microwave, x-ray, and radio-frequency radiation sources require a cathode emitting electrons into vacuum. Thermionic B-type dispenser cathodes consist of BaxOz coatings on tungsten (W), where the surface coatings lower the W work function and enhance electron emission. The new and promising class of scandate cathodes modifies the B-type surface through inclusion of Sc, and their superior emissive properties are also believed to stem from the formation of a low work function surface alloy. In order to better understand these cathode systems, density-functional theory (DFT)-based ab initio modeling is used to explore the stability and work function of BaxScyOz on W(001) monolayer-type surface structures. It is demonstrated how surface depolarization effects can be calculated easily using ab initio calculations and fitted to an analytic depolarization equation. This approach enables the rapid extraction of the complete depolarization curve (work function versus coverage relation) from relatively few DFT calculations, useful for understanding and characterizing the emitting properties of novel cathode materials. It is generally believed that the B-type cathode has some concentration of Ba-O dimers on the W surface, although their structure is not known. Calculations suggest that tilted Ba-O dimers are the stable dimer surface configuration and can explain the observed work function reduction corresponding to various dimer coverages. Tilted Ba-O dimers represent a new surface coating structure not previously proposed for the activated B-type cathode. The thermodynamically stable phase of Ba and O on the W surface was identified to be the Ba0.25O configuration, possessing a significantly lower Φ value than any of the Ba-O dimer configurations investigated. The identification of a more stable Ba0.25O phase implies that if Ba-O dimers cover the surface of emitting B-type cathodes, then a nonequilibrium steady state must dominate the emitting surface. The identification of a stable and low work function Ba0.25Sc0.25O structure suggests that addition of Sc to the B-type cathode surface could form this alloy structure under operating conditions, leading to improved cathode performance and stability. Detailed comparison to previous experimental results of BaxScyOz on W surface coatings are made to both validate the modeling and aid in interpretation of experimental data. The studies presented here demonstrate that ab initio methods are powerful for understanding the fundamental physics of electron emitting materials systems and can potentially aid in the development of improved cathodes.

Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

PubMed

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

PubMed Central

Ji, Yanjun; Du, Yujie; Wang, Meishan

2014-01-01

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

Positron states and annihilation characteristics of surface-trapped positrons at the oxidized Cu(110) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Olenga, Antoine; Weiss, A. H.

2013-03-01

The process by which oxide layers are formed on metal surfaces is still not well understood. In this work we present the results of theoretical studies of positron states and annihilation characteristics of surface-trapped positrons at the oxidized Cu(110) surface. An ab-initio investigation of stability and associated electronic properties of different adsorption phases of oxygen on Cu(110) has been performed on the basis of density functional theory and using DMOl3 code. The changes in the positron work function and the surface dipole moment when oxygen atoms occupy on-surface and sub-surface sites have been attributed to charge redistribution within the first two layers, buckling effects within each layer and interlayer expansion. The computed positron binding energy, positron surface state wave function, and annihilation probabilities of surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, elemental content, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data obtained from studies of oxidized transition metal surfaces using positron annihilation induced Auger electron spectroscopy. This work was supported in part by the National Science Foundation Grant DMR-0907679.

On thermophysical effects on the surface of functional nanostructured materials obtained with the application of femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Babenko, D. D.; Dmitriev, A. S.; Makarov, P. G.; Mikhailova, I. A.

2017-11-01

In recent years, a great scientific and practical interest is caused by functional energy surfaces, modified for certain technological problems. The urgency of the work is to develop promising technologies for thermal and nuclear power engineering, methods for converting solar energy, cooling low-current and high-current electronics devices, energy storage and transport systems on the basis of studying and developing new ways of creating and modifying the functional surfaces of heat exchange and other devices. Modified functional surfaces must have a number of new mechanical and thermophysical properties, including mechanical strength, a new surface morphology for controlling the processes of wetting and spreading working fluids on them, and have high efficiency from the viewpoint of thermohydrodynamic processes of flow and heat and mass transfer of working fluids to them. Among the various ways of modifying surfaces, recently, the method of surface exposure to femtosecond laser pulses (FLI) has become widespread. The technology of femtosecond laser surface treatment (FLPO) of solid materials has shown high efficiency, reliability, high productivity and a huge variety of modification methods. The paper presents new results on the study of thermophysical phenomena - the wetting and spreading of drops of various liquids, the study of the hysteresis of the contact angle, the study of evaporation and boiling processes on functional energy surfaces modified by femtosecond laser pulses. It is shown that in the majority of cases the presence of regular or stochastic nanostructures on the surface leads to a very strong change in the basic properties of the surface, which makes it possible to use such a technology to quickly and efficiently modify and obtain functional energy surfaces for certain predetermined purposes.

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

NASA Astrophysics Data System (ADS)

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

1983-07-01

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

Exploring the work function variability and structural stability of VO2(1 1 0) surface upon noble metal (Ag, Au, Pt) adsorption and incorporation

NASA Astrophysics Data System (ADS)

Chen, Lanli; Cui, Yuanyuan; Shi, Siqi; Luo, Hongjie; Gao, Yanfeng

2018-08-01

Vanadium dioxide (VO2) has attracted great attention, with scientific and technological advances over the past few decades due to its reversible metal-insulator transition at 340 K. However, the high phase transition temperature (Tc) of VO2 limits its practical applications. Our first-principles calculations show that VO2(1 1 0) surfaces with adsorbed noble metals (Ag, Au, Pt) exhibit a lower work function compared with the clean surface and further induces a lower Tc due to charge transfer from the noble metals to the VO2(1 1 0) surface. However, the work functions of the VO2(1 1 0) surfaces after the incorporation of noble metals are higher than that of the clean surface. In addition, the results of formation energies of various configurations show that the VO2(1 1 0) surface with the adsorption and incorporation of Ag is energetically more favorable than those with Au and Pt. Therefore, it may be concluded that the adsorption and incorporation of noble metals can not only tailor the work function of VO2, in turn realizing the rational tuning of Tc of VO2, but also stabilize the structures of VO2 thin films. These results provide guidance for further exploration of VO2-based optical switching devices and smart windows.

Work Function of Oxide Ultrathin Films on the Ag(100) Surface.

PubMed

Sementa, Luca; Barcaro, Giovanni; Negreiros, Fabio R; Thomas, Iorwerth O; Netzer, Falko P; Ferrari, Anna Maria; Fortunelli, Alessandro

2012-02-14

Theoretical calculations of the work function of monolayer (ML) and bilayer (BL) oxide films on the Ag(100) surface are reported and analyzed as a function of the nature of the oxide for first-row transition metals. The contributions due to charge compression, charge transfer and rumpling are singled out. It is found that the presence of empty d-orbitals in the oxide metal can entail a charge flow from the Ag(100) surface to the oxide film which counteracts the decrease in the work function due to charge compression. This flow can also depend on the thickness of the film and be reduced in passing from ML to BL systems. A regular trend is observed along first-row transition metals, exhibiting a maximum for CuO, in which the charge flow to the oxide is so strong as to reverse the direction of rumpling. A simple protocol to estimate separately the contribution due to charge compression is discussed, and the difference between the work function of the bare metal surface and a Pauling-like electronegativity of the free oxide slabs is used as a descriptor quantity to predict the direction of charge transfer.

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

PubMed

Vega, Lorena; Ruvireta, Judit; Viñes, Francesc; Illas, Francesc

2018-01-09

The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided.

Nano-scale investigations of electric-dipole-layer enhanced field and thermionic emission from high current density cathodes

NASA Astrophysics Data System (ADS)

Vlahos, Vasilios

Cesium iodide coated graphitic fibers and scandate cathodes are two important electron emission technologies. The coated fibers are utilized as field emitters for high power microwave sources. The scandate cathodes are promising thermionic cathode materials for pulsed power vacuum electron devices. This work attempts to understand the fundamental physical and chemical relationships between the atomic structure of the emitting cathode surfaces and the superior emission characteristics of these cathodes. Ab initio computational modeling in conjunction with experimental investigations was performed on coated fiber cathodes to understand the origin of their very low turn on electric field, which can be reduced by as much as ten-fold compared to uncoated fibers. Copious amounts of cesium and oxygen were found co-localized on the fiber, but no iodine was detected on the surface. Additional ab initio studies confirmed that cesium oxide dimers could lower the work function significantly. Surface cesium oxide dipoles are therefore proposed as the source of the observed reduction in the turn on electric field. It is also proposed that emission may be further enhanced by secondary electrons from cesium oxide during operation. Thermal conditioning of the coated cathode may be a mechanism by which surface cesium iodide is converted into cesium oxide, promoting the depletion of iodine by formation of volatile gas. Ab initio modeling was also utilized to investigate the stability and work functions of scandate structures. The work demonstrated that monolayer barium-scandium-oxygen surface structures on tungsten can dramatically lower the work function of the underlying tungsten substrate from 4.6 eV down to 1.16 eV, by the formation of multiple surface dipoles. On the basis of this work, we conclude that high temperature kinetics force conventional dispenser cathodes (barium-oxygen monolayers on tungsten) to operate in a non-equilibrium compositional steady state with higher than optimal work functions of ˜2 eV. We hypothesize that scandium enables the barium-oxygen surface monolayer kinetics to access a more thermodynamically stable phase with reported work functions as low as ˜1.3 eV.

Work function measurements during plasma exposition at conditions relevant in negative ion sources for the ITER neutral beam injection.

PubMed

Gutser, R; Wimmer, C; Fantz, U

2011-02-01

Cesium seeded sources for surface generated negative hydrogen ions are major components of neutral beam injection systems in future large-scale fusion experiments such as ITER. The stability and delivered current density depend highly on the work function during vacuum and plasma phases of the ion source. One of the most important quantities that affect the source performance is the work function. A modified photocurrent method was developed to measure the temporal behavior of the work function during and after cesium evaporation. The investigation of cesium exposed Mo and MoLa samples under ITER negative hydrogen ion based neutral beam injection relevant surface and plasma conditions showed the influence of impurities which result in a fast degradation when the plasma exposure or the cesium flux onto the sample is stopped. A minimum work function close to that of bulk cesium was obtained under the influence of the plasma exposition, while a significantly higher work function was observed under ITER-like vacuum conditions.

Application of response surface techniques to helicopter rotor blade optimization procedure

NASA Technical Reports Server (NTRS)

Henderson, Joseph Lynn; Walsh, Joanne L.; Young, Katherine C.

1995-01-01

In multidisciplinary optimization problems, response surface techniques can be used to replace the complex analyses that define the objective function and/or constraints with simple functions, typically polynomials. In this work a response surface is applied to the design optimization of a helicopter rotor blade. In previous work, this problem has been formulated with a multilevel approach. Here, the response surface takes advantage of this decomposition and is used to replace the lower level, a structural optimization of the blade. Problems that were encountered and important considerations in applying the response surface are discussed. Preliminary results are also presented that illustrate the benefits of using the response surface.

Silver nanoparticles with tunable work functions

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

Wang, Pangpang, E-mail: pangpang@molecular-device.kyushu-u.ac.jp; Tanaka, Daisuke; Ryuzaki, Sou

To improve the efficiencies of electronic devices, materials with variable work functions are required to decrease the energy level differences at the interfaces between working layers. Here, we report a method to obtain silver nanoparticles with tunable work functions, which have the same silver core of 5 nm in diameter and are capped by myristates and 1-octanethoilates self-assembled monolayers, respectively. The silver nanoparticles capped by organic molecules can form a uniform two-dimensional sheet at air-water interface, and the sheet can be transferred on various hydrophobic substrates. The surface potential of the two-dimensional nanoparticle sheet was measured in terms of Kelvin probemore » force microscopy, and the work function of the sheet was then calculated from the surface potential value by comparing with a reference material. The exchange of the capping molecules results in a work function change of approximately 150–250 meV without affecting their hydrophobicity. We systematically discussed the origin of the work function difference and found it should come mainly from the anchor groups of the ligand molecules. The organic molecule capped nanoparticles with tunable work functions have a potential for the applications in organic electronic devices.« less

Surface studies of barium and barium oxide on tungsten and its application to understanding the mechanism of operation of an impregnated tungsten cathode

NASA Technical Reports Server (NTRS)

Forman, R.

1976-01-01

Surface studies have been made of multilayer and monolayer films of barium and barium oxide on a tungsten substrate. The purpose of the investigation was to synthesize the surface conditions that exist on an activated impregnated tungsten cathode and obtain a better understanding of the mechanism of operation of such cathodes. The techniques employed in these measurements were Auger spectroscopy and work-function measurements. The results of this study show that the surface of an impregnated cathode is identical to that observed for a synthesized monolayer or partial monolayer of barium on oxidized tungsten by evaluating Auger spectra and work-function measurements. Data obtained from desorption studies of barium monolayers on a tungsten substrate in conjunction with Auger and work-function results have been interpreted to show that throughout most of its life an impreganated cathode has a partial monolayer, rather than a monolayer, of barium on its surface.

First principles calculations on the influence of solute elements and chlorine adsorption on the anodic corrosion behavior of Mg (0001) surface

NASA Astrophysics Data System (ADS)

Luo, Zhe; Zhu, Hong; Ying, Tao; Li, Dejiang; Zeng, Xiaoqin

2018-06-01

The influences of solute atoms (Li, Al, Mn, Zn, Fe, Ni, Cu, Y, Zr) and Cl adsorption on the anodic corrosion performance on Mg (0001) surface have been investigated based on first-principles calculations, which might be useful for the design of corrosion-resistant Mg alloys. Work function and local electrode potential shift are chosen as descriptors since they quantify the barrier for charge transfer and anodic stability. We found that at 25% surface doping rate, Y decreased the work function of Mg, while the impact of remaining doping elements on the work function of Mg was trivial due to the small surface dipole moment change. The adsorption of Cl destabilized the Mg atoms at surface by weakening the bonding between surface Mg atoms. We find that a stronger hybridization of d orbits of alloying elements (e.g. Zr) with the orbits of Mg can greatly increase the local electrode potential,which even overbalances the negative effect introduced by Cl adsorbates and hence improves the corrosion resistance of Mg alloys.

Ab initio investigation of the surface properties of dispenser B-type and scandate thermionic emission cathodes

NASA Astrophysics Data System (ADS)

Vlahos, Vasilios; Lee, Yueh-Lin; Booske, John H.; Morgan, Dane; Turek, Ladislav; Kirshner, Mark; Kowalczyk, Richard; Wilsen, Craig

2009-05-01

Scandate cathodes (BaxScyOz on W) are important thermionic electron emission materials whose emission mechanism remains unclear. Ab initio modeling is used to investigate the surface properties of both scandate and traditional B-type (Ba-O on W) cathodes. We demonstrate that the Ba-O dipole surface structure believed to be present in active B-type cathodes is not thermodynamically stable, suggesting that a nonequilibrium steady state dominates the active cathode's surface structure. We identify a stable, low work function BaxScyOz surface structure, which may be responsible for some scandate cathode properties and demonstrate that multicomponent surface coatings can lower cathode work functions.

Effects of argon sputtering and UV-ozone radiation on the physico-chemical surface properties of ITO

NASA Astrophysics Data System (ADS)

Che, Hui; El Bouanani, M.

2018-01-01

X-ray photoelectron spectroscopy (XPS) and Ultraviolet Photoelectron Spectroscopy (UPS) were used to evaluate and determine the effects of 1 KeV Ar+ irradiation (sputtering) on the surface chemical composition and work function of Indium Thin Oxide (ITO). While Ar+ sputtering removes carbon-based surface contaminants, it also modifies the Sn-rich surface of ITO and leads to a reduction of the oxidation state of Sn from Sn4+ to Sn2+. The decrease in the work function of ITO is directly correlated to the decrease of Sn atomic concentration in the Sn-rich top surface layer and the reduction of the oxidation state of surface Sn.

Enhancing the accuracy of the Fowler method for monitoring non-constant work functions

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

Friedl, R., E-mail: roland.friedl@physik.uni-augsburg.de

2016-04-15

The Fowler method is a prominent non-invasive technique to determine the absolute work function of a surface based on the photoelectric effect. The evaluation procedure relies on the correlation of the photocurrent with the incident photon energy hν which is mainly dependent on the surface work function χ. Applying Fowler’s theory of the photocurrent, the measurements can be fitted by the theoretical curve near the threshold hν⪆χ yielding the work function χ and a parameter A. The straightforward experimental implementation of the Fowler method is to use several particular photon energies, e.g. via interference filters. However, with a realization likemore » that the restriction hν ≈ χ can easily be violated, especially when the work function of the material is decreasing during the measurements as, for instance, with coating or adsorption processes. This can lead to an overestimation of the evaluated work function value of typically some 0.1 eV, reaching up to more than 0.5 eV in an unfavorable case. A detailed analysis of the Fowler theory now reveals the background of that effect and shows that the fit-parameter A can be used to assess the accuracy of the determined value of χ conveniently during the measurements. Moreover, a scheme is introduced to quantify a potential overestimation and to perform a correction to χ to a certain extent. The issues are demonstrated exemplarily at the monitoring of the work function reduction of a stainless steel sample surface due to caesiation.« less

Efficiency of Cs-free materials for negative ion production in H2 and D2 plasmas

NASA Astrophysics Data System (ADS)

Friedl, R.; Kurutz, U.; Fantz, U.

2017-08-01

High power negative ion sources use caesium to reduce the work function of the converter surface which significantly increases the negative ion yield. Caesium, however, is a very reactive alkali-metal and shows complex redistribution dynamics in consequence of plasma-surface-interaction. Thus, maintaining a stable and homogenous low work function surface is a demanding task, which is not easily compatible with the RAMI issues (reliability, availability, maintainability, inspectability) for a future DEMO fusion reactor. Hence, Cs-free alternative materials for efficient negative ion formation are desirable. At the laboratory experiment HOMER materials which are referred to as promising are investigated under identical and ion source relevant parameters: the refractory metals Ta and W, non-doped and boron-doped diamond as well as materials with inherent low work function (lanthanum-doped molybdenum, MoLa and lanthanum hexaboride, LaB6). The results are compared to the effect of in-situ caesiation, which at HOMER leads to a maximal increase of the negative ion density by a factor of 2.5. Among the examined samples low work function materials are most efficient. In particular, MoLa leads to an increase of almost 50 % compared to pure volume formation. The difference to a caesiated surface can be attributed to the still higher work function of MoLa, which is expected to be slightly below 3 eV. Using deuterium instead of hydrogen leads to increased atomic and positive ion densities, while comparable negative ion densities are achieved. In contrast to the low work function materials, bulk samples of the refractory metals as well as carbon based materials have no enhancing effect on H-, where the latter materials furthermore show severe erosion due to the hydrogen plasma.

Early stages of Cs adsorption mechanism for GaAs nanowire surface

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu

2018-03-01

In this study, the adsorption mechanism of Cs adatoms on the (100) surface of GaAs nanowire with [0001] growth direction is investigated utilizing first principles method based on density function theory. The adsorption energy, work function, atomic structure and electronic property of clean surface and Cs-covered surfaces with different coverage are discussed. Results show that when only one Cs is adsorbed on the surface, the most favorable adsorption site is BGa-As. With increasing Cs coverage, work function gradually decreases and gets its minimum at 0.75 ML, then rises slightly when Cs coverage comes to 1 ML, indicating the existence of 'Cs-kill' phenomenon. According to further analysis, Cs activation process can effectively reduce the work function due to the formation of a downward band bending region and surface dipole moment directing from Cs adatom to the surface. As Cs coverage increases, the conduction band minimum and valence band maximum both shift towards lower energy side, contributed by the orbital hybridization between Cs-5s, Cs-5p states and Ga-4p, As-4s, As-4p states near Fermi level. The theoretical calculations and analysis in this study can improve the Cs activation technology for negative electron affinity optoelectronic devices based on GaAs nanowires, and also provide a reference for the further Cs/O or Cs/NF3 activation process.

Quantum size effects on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Gao, D.; Ray, A. K.

2007-01-01

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m2. Quantum size effects are found to be more pronounced in work functions than in surface energies.

Cooptimization of Adhesion and Power Conversion Efficiency of Organic Solar Cells by Controlling Surface Energy of Buffer Layers.

PubMed

Lee, Inhwa; Noh, Jonghyeon; Lee, Jung-Yong; Kim, Taek-Soo

2017-10-25

Here, we demonstrate the cooptimization of the interfacial fracture energy and power conversion efficiency (PCE) of poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT)-based organic solar cells (OSCs) by surface treatments of the buffer layer. The investigated surface treatments of the buffer layer simultaneously changed the crack path and interfacial fracture energy of OSCs under mechanical stress and the work function of the buffer layer. To investigate the effects of surface treatments, the work of adhesion values were calculated and matched with the experimental results based on the Owens-Wendt model. Subsequently, we fabricated OSCs on surface-treated buffer layers. In particular, ZnO layers treated with poly[(9,9-bis(3'-(N,N-dimethylamino)propyl)-2,7-fluorene)-alt-2,7-(9,9-dioctylfluorene)] (PFN) simultaneously satisfied the high mechanical reliability and PCE of OSCs by achieving high work of adhesion and optimized work function.

Postadsorption Work Function Tuning via Hydrogen Pressure Control

PubMed Central

2015-01-01

The work function of metal substrates can be easily tuned, for instance, by adsorbing layers of molecular electron donors and acceptors. In this work, we discuss the possibility of changing the donor/acceptor mixing ratio reversibly after adsorption by choosing a donor/acceptor pair that is coupled via a redox reaction and that is in equilibrium with a surrounding gas phase. We discuss such a situation for the example of tetrafluoro-1,4-benzenediol (TFBD)/tetrafluoro-1,4-benzoquinone (TFBQ), adsorbed on Cu(111) and Ag(111) surfaces. We use density functional theory and ab initio thermodynamics to show that arbitrary TFBD/TFBQ mixing ratios can be set using hydrogen pressures attainable in low to ultrahigh vacuum. Adjusting the mixing ratio allows modifying the work function over a range of about 1 eV. Finally, we contrast single-species submonolayers with mixed layers to discuss why the resulting inhomogeneities in the electrostatic energy above the surface have different impacts on the interfacial level alignment and the work function. PMID:26692915

Sintered wire cathode

DOEpatents

Falce, Louis R [San Jose, CA; Ives, R Lawrence [Saratoga, CA

2009-06-09

A porous cathode structure is fabricated from a plurality of wires which are placed in proximity to each other in elevated temperature and pressure for a sintering time. The sintering process produces the porous cathode structure which may be divided into a plurality of individual porous cathodes, one of which may be placed into a dispenser cathode support which includes a cavity for containing a work function reduction material such as BaO, CaO, and Al.sub.2O.sub.3. The work function reduction material migrates through the pores of the porous cathode from a work replenishment surface adjacent to the cavity of the dispenser cathode support to an emitting cathode surface, thereby providing a dispenser cathode which has a uniform work function and therefore a uniform electron emission.

Study of Cs/NF3 adsorption on GaN (0 0 1) surface

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Kong, Yike

2017-03-01

To investigate the optoelectronics properties of Cs/NF3 adsorption on GaN (0 0 1) photocathode surface, different adsorption models of Cs-only, Cs/O, Cs/NF3 adsorption on GaN clean surface were established, respectively. Atomic structures, work function, adsorption energy, E-Mulliken charge distribution, density of states and optical properties of all these adsorption systems were calculated using first principles. Compared with Cs/O co-adsorption, Cs/NF3 co-adsorption show better stability and more decline of work function, which is more beneficial for photoemission efficiency. Besides, surface band structures of Cs/NF3 co-adsorption system exhibit metal properties, implying good conductivity. Meanwhile, near valence band minimum of Cs/NF3 co-adsorption system, more acceptor levels emerges to form a p-type emission surface, which is conductive to the escape of photoelectrons. In addition, imaginary part of dielectric function curve and absorption curve of Cs/NF3 co-adsorption system both move towards lower energy side. This work can direct the optimization of activation process of NEA GaN photocathode.

An organic surface modifier to produce a high work function transparent electrode for high performance polymer solar cells.

PubMed

Choi, Hyosung; Kim, Hak-Beom; Ko, Seo-Jin; Kim, Jin Young; Heeger, Alan J

2015-02-04

Modification of an ITO electrode with small-molecule organic surface modifier, 4-chloro-benzoic acid (CBA), via a simple spin-coating method produces a high-work-function electrode with high transparency and a hydrophobic surface. As an alternative to PEDOT:PSS, CBA modification achieves efficiency enhancement up to 8.5%, which is attributed to enhanced light absorption within the active layer and smooth hole transport from the active layer to the anode. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structure and stability of CaH 2 surfaces: on the possibility of electron-rich surfaces in metal hydrides for catalysis

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

Ong, Phuong-Vu; Johnson, Lewis E.; Hosono, Hideo

Structure, thermodynamic stability, and electronic properties of CaH 2 surfaces in (001),(110), and (111) crystallographic orientations are investigated using ab initio modeling. We show that stoichiometric surfaces terminated with a hydrogen atomic plane are the most energetically favorable and discuss properties of hydrogen vacancies (VH) at these surfaces. The average calculated work function of the most stable pristine surfaces (~5.2 eV) is in agree-ment with experimental data for powder samples. Neutral hydrogen vacancies host localized electrons and induce defect states in the band gap, thereby shifting the effective work function to much lower values of ~2.7 eV. Surface VH aremore » predicted to aggregate into dimers and form electron-rich centers (e -)Ca 2+(e -) stable to over 800 K. These results suggest that hydrogen-deficient surfaces of CaH 2 can host a large concentration of localized electrons and, thus, give rise to new catalytic functionalities involving electron transfer between the surface, catalysts supported on it, and reacting species.« less

The electronic structures and work functions of (100) surface of typical binary and doped REB6 single crystals

NASA Astrophysics Data System (ADS)

Liu, Hongliang; Zhang, Xin; Xiao, Yixin; Zhang, Jiuxing

2018-03-01

The density function theory been used to calculate the electronic structures of binary and doped rare earth hexaborides (REB6), which exhibits the large density of states (DOS) near Fermi level. The d orbital elections of RE element contribute the electronic states of election emission near the Fermi level, which imply that the REB6 (RE = La, Ce, Gd) with wide distribution of high density d orbital electrons could provide a lower work function and excellent emission properties. Doping RE elements into binary REB6 can adjust DOS and the position of the Fermi energy level. The calculated work functions of considered REB6 (100) surface show that the REB6 (RE = La, Ce, Gd) have lower work function and doping RE elements with active d orbital electrons can significantly reduce work function of binary REB6. The thermionic emission test results are basically accordant with the calculated value, proving the first principles calculation could provide a good theoretical guidance for the study of electron emission properties of REB6.

Surface reconstruction of InAs (001) depending on the pressure and temperature examined by density functional thermodynamics.

PubMed

Yeu, In Won; Park, Jaehong; Han, Gyuseung; Hwang, Cheol Seong; Choi, Jung-Hae

2017-09-06

A detailed understanding of the atomic configuration of the compound semiconductor surface, especially after reconstruction, is very important for the device fabrication and performance. While there have been numerous experimental studies using the scanning probe techniques, further theoretical studies on surface reconstruction are necessary to promote the clear understanding of the origins and development of such subtle surface structures. In this work, therefore, a pressure-temperature surface reconstruction diagram was constructed for the model case of the InAs (001) surface considering both the vibrational entropy and configurational entropy based on the density functional theory. Notably, the equilibrium fraction of various reconstructions was determined as a function of the pressure and temperature, not as a function of the chemical potential, which largely facilitated the direct comparison with the experiments. By taking into account the entropy effects, the coexistence of the multiple reconstructions and the fractional change of each reconstruction by the thermodynamic condition were predicted and were in agreement with the previous experimental observations. This work provides the community with a useful framework for such type of theoretical studies.

Orientation dependent ionization potential of In2O3: a natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.

PubMed

Hohmann, Mareike V; Ágoston, Péter; Wachau, André; Bayer, Thorsten J M; Brötz, Joachim; Albe, Karsten; Klein, Andreas

2011-08-24

The ionization potentials of In(2)O(3) films grown epitaxially by magnetron sputtering on Y-stabilized ZrO(2) substrates with (100) and (111) surface orientation are determined using photoelectron spectroscopy. Epitaxial growth is verified using x-ray diffraction. The observed ionization potentials, which directly affect the work functions, are in good agreement with ab initio calculations using density functional theory. While the (111) surface exhibits a stable surface termination with an ionization potential of ∼ 7.0 eV, the surface termination and the ionization potential of the (100) surface depend strongly on the oxygen chemical potential. With the given deposition conditions an ionization potential of ∼ 7.7 eV is obtained, which is attributed to a surface termination stabilized by oxygen dimers. This orientation dependence also explains the lower ionization potentials observed for In(2)O(3) compared to Sn-doped In(2)O(3) (ITO) (Klein et al 2009 Thin Solid Films 518 1197-203). Due to the orientation dependent ionization potential, a polycrystalline ITO film will exhibit a laterally varying work function, which results in an inhomogeneous charge injection into organic semiconductors when used as electrode material. The variation of work function will become even more pronounced when oxygen plasma or UV-ozone treatments are performed, as an oxidation of the surface is only possible for the (100) surface. The influence of the deposition technique on the formation of stable surface terminations is also discussed. © 2011 IOP Publishing Ltd

Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface

PubMed Central

Zhang, Tian; Ma, Zhongyun; Wang, Linjun; Xi, Jinyang; Shuai, Zhigang

2014-01-01

Double-docking self-assembled monolayers (DDSAMs), namely self-assembled monolayers (SAMs) formed by molecules possessing two docking groups, provide great flexibility to tune the work function of metal electrodes and the tunnelling barrier between metal electrodes and the SAMs, and thus offer promising applications in both organic and molecular electronics. Based on the dispersion-corrected density functional theory (DFT) in comparison with conventional DFT, we carry out a systematic investigation on the dual configurations of a series of DDSAMs on an Au(111) surface. Through analysing the interface electronic structures, we obtain the relationship between single molecular properties and the SAM-induced work-function modification as well as the level alignment between the metal Fermi level and molecular frontier states. The two possible conformations of one type of DDSAM on a metal surface reveal a strong difference in the work-function modification and the electron/hole tunnelling barriers. Fermi-level pinning is found to be a key factor to understand the interface electronic properties. PMID:24615153

Coverage dependent work function of graphene on a Cu(111) substrate with intercalated alkali metals

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

Cook, Brandon G.; Russakoff, Arthur; Varga, Kalman

2015-05-26

Using first-principles calculations, it is shown that the work function of graphene on copper can be adjusted by varying the concentration of intercalated alkali metals. Using density functional theory, we calculate the modulation of work function when Li, Na, or K are intercalated between graphene and a Cu(111) surface. Furthermore, the physical origins of the change in work function are explained in terms of phenomenological models accounting for the formation and depolarization of interfacial dipoles and the shift in the Fermi-level induced via charge transfer.

Surface states and annihilation characteristics of positrons trapped at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-06-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Oxidation of the Cu(100) surface has been studied by performing an ab-initio investigation of the stability and electronic structure of the Cu(100) missing row reconstructed surface at various on-surface and subsurface oxygen coverages ranging from 0.5 to 1.5 monolayers using density functional theory (DFT). All studied structures have been found to be energetically more favorable as compared to structures formed by purely on-surface oxygen adsorption. The observed decrease in the positron work function when oxygen atoms occupy on-surface and subsurface sites has been attributed to a significant charge redistribution within the first two layers, buckling effects within each layer and an interlayer expansion. The computed positron binding energy, positron surface state wave function, and annihilation probabilities of the surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). The results presented provide an explanation for the changes observed in the probability of annihilation of surface trapped positrons with Cu 3p core-level electrons as a function of annealing temperature.

Recent progress of atomic layer deposition on polymeric materials.

PubMed

Guo, Hong Chen; Ye, Enyi; Li, Zibiao; Han, Ming-Yong; Loh, Xian Jun

2017-01-01

As a very promising surface coating technology, atomic layer deposition (ALD) can be used to modify the surfaces of polymeric materials for improving their functions and expanding their application areas. Polymeric materials vary in surface functional groups (number and type), surface morphology and internal structure, and thus ALD deposition conditions that typically work on a normal solid surface, usually do not work on a polymeric material surface. To date, a large variety of research has been carried out to investigate ALD deposition on various polymeric materials. This paper aims to provide an in-depth review of ALD deposition on polymeric materials and its applications. Through this review, we will provide a better understanding of surface chemistry and reaction mechanism for controlled surface modification of polymeric materials by ALD. The integrated knowledge can aid in devising an improved way in the reaction between reactant precursors and polymer functional groups/polymer backbones, which will in turn open new opportunities in processing ALD materials for better inorganic/organic film integration and potential applications. Copyright © 2016 Elsevier B.V. All rights reserved.

First principles study of hydroxyapatite surface

NASA Astrophysics Data System (ADS)

Slepko, Alexander; Demkov, Alexander A.

2013-07-01

The biomineral hydroxyapatite (HA) [Ca10(PO4)6(OH)2] is the main mineral constituent of mammal bone. We report a theoretical investigation of the HA surface. We identify the low energy surface orientations and stoichiometry under a variety of chemical environments. The surface most stable in the physiologically relevant OH-rich environment is the OH-terminated (1000) surface. We calculate the work function of HA and relate it to the surface composition. For the lowest energy OH-terminated surface we find the work function of 5.1 eV, in close agreement with the experimentally reported range of 4.7 eV-5.1 eV [V. S. Bystrov, E. Paramonova, Y. Dekhtyar, A. Katashev, A. Karlov, N. Polyaka, A. V. Bystrova, A. Patmalnieks, and A. L. Kholkin, J. Phys.: Condens. Matter 23, 065302 (2011), 10.1088/0953-8984/23/6/065302].

Negative ion source with hollow cathode discharge plasma

DOEpatents

Hershcovitch, Ady; Prelec, Krsto

1983-01-01

A negative ion source of the type where negative ions are formed by bombarding a low-work-function surface with positive ions and neutral particles from a plasma, wherein a highly ionized plasma is injected into an anode space containing the low-work-function surface. The plasma is formed by hollow cathode discharge and injected into the anode space along the magnetic field lines. Preferably, the negative ion source is of the magnetron type.

Engineering of Surface Functionality onto Polystyrene Microcarriers for the Attachment and Growth of Human Endothelial Cells

NASA Astrophysics Data System (ADS)

Xiong, Gordon M.; Foord, John S.; Griffiths, Jon-Paul; Parker, Emily M.; Moloney, Mark G.; Choong, Cleo

2014-08-01

This work reports the effects of introducing diverse chemical functionalities onto the surface of polystyrene microcarrier beads on their ability to function as injectable cell carriers. Cellular adhesion and proliferation, as well as cellular outgrowths from microcarrier surfaces, using human umbilical vein endothelial cells (HUVECs), were examined in detail. It was observed that initial cell adhesion appeared to be most significantly decreased by hydrophobicity, whilst cell proliferation appeared to be improved in most chemical functional groups over unmodified polystyrene. Overall, our study highlights the importance of surface chemistry in directing the growth and function of human endothelial cells.

Variable Lysozyme Transport Dynamics on Oxidatively Functionalized Polystyrene Films.

PubMed

Moringo, Nicholas A; Shen, Hao; Tauzin, Lawrence J; Wang, Wenxiao; Bishop, Logan D C; Landes, Christy F

2017-10-17

Tuning protein adsorption dynamics at polymeric interfaces is of great interest to many biomedical and material applications. Functionalization of polymer surfaces is a common method to introduce application-specific surface chemistries to a polymer interface. In this work, single-molecule fluorescence microscopy is utilized to determine the adsorption dynamics of lysozyme, a well-studied antibacterial protein, at the interface of polystyrene oxidized via UV exposure and oxygen plasma and functionalized by ligand grafting to produce varying degrees of surface hydrophilicity, surface roughness, and induced oxygen content. Single-molecule tracking indicates lysozyme loading capacities, and surface mobility at the polymer interface is hindered as a result of all functionalization techniques. Adsorption dynamics of lysozyme depend on the extent and the specificity of the oxygen functionalities introduced to the polystyrene surface. Hindered adsorption and mobility are dominated by hydrophobic effects attributed to water hydration layer formation at the functionalized polystyrene surfaces.

Electrokinetic pump

DOEpatents

Patel, Kamlesh D.

2007-11-20

A method for altering the surface properties of a particle bed. In application, the method pertains particularly to an electrokinetic pump configuration where nanoparticles are bonded to the surface of the stationary phase to alter the surface properties of the stationary phase including the surface area and/or the zeta potential and thus improve the efficiency and operating range of these pumps. By functionalizing the nanoparticles to change the zeta potential the electrokinetic pump is rendered capable of operating with working fluids having pH values that can range from 2-10 generally and acidic working fluids in particular. For applications in which the pump is intended to handle highly acidic solutions latex nanoparticles that are quaternary amine functionalized can be used.

Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study

NASA Astrophysics Data System (ADS)

Kwawu, Caroline R.; Tia, Richard; Adei, Evans; Dzade, Nelson Y.; Catlow, C. Richard A.; de Leeuw, Nora H.

2017-04-01

Metal clusters of both iron (Fe) and nickel (Ni) have been found in nature as active electro-catalytic sites, for example in the enzyme carbon mono-oxide dehydrogenase found in autotrophic organisms. Thus, surface modification of iron with nickel could improve the surface work function to enhance catalytic applications. The effects of surface modifications of iron by nickel on the structural and electronic properties have been studied using spin-polarised density functional theory calculations within the generalised gradient approximation. The thermodynamically preferred sites for Ni adsorption on the Fe (100), (110) and (111) surfaces have been studied at varying monolayer coverages (including 0.25 ML and 1 ML). The work function of the bare Fe surfaces is found to be of the order (100) ∼ (111) < (110) i.e. 3.80 eV ∼ 3.84 eV < 4.76 eV, which is consistent with earlier studies. The adsorption energies show that monolayer Ni deposition is thermodynamically favoured on the (100) and (111) surfaces, but not on the (110) surface. Expansion of the first interlayer spacing (d12) of all three Fe surfaces is observed upon Ni deposition with the extent of expansion decreasing in the order (111) > (110) > (100), i.e. 6.78% > 5.76% > 1.99%. The extent of relaxation is magnified on the stepped (111) surface (by 1.09% to 30.88%), where the Ni coordination number is highest at 7 compared to 5 on the (100) facet and 4 on the (110) facet. The Ni deposition changes the work functions of the various surfaces due to charge reordering illustrated by charge density plots, where the work function is reduced only on the (110) surface by 0.04 eV, 0.16 eV and 0.17 eV at 1 ML, 0.5 ML and 0.25 ML respectively, with a concomitant increase in the surface dipole (polarity). This result implies enhanced electron activity and electrochemical reactivity on the most stable and therefore frequently occurring Ni-doped (110) facet compared to the clean (110) facet, which has implications for the development of improved Fe electro-catalysts (for example for CO2 activation and reduction). These findings improve our understanding of the role of surface topology and stability on the extent of Ni interactions with Fe surfaces and the extent to which the Fe surface structures and properties are altered by the Ni deposition.

Negative ion source with hollow cathode discharge plasma

DOEpatents

Hershcovitch, A.; Prelec, K.

1980-12-12

A negative ion source of the type where negative ions are formed by bombarding a low-work-function surface with positive ions and neutral particles from a plasma, wherein a highly ionized plasma is injected into an anode space containing the low-work-function surface is described. The plasma is formed by hollow cathode discharge and injected into the anode space along the magnetic field lines. Preferably, the negative ion source is of the magnetron type.

Work function variation of MoS{sub 2} atomic layers grown with chemical vapor deposition: The effects of thickness and the adsorption of water/oxygen molecules

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

Kim, Jong Hun; Kim, Jae Hyeon; Park, Jeong Young, E-mail: peterlee@skku.edu, E-mail: jeongypark@kaist.ac.kr

2015-06-22

The electrical properties of two-dimensional atomic sheets exhibit remarkable dependences on layer thickness and surface chemistry. Here, we investigated the variation of the work function properties of MoS{sub 2} films prepared with chemical vapor deposition (CVD) on SiO{sub 2} substrates with the number of film layers. Wafer-scale CVD MoS{sub 2} films with 2, 4, and 12 layers were fabricated on SiO{sub 2}, and their properties were evaluated by using Raman and photoluminescence spectroscopies. In accordance with our X-ray photoelectron spectroscopy results, our Kelvin probe force microscopy investigation found that the surface potential of the MoS{sub 2} films increases by ∼0.15 eVmore » when the number of layers is increased from 2 to 12. Photoemission spectroscopy (PES) with in-situ annealing under ultra high vacuum conditions was used to directly demonstrate that this work function shift is associated with the screening effects of oxygen or water molecules adsorbed on the film surface. After annealing, it was found with PES that the surface potential decreases by ∼0.2 eV upon the removal of the adsorbed layers, which confirms that adsorbed species have a role in the variation in the work function.« less

Amorphous transparent conducting oxides in context: Work function survey, trends, and facile modification

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

Yeh, T. C.; Zhu, Q.; Buchholz, D. B.

2015-03-01

The work functions of various amorphous and crystalline transparent conducting oxides (TCO5) were measured using Kelvin probe. The films, made by pulsed laser deposition, exhibited varying work functions dependent on the composition and deposition parameters. Tin oxide showed the largest work functions of the oxides measured, while zinc oxide showed the lowest. Binary and ternary combinations of the basis TCOs showed intermediate work functions dependent on the endpoint components. Amorphous TCO5, important in OPV and other technological applications, exhibited similar work functions to their crystalline counterparts. UV/ozone treatment of TCOs temporarily increased the work function, consistent with proposed defect mechanismsmore » associated with near-surface changes in carrier content and Fermi level. Finally, a method for facile adjustment of the work function of commercial TCOs by atomic layer deposition (ALD) capping layers was presented, illustrated by the growth of zinc oxide layers on commercial crystalline ITO films.« less

Amorphous transparent conducting oxides in context: Work function survey, trends, and facile modification

NASA Astrophysics Data System (ADS)

Yeh, T. C.; Zhu, Q.; Buchholz, D. B.; Martinson, A. B.; Chang, R. P. H.; Mason, T. O.

2015-03-01

The work functions of various amorphous and crystalline transparent conducting oxides (TCOs) were measured using Kelvin probe. The films, made by pulsed laser deposition, exhibited varying work functions dependent on the composition and deposition parameters. Tin oxide showed the largest work functions of the oxides measured, while zinc oxide showed the lowest. Binary and ternary combinations of the basis TCOs showed intermediate work functions dependent on the endpoint components. Amorphous TCOs, important in OPV and other technological applications, exhibited similar work functions to their crystalline counterparts. UV/ozone treatment of TCOs temporarily increased the work function, consistent with proposed defect mechanisms associated with near-surface changes in carrier content and Fermi level. Finally, a method for facile adjustment of the work function of commercial TCOs by atomic layer deposition (ALD) capping layers was presented, illustrated by the growth of zinc oxide layers on commercial crystalline ITO films.

Approximate solution for the electronic density profile at the surface of jellium

NASA Astrophysics Data System (ADS)

Schmickler, Wolfgang; Henderson, Douglas

1984-09-01

A simple family of trial functions for the electronic density at the surface of jellium, which accounts for Friedel oscillations and incorporates the Budd-Vannimenus theorem, is proposed. The free parameters are determined by energy minimization. Model calculations give good results for the work function and for the induced surface charge in the presence of an external field.

An Ab Initio Full Potential Fully Relativistic Study of the (0001) Surface of Double Hexagonal Close Packed Americium*

NASA Astrophysics Data System (ADS)

Gao, Da; Ray, Asok

2007-03-01

The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of both bulk and the (0001) surface of dhcp Am with the 5f electrons primarily localized. Our results show that magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Quantum size effects are found to be more pronounced in work functions than in surface energies. *This work is supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy and the Welch Foundation, Houston, Texas.

Model of coordination melting of crystals and anisotropy of physical and chemical properties of the surface

NASA Astrophysics Data System (ADS)

Bokarev, Valery P.; Krasnikov, Gennady Ya

2018-02-01

Based on the evaluation of the properties of crystals, such as surface energy and its anisotropy, the surface melting temperature, the anisotropy of the work function of the electron, and the anisotropy of adsorption, were shown the advantages of the model of coordination melting (MCM) in calculating the surface properties of crystals. The model of coordination melting makes it possible to calculate with an acceptable accuracy the specific surface energy of the crystals, the anisotropy of the surface energy, the habit of the natural crystals, the temperature of surface melting of the crystal, the anisotropy of the electron work function and the anisotropy of the adhesive properties of single-crystal surfaces. The advantage of our model is the simplicity of evaluating the surface properties of the crystal based on the data given in the reference literature. In this case, there is no need for a complex mathematical tool, which is used in calculations using quantum chemistry or modeling by molecular dynamics.

Molecular and supramolecular control of the work function of an inorganic electrode with self-assembled monolayer of umbrella-shaped fullerene derivatives.

PubMed

Lacher, Sebastian; Matsuo, Yutaka; Nakamura, Eiichi

2011-10-26

The surface properties of inorganic substrates can be altered by coating with organic molecules, which may result in the improvement of the properties suitable for electronic or biological applications. This article reports a systematic experimental study on the influence of the molecular and supramolecular properties of umbrella-shaped penta(organo)[60]fullerene derivatives, and on the work function and the water contact angle of indium-tin oxide (ITO) and gold surfaces. We could relate these macroscopic characteristics to single-molecular level properties, such as ionization potential and molecular dipole. The results led us to conclude that the formation of a SAM of a polar compound generates an electronic field through intermolecular interaction of the molecular charges, and this field makes the overall dipole of the SAM much smaller than the one expected from the simple sum of the dipoles of all molecules in the SAM. This effect, which was called depolarization and previously discussed theoretically, is now quantitatively probed by experiments. The important physical properties in surface science such as work function, ionization potential, and water contact angles have been mutually correlated at the level of molecular structures and molecular orientations on the substrate surface. We also found that the SAMs on ITO and gold operate under the same principle except that the "push-back" effect operates specifically for gold. The study also illustrates the ability of the photoelectron yield spectroscopy technique to rapidly measure the work function of a SAM-covered substrate and the ionization potential value of a molecule on the surface.

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

Electronic and Optical Properties of Titanium Nitride Bulk and Surfaces from First Principles Calculations (Postprint)

DTIC Science & Technology

2015-11-18

thickness of the film, or substrate. In this work, we report calculations for titanium nitride ( TiN ), a promising material for plasmonic applications...stoichiometric bulk TiN , as well as of the TiN (100), TiN (110), and TiN (111) outermost surfaces. Density functional theory (DFT) and many-body GW methods...and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity

Electronic properties of functionalized (5,5) beryllium oxide nanotubes.

PubMed

Chigo Anota, Ernesto; Cocoletzi, Gregorio Hernández

2013-05-01

Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA) to deal with the exchange-correlation energies, and the base function with double polarization (DNP). The geometry optimization of both defects free and with point defects nanotubes is done applying the criterion of minimum energy. Six configurations are considered: The OH oriented toward the Be (on the surface and at the end), toward the O (on the surface and at the end) and placed at the nanotube ends. Simulation results show that the nanotube functionalization takes place at the nanotube ends with the BeO bond displaying hydrogen-like bridge bonds. Moreover the nanotube semiconductor behavior remains unchanged. The polarity is high (it shows a transition from covalent to ionic) favoring solvatation. On the other hand, the work function low value suggests this to be a good candidate for the device fabrication. When the nanotube contains surface point defects the work function is reduced which provides excellent possibilities for the use of this material in the electronic industry. Copyright © 2013 Elsevier Inc. All rights reserved.

Studies of high coverage oxidation of the Cu(100) surface using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2012-02-01

The study of oxidation of single crystal metal surfaces is important in understanding the corrosive and catalytic processes associated with thin film metal oxides. The structures formed on oxidized transition metal surfaces vary from simple adlayers of chemisorbed oxygen to more complex structures which result from the diffusion of oxygen into subsurface regions. In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Calculations are performed for various high coverage missing row structures ranging between 0.50 and 1.50 ML oxygen coverage. The results of calculations of positron binding energy, positron work function, and annihilation characteristics of surface trapped positrons with relevant core electrons as function of oxygen coverage are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES).

Investigation of argon ion sputtering on the secondary electron emission from gold samples

NASA Astrophysics Data System (ADS)

Yang, Jing; Cui, Wanzhao; Li, Yun; Xie, Guibai; Zhang, Na; Wang, Rui; Hu, Tiancun; Zhang, Hongtai

2016-09-01

Secondary electron (SE) yield, δ, is a very sensitive surface property. The values of δ often are not consistent for even identical materials. The influence of surface changes on the SE yield was investigated experimentally in this article. Argon ion sputtering was used to remove the contamination from the surface. Surface composition was monitored by X-ray photoelectron spectroscopy (XPS) and surface topography was scanned by scanning electron microscope (SEM) and atomic force microscope (AFM) before and after every sputtering. It was found that argon sputtering can remove contamination and roughen the surface. An ;equivalent work function; is presented in this thesis to establish the relationship between SE yield and surface properties. Argon ion sputtering of 1.5keV leads to a significant increase of so called ;work function; (from 3.7 eV to 6.0 eV), and a decrease of SE yield (from 2.01 to 1.54). These results provided a new insight into the influence of surface changes on the SE emission.

Negative-hydrogen-ion production from a nanoporous 12CaO • 7Al2O3 electride surface

NASA Astrophysics Data System (ADS)

Sasao, Mamiko; Moussaoui, Roba; Kogut, Dmitry; Ellis, James; Cartry, Gilles; Wada, Motoi; Tsumori, Katsuyoshi; Hosono, Hideo

2018-06-01

A high production rate of negative hydrogen ions (H‑) was observed from a nanoporous 12CaO • 7Al2O3 (C12A7) electride surface immersed in hydrogen/deuterium low-pressure plasmas. The target was negatively biased at 20–130 V, and the target surface was bombarded by H3 + ions from the plasma. The production rate was compared with that from a clean molybdenum surface. Using the pseudo-exponential work-function dependence of the H‑ production rate, the total H‑ yield from the C12A7 electride surface bombarded at 80 V was evaluated to be 25% of that from a cesiated molybdenum surface with the lowest work-function. The measured H‑ energy spectrum indicates that the major production mechanism is desorption by sputtering. This material has potential to be used as a production surface of cesium-free negative ion sources for accelerators, heating beams in nuclear fusion, and surface modification for industrial applications.

A generalized ligand-exchange strategy enabling sequential surface functionalization of colloidal nanocrystals.

PubMed

Dong, Angang; Ye, Xingchen; Chen, Jun; Kang, Yijin; Gordon, Thomas; Kikkawa, James M; Murray, Christopher B

2011-02-02

The ability to engineer surface properties of nanocrystals (NCs) is important for various applications, as many of the physical and chemical properties of nanoscale materials are strongly affected by the surface chemistry. Here, we report a facile ligand-exchange approach, which enables sequential surface functionalization and phase transfer of colloidal NCs while preserving the NC size and shape. Nitrosonium tetrafluoroborate (NOBF4) is used to replace the original organic ligands attached to the NC surface, stabilizing the NCs in various polar, hydrophilic media such as N,N-dimethylformamide for years, with no observed aggregation or precipitation. This approach is applicable to various NCs (metal oxides, metals, semiconductors, and dielectrics) of different sizes and shapes. The hydrophilic NCs obtained can subsequently be further functionalized using a variety of capping molecules, imparting different surface functionalization to NCs depending on the molecules employed. Our work provides a versatile ligand-exchange strategy for NC surface functionalization and represents an important step toward controllably engineering the surface properties of NCs.

Sensing the facet orientation in silver nano-plates using scanning Kelvin probe microscopy in air

NASA Astrophysics Data System (ADS)

Abdellatif, M. H.; Salerno, M.; Polovitsyn, Anatolii; Marras, Sergio; De Angelis, Francesco

2017-05-01

The work function of nano-materials is important for a full characterization of their electronic properties. Because the band alignment, band bending and electronic noise are very sensitive to work function fluctuations, the dependence of the work function of nano-scale crystals on facet orientation can be a critical issue in optimizing optoelectronic devices based on these materials. We used scanning Kelvin probe microscopy to assess the local work function on samples of silver nano-plates at sub-micrometric spatial resolution. With the appropriate choice of the substrate and based on statistical analysis, it was possible to distinguish the surface potential of the different facets of silver nano-plates even if the measurements were done in ambient conditions without the use of vacuum. A phenomenological model was used to calculate the differences of facet work function of the silver nano-plates and the corresponding shift in Fermi level. This theoretical prediction and the experimentally observed difference in surface potential on the silver nano-plates were in good agreement. Our results show the possibility to sense the nano-crystal facets by appropriate choice of the substrate in ambient conditions.

Electromagnetic Modeling, Optimization and Uncertainty Quantification for Antenna and Radar Systems Surfaces Scattering and Energy Absorption

DTIC Science & Technology

2017-03-06

design of antenna and radar systems, energy absorption and scattering by rough-surfaces. This work has lead to significant new methodologies , including...problems in the field of electromagnetic propagation and scattering, with applicability to design of antenna and radar systems, energy absorption...and scattering by rough-surfaces. This work has lead to significant new methodologies , including introduction of a certain Windowed Green Function

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

Li, H., E-mail: li-huanglong@mail.tsinghua.edu.cn; Gillen, R.; Robertson, J., E-mail: jr214@cam.ac.uk

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied.more » The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.« less

Computational design of nanoparticle drug delivery systems for selective targeting

NASA Astrophysics Data System (ADS)

Duncan, Gregg A.; Bevan, Michael A.

2015-09-01

Ligand-functionalized nanoparticles capable of selectively binding to diseased versus healthy cell populations are attractive for improved efficacy of nanoparticle-based drug and gene therapies. However, nanoparticles functionalized with high affinity targeting ligands may lead to undesired off-target binding to healthy cells. In this work, Monte Carlo simulations were used to quantitatively determine net surface interactions, binding valency, and selectivity between targeted nanoparticles and cell surfaces. Dissociation constant, KD, and target membrane protein density, ρR, are explored over a range representative of healthy and cancerous cell surfaces. Our findings show highly selective binding to diseased cell surfaces can be achieved with multiple, weaker affinity targeting ligands that can be further optimized by varying the targeting ligand density, ρL. Using the approach developed in this work, nanomedicines can be optimally designed for exclusively targeting diseased cells and tissues.Ligand-functionalized nanoparticles capable of selectively binding to diseased versus healthy cell populations are attractive for improved efficacy of nanoparticle-based drug and gene therapies. However, nanoparticles functionalized with high affinity targeting ligands may lead to undesired off-target binding to healthy cells. In this work, Monte Carlo simulations were used to quantitatively determine net surface interactions, binding valency, and selectivity between targeted nanoparticles and cell surfaces. Dissociation constant, KD, and target membrane protein density, ρR, are explored over a range representative of healthy and cancerous cell surfaces. Our findings show highly selective binding to diseased cell surfaces can be achieved with multiple, weaker affinity targeting ligands that can be further optimized by varying the targeting ligand density, ρL. Using the approach developed in this work, nanomedicines can be optimally designed for exclusively targeting diseased cells and tissues. Electronic supplementary information (ESI) available: Movie showing simulation renderings of targeted (ρL = 1820/μm2, KD = 120 μM) nanoparticle selective binding to cancer (ρR = 256/μm2) vs. healthy (ρR = 64/μm2) cell surfaces. Target membrane proteins have linear color scale depending on binding energy ranging from white when unbound (URL = 0) to red when tightly bound (URL = UM). See DOI: 10.1039/c5nr03691g

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Plasmon-mediated chemical surface functionalization at the nanoscale

NASA Astrophysics Data System (ADS)

Nguyen, Mai; Lamouri, Aazdine; Salameh, Chrystelle; Lévi, Georges; Grand, Johan; Boubekeur-Lecaque, Leïla; Mangeney, Claire; Félidj, Nordin

2016-04-01

Controlling the surface grafting of species at the nanoscale remains a major challenge, likely to generate many opportunities in materials science. In this work, we propose an original strategy for chemical surface functionalization at the nanoscale, taking advantage of localized surface plasmon (LSP) excitation. The surface functionalization is demonstrated through aryl film grafting (derived from a diazonium salt), covalently bonded at the surface of gold lithographic nanostripes. The aryl film is specifically grafted in areas of maximum near field enhancement, as confirmed by numerical calculation based on the discrete dipole approximation method. The energy of the incident light and the LSP wavelength are shown to be crucial parameters to monitor the aryl film thickness of up to ~30 nm. This robust and versatile strategy opens up exciting prospects for the nanoscale confinement of functional layers on surfaces, which should be particularly interesting for molecular sensing or nanooptics.Controlling the surface grafting of species at the nanoscale remains a major challenge, likely to generate many opportunities in materials science. In this work, we propose an original strategy for chemical surface functionalization at the nanoscale, taking advantage of localized surface plasmon (LSP) excitation. The surface functionalization is demonstrated through aryl film grafting (derived from a diazonium salt), covalently bonded at the surface of gold lithographic nanostripes. The aryl film is specifically grafted in areas of maximum near field enhancement, as confirmed by numerical calculation based on the discrete dipole approximation method. The energy of the incident light and the LSP wavelength are shown to be crucial parameters to monitor the aryl film thickness of up to ~30 nm. This robust and versatile strategy opens up exciting prospects for the nanoscale confinement of functional layers on surfaces, which should be particularly interesting for molecular sensing or nanooptics. Electronic supplementary information (ESI) available: Additional figures are displayed (from Fig. SI1-SI6) to illustrate the content of the paper, including the proposed mechanisms of diazonium-derived aryl film grafting, the AFM measurements of the aryl film thickness and the calculation by the DDA method. See DOI: 10.1039/C6NR00744A

SiSSR: Simultaneous subdivision surface registration for the quantification of cardiac function from computed tomography in canines.

PubMed

Vigneault, Davis M; Pourmorteza, Amir; Thomas, Marvin L; Bluemke, David A; Noble, J Alison

2018-05-01

Recent improvements in cardiac computed tomography (CCT) allow for whole-heart functional studies to be acquired at low radiation dose (<2mSv) and high-temporal resolution (<100ms) in a single heart beat. Although the extraction of regional functional information from these images is of great clinical interest, there is a paucity of research into the quantification of regional function from CCT, contrasting with the large body of work in echocardiography and cardiac MR. Here we present the Simultaneous Subdivision Surface Registration (SiSSR) method: a fast, semi-automated image analysis pipeline for quantifying regional function from contrast-enhanced CCT. For each of thirteen adult male canines, we construct an anatomical reference mesh representing the left ventricular (LV) endocardium, obviating the need for a template mesh to be manually sculpted and initialized. We treat this generated mesh as a Loop subdivision surface, and adapt a technique previously described in the context of 3-D echocardiography to register these surfaces to the endocardium efficiently across all cardiac frames simultaneously. Although previous work performs the registration at a single resolution, we observe that subdivision surfaces naturally suggest a multiresolution approach, leading to faster convergence and avoiding local minima. We additionally make two notable changes to the cost function of the optimization, explicitly encouraging plausible biological motion and high mesh quality. Finally, we calculate an accepted functional metric for CCT from the registered surfaces, and compare our results to an alternate state-of-the-art CCT method. Published by Elsevier B.V.

Surface chemical analysis and ab initio investigations of CsI coated C fiber cathodes for high power microwave sources

NASA Astrophysics Data System (ADS)

Vlahos, Vasilios; Morgan, Dane; LaCour, Matthew; Golby, Ken; Shiffler, Don; Booske, John H.

2010-02-01

CsI coated C fiber cathodes are promising electron emitters utilized in field emission applications. Ab initio calculations, in conjunction with experimental investigations on CsI-spray coated C fiber cathodes, were performed in order to better understand the origin of the low turn-on E-field obtained, as compared to uncoated C fibers. One possible mechanism for lowering the turn-on E-field is surface dipole layers reducing the work function. Ab initio modeling revealed that surface monolayers of Cs, CsI, Cs2O, and CsO are all capable of producing low work function C fiber cathodes (1 eV<Φ<1.5 eV), yielding a reduction in the turn-on E-field by as much as ten times, when compared to the bare fiber. Although a CsI-containing aqueous solution is spray deposited on the C fiber surface, energy dispersive x-ray spectroscopy and scanning auger microscopy measurements show coabsorption of Cs and I into the fiber interior and Cs and O on the fiber surface, with no surface I. It is therefore proposed that a cesium oxide (CsxOy) surface coating is responsible, at least in part, for the low turn E-field and superior emission characteristics of this type of fiber cathode. This CsxOy layer could be formed during preconditioning heating. CsxOy surface layers cannot only lower the fiber work function by the formation of surface dipoles (if they are thin enough) but may also enhance surface emission through their ability to emit secondary electrons due to a process of grazing electron impact. These multiple electron emission processes may explain the reported 10-100 fold reduction in the turn-on E-field of coated C fibers.

Exploring the nonequilibrium reactivity of molecules with platinum(111)

NASA Astrophysics Data System (ADS)

Dewitt, Kristin Marie

Various aspects of the nonequilibrium reactivity of several, catalytically important, small molecules with Pt(111)were explored. The effect of alkali metal promotion on the thermal chemistry and photochemistry of CH4,N 2, and CO2 was studied. Dissociative sticking coefficients for methane and ethane were measured as a function of gas temperature ( Tg) and surface temperature (Ts) using effusive molecular beam and angle-integrated gas dosing methods. Coupled with physisorbed complex microcanonical unimolecular rate theory these measurements provide a predictive understanding for the kinetics of these C-H bond activation reactions, i.e. allowing us to predict the sticking coefficient of CH 4 and C2H6 for any combination of T s and Tg. Work function thermal programmed desorption was used to examine the correlation between surface structure and surface work function for CH3Br and CO2. Preliminary two-photon photoemission and broad-band infrared-visible sum frequency generation experiments introduce these nonlinear spectroscopy techniques to the arsenal of surface characterization techniques available in our group. All of the disparate components of this work are tied together by one overall theme, developing an improved molecular-level understanding of the reaction dynamics of catalysis.

Significant vertical phase separation in solvent-vapor-annealed poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) composite films leading to better conductivity and work function for high-performance indium tin oxide-free optoelectronics.

PubMed

Yeo, Jun-Seok; Yun, Jin-Mun; Kim, Dong-Yu; Park, Sungjun; Kim, Seok-Soon; Yoon, Myung-Han; Kim, Tae-Wook; Na, Seok-In

2012-05-01

In the present study, a novel polar-solvent vapor annealing (PSVA) was used to induce a significant structural rearrangement in poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) films in order to improve their electrical conductivity and work function. The effects of polar-solvent vapor annealing on PEDOT:PSS were systematically compared with those of a conventional solvent additive method (SAM) and investigated in detail by analyzing the changes in conductivity, morphology, top and bottom surface composition, conformational PEDOT chains, and work function. The results confirmed that PSVA induces significant phase separation between excess PSS and PEDOT chains and a spontaneous formation of a highly enriched PSS layer on the top surface of the PEDOT:PSS polymer blend, which in turn leads to better 3-dimensional connections between the conducting PEDOT chains and higher work function. The resultant PSVA-treated PEDOT:PSS anode films exhibited a significantly enhanced conductivity of up to 1057 S cm(-1) and a tunable high work function of up to 5.35 eV. The PSVA-treated PEDOT:PSS films were employed as transparent anodes in polymer light-emitting diodes (PLEDs) and polymer solar cells (PSCs). The cell performances of organic optoelectronic devices with the PSVA-treated PEDOT:PSS anodes were further improved due to the significant vertical phase separation and the self-organized PSS top surface in PSVA-treated PEDOT:PSS films, which can increase the anode conductivity and work function and allow the direct formation of a functional buffer layer between the active layer and the polymeric electrode. The results of the present study will allow better use and understanding of polymeric-blend materials and will further advance the realization of high-performance indium tin oxide (ITO)-free organic electronics.

Laser surface structuring of AZ31 Mg alloy for controlled wettability.

PubMed

Gökhan Demir, Ali; Furlan, Valentina; Lecis, Nora; Previtali, Barbara

2014-06-01

Structured surfaces exhibit functional properties that can enhance the performance of a bioimplant in terms of biocompatibility, adhesion, or corrosion behavior. In order to tailor the surface property, chemical and physical methods can be used in a sequence of many steps. On the other hand, laser surface processing can provide a single step solution to achieve the designated surface function with the use of simpler equipment and high repeatability. This work provides the details on the surface structuring of AZ31, a biocompatible and biodegradable Mg alloy, by a single-step laser surface structuring based on remelting. The surfaces are characterized in terms of topography, chemistry, and physical integrity, as well as the effective change in the surface wetting behavior is demonstrated. The results imply a great potential in local or complete surface structuring of medical implants for functionalization by the flexible positioning of the laser beam.

Effect of functional groups on the crystallization of ferric oxides/oxyhydroxides in suspension environment

NASA Astrophysics Data System (ADS)

Zhou, Qiong; Albert, Olga; Deng, Hua; Yu, Xiao-Long; Cao, Yang; Li, Jian-Bao; Huang, Xin

2012-12-01

This paper investigated the effects of five kinds of Au surfaces terminated with and without functional groups on the crystallization of ferric oxides/oxyhydroxides in the suspension condition. Self-assembled monolayers (SAMs) were used to create hydroxyl (-OH), carboxyl (-COOH), amine (-NH2) and methyl (-CH3) functionalized surfaces, which proved to be of the same surface density. The immersion time of substrates in the Fe(OH)3 suspension was divided into two time portions. During the first period of 2 h, few ferric oxide/oxyhydroxide was deposited except that ɛ-Fe2O3 was detected on -NH2 surface. Crystallization for 10 h evidenced more kinds of iron compounds on the functional surfaces. Goethite and maghemite were noticed on four functional surfaces, and maghemite also grew on Au surface. Deposition of ɛ-Fe2O3 was found on -OH surface, while the growth of orthorhombic and hexagon FeOOH were indicated on -NH2 surface. Considering the wide existence of iron compounds in nature, our investigation is a precedent work to the study of iron biomineralization in the suspension area.

Potential energy distribution function and its application to the problem of evaporation

NASA Astrophysics Data System (ADS)

Gerasimov, D. N.; Yurin, E. I.

2017-10-01

Distribution function on potential energy in a strong correlated system can be calculated analytically. In an equilibrium system (for instance, in the bulk of the liquid) this distribution function depends only on temperature and mean potential energy, which can be found through the specific heat of vaporization. At the surface of the liquid this distribution function differs significantly, but its shape still satisfies analytical correlation. Distribution function on potential energy nearby the evaporation surface can be used instead of the work function of the atom of the liquid.

Thermal effects on electronic properties of CO/Pt(111) in water.

PubMed

Duan, Sai; Xu, Xin; Luo, Yi; Hermansson, Kersti; Tian, Zhong-Qun

2013-08-28

Structure and adsorption energy of carbon monoxide molecules adsorbed on the Pt(111) surfaces with various CO coverages in water as well as work function of the whole systems at room temperature of 298 K were studied by means of a hybrid method that combines classical molecular dynamics and density functional theory. We found that when the coverage of CO is around half monolayer, i.e. 50%, there is no obvious peak of the oxygen density profile appearing in the first water layer. This result reveals that, in this case, the external force applied to water molecules from the CO/Pt(111) surface almost vanishes as a result of the competitive adsorption between CO and water molecules on the Pt(111) surface. This coverage is also the critical point of the wetting/non-wetting conditions for the CO/Pt(111) surface. Averaged work function and adsorption energy from current simulations are consistent with those of previous studies, which show that thermal average is required for direct comparisons between theoretical predictions and experimental measurements. Meanwhile, the statistical behaviors of work function and adsorption energy at room temperature have also been calculated. The standard errors of the calculated work function for the water-CO/Pt(111) interfaces are around 0.6 eV at all CO coverages, while the standard error decreases from 1.29 to 0.05 eV as the CO coverage increases from 4% to 100% for the calculated adsorption energy. Moreover, the critical points for these electronic properties are the same as those for the wetting/non-wetting conditions. These findings provide a better understanding about the interfacial structure under specific adsorption conditions, which can have important applications on the structure of electric double layers and therefore offer a useful perspective for the design of the electrochemical catalysts.

GARP: a surface molecule of regulatory T cells that is involved in the regulatory function and TGF-β releasing.

PubMed

Sun, Liping; Jin, Hao; Li, Hui

2016-07-05

There are many molecules that define regulatory T cells (Tregs) phenotypically and functionally. Glycoprotein A repetitions predominant (GARP) is a transmembrane protein containing leucine rich repeats. Recently, GARP is found to express highly on the surface of activated Tregs. The combination of GARP and other surface molecules isolates Tregs with higher purity. Besides, GARP is a cell surface molecule of Tregs that maintains their regulatory function and homeosatsis. GARP has also been proved to promote the activation and secretion of transforming growth factor β (TGF-β). Moreover, its potential value in cancer immunotherapy is also discussed in this work.

Nanocapillary Atmospheric Pressure Plasma Jet: A Tool for Ultrafine Maskless Surface Modification at Atmospheric Pressure.

PubMed

Motrescu, Iuliana; Nagatsu, Masaaki

2016-05-18

With respect to microsized surface functionalization techniques we proposed the use of a maskless, versatile, simple tool, represented by a nano- or microcapillary atmospheric pressure plasma jet for producing microsized controlled etching, chemical vapor deposition, and chemical modification patterns on polymeric surfaces. In this work we show the possibility of size-controlled surface amination, and we discuss it as a function of different processing parameters. Moreover, we prove the successful connection of labeled sugar chains on the functionalized microscale patterns, indicating the possibility to use ultrafine capillary atmospheric pressure plasma jets as versatile tools for biosensing, tissue engineering, and related biomedical applications.

Design and characterization of nanomaterial-biomolecule conjugates

NASA Astrophysics Data System (ADS)

Yim, Tae-Jin

In the field of nanobiotechnology, nanoscale dimensions result in physical properties that differ from more conventional bulk material state. The integration of nanomaterials with biomolecules has begun to be used for unique physical properties, and for biological specific recognition, thereby leading to novel nanomaterial-biomolecule conjugates. The direction of this dissertation is to develop biocatalytic nanomaterial-biomolecule conjugates and to characterize them. For this, biological catalysts are employed to combine with nanomaterials. Two large parts include functional ization of nanomaterials with biomolecules and assembly of nanomaterials using a biological catalyst. First part of this thesis work is the exploration of the biocatalytic properties of nanomaterial-biomolecule conjugates. Si nanocolumns have higher surface area which leads more amount of biocatalytis immobilization than flat Si wafer with the same projected area. The enhanced activity of soybean peroxidase (SBP) immobilized onto Si nanocolumns as novel nanostructured supports is focused. Next, the catalytic activity of immobilized DNAzyme onto multiwalled carbon nanotubes (MWNTs) is compared to that in solution phase, and multiple turnovers are examined. The relationship between hybridization efficiency and activity is investigated as a function of surface density of DNAzyme on MWNTs. Then, cellular delivery of silica nanoparticle-protein conjugates is visually confirmed and therefore the intracellular function of a protein delivered by silica nanoparticle-protein conjugates is proved. For one example of the intracellular function, stable SBP immobilized onto silica nanoparticles to activate a prodrug is demonstrated. Second part of this thesis work is the formation of nanostructured materials through the enzymatic assembly of single-walled carbon nanotubes (SWNTs). Enzymatic polymerization of a phenol compound is applied to the bridging of two or more SWNTs functionalized with phenol monomers. Next, future work based on previous works is proposed; first, the cellular delivery of DNAzyme using SWNTs is proposed to be a promising nonviral nanovehicle for gene silencing. Second, hydrophobic/hydrophilic switchable surface using DNAzyme is suggested to expand its usage to hydrophobically gradient surface. Finally, reversible assembly and disassembly of poly-L-histidine coated MWNTs can be applied to a reversible nanotube patterning on surface. And, the expansion of the works presented in this thesis to "nanomedicine" is suggested.

Analytical mass formula and nuclear surface properties in the ETF approximation. Part I: symmetric nuclei

NASA Astrophysics Data System (ADS)

Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

2016-08-01

The problem of determination of nuclear surface energy is addressed within the framework of the extended Thomas Fermi (ETF) approximation using Skyrme functionals. We propose an analytical model for the density profiles with variationally determined diffuseness parameters. In this first paper, we consider the case of symmetric nuclei. In this situation, the ETF functional can be exactly integrated, leading to an analytical formula expressing the surface energy as a function of the couplings of the energy functional. The importance of non-local terms is stressed and it is shown that they cannot be deduced simply from the local part of the functional, as it was suggested in previous works.

Coupled Molecular Switching Processes in Ordered Mono- and Multilayers of Stimulus-Responsive Rotaxanes on Gold Surfaces

PubMed Central

2015-01-01

Interfaces provide the structural basis for function as, for example, encountered in nature in the membrane-embedded photosystem or in technology in solar cells. Synthetic functional multilayers of molecules cooperating in a coupled manner can be fabricated on surfaces through layer-by-layer self-assembly. Ordered arrays of stimulus-responsive rotaxanes undergoing well-controlled axle shuttling are excellent candidates for coupled mechanical motion. Such stimulus-responsive surfaces may help integrate synthetic molecular machines in larger systems exhibiting even macroscopic effects or generating mechanical work from chemical energy through cooperative action. The present work demonstrates the successful deposition of ordered mono- and multilayers of chemically switchable rotaxanes on gold surfaces. Rotaxane mono- and multilayers are shown to reversibly switch in a coupled manner between two ordered states as revealed by linear dichroism effects in angle-resolved NEXAFS spectra. Such a concerted switching process is observed only when the surfaces are well packed, while less densely packed surfaces lacking lateral order do not exhibit such effects. PMID:25782057

Reversible and non-reversible changes in nanostructured Si in humid atmosphere

NASA Astrophysics Data System (ADS)

Zhigalov, V.; Pyatilova, O.; Timoshenkov, S.; Gavrilov, S.

2014-12-01

Atmosphere water influence in the nanostructured silicon (NSS) was investigated by IR-spectroscopy and electron work function measurement. Long-term non-reversible dynamics of IR-spectra was found as a result of 100% humidity influence on the nanostructured silicon. It was indicated that air humidity affects on the work function. Dynamics of the electron work function consists of reversible and non-reversible components. Reversible component appears as strong anti-correlation between work function and humidity. Work function change of NSS is about 0.4 eV while the humidity changes between 0% and 100%. Reversible component can be explained by physical sorption of water molecules on the surface. Non-reversible component manifests as long-term decreasing trend of work function in humid atmosphere. Transition curve during abruptly humidity changes alters its shape. Non-reversible component can be explained by chemisorption of water.

The influence of temperature on the work function of W, LaB 6 and pseudo-alloys

NASA Astrophysics Data System (ADS)

Bulyga, A. V.; Solonovich, V. K.

1989-12-01

The experimental temperature dependences α f = d F/d T of the work function F = F( T) for W(111), LaB 6(100) and W-Ni-LaB 6 pseudo-alloy surfaces emitting thermoelectrons are compared with α f predicted by the Hohenberg-Lang-Kohn theory.

Understanding the bond-energy, hardness, and adhesive force from the phase diagram via the electron work function

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

Lu, Hao; Huang, Xiaochen; Li, Dongyang, E-mail: dongyang.li@ualberta.ca

2014-11-07

Properties of metallic materials are intrinsically determined by their electron behavior. However, relevant theoretical treatment involving quantum mechanics is complicated and difficult to be applied in materials design. Electron work function (EWF) has been demonstrated to be a simple but fundamental parameter which well correlates properties of materials with their electron behavior and could thus be used to predict material properties from the aspect of electron activities in a relatively easy manner. In this article, we propose a method to extract the electron work functions of binary solid solutions or alloys from their phase diagrams and use this simple approachmore » to predict their mechanical strength and surface properties, such as adhesion. Two alloys, Fe-Ni and Cu-Zn, are used as samples for the study. EWFs extracted from phase diagrams show same trends as experimentally observed ones, based on which hardness and surface adhesive force of the alloys are predicted. This new methodology provides an alternative approach to predict material properties based on the work function, which is extractable from the phase diagram. This work may also help maximize the power of phase diagram for materials design and development.« less

Engineering Ultra-Low Work Function of Graphene.

PubMed

Yuan, Hongyuan; Chang, Shuai; Bargatin, Igor; Wang, Ning C; Riley, Daniel C; Wang, Haotian; Schwede, Jared W; Provine, J; Pop, Eric; Shen, Zhi-Xun; Pianetta, Piero A; Melosh, Nicholas A; Howe, Roger T

2015-10-14

Low work function materials are critical for energy conversion and electron emission applications. Here, we demonstrate for the first time that an ultralow work function graphene is achieved by combining electrostatic gating with a Cs/O surface coating. A simple device is built from large-area monolayer graphene grown by chemical vapor deposition, transferred onto 20 nm HfO2 on Si, enabling high electric fields capacitive charge accumulation in the graphene. We first observed over 0.7 eV work function change due to electrostatic gating as measured by scanning Kelvin probe force microscopy and confirmed by conductivity measurements. The deposition of Cs/O further reduced the work function, as measured by photoemission in an ultrahigh vacuum environment, which reaches nearly 1 eV, the lowest reported to date for a conductive, nondiamond material.

Composition and work function relationship in Os–Ru–W ternary alloys

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

Swartzentruber, Phillip D.; Detisch, Michael J.; Balk, T. John, E-mail: john.balk@uky.edu

2015-03-15

Os–Ru thin films with varying concentrations of W were sputter deposited in order to investigate their structure–property relationships. The films were analyzed with x-ray diffraction to investigate their crystal structures, and a Kelvin probe to investigate their work functions. An Os–Ru–W film with ∼30 at. % W yielded a work function maximum of approximately 5.38 eV. These results align well with other studies that found work function minima from thermionic emission data on M-type cathodes with varying amounts of W in the coatings. Furthermore, the results are consistent with other work explaining energy-level alignment and charge transfer of molecules on metalmore » oxides. This may shed light on the mechanism behind the “anomalous effect” first reported by Zalm et al., whereby a high work function coating results in a low work function for emitting cathode surfaces. An important implication of this work is the potential for the Kelvin probe to evaluate the effectiveness of dispenser cathode coatings.« less

Materials characterization of impregnated W and W-Ir cathodes after oxygen poisoning

NASA Astrophysics Data System (ADS)

Polk, James E.; Capece, Angela M.

2015-05-01

Electric thrusters use hollow cathodes as the electron source for generating the plasma discharge and for beam neutralization. These cathodes contain porous tungsten emitters impregnated with BaO material to achieve a lower surface work function and are operated with xenon propellant. Oxygen contaminants in the xenon plasma can poison the emitter surface, resulting in a higher work function and increased operating temperature. This could lead directly to cathode failure by preventing discharge ignition or could accelerate evaporation of the BaO material. Exposures over hundreds of hours to very high levels of oxygen can result in increased temperatures, oxidation of the tungsten substrate, and the formation of surface layers of barium tungstates. In this work, we present results of a cathode test in which impregnated tungsten and tungsten-iridium emitters were operated with 100 ppm of oxygen in the xenon plasma for several hundred hours. The chemical and morphological changes were studied using scanning electron microscopy, energy dispersive spectroscopy, and laser profilometry. The results provide strong evidence that high concentrations of oxygen accelerate the formation of tungstate layers in both types of emitters, a phenomenon not inherent to normal cathode operation. Deposits of pure tungsten were observed on the W-Ir emitter, indicating that tungsten is preferentially removed from the surface and transported in the insert plasma. A W-Ir cathode surface will therefore evolve to a pure W composition, eliminating the work function benefit of W-Ir. However, the W-Ir emitter exhibited less erosion and redeposition at the upstream end than the pure W emitter.

Application of functionalized nanofluid in thermosyphon

PubMed Central

2011-01-01

A water-based functionalized nanofluid was made by surface functionalizing the ordinary silica nanoparticles. The functionalized nanofluid can keep long-term stability. and no sedimentation was observed. The functionalized nanofluid as the working fluid is applied in a thermosyphon to understand the effect of this special nanofluid on the thermal performance of the thermosyphon. The experiment was carried out under steady operating pressures. The same work was also explored for traditional nanofluid (consisting of water and the same silica nanoparticles without functionalization) for comparison. Results indicate that a porous deposition layer exists on the heated surface of the evaporator during the operating process using traditional nanofluid; however, no coating layer exists for functionalized nanofluid. Functionalized nanofluid can enhance the evaporating heat transfer coefficient, while it has generally no effect on the maximum heat flux. Traditional nanofluid deteriorates the evaporating heat transfer coefficient but enhances the maximum heat flux. The existence of the deposition layer affects mainly the thermal performance, and no meaningful nanofluid effect is found in the present study. PMID:21846362

Stability and activity of lactate dehydrogenase on biofunctional layers deposited by activated vapor silanization (AVS) and immersion silanization (IS)

NASA Astrophysics Data System (ADS)

Calvo, Jorge Nieto-Márquez; Elices, Manuel; Guinea, Gustavo V.; Pérez-Rigueiro, José; Arroyo-Hernández, María

2017-09-01

The interaction between surfaces and biological elements, in particular, proteins is critical for the performance of biomaterials and biosensors. This interaction can be controlled by modifying the surface in a process known as biofunctionalization. In this work, the enzyme lactate dehydrogenase (LDH) is used to study the stability of the interaction between a functional protein and amine-functionalized surfaces. Two different functionalization procedures were compared: Activated Vapor Silanization (AVS) and Immersion Silanization (IS). Adsorption kinetics is shown to follow the Langmuir model for AVS-functionalized samples, while IS-functionalized samples show a certain instability if immersed in an aqueous medium for several hours. In turn, the enzymatic activity of LDH is preserved for longer times by using glutaraldehyde as crosslinker between the AVS biofunctional surface and the enzyme.

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

Kim, Moonsoo; Kim, Jongmin; Cho, Jaehee

Graphical abstract: The presence of Chlorine in the outer surface resulted in a highly electro-negative surface states and an increase in the vacuum energy level. - Highlights: • We investigated the influence of chlorine surface treatment on ITO properties. • Chlorination induced the change of the electro-static potential in the outer surface. • Chlorine electro-chemical treatment of ITO is a simple, fast and effective technique. - Abstract: In this work, we investigate the influence of a chlorine-based electro-chemical surface treatment on the characteristics of indium tin oxide (ITO) including the work function, chemical composition, and phase transition. The treated ITOsmore » were characterized using X-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), 4-point probe measurements, and grazing incidence X-ray diffraction (GI-XRD). We confirmed a change of the chemical composition in the near-surface region of the ITO and the formation of indium-chlorine (In-Cl) bonds and surface dipoles (via XPS). In particular, the change of the electro-static potential in the outer surface was caused by chlorination. Due to the vacuum-level shift after the electro-chemical treatment in a dilute hydrochloric acid, the ITO work function was increased by ∼0.43 eV (via UPS); furthermore, the electro-negativity of the chlorine anions attracted electrons to emit them from the hole transport layer (HTL) to the ITO anodes, resulting in an increase of the hole-injection efficiency.« less

Measurement of single crystal surface parameters

NASA Technical Reports Server (NTRS)

Swanson, L. W.; Bell, A. E.; Strayer, R. W.

1972-01-01

The sticking coefficient and thermal desorption spectra of Cs from the (110) plane of W was investigated. A sticking coefficient of unity for the monolayer region was measured for T 250 K. Several distinct binding states were observed in the thermal desorption spectrum. Work function and electron reflection measurements were made on the (110) and (100) crystal faces of Mo. Both LEED and Auger were used to determine the orientation and cleanliness of the crystal surfaces. The work function values obtained for the (110) and (100) planes of Mo were 4.92 and 4.18 eV respectively.

Multifunctional Surface Modification of Nanodiamonds Based on Dopamine Polymerization.

PubMed

Zeng, Yun; Liu, Wenyan; Wang, Zheyu; Singamaneni, Srikanth; Wang, Risheng

2018-04-03

Surface functionalization of nanodiamonds (NDs), which is of great interest in advanced material and therapeutic applications, requires the immobilization of functional species, such as nucleic acids, bioprobes, drugs, and metal nanoparticles, onto NDs' surfaces to form stable nanoconjugates. However, it is still challenging to modify the surface of NDs due to the complexity of their surface chemistry and the low density of each functional group on the surfaces of NDs. In this work, we demonstrate a general applicable surface functionalization approach for the preparation of ND-based core-shell nanoconjugates using dopamine polymerization. By taking advantage of the universal adhesion and versatile reactivity of polydopamine, we have effectively conjugated DNA and silver nanoparticles onto NDs. Moreover, the catalytic activity of ND-supported silver nanoparticle was characterized by the reduction of 4-nitrophenol, and the addressability of NDs was tested through DNA hybridization that formed satellite ND-gold nanorod conjugation. This simple and robust method we have presented may significantly improve the capability for attaching various functionalities onto NDs and open up new platforms for applications of NDs.

Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations.

PubMed

Ding, Pan; Gong, Xue-Qing

2016-05-01

Titanium dioxide (TiO2) is an important metal oxide that has been used in many different applications. TiO2 has also been widely employed as a model system to study basic processes and reactions in surface chemistry and heterogeneous catalysis. In this work, we investigated the (011) surface of rutile TiO2 by focusing on its reconstruction. Density functional theory calculations aided by a genetic algorithm based optimization scheme were performed to extensively sample the potential energy surfaces of reconstructed rutile TiO2 structures that obey (2 × 1) periodicity. A lot of stable surface configurations were located, including the global-minimum configuration that was proposed previously. The wide variety of surface structures determined through the calculations performed in this work provide insight into the relationship between the atomic configuration of a surface and its stability. More importantly, several analytical schemes were proposed and tested to gauge the differences and similarities among various surface structures, aiding the construction of the complete pathway for the reconstruction process.

Effect of nanoscale size and medium on metal work function in oleylamine-capped gold nanocrystals

NASA Astrophysics Data System (ADS)

Abdellatif, M. H.; Ghosh, S.; Liakos, I.; Scarpellini, A.; Marras, S.; Diaspro, A.; Salerno, M.

2016-02-01

The work function is an important material property with several applications in photonics and optoelectronics. We aimed to characterize the work function of clusters resulting from gold nanocrystals capped with oleylamine surfactant and drop-casted onto gold substrate. We used scanning Kelvin probe microscopy to investigate the work function, and complemented our study mainly with X-ray diffraction and X-ray photoelectron spectroscopy. The oleylamine works as an electron blocking layer through which the electrical conduction takes place by tunneling effect. The surface potential appears to depend on the size of the clusters, which can be ascribed to their difference in effective work function with the substrate. The charge state of gold clusters is discussed in comparison with theory, and their capacitance is calculated from a semi-analytical equation. The results suggest that at the nanoscale the work function is not an intrinsic property of a material but rather depends on the size and morphology of the clusters, including also effects of the surrounding materials.

Work function measurements by the field emission retarding potential method

NASA Technical Reports Server (NTRS)

Swanson, L. W.; Strayer, R. W.; Mackie, W. A.

1971-01-01

Using the field emission retarding potential method true work functions have been measured for the following monocrystalline substrates: W(110), W(111), W(100), Nb(100), Ni(100), Cu(100), Ir(110) and Ir(111). The electron elastic and inelastic reflection coefficients from several of these surfaces have also been examined near zero primary beam energy.

Surface phonons and elastic surface waves

NASA Astrophysics Data System (ADS)

Büscher, H.; Klein-Heßling, W.; Ludwig, W.

Theoretical investigations on the dynamics of the (001), (110) and (111) surfaces of some cubic metals (Ag, Cu, Ni) will be reviewed. Both, lattice dynamical and continuum theoretical results are obtained via a Green's function formalism. The main attitude of this paper is the comparison of our results with experiments and with results obtained via slab-calculations. The calculation of elastic surface waves has been performed using a modified surface-green-function-matching method. We have used two different approaches of calculation the bulk Green's function (a) using the spectral representation and (b) a method, what works on residues. The investigations are carried out using shortrange phenomenological potentials. The atomic force constants in the first surface layers are modified to describe surface phonon anomalies, observed by experiments. In the case of Ag (100) and Ag(110) we conclude that the detection of odd symmetry shear modes by Erskine et al. [1 a, b] was not very accurate.

Structuring of Functional Spider Silk Wires, Coatings, and Sheets by Self-Assembly on Superhydrophobic Pillar Surfaces.

PubMed

Gustafsson, Linnea; Jansson, Ronnie; Hedhammar, My; van der Wijngaart, Wouter

2018-01-01

Spider silk has recently become a material of high interest for a large number of biomedical applications. Previous work on structuring of silk has resulted in particles (0D), fibers (1D), films (2D), and foams, gels, capsules, or microspheres (3D). However, the manufacturing process of these structures is complex and involves posttreatment of chemicals unsuitable for biological applications. In this work, the self-assembly of recombinant spider silk on micropatterned superhydrophobic surfaces is studied. For the first time, structuring of recombinant spider silk is achieved using superhydrophobic surfaces under conditions that retain the bioactivity of the functionalized silk. By tuning the superhydrophobic surface geometry and the silk solution handling parameters, this approach allows controlled generation of silk coatings, nanowires, and sheets. The underlying mechanisms and governing parameters are discussed. It is believed that the results of this work pave the way for fabrication of silk formations for applications including vehicles for drug delivery, optical sensing, antimicrobial coatings, and cell culture scaffolds. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Coverage and velocity dependent sticking coefficient and particle emission kinetics in the Cl2gas + Ksolid reaction

NASA Astrophysics Data System (ADS)

Hellberg, Lars; Kasemo, Bengt

Some strongly exothermic and non-adiabatic surface adsorption events, especially those where electronegative molecules adsorb on very electropositive (low work function) surfaces, are accompanied by emission of (exo)electrons, photons, excited atoms and negative ions. The reaction of halogen molecules with halogen surfaces constitute an efficient model system for such studies. We have previously reported data for the emission of negative particles and photons in the zero coverage limit for a range of velocities of Cl2 molecules impinging on cold potassium surfaces as well as the mechanism behind these emission processes. In the present work, we focus on measurements of the kinetics, i.e. the exposure/coverage dependence, of these processes for the same system. Specifically, we present data for, (i) the separated contributions from electrons and Cl- ions of the emitted negative particles, (ii) the photon emission stemming both from excited Potassium atoms and from the equivalent process causing electron emission, (iii) the change of the work function during the initial exposure and, finally, (iv) the sticking coefficient for different Cl2 velocities and exposures.

Equilibrium properties of simple metal thin films in the self-compressed stabilized jellium model.

PubMed

Mahmoodi, T; Payami, M

2009-07-01

In this work, we have applied the self-compressed stabilized jellium model to predict the equilibrium properties of isolated thin Al, Na and Cs slabs. To make a direct correspondence to atomic slabs, we have considered only those L values that correspond to n-layered atomic slabs with 2≤n≤20, for surface indices (100), (110), and (111). The calculations are based on the density functional theory and self-consistent solution of the Kohn-Sham equations in the local density approximation. Our results show that firstly, the quantum size effects are significant for slabs with sizes smaller than or near to the Fermi wavelength of the valence electrons λ(F), and secondly, some slabs expand while others contract with respect to the bulk spacings. Based on the results, we propose a criterion for realization of significant quantum size effects that lead to expansion of some thin slabs. For more justification of the criterion, we have tested it on Li slabs for 2≤n≤6. We have compared our Al results with those obtained from using all-electron or pseudo-potential first-principles calculations. This comparison shows excellent agreements for Al(100) work functions, and qualitatively good agreements for the other work functions and surface energies. These agreements justify the way we have used the self-compressed stabilized jellium model for the correct description of the properties of simple metal slab systems. On the other hand, our results for the work functions and surface energies of large- n slabs are in good agreement with those obtained from applying the stabilized jellium model for semi-infinite systems. In addition, we have performed the slab calculations in the presence of surface corrugation for selected Al slabs and have shown that the results are worsened.

Surface analysis of gold nanoparticles functionalized with thiol-modified glucose SAMs for biosensor applications.

NASA Astrophysics Data System (ADS)

Spampinato, Valentina; Parracino, Mariaantonietta; La Spina, Rita; Rossi, Francois; Ceccone, Giacomo

2016-02-01

In this work, Time of Flight Secondary Ion Mass Spectrometry (ToF-SIMS), Principal Component Analysis (PCA) and X-ray Photoelectron Spectroscopy (XPS) have been used to characterize the surface chemistry of gold substrates before and after functionalization with thiol-modified glucose self-assembled monolayers and subsequent biochemical specific recognition of maltose binding protein (MBP). The results indicate that the surface functionalization is achieved both on flat and nanoparticles gold substrates thus showing the potential of the developed system as biodetection platform. Moreover, the method presented here has been found to be a sound and valid approach to characterize the surface chemistry of nanoparticles functionalized with large molecules. Both techniques were proved to be very useful tools for monitoring all the functionalization steps, including the investigation of the biological behaviour of the glucose-modified particles in presence of the maltose binding protein.

Enzyme-mimicking polymer brush-functionalized surface for combating biomaterial-associated infections

NASA Astrophysics Data System (ADS)

Jiang, Rujian; Xin, Zhirong; Xu, Shiai; Shi, Hengchong; Yang, Huawei; Song, Lingjie; Yan, Shunjie; Luan, Shifang; Yin, Jinghua; Khan, Ather Farooq; Li, Yonggang

2017-11-01

Biomaterial-associated infections critically compromise the functionality and performance of the medical devices, and pose a serious threat to human healthcare. Recently, natural DNase enzyme has been recognized as a potent material to prevent bacterial adhesion and biofilm formation. However, the vulnerability of DNase dramatically limits its long-term performance in antibacterial applications. In this work, DNase-mimicking polymer brushes were constructed to mimic the DNA-cleavage activity as well as the macromolecular scaffold of the natural DNase. The bacteria repellent efficacy of DNase-mimicking polymer brush-functionalized surface was comparable to that of the DNase-functionalized surface. More importantly, due to their inherent stability, DNase-mimicking polymer brushes presented the much better performance in inhibiting bacterial biofilm development for prolonged periods of time, as compared to the natural DNase. The as-developed DNase-mimicking polymer brush-functionalized surface presents a promising approach to combat biomaterial-associated infections.

Surface Analysis of Gold Nanoparticles Functionalized with Thiol-Modified Glucose SAMs for Biosensor Applications

PubMed Central

Spampinato, Valentina; Parracino, Maria Antonietta; La Spina, Rita; Rossi, Francois; Ceccone, Giacomo

2016-01-01

In this work, Time of Flight Secondary Ion Mass Spectrometry (ToF-SIMS), Principal Component Analysis (PCA) and X-ray Photoelectron Spectroscopy (XPS) have been used to characterize the surface chemistry of gold substrates before and after functionalization with thiol-modified glucose self-assembled monolayers and subsequent biochemical specific recognition of maltose binding protein (MBP). The results indicate that the surface functionalization is achieved both on flat and nanoparticles gold substrates thus showing the potential of the developed system as biodetection platform. Moreover, the method presented here has been found to be a sound and valid approach to characterize the surface chemistry of nanoparticles functionalized with large molecules. Both techniques were proved to be very useful tools for monitoring all the functionalization steps, including the investigation of the biological behavior of the glucose-modified particles in the presence of the maltose binding protein. PMID:26973830

Demonstration of near infrared gas sensing using gold nanodisks on functionalized silicon.

PubMed

Rodríguez-Cantó, P J; Martínez-Marco, M; Rodríguez-Fortuño, F J; Tomás-Navarro, B; Ortuño, R; Peransí-Llopis, S; Martínez, A

2011-04-11

In this work, we demonstrate experimentally the use of an array of gold nanodisks on functionalized silicon for chemosensing purposes. The metallic nanostructures are designed to display a very strong plasmonic resonance in the infrared regime, which results in highly sensitive sensing. Unlike usual experiments which are based on the functionalization of the metal surface, we functionalized here the silicon substrate. This silicon surface was modified chemically by buildup of an organosilane self-assembled monolayer (SAM) containing isocyanate as functional group. These groups allow for an easy surface regeneration by simple heating, thanks to the thermally reversible interaction isocyanate-analyte, which allows the cyclic use of the sensor. The technique showed a high sensitivity to surface binding events in gas and allowed the surface regeneration by heating of the sensor at 150 °C. A relative wavelength shift ∆λ(max)λ(0)=0.027 was obtained when the saturation level was reached. © 2011 Optical Society of America

Solution Based Functionalization of Nanostructured Oxides with Organic Molecules

NASA Astrophysics Data System (ADS)

Pearce, Brady Lawrence

The surface modification of wide bandgap semiconductors with organic molecules provides novel functionalities to the composite material. These functionalities can include tuning of the optical properties, providing solution stability of the inorganic material, as well as many others. The use of an in-situ functionalization method for surface attachment of phosphonic group containing molecules to the surface of gallium nitride (GaN) has shown promise. This technique is particularly advantageous due to the etching and functionalization steps occurring at the same time, in the same beaker, as well as not being reliant on organic solvents or high temperatures. In this functionalization process, surface hydroxide groups are preferentially grown on the surface of GaN, which serve as attachment sites for phosphonic groups on organic moieties. Molecules with these hydroxyl groups available natively on their surface, such as AlOOH and GaOOH, provide a unique advantage. The requirement for an etching step is removed, and the functionalization process could be performed in a simple one-step modification. The work in this dissertation seeks to address the possibility of using these materials as the inorganic component in organic/inorganic composite material in devices. Of particular importance in solar cell and bioelectronic devices is the ability to withstand varying pH environments, and to avoid the leaching of toxic ionic species. Lysine has shown to reduce the leaching of ionic species, when particles of inorganic molecules are cross-linking agents for the amino acid. In this work, the aqueous stability of both AlOOH and GaOOH in a lysine environment will be explored. The optical and size characteristics observed in nanostructured forms of the mixed composition AlxGa1-xOOH material system is of interest, due optical tunability providing a distinct advantage in optoelectronic devices containing these organic/inorganic hybrids. Immobilizing phosphonic group containing organic dyes on the surface of GaN, GaOOH, AlOOH and mixed compositions of AlGaOOH using surface bonding sites, and possible covalent attachments mechanisms, seeks to provide an improvement in the long term stability of the inorganic/organic interface for devices. Future work in this area will test device efficiency using these hybrids, explore additional mixed oxyhydroxide composition systems and continue the advancement of the understanding of the important role of phosphonic groups in organic/inorganic devices. The nature of chemical and surface species in these materials will be characterized with Fourier Transformed-Infrared Spectroscopy (FT-IR) and X-Ray Photoelectric Spectroscopy (XPS). The optical properties of the materials were tested with photoluminescence (PL) spectroscopy, and the stability was examined with fluorescence spectroscopy. The crystallographic nature of the nanostructured inorganic materials before and after functionalization was determined with X-Ray Diffraction (XRD). Images of the nanostructures were obtained with mainly Scanning Electron Microscopy (SEM) as well as Transmission Electron Microscopy (TEM). The work in this dissertation seeks to address the improvement of the development of nanostructured inorganic/organic hybrid materials, the investigation of novel composites for these applications and the improvement of the long term stability in aqueous medium as well as of the organic/inorganic interface itself.

Surface tailoring of newly developed amorphous Znsbnd Sisbnd O thin films as electron injection/transport layer by plasma treatment: Application to inverted OLEDs and hybrid solar cells

NASA Astrophysics Data System (ADS)

Yang, Hongsheng; Kim, Junghwan; Yamamoto, Koji; Xing, Xing; Hosono, Hideo

2018-03-01

We report a unique amorphous oxide semiconductor Znsbnd Sisbnd O (a-ZSO) which has a small work function of 3.4 eV for as-deposited films. The surface modification of a-ZSO thin films by plasma treatments is examined to apply it to the electron injection/transport layer of organic devices. It turns out that the energy alignment and exciton dissociation efficiency at a-ZSO/organic semiconductor interface significantly changes by choosing different gas (oxygen or argon) for plasma treatments (after a-ZSO was exposed to atmospheric environment for 5 days). In situ ultraviolet photoelectron spectroscopy (UPS) measurement reveals that the work function of a-ZSO is increased to 4.0 eV after an O2-plasma treatment, while the work function of 3.5 eV is recovered after an Ar-plasma treatment which indicates this treatment is effective for surface cleaning. To study the effects of surface treatments to device performance, OLEDs and hybrid polymer solar cells with O2-plasma or Ar-plasma treated a-ZSO are compared. Effects of these surface treatments on performance of inverted OLEDs and hybrid polymer solar cells are examined. Ar-plasma treated a-ZSO works well as the electron injection layer in inverted OLEDs (Alq3/a-ZSO) because the injection barrier is small (∼ 0.1 eV). On the other hands, O2-plasma treated a-ZSO is more suitable for application to hybrid solar cells which is benefiting from higher exciton dissociation efficiency at polymer (P3HT)/ZSO interface.

Barium-Dispenser Thermionic Cathode

NASA Technical Reports Server (NTRS)

Wintucky, Edwin G.; Green, M.; Feinleib, M.

1989-01-01

Improved reservoir cathode serves as intense source of electrons required for high-frequency and often high-output-power, linear-beam tubes, for which long operating lifetime important consideration. High emission-current densities obtained through use of emitting surface of relatively-low effective work function and narrow work-function distribution, consisting of coat of W/Os deposited by sputtering. Lower operating temperatures and enhanced electron emission consequently possible.

The nature of inherent bactericidal activity: insights from the nanotopology of three species of dragonfly

NASA Astrophysics Data System (ADS)

Mainwaring, David E.; Nguyen, Song Ha; Webb, Hayden; Jakubov, Timur; Tobin, Mark; Lamb, Robert N.; Wu, Alex H.-F.; Marchant, Richard; Crawford, Russell J.; Ivanova, Elena P.

2016-03-01

While insect wings are widely recognised as multi-functional, recent work showed that this extends to extensive bactericidal activity brought about by cell deformation and lysis on the wing nanotopology. We now quantitatively show that subtle changes to this topography result in substantial changes in bactericidal activity that are able to span an order of magnitude. Notably, the chemical composition of the lipid nanopillars was seen by XPS and synchrotron FTIR microspectroscopy to be similar across these activity differences. Modelling the interaction between bacterial cells and the wing surface lipids of 3 species of dragonflies, that inhabit similar environments, but with distinctly different behavioural repertoires, provided the relationship between surface structure and antibacterial functionality. In doing so, these principal behavioural patterns correlated with the demands for antimicrobial efficiency dictated by differences in their foraging strategies. This work now reveals a new feature in the design elegance of natural multi-functional surfaces as well providing insights into the bactericidal mechanism underlying inherently antimicrobial materials, while suggesting that nanotopology is related to the evolutionary development of a species through the demands of its behavioural repertoire. The underlying relationship between the processes of wetting, adhesion and capillarity of the lipid nanopillars and bactericidal efficiency suggests new prospects for purely mechano-responsive antibacterial surfaces.While insect wings are widely recognised as multi-functional, recent work showed that this extends to extensive bactericidal activity brought about by cell deformation and lysis on the wing nanotopology. We now quantitatively show that subtle changes to this topography result in substantial changes in bactericidal activity that are able to span an order of magnitude. Notably, the chemical composition of the lipid nanopillars was seen by XPS and synchrotron FTIR microspectroscopy to be similar across these activity differences. Modelling the interaction between bacterial cells and the wing surface lipids of 3 species of dragonflies, that inhabit similar environments, but with distinctly different behavioural repertoires, provided the relationship between surface structure and antibacterial functionality. In doing so, these principal behavioural patterns correlated with the demands for antimicrobial efficiency dictated by differences in their foraging strategies. This work now reveals a new feature in the design elegance of natural multi-functional surfaces as well providing insights into the bactericidal mechanism underlying inherently antimicrobial materials, while suggesting that nanotopology is related to the evolutionary development of a species through the demands of its behavioural repertoire. The underlying relationship between the processes of wetting, adhesion and capillarity of the lipid nanopillars and bactericidal efficiency suggests new prospects for purely mechano-responsive antibacterial surfaces. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08542j

Composite films of oxidized multiwall carbon nanotube and poly(3,4-ethylenedioxythiophene): polystyrene sulfonate (PEDOT:PSS) as a contact electrode for transistor and inverter devices.

PubMed

Yun, Dong-Jin; Rhee, Shi-Woo

2012-02-01

Composite films of multiwall carbon nanotube (MWNT)/poly(3,4-ethylenedioxythiophene) polymerized with poly(4-styrenesulfonate) (PEDOT:PSS) were prepared by spin-coating a mixture solution. The effect of the MWNT loading and the MWNT oxidation, with acid solution or ultraviolet (UV)-ozone treatment, on the film properties such as surface roughness, work function, surface energy, optical transparency and conductivity were studied. Also pentacene thin film transistors and inverters were made with these composite films as a contact metal and the device characteristics were measured. The oxidation of MWNT reduced the conductivity of MWNT/PEDOT:PSS composite film but increased the work function and transparency. UV-ozone treated MWNT/PEDOT:PSS composite film showed higher conductivity (14000 Ω/□) and work function (4.9 eV) than acid-oxidized MWNT/PEDOT:PSS composite film and showed better performance as a source/drain electrode in organic thin film transistor (OTFT) than other types of MWNT/PEDOT:PSS composite films. Hole injection barrier of the UV-ozone treated MWNT/PEDOT:PSS composite film with pentacene was significantly lower than any other films because of the higher work function.

PREFACE Surface Modifications and Functionalization of Materials for Biomedical Applications

NASA Astrophysics Data System (ADS)

Endrino, Jose Luis; Puértolas, Jose A.; Albella, Jose M.

2010-11-01

Conference photograph This special issue contains selected papers which were presented as invited and contributed communications at the workshop entitled 'Surface modification and functionalization of materials for biomedical applications' (BIO-COAT 2010) which was held on 24 June 2010 in Zaragoza (Spain). The surface of a material plays a major role in its interaction with the biological medium. Processes related to the mechanical stability of articular devices in contact, osseointegration, thrombogenicity, corrosion and leaching, or the inflammatory response of rejection of a material, are clearly conditioned by the surface properties. Therefore, the modification or functionalization of surfaces can have an important impact on these issues. New techniques for functionalization by thin film deposition or surface treatments help to improve superficial properties, while understanding the interaction of the surface-biological medium is critical for their application in new devices. Jointly organized by the Spanish Materials Research Society, BIO-COAT 2010 provided an open forum to discuss the progress and latest developments in thin film processing and the engineering of biomaterials. Invited lectures were particularly aimed at providing overviews on scientific topics and were given by recognized world-class scientists. Two of them have contributed with a proceedings article to this selected collection (articles 012001 and 012008). The contributed communications were focused on particular cutting-edge aspects of thin film science and functionalization technologies for biomaterials, showing the major scientific push of Spanish research groups in the field. The 2010 BIO-COAT conference was organized along four main topics: (1) functionalization and texture on surfaces, (2) tribology and corrosion, (3) the surface modification of biomaterials, and (4) surface-biological environment interactions. The papers published in this volume were accepted for publication after peer-review as are regular papers. The editor of this proceedings volume gratefully acknowledges all referees for their valuable work, sometimes working to quite short deadlines. Finally, BIO-COAT 2010 would not have been successful without the strong involvement and input of the local organizing committee in Zaragoza, and the support of the University of Zaragoza. We sincerely thank them all for their efforts. Jose L Endrino (Editor) Jose A Puértolas (Chairman) Jose M Albella (Chairman)

Monolayer of Hydrazine Facilitates the Direct Covalent Attachment of C60 Fullerene to a Silicon Surface.

PubMed

Gao, Fei; Teplyakov, Andrew V

2017-09-05

The development of oxygen-free organic-inorganic interfaces has led to new schemes for the functionalization of silicon surfaces with nitrogen-based chemical groups. However, building layers of large structures directly on this functionalized surface has remained elusive. This work confirms the path to form a stable interface between silicon and buckminsterfullerene C 60 based on covalent chemical bonds. The starting point for this modification is the hydrazine-reacted Si(111) surface with the diamine functionality, which is further reacted directly with the C 60 molecules. The chemistry of this process is confirmed spectroscopically and microscopically and can be used to form organic-inorganic interfaces separated by a single layer of nitrogen.

In Vitro Biocompatibility of Si Alloyed Multi-Principal Element Carbide Coatings

PubMed Central

Vladescu, Alina; Titorencu, Irina; Dekhtyar, Yuri; Jinga, Victor; Pruna, Vasile; Balaceanu, Mihai; Dinu, Mihaela; Pana, Iulian; Vendina, Viktorija

2016-01-01

In the current study, we have examined the possibility to improve the biocompatibility of the (TiZrNbTaHf)C through replacement of either Ti or Ta by Si. The coatings were deposited on Si and 316L stainless steel substrates by magnetron sputtering in an Ar+CH4 mixed atmosphere and were examined for elemental composition, chemical bonds, surface topography, surface electrical charge and biocompatible characteristics. The net surface charge was evaluated at nano and macroscopic scale by measuring the electrical potential and work function, respectively. The biocompatible tests comprised determination of cell viability and cell attachment to the coated surface. The deposited coatings had C/(metal+Si) ratios close to unity, while a mixture of metallic carbide, free-carbon and oxidized species formed on the film surface. The coatings’ surfaces were smooth and no influence of surface roughness on electrical charge or biocompatibility was found. The biocompatible characteristics correlated well with the electrical potential/work function, suggesting a significant role of surface charge in improving biocompatibility, particularly cell attachment to coating's surface. Replacement of either Ti or Ta by Si in the (TiZrNbTaHf)C coating led to an enhanced surface electrical charge, as well as to superior biocompatible properties, with best results for the (TiZrNbSiHf)C coating. PMID:27571361

Tuning the acid/base properties of nanocarbons by functionalization via amination.

PubMed

Arrigo, Rosa; Hävecker, Michael; Wrabetz, Sabine; Blume, Raoul; Lerch, Martin; McGregor, James; Parrott, Edward P J; Zeitler, J Axel; Gladden, Lynn F; Knop-Gericke, Axel; Schlögl, Robert; Su, Dang Sheng

2010-07-21

The surface chemical properties and the electronic properties of vapor grown carbon nanofibers (VGCNFs) have been modified by treatment of the oxidized CNFs with NH(3). The effect of treatment temperature on the types of nitrogen functionalities introduced was evaluated by synchrotron based X-ray photoelectron spectroscopy (XPS), while the impact of the preparation methods on the surface acid-base properties was investigated by potentiometric titration, microcalorimetry, and zeta potential measurements. The impact of the N-functionalization on the electronic properties was measured by THz-Time Domain spectroscopy. The samples functionalized via amination are characterized by the coexistence of acidic and basic O and N sites. The population of O and N species is temperature dependent. In particular, at 873 K nitrogen is stabilized in substitutional positions within the graphitic structure, as heterocyclic-like moieties. The surface presents heterogeneously distributed and energetically different basic sites. A small amount of strong basic sites gives rise to a differential heat of CO(2) adsorption of 150 kJ mol(-1). However, when functionalization is carried out at 473 K, nitrogen moieties with basic character are introduced and the maximum heat of adsorption is significantly lower, at approximately 90 kJ mol(-1). In the latter sample, energetically different basic sites coexist with acidic oxygen groups introduced during the oxidative step. Under these conditions, a bifunctional acidic and basic surface is obtained with high hydrophilic character. N-functionalization carried out at higher temperature changes the electronic properties of the CNFs as evaluated by THz-TDS. The functionalization procedure presented in this work allows high versatility and flexibility in tailoring the surface chemistry of nanocarbon material to specific needs. This work shows the potential of the N-containing nanocarbon materials obtained via amination in catalysis as well as electronic device materials.

Nanoscale electrical property studies of individual GeSi quantum rings by conductive scanning probe microscopy.

PubMed

Lv, Yi; Cui, Jian; Jiang, Zuimin M; Yang, Xinju

2012-11-29

The nanoscale electrical properties of individual self-assembled GeSi quantum rings (QRs) were studied by scanning probe microscopy-based techniques. The surface potential distributions of individual GeSi QRs are obtained by scanning Kelvin microscopy (SKM). Ring-shaped work function distributions are observed, presenting that the QRs' rim has a larger work function than the QRs' central hole. By combining the SKM results with those obtained by conductive atomic force microscopy and scanning capacitance microscopy, the correlations between the surface potential, conductance, and carrier density distributions are revealed, and a possible interpretation for the QRs' conductance distributions is suggested.

Atomic-Scale Structure of the Hematite α-Fe2O3(11̅02) “R-Cut” Surface

PubMed Central

2017-01-01

The α-Fe2O3(11̅02) surface (also known as the hematite r-cut or (012) surface) was studied using low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning tunneling microscopy (STM), noncontact atomic force microscopy (nc-AFM), and ab initio density functional theory (DFT)+U calculations. Two surface structures are stable under ultrahigh vacuum (UHV) conditions; a stoichiometric (1 × 1) surface can be prepared by annealing at 450 °C in ≈10–6 mbar O2, and a reduced (2 × 1) reconstruction is formed by UHV annealing at 540 °C. The (1 × 1) surface is close to an ideal bulk termination, and the undercoordinated surface Fe atoms reduce the surface bandgap by ≈0.2 eV with respect to the bulk. The work function is measured to be 5.7 ± 0.2 eV, and the VBM is located 1.5 ± 0.1 eV below EF. The images obtained from the (2 × 1) reconstruction cannot be reconciled with previously proposed models, and a new “alternating trench” structure is proposed based on an ordered removal of lattice oxygen atoms. DFT+U calculations show that this surface is favored in reducing conditions and that 4-fold-coordinated Fe2+ cations at the surface introduce gap states approximately 1 eV below EF. The work function on the (2 × 1) termination is 5.4 ± 0.2 eV. PMID:29492182

Increasing the Functional Culture Content of the Foreign Language Class.

ERIC Educational Resources Information Center

Spinelli, Emily

An important category of culture to include in second language curriculum is functional culture, defined as the elements of surface and deep culture as well as civilization that must be learned to function while traveling, living, studying, or working in a foreign culture. Elements of functional culture include acting appropriately in everyday…

Functional materials based on carbon nanotubes: Carbon nanotube actuators and noncovalent carbon nanotube modification

NASA Astrophysics Data System (ADS)

Fifield, Leonard S.

Carbon nanotubes have attractive inherent properties that encourage the development of new functional materials and devices based on them. The use of single wall carbon nanotubes as electromechanical actuators takes advantage of the high mechanical strength, surface area and electrical conductivity intrinsic to these molecules. The work presented here investigates the mechanisms that have been discovered for actuation of carbon nanotube paper: electrostatic, quantum chemical charge injection, pneumatic and viscoelastic. A home-built apparatus for the measurement of actuation strain is developed and utilized in the investigation. An optical fiber switch, the first demonstrated macro-scale device based on the actuation of carbon nanotubes, is described and its performance evaluated. Also presented here is a new general process designed to modify the surface of carbon nanotubes in a non-covalent, non-destructive way. This method can be used to impart new functionalities to carbon nanotube samples for a variety of applications including sensing, solar energy conversion and chemical separation. The process described involves the achievement of large degrees of graphitic surface coverage with polycyclic aromatic hydrocarbons through the use of supercritical fluids. These molecules are bifunctional agents that anchor a desired chemical group to the aromatic surface of the carbon nanotubes without adversely disrupting the conjugated backbone that gives rise the attractive electronic and physical properties of the nanotubes. Both the nanotube functionalization work and the actuator work presented here emphasize how an understanding and control of nanoscale structure and phenomena can be of vital importance in achieving desired performance for active materials. Opportunities for new devices with improved function over current state-of-the-art can be envisioned and anticipated based on this understanding and control.

Positronium formation at Si surfaces

NASA Astrophysics Data System (ADS)

Kawasuso, A.; Maekawa, M.; Miyashita, A.; Wada, K.; Kaiwa, T.; Nagashima, Y.

2018-06-01

Positronium formation at Si(111) and Si(001) surfaces has been investigated by changing the doping level systematically over the range 300-1000 K. The temperature dependence of the positronium fraction varied with the doping condition, and there were practically no differences between the two surface orientations. In heavily doped n -type Si (n ≳1018cm-3) , the positronium fraction (IPs) increased above 700 K and reached more than 95% at 1000 K. In undoped and lightly doped Si (n , p ≲1015cm-3 ), IPs decreased from 300 to 500 K and increased above 700 K. In heavily doped p -type Si (p ≳1018cm-3 ), IPs increased in two steps: one at 500-600 K and one above 700 K. Overall, the positronium fraction increased with the amount of n -type doping. These phenomena were found to be dominated by two kinds of positronium with energies of 0.6-1.5 eV and 0.1-0.2 eV, which were attributed to the work-function mechanism and the surface-positron-mediated process, respectively, with contributions from conduction electrons. The positron work function was estimated to be positive. This agrees with first-principles calculation. The positive positron work function implies that the formation of excitonic electron-positron bound states begins in the bulk subsurface region and transits to the final positronium state in the vacuum.

Modification of carbon fiber surfaces via grafting with Meldrum's acid

NASA Astrophysics Data System (ADS)

Cuiqin, Fang; Jinxian, Wu; Julin, Wang; Tao, Zhang

2015-11-01

The mechanism of Meldrum's acid modifying carbon fiber surfaces was investigated in this work. The existing carbonyl groups of carbon fibers were grafted with Meldrum's acid to create carboxylic functionalized surfaces. The surface functionalization effect was detected with X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), atomic force microscopy (AFM), and thermogravimetric analysis (TGA). The XPS results showed that the relative content of carboxylic groups on carbon fiber surfaces was increased from initial 1.41% to 7.84%, however, that of carbonyl groups was decreased from 23.11% to 13.28% after grafting reaction. The SEM, AFM and TGA results indicated that the surfaces of carbon fibers neither etched nor generated coating. The tensile strength of carbon fibers was preserved after grafting reaction according to single fiber tensile strength tests. The fibers were well combined with matrix and the maximal interlaminar shear strength (ILSS) of carbon fiber/epoxy resin composites was sharply increased approximately 74% after functionalization. The effects of acetic acid and sonication on the degree of the surface functionalization were also studied.

Electric field effect on the electronic structure of 2D Y2C electride

NASA Astrophysics Data System (ADS)

Oh, Youngtek; Lee, Junsu; Park, Jongho; Kwon, Hyeokshin; Jeon, Insu; Wng Kim, Sung; Kim, Gunn; Park, Seongjun; Hwang, Sung Woo

2018-07-01

Electrides are ionic compounds in which electrons confined in the interstitial spaces serve as anions and are attractive owing to their exotic physical and chemical properties in terms of their low work function and efficient charge-transfer characteristics. Depending on the topology of the anionic electrons, the surface electronic structures of electrides can be significantly altered. In particular, the electronic structures of two-dimensional (2D) electride surfaces are of interest because the localized anionic electrons at the interlayer space can be naturally exposed to cleaved surfaces. In this paper, we report the electronic structure of 2D Y2C electride surface using scanning tunneling microscopy (STM) and first-principles calculations, which reveals that anionic electrons at a cleaved surface are absorbed by the surface and subsequently resurged onto the surface due to an applied electric field. We highlight that the estranged anionic electrons caused by the electric field occupy the slightly shifted crystallographic site compared with a bulk Y2C electride. We also measure the work function of the Y2C single crystal, and it shows a slightly lower value than the calculated one, which appears to be due to the electric field from the STM junction.

Bioconjugate functionalization of thermally carbonized porous silicon using a radical coupling reaction†

PubMed Central

Sciacca, Beniamino; Alvarez, Sara D.; Geobaldo, Francesco; Sailor, Michael J.

2011-01-01

The high stability of Salonen’s thermally carbonized porous silicon (TCPSi) has attracted attention for environmental and biochemical sensing applications, where corrosion-induced zero point drift of porous silicon-based sensor elements has historically been a significant problem. Prepared by the high temperature reaction of porous silicon with acetylene gas, the stability of this silicon carbide-like material also poses a challenge—many sensor applications require a functionalized surface, and the low reactivity of TCPSi has limited the ability to chemically modify its surface. This work presents a simple reaction to modify the surface of TCPSi with an alkyl carboxylate. The method involves radical coupling of a dicarboxylic acid (sebacic acid) to the TCPSi surface using a benzoyl peroxide initiator. The grafted carboxylic acid species provides a route for bioconjugate chemical modification, demonstrated in this work by coupling propylamine to the surface carboxylic acid group through the intermediacy of pentafluorophenol and 1-ethyl-3-[3-dimethylaminopropyl]carbodiimide hydrochloride (EDC). The stability of the carbonized porous Si surface, both before and after chemical modification, is tested in phosphate buffered saline solution and found to be superior to either hydrosilylated (with undecylenic acid) or thermally oxidized porous Si surfaces. PMID:20967329

Investigation of Surface Sulfurization in CuIn1-x Gax S2-y Sey Thin Films by Using Kelvin Probe Force Microscopy.

PubMed

Kim, Haeri; Park, Se Jin; Kim, Byungwoo; Hwang, Yun Jeong; Min, Byoung Koun

2018-02-05

CuIn 1-x Ga x S 2-y Se y (CIGSSe) thin films have attracted a great deal of attention as promising absorbing materials for solar cell applications, owing to their favorable optical properties (e.g. a direct band gap and high absorption coefficients) and stable structure. Many studies have sought to improve the efficiency of solar cells using these films, and it has been found that surface modification through post-heat treatment can lead to surface passivation of surface defects and a subsequent increase in efficiency. The surface properties of solution-processed CIGSSe films are considered to be particularly important in this respect, owing to the fact that they are more prone to defects. In this work, CIGSSe thin films with differing S/Se ratios at their surface were synthesized by using a precursor solution and post-sulfurization heat treatment. These CIGSSe thin films were investigated with current-voltage and Kelvin probe force microscope (KPFM) analyses. Surface photovoltage (SPV), which is the difference in the work function in the dark and under illumination, was measured by using KPFM, which can examine the screening and the modification of surface charge through carrier trapping. As the concentration of S increases on the CIGSSe film surface, higher work functions and more positive SPV values were observed. Based on these measurements, we inferred the band-bending behavior of CIGSSe absorber films and proposed reasons for the improvement in solar cell performance. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Decreased Charge Transport Barrier and Recombination of Organic Solar Cells by Constructing Interfacial Nanojunction with Annealing-Free ZnO and Al Layers.

PubMed

Liu, Chunyu; Zhang, Dezhong; Li, Zhiqi; Zhang, Xinyuan; Guo, Wenbin; Zhang, Liu; Ruan, Shengping; Long, Yongbing

2017-07-05

To overcome drawbacks of the electron transport layer, such as complex surface defects and unmatched energy levels, we successfully employed a smart semiconductor-metal interfacial nanojunciton in organic solar cells by evaporating an ultrathin Al interlayer onto annealing-free ZnO electron transport layer, resulting in a high fill factor of 73.68% and power conversion efficiency of 9.81%. The construction of ZnO-Al nanojunction could effectively fill the surface defects of ZnO and reduce its work function because of the electron transfer from Al to ZnO by Fermi level equilibrium. The filling of surface defects decreased the interfacial carrier recombination in midgap trap states. The reduced surface work function of ZnO-Al remodulated the interfacial characteristics between ZnO and [6,6]-phenyl C71-butyric acid methyl ester (PC 71 BM), decreasing or even eliminating the interfacial barrier against the electron transport, which is beneficial to improve the electron extraction capacity. The filled surface defects and reduced interfacial barrier were realistically observed by photoluminescence measurements of ZnO film and the performance of electron injection devices, respectively. This work provides a simple and effective method to simultaneously solve the problems of surface defects and unmatched energy level for the annealing-free ZnO or other metal oxide semiconductors, paving a way for the future popularization in photovoltaic devices.

Electrical characteristics of n-GaN Schottky contacts on cleaved surfaces of free-standing substrates: Metal work function dependence of Schottky barrier height

NASA Astrophysics Data System (ADS)

Imadate, Hiroyoshi; Mishima, Tomoyoshi; Shiojima, Kenji

2018-04-01

We report the electrical characteristics of Schottky contacts with nine different metals (Ag, Ti, Cr, W, Mo, Au, Pd, Ni, and Pt) formed on clean m-plane surfaces by cleaving freestanding GaN substrates, compared with these of contacts on Ga-polar c-plane n-GaN surfaces grown on GaN substrates. The n-values from the forward current–voltage (I–V) characteristics are as good as 1.02–1.18 and 1.02–1.09 for the m- and c-plane samples, respectively. We found that the reverse I–V curves of both samples can be explained by the thermionic field emission theory, and that the Schottky barrier height of the cleaved m-plane contacts shows a metal work function dependence.

Efficient Means of Detecting Neutral Atoms in Space

NASA Astrophysics Data System (ADS)

Zinicola, W. N.

2006-12-01

This summer, The Society of Physics Students granted me the opportunity to participate in an internship for The National Aeronautics and Space Administration (NASA) and The University of Maryland. Our chief interest was analyzing low energy neutral atoms that were created from random interactions of ions in space plasma. From detecting these neutrals one can project a image of what the plasma's composition is, and how this plasma changes through interactions with the solar wind. Presently, low energy neutral atom detectors have poor efficiency, typically in the range of 1%. Our goal was to increase this efficiency. To detect low energy neutrals we must first convert them from neutral molecules to negatively charged ions. Once converted, these "new" negatively charged ions can be easily detected and completely analyzed giving us information about their energy, mass, and instantaneous direction. The efficiency of the detector is drastically affected by the surface used for converting these neutrals. My job was first to create thin metal conversion surfaces. Then, using an X-ray photoelectron spectrometer, analyze atomic surface composition and gather work function values. Once the work function values were known we placed the surfaces in our neutral detector and measured their conversion efficiencies. Finally, a relation between the work function of the metal surface an its conversion efficiency was generated. With this relationship accurately measured one could use this information to help give suggestions on what surface would be the best to increase our detection efficiency. If we could increase the efficiency of these low energy neutral atom detectors by even 1% we would be able to decrease the size of the detector therefore making it cheaper and more applicable for space exploration.* * A special thanks to Dr. Michael Coplan of the University of Maryland for his support and guidance through all my research.

Surface functionalization of polyamide fiber via dopamine polymerization

NASA Astrophysics Data System (ADS)

Kuang, Xiao-Hui; Guan, Jin-Ping; Tang, Ren-Cheng; Chen, Guo-Qiang

2017-09-01

The oxidative polymerization of dopamine for the functional surface modification of textile fibers has drawn great attention. In this work, the functionalization of polyamide fiber via dopamine polymerization was studied with the aim of the fabrication of hydrophilic and antistatic surface. The conditions of dopamine application were first discussed in the absence of specific oxidants in terms of the apparent color depth of polyamide fiber. Dopamine concentration, pH and time were found to exert great impact on color depth. The highest color depth was achieved at pH 8.5. In the process of modification, polydopamine was deposited onto the surface of polyamide fiber. The modified polyamide fiber displayed a yellowish brown color with excellent wash and light color fastness, and exhibited good hydrophilic, UV protection and antistatic effects. A disadvantage of the present approach was the slow rate of dopamine polymerization and functionalization.

Fabrication of nonfouling, bactericidal, and bacteria corpse release multifunctional surface through surface-initiated RAFT polymerization.

PubMed

Wang, Bailiang; Ye, Zi; Tang, Yihong; Han, Yuemei; Lin, Quankui; Liu, Huihua; Chen, Hao; Nan, Kaihui

Infections after surgery or endophthalmitis are potentially blinding complications caused by bacterial adhesion and subsequent biofilm formation on the intraocular lens. Neither single-function anti-adhesion surface nor contacting killing surface can exhibit ideal antibacterial function. In this work, a novel (2-(dimethylamino)-ethyl methacrylate- co -2-methacryloyloxyethyl phosphorylcholine) (p (DMAEMA- co -MPC)) brush was synthesized by "grafting from" method through reversible-addition fragmentation chain transfer polymerization. 1-Bromoheptane was used to quaternize the p (DMAEMA- co -MPC) brush coating and to endow the surface with bactericidal function. The success of the surface functionalization was confirmed by atomic force microscopy, water contact angle, and spectroscopic ellipsometry. The quaternary ammonium salt units were employed as efficient disinfection that can eliminate bacteria through contact killing, whereas the 2-methacryloyloxyethyl phosphorylcholine units were introduced to suppress unwanted nonspecific adsorption. The functionalized poly(dimethyl siloxane) surfaces showed efficiency in reducing bovine serum albumin adsorption and in inhibiting bacteria adhesion and biofilm formation. The copolymer brushes also demonstrated excellent bactericidal function against gram-positive ( Staphylococcus aureus ) bacteria measured by bacteria live/dead staining and shake-flask culture methods. The surface biocompatibility was evaluated by morphology and activity measurement with human lens epithelial cells in vitro. The achievement of the p (DMAEMA + - co -MPC) copolymer brush coating with nonfouling, bactericidal, and bacteria corpse release properties can be used to modify intraocular lenses.

Grafting of functionalized polymer on porous silicon surface using Grignard reagent

NASA Astrophysics Data System (ADS)

Tighilt, F.-Z.; Belhousse, S.; Sam, S.; Hamdani, K.; Lasmi, K.; Chazalviel, J. N.; Gabouze, N.

2017-11-01

Recently, considerable attention has been paid to the manipulation and the control of the physicochemical properties of porous silicon surfaces because of their crucial importance to the modern microelectronics industry. Hybrid structures consisting of deposited polymer on porous silicon surfaces are important to applications in microelectronics, photovoltaics and sensors (Ensafi et al., 2016; Kashyout et al., 2015; Osorio et al.; 2015; Hejjo et al., 2002) [1-4]. In many cases, the polymer can provide excellent mechanical and chemical protection of the substrate, changes the electrochemical interface characteristics of the substrate, and provides new ways to the functionalization of porous silicon surfaces for molecular recognition and sensing. In this work, porous silicon surface was modified by anodic treatment in ethynylmagnesium bromide electrolyte leading to the formation of a polymeric layer bearing some bromine substituents. Subsequently, the formed polymer is functionalized with amine molecules containing functional groups (carboxylic acid or pyridine) by a substitution reaction between bromine sites and amine groups (Hofmann reaction). The chemical composition of the modified porous silicon surfaces was investigated and the grafting of polymeric chains and functional groups on the porous silicon surface was confirmed by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) which displayed the principal characteristic peaks attributed to the different functional groups. Furthermore, the surface of the material was examined by scanning electron microscopy (SEM).

Fabrication of nonfouling, bactericidal, and bacteria corpse release multifunctional surface through surface-initiated RAFT polymerization

PubMed Central

Wang, Bailiang; Ye, Zi; Tang, Yihong; Han, Yuemei; Lin, Quankui; Liu, Huihua; Chen, Hao; Nan, Kaihui

2017-01-01

Infections after surgery or endophthalmitis are potentially blinding complications caused by bacterial adhesion and subsequent biofilm formation on the intraocular lens. Neither single-function anti-adhesion surface nor contacting killing surface can exhibit ideal antibacterial function. In this work, a novel (2-(dimethylamino)-ethyl methacrylate-co-2-methacryloyloxyethyl phosphorylcholine) (p (DMAEMA-co-MPC)) brush was synthesized by “grafting from” method through reversible–addition fragmentation chain transfer polymerization. 1-Bromoheptane was used to quaternize the p (DMAEMA-co-MPC) brush coating and to endow the surface with bactericidal function. The success of the surface functionalization was confirmed by atomic force microscopy, water contact angle, and spectroscopic ellipsometry. The quaternary ammonium salt units were employed as efficient disinfection that can eliminate bacteria through contact killing, whereas the 2-methacryloyloxyethyl phosphorylcholine units were introduced to suppress unwanted nonspecific adsorption. The functionalized poly(dimethyl siloxane) surfaces showed efficiency in reducing bovine serum albumin adsorption and in inhibiting bacteria adhesion and biofilm formation. The copolymer brushes also demonstrated excellent bactericidal function against gram-positive (Staphylococcus aureus) bacteria measured by bacteria live/dead staining and shake-flask culture methods. The surface biocompatibility was evaluated by morphology and activity measurement with human lens epithelial cells in vitro. The achievement of the p (DMAEMA+-co-MPC) copolymer brush coating with nonfouling, bactericidal, and bacteria corpse release properties can be used to modify intraocular lenses. PMID:28053527

Zinc Oxide Nanowire Interphase for Enhanced Lightweight Polymer Fiber Composites

NASA Technical Reports Server (NTRS)

Sodano, Henry A.; Brett, Robert

2011-01-01

The objective of this work was to increase the interfacial strength between aramid fiber and epoxy matrix. This was achieved by functionalizing the aramid fiber followed by growth of a layer of ZnO nanowires on the fiber surface such that when embedded into the polymer, the load transfer and bonding area could be substantially enhanced. The functionalization procedure developed here created functional carboxylic acid surface groups that chemically interact with the ZnO and thus greatly enhance the strength of the interface between the fiber and the ZnO.

Ferroelectric and multiferroic domain imaging by Laser-induced photoemission microscopy

NASA Astrophysics Data System (ADS)

Hoefer, Anke; Fechner, Michael; Duncker, Klaus; Mertig, Ingrid; Widdra, Wolf

2013-03-01

The ferroelectric as well as multiferroic surface domain structures of BaTiO3(001) and BiFeO3(001) are imaged based on photoemission electron microscopy (PEEM) by femtosecond laser threshold excitation under UHV conditions. For well-prepared BaTiO3(001), three ferroelectric domain types are clearly discriminable due to work function differences. At room temperature, the surface domains resemble the known ferroelectric domain structure of the bulk. Upon heating above the Curie point of 400 K, the specific surface domain pattern remains up to 500 K. Ab-initio calculations explain this observation by a remaining tetragonal distortion of the topmost unit cells stabilized by a surface relaxation. The (001) surface of the single-phase multiferroic BiFeO3 which is ferroelectric and antiferromagnetic, shows clear ferroelectric work function contrast in PEEM. Additionally, the multiferroic domains show significant linear dichroism. The observation of a varying dichroism for different ferroelectric domains can be explained based on the coupled ferroelectric-antiferromagnetic order in BiFeO3. It demonstrates multiferroic imaging of different domain types within a single, lab-based experiment.

Influence of Input Hardware and Work Surface Angle on Upper Limb Posture in a Hybrid Computer Workstation.

PubMed

Kingston, David C; Riddell, Maureen F; McKinnon, Colin D; Gallagher, Kaitlin M; Callaghan, Jack P

2016-02-01

We evaluated the effect of work surface angle and input hardware on upper-limb posture when using a hybrid computer workstation. Offices use sit-stand and/or tablet workstations to increase worker mobility. These workstations may have negative effects on upper-limb joints by increasing time spent in non-neutral postures, but a hybrid standing workstation may improve working postures. Fourteen participants completed office tasks in four workstation configurations: a horizontal or sloped 15° working surface with computer or tablet hardware. Three-dimensional right upper-limb postures were recorded during three tasks: reading, form filling, and writing e-mails. Amplitude probability distribution functions determined the median and range of upper-limb postures. The sloped-surface tablet workstation decreased wrist ulnar deviation by 5° when compared to the horizontal-surface computer when reading. When using computer input devices (keyboard and mouse), the shoulder, elbow, and wrist were closest to neutral joint postures when working on a horizontal work surface. The elbow was 23° and 15° more extended, whereas the wrist was 6° less ulnar deviated, when reading compared to typing forms or e-mails. We recommend that the horizontal-surface computer configuration be used for typing and the sloped-surface tablet configuration be used for intermittent reading tasks in this hybrid workstation. Offices with mobile employees could use this workstation for alternating their upper-extremity postures; however, other aspects of the device need further investigation. © 2015, Human Factors and Ergonomics Society.

Modeling Water Redistribution in a Near-Surface Arid Soil

NASA Astrophysics Data System (ADS)

Luo, Y.; Ghezzehei, T. A.; Berli, M.; Dijkema, J.; Koonce, J.

2017-12-01

Desert soils cover about one third of the Earth's land surface and play an important role in the ecology and hydrology of arid environments. Despite their large extend, relatively little is known about their near-surface (top centimeters to meter) water dynamics. Recent studies by Koonce (2016) and Dijkema et al. (2017) shed light on the water dynamics of near-surface arid soil but also revealed some of the challenges to simulate the water redistribution in arid soils. The goal of this study was to improve water redistribution simulations in near-surface arid soils by employing more advanced hydraulic conductivity functions. Expanding on the work by Dijkema et al. (2017), we used a HYDRUS-1D model with different hydraulic conductivity functions to simulate water redistribution within the soil as a function of precipitation, evaporation and drainage. Model calculations were compared with measured data from the SEPHAS weighing lysimeters in Boulder City, NV. Preliminary results indicate that water redistribution simulations of near-surface arid soils can be improved by using hydraulic conductivity functions that can capture capillary, film and vapor flow, like for example the Peter-Durner-Iden (PDI) model.

‘Action’ on structured freeform surfaces

NASA Astrophysics Data System (ADS)

Whitehouse, David J.

2018-06-01

Surfaces are becoming more complex partly due to the more complicated function required of them and partly due to the introduction of different manufacturing processes. These have thrown into relief the need to consider new ways of measuring and characterizing such surfaces and more importantly to make such characterization more relevant by tying together the geometry and the function more closely. The surfaces which have freeform and structure have been chosen to be a carrier for this investigation because so far there has been little work carried out in this neglected but potentially important area. This necessitates the development of a strategy for their characterization. In this article, some ways have been found of identifying possible strategies for tackling this characterization problem but also linking this characterization to performance and manufacture, based in part on the principles of least action and on the way that nature has evolved to solve the marriage of flexible freeform geometry, structure and function. Recommendations are made for the most suitable surface parameter to use which satisfies the requirement for characterizing structured freeform surfaces as well as utilizing ‘Action’ to predict functionality.

Microcontact printing of self-assembled monolayers to pattern the light-emission of polymeric light-emitting diodes

NASA Astrophysics Data System (ADS)

Brondijk, J. J.; Li, X.; Akkerman, H. B.; Blom, P. W. M.; de Boer, B.

2009-04-01

By patterning a self-assembled monolayer (SAM) of thiolated molecules with opposing dipole moments on a gold anode of a polymer light-emitting diode (PLED), the charge injection and, therefore, the light-emission of the device can be controlled with a micrometer-scale resolution. Gold surfaces were modified with SAMs based on alkanethiols and perfluorinated alkanethiols, applied by microcontact printing, and their work functions have been measured. The molecules form a chemisorbed monolayer of only ˜1.5 nm on the gold surface, thereby locally changing the work function of the metal. Kelvin probe measurements show that the local work function can be tuned from 4.3 to 5.5 eV, which implies that this anode can be used as a hole blocking electrode or as a hole injecting electrode, respectively, in PLEDs based on poly( p-phenylene vinylene) (PPV) derivatives. By microcontact printing of SAMs with opposing dipole moments, the work function was locally modified and the charge injection in the PLED could be controlled down to the micrometer length scale. Consequently, the local light-emission exhibits a high contrast. Microcontact printing of SAMs is a simple and inexpensive method to pattern, with micrometer resolution, the light-emission for low-end applications like static displays.

Testing a full‐range soil‐water retention function in modeling water potential and temperature

USGS Publications Warehouse

Andraski, Brian J.; Jacobson, Elizabeth A.

2000-01-01

Recent work has emphasized development of full‐range water‐retention functions that are applicable under both wet and dry soil conditions, but evaluation of such functions in numerical modeling has been limited. Here we show that simulations using the Rossi‐Nimmo (RN) full‐range function compared favorably with those using the common Brooks‐Corey function and that the RN function can improve prediction of water potentials in near‐surface soil, particularly under dry conditions. Simulations using the RN function also improved prediction of temperatures throughout the soil profile. Such improvements could be important for calculations of liquid and vapor flow in near‐surface soils and in deep unsaturated zones of arid and semiarid regions.

Tuning the reactivity of semiconductor surfaces by functionalization with amines of different basicity

PubMed Central

Bent, Stacey F.; Kachian, Jessica S.; Rodríguez-Reyes, Juan Carlos F.; Teplyakov, Andrew V.

2011-01-01

Surface functionalization of semiconductors has been the backbone of the newest developments in microelectronics, energy conversion, sensing device design, and many other fields of science and technology. Over a decade ago, the notion of viewing the surface itself as a chemical reagent in surface reactions was introduced, and adding a variety of new functionalities to the semiconductor surface has become a target of research for many groups. The electronic effects on the substrate have been considered as an important consequence of chemical modification. In this work, we shift the focus to the electronic properties of the functional groups attached to the surface and their role on subsequent reactivity. We investigate surface functionalization of clean Si(100)-2 × 1 and Ge(100)-2 × 1 surfaces with amines as a way to modify their reactivity and to fine tune this reactivity by considering the basicity of the attached functionality. The reactivity of silicon and germanium surfaces modified with ethylamine (CH3CH2NH2) and aniline (C6H5NH2) is predicted using density functional theory calculations of proton attachment to the nitrogen of the adsorbed amine to differ with respect to a nucleophilic attack of the surface species. These predictions are then tested using a model metalorganic reagent, tetrakis(dimethylamido)titanium (((CH3)2N)4Ti, TDMAT), which undergoes a transamination reaction with sufficiently nucleophilic amines, and the reactivity tests confirm trends consistent with predicted basicities. The identity of the underlying semiconductor surface has a profound effect on the outcome of this reaction, and results comparing silicon and germanium are discussed. PMID:21068370

Electronic and chemical structure of the H 2O/GaN(0001) interface under ambient conditions

DOE PAGES

Zhang, Xueqiang; Ptasinska, Sylwia

2016-04-25

We employed ambient pressure X-ray photoelectron spectroscopy to investigate the electronic and chemical properties of the H 2O/GaN(0001) interface under elevated pressures and/or temperatures. A pristine GaN(0001) surface exhibited upward band bending, which was partially flattened when exposed to H 2O at room temperature. However, the GaN surface work function was slightly reduced due to the adsorption of molecular H 2O and its dissociation products. At elevated temperatures, a negative charge generated on the surface by a vigorous H 2O/GaN interfacial chemistry induced an increase in both the surface work function and upward band bending. We tracked the dissociative adsorptionmore » of H 2O onto the GaN(0001) surface by recording the core-level photoemission spectra and obtained the electronic and chemical properties at the H 2O/GaN interface under operando conditions. In conclusion, our results suggest a strong correlation between the electronic and chemical properties of the material surface, and we expect that their evolutions lead to significantly different properties at the electrolyte/ electrode interface in a photoelectrochemical solar cell.« less

Device for providing high-intensity ion or electron beam

DOEpatents

McClanahan, Edwin D.; Moss, Ronald W.

1977-01-01

A thin film of a low-thermionic-work-function material is maintained on the cathode of a device for producing a high-current, low-pressure gas discharge by means of sputter deposition from an auxiliary electrode. The auxiliary electrode includes a surface with a low-work-function material, such as thorium, uranium, plutonium or one of the rare earth elements, facing the cathode but at a disposition and electrical potential so as to extract ions from the gas discharge and sputter the low-work-function material onto the cathode. By continuously replenishing the cathode film, high thermionic emissions and ion plasmas can be realized and maintained over extended operating periods.

Adsorption of xenon on vicinal copper and platinum surfaces

NASA Astrophysics Data System (ADS)

Baker, Layton

The adsorption of xenon was studied on Cu(111), Cu(221), Cu(643) and on Pt(111), Pt(221), and Pt(531) using low energy electron diffraction (LEED), temperature programmed desorption (TPD) of xenon, and ultraviolet photoemission of adsorbed xenon (PAX). These experiments were performed to study the atomic and electronic structure of stepped and step-kinked, chiral metal surfaces. Xenon TPD and PAX were performed on each surface in an attempt to titrate terrace, step edge, and kink adsorption sites by adsorption energetics (TPD) and local work function differences (PAX). Due to the complex behavior of xenon on the vicinal copper and platinum metal surfaces, adsorption sites on these surfaces could not be adequately titrated by xenon TPD. On Cu(221) and Cu(643), xenon desorption from step adsorption sites was not apparent leading to the conclusion that the energy difference between terrace and step adsorption is minuscule. On Pt(221) and Pt(531), xenon TPD indicated that xenon prefers to bond at step edges and that the xenon-xenon interaction at step edges in repulsive but no further indication of step-kink adsorption was observed. The Pt(221) and Pt(531) TPD spectra indicated that the xenon overlayer undergoes strong compression near monolayer coverage on these surfaces due to repulsion between step-edge adsorbed xenon and other encroaching xenon atoms. The PAX experiments on the copper and platinum surfaces demonstrated that the step adsorption sites have lower local work functions than terrace adsorption sites and that higher step density leads to a larger separation in the local work function of terrace and step adsorption sites. The PAX spectra also indicated that, for all surfaces studied at 50--70 K, step adsorption is favored at low coverage but the step sites are not saturated until monolayer coverage is reached; this observation is due to the large entropy difference between terrace and step adsorption states and to repulsive interactions between xenon atoms adsorbed at step edges (on the platinum surfaces). The results herein provide several novel observations regarding the adsorptive behavior of xenon on vicinal copper and platinum surfaces.

Study of NTA-Nickel (II) Motif Functionalization for Binding of Histidine-Tagged Proteins by a Whispering Gallery Mode Resonator

NASA Astrophysics Data System (ADS)

Khuong, Anne Chudolij

This work demonstrates the viability of the whispering gallery mode (WGM) photonic sensing method for use as a biosensor by demonstrating a surface immobilization strategy for histidine tagged biomolecules to the WGM sensor surface. The WGM resonator is a dielectric spherical microstructure that can sustain high-Q electromagnetic waves confined to the sphere by total internal reflection. Light circumnavigates the periphery of the WGM resonator and when the trapped light constructively superimposes onto itself on the round trip, a resonance condition is achieved. Because of minimal loss due to reflection, these modes can reach unusually high quality factors. When a change occurs in the evanescent field at the boundary of the resonator and surrounding environment, such as when a molecule binds to the resonator surface, a shift results in the resonance wavelength; this enables the WGM resonator to be used as a sensor. WGM optical biosensors offer a powerful alternative to conventional analytical techniques due to their high sensitivity, specificity and their ability to directly detect label-free events in real time. There has been considerable growth in this field over the last decade and potential applications to medical and biotechnological research are numerous; however, there are still obstacles limiting the widespread commercial use of these devices. The obstacle we address in this work relates to a general fundamental difficulty incorporating biomaterial into biosensors. We demonstrate a specific and controlled functionalization strategy intended for subsequent assimilation of biomolecules onto the WGM resonator surface. We have developed a general method which can be used to controllably immobilize recombinant proteins to WGM silica surfaces via their histidine tags. In the work presented herein we monitor by WGM, in real time, a two step functionalization strategy to incorporate an NTA-Ni2+ motif onto the surface of a WGM resonator. We estimated the equilibrium constant and surface the density for each of the two reaction steps. Our NTA-Ni2+ functionalized resonator can be used to immobilize histidine tagged biomolecules for subsequent interrogation of protein-protein or protein-ligand binding events and provides a general platform to immobilize biomolecules to WGM biosensors.

Exploiting the flexibility and the polarization of ferroelectric perovskite surfaces to achieve efficient photochemistry and enantiospecificity

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

Rappe, Andrew

This research project explored the catalytic properties of complex surfaces of functional materials. The PI used first-principles density functional theory (DFT) calculations to explore a tightly integrated set of properties. The physical properties of complex functional materials that influence surface chemistry were explored, including bulk and surface electric dipoles, and surface conductivity. The energetic, compositional, electronic, and chemical properties of the surfaces of these materials were explored in detail, and connections between material properties and chemical reactivity were established. This project led to 28 publications, including Nat. Comm., JACS, 3 PRL, 7 PRB, 2 ACS Nano, 2 Nano Lett., 4more » JPCL, 2 JCP, Chem. Mater., ACS Appl. Mater. Interfaces, Phys. Rev. Appl., and a U.S. Patent on surface catalysts. The key accomplishments in this project involved work in six coordinated areas: pioneering ways to control bulk dipoles in order to dynamically affect catalysis, exploring novel ways of bringing charge to the surface for redox catalysis, nonstoichiometric surfaces offering new sites for heterogeneous catalysis, illustrating how surface catalysis responds to applied pressure, catalytic growth of carbon-based materials, and new computational methods allowing more accurate exploration of molecule-surface interactions« less

Preparation of protein- and cell-resistant surfaces by hyperthermal hydrogen induced cross-linking of poly(ethylene oxide).

PubMed

Bonduelle, Colin V; Lau, Woon M; Gillies, Elizabeth R

2011-05-01

The functionalization of surfaces with poly(ethylene oxide) (PEO) is an effective means of imparting resistance to the adsorption of proteins and the attachment and growth of cells, properties that are critical for many biomedical applications. In this work, a new hyperthermal hydrogen induced cross-linking (HHIC) method was explored as a simple one-step approach for attaching PEO to surfaces through the selective cleavage of C-H bonds and subsequent cross-linking of the resulting carbon radicals. In order to study the effects of the process on the polymer, PEO-coated silicon wafers were prepared and the effects of different treatment times were investigated. Subsequently, using an optimized treatment time and a modified butyl polymer with increased affinity for PEO, the technique was applied to butyl rubber surfaces. All of the treated surfaces exhibited significantly reduced protein adsorption and cell growth relative to control surfaces and compared favorably with surfaces that were functionalized with PEO using conventional chemical methods. Thus HHIC is a simple and effective means of attaching PEO to non-functional polymer surfaces.

Hydrogen partitioning and transport in titanium aluminides

NASA Technical Reports Server (NTRS)

Han, Kwang S.; Lee, Weon S.

1993-01-01

This report gives the final summary of the research work perfomed from March 1, 1990 to August 28, 1993. Brief descriptions of the research findings are given on the surface variation of Ti-14Al-21Nb as a function of temperature under ultrahigh vacuum conditions; titanium aluminides: surface composition effects as a function of temperature; Auger electron intensity variation in oxygen-charged silver; and segregation of sulfur on a titanium surface studied by Auger electron spectroscopy. Each description details one or more of the attached corresponding figures. Published journal documents are provided as appendices to give further detail.

Fractal characterization and wettability of ion treated silicon surfaces

NASA Astrophysics Data System (ADS)

Yadav, R. P.; Kumar, Tanuj; Baranwal, V.; Vandana, Kumar, Manvendra; Priya, P. K.; Pandey, S. N.; Mittal, A. K.

2017-02-01

Fractal characterization of surface morphology can be useful as a tool for tailoring the wetting properties of solid surfaces. In this work, rippled surfaces of Si (100) are grown using 200 keV Ar+ ion beam irradiation at different ion doses. Relationship between fractal and wetting properties of these surfaces are explored. The height-height correlation function extracted from atomic force microscopic images, demonstrates an increase in roughness exponent with an increase in ion doses. A steep variation in contact angle values is found for low fractal dimensions. Roughness exponent and fractal dimensions are found correlated with the static water contact angle measurement. It is observed that after a crossover of the roughness exponent, the surface morphology has a rippled structure. Larger values of interface width indicate the larger ripples on the surface. The contact angle of water drops on such surfaces is observed to be lowest. Autocorrelation function is used for the measurement of ripple wavelength.

UV light induced surface modification of HDPE films with bioactive compounds

NASA Astrophysics Data System (ADS)

Daniloska, Vesna; Blazevska-Gilev, Jadranka; Dimova, Vesna; Fajgar, Radek; Tomovska, Radmila

2010-01-01

The development of different techniques for surface modification of polymers becomes popular in a last decade. These techniques preserve useful bulk polymer properties unchanged, while the activation of the polymer surface offers more possibilities for polymer applications. In this work, a new, one-step method for bio-activation of HDPE (high density polyethylene) surface by UV irradiation is presented. HDPE films coupled with selected active compound and a photoinitiator was treated by UV lamp, emitting light at 254 nm. For surface functionalization of HDPE films, the following compounds were employed: 2-aminopyridine (AP), N 1-(2-pyridylaminomethyl)-1,2,4-triazole (TA) and benzocaine (BC). The influence of irradiation time on the extent of surface changes was investigated. The modified polymer surfaces were investigated by Fourier transformed infrared (FTIR) and Raman spectroscopy, scanning electron microscopy (SEM) and contact angle measurements, demonstrating successful functionalization of HDPE surface.

Proceedings ICASS 2017

NASA Astrophysics Data System (ADS)

Fu, Qiang; Schaaf, Peter

2018-07-01

This special issue of the high impact international peer reviewed journal Applied Surface Science represents the proceedings of the 2nd International Conference on Applied Surface Science ICASS held 12-16 June 2017 in Dalian China. The conference provided a forum for researchers in all areas of applied surface science to present their work. The main topics of the conference are in line with the most popular areas of research reported in Applied Surface Science. Thus, this issue includes current research on the role and use of surfaces in chemical and physical processes, related to catalysis, electrochemistry, surface engineering and functionalization, biointerfaces, semiconductors, 2D-layered materials, surface nanotechnology, energy, new/functional materials and nanotechnology. Also the various techniques and characterization methods will be discussed. Hence, scientific research on the atomic and molecular level of material properties investigated with specific surface analytical techniques and/or computational methods is essential for any further progress in these fields.

Controlling Surface Termination and Facet Orientation in Cu2O Nanoparticles for High Photocatalytic Activity: A Combined Experimental and Density Functional Theory Study.

PubMed

Su, Yang; Li, Hongfei; Ma, Hanbin; Robertson, John; Nathan, Arokia

2017-03-08

Cu 2 O nanoparticles with controllable facets are of great significance for photocatalysis. In this work, the surface termination and facet orientation of Cu 2 O nanoparticles are accurately tuned by adjusting the amount of hydroxylamine hydrochloride and surfactant. It is found that Cu 2 O nanoparticles with Cu-terminated (110) or (111) surfaces show high photocatalytic activity, while other exposed facets show poor reactivity. Density functional theory simulations confirm that sodium dodecyl sulfate surfactant can lower the surface free energy of Cu-terminated surfaces, increase the density of exposed Cu atoms at the surfaces and thus benefit the photocatalytic activity. It also shows that the poor reactivity of the Cu-terminated Cu 2 O (100) surface is due to the high energy barrier of holes at the surface region.

Engineering the work function of buckled boron α-sheet by lithium adsorption: a first-principles investigation.

PubMed

Zheng, Bing; Yu, Hai-tao; Xie, Ying; Lian, Yong-fu

2014-11-26

First-principles density functional theory calculations were performed to study the effect of Li adsorption on the structural and electronic properties, particularly the work function, of boron α-sheet. The calculated binding energies indicated that boron α-sheet could be well stabilized by the adsorption of Li atoms. Furthermore, the work functions of Li-adsorbed boron α-sheets were observed to decrease drastically with increasing Li coverage. The work functions are lower than that of Mg and even, for some of them, lower than that of Ca, indicating a considerable potential application of Li-adsorbed boron α-sheets as field-emission and electrode materials. Based on the calculated geometric and electronic structures, we discuss in details some possible aspects affecting the work function. The Li coverage dependence of the work functions of Li-adsorbed boron α-sheets was further confirmed by electrostatic potential analyses. The relationship between the work function variation and the Fermi and vacuum energy level shifts was also discussed, and we observed that the variation of the work function is primarily associated with the shift of the Fermi energy level. It is the surface dipole formed by the interaction between adatoms and substrate that should be responsible for the observed variation of the work function, whereas the increasing negative charge and rumpling for boron α-sheet only play minor roles. Additionally, the effect of Li adatoms on the work function of boron α-sheet was confirmed to be much stronger than that of graphene or a graphene double layer.

Systems and methods for producing low work function electrodes

DOEpatents

Kippelen, Bernard; Fuentes-Hernandez, Canek; Zhou, Yinhua; Kahn, Antoine; Meyer, Jens; Shim, Jae Won; Marder, Seth R.

2015-07-07

According to an exemplary embodiment of the invention, systems and methods are provided for producing low work function electrodes. According to an exemplary embodiment, a method is provided for reducing a work function of an electrode. The method includes applying, to at least a portion of the electrode, a solution comprising a Lewis basic oligomer or polymer; and based at least in part on applying the solution, forming an ultra-thin layer on a surface of the electrode, wherein the ultra-thin layer reduces the work function associated with the electrode by greater than 0.5 eV. According to another exemplary embodiment of the invention, a device is provided. The device includes a semiconductor; at least one electrode disposed adjacent to the semiconductor and configured to transport electrons in or out of the semiconductor.

Secondary ion generation mechanism studied by ISS-SIMS and work function measurements

NASA Astrophysics Data System (ADS)

Kawatoh, Eizoh; Terada, Norihito; Shimizu, Ryuichi; Kang, Hee Jae

1989-03-01

Oxygen enhancement effects in secondary ion generation were studied in polycrystalline Ni at different partial pressures of oxygen, Po2, by sequential ISS-SIMS and work function measurements. The investigation has revealed that the enhancement undergoes three stages: (I) The secondary ion intensity increases monotonically with an increase of work function which is described very well by the electron tunneling model. (II) This tendency abruptly changes, i.e. the work function decreases and the secondary ion intensity increases rapidly, for a slight increase of Po2 (III) The secondary ion intensities gradually increase and become saturated with a further increase of Po2. It has also been found that the critical coverage, θc, corresponds exactly to the stage (II) behaviour, which was observed by Blaise and Bernheim for a single crystal (100)Ni surface.

Engineering of the function of diamond-like carbon binding peptides through structural design.

PubMed

Gabryelczyk, Bartosz; Szilvay, Géza R; Singh, Vivek K; Mikkilä, Joona; Kostiainen, Mauri A; Koskinen, Jari; Linder, Markus B

2015-02-09

The use of phage display to select material-specific peptides provides a general route towards modification and functionalization of surfaces and interfaces. However, a rational structural engineering of the peptides for optimal affinity is typically not feasible because of insufficient structure-function understanding. Here, we investigate the influence of multivalency of diamond-like carbon (DLC) binding peptides on binding characteristics. We show that facile linking of peptides together using different lengths of spacers and multivalency leads to a tuning of affinity and kinetics. Notably, increased length of spacers in divalent systems led to significantly increased affinities. Making multimers influenced also kinetic aspects of surface competition. Additionally, the multivalent peptides were applied as surface functionalization components for a colloidal form of DLC. The work suggests the use of a set of linking systems to screen parameters for functional optimization of selected material-specific peptides.

Analysis of factors that affect the potential of star fruit (Averhoa Bilimbi) and cactus (Gymnocalycium Hossei) extracts as alternative battery

NASA Astrophysics Data System (ADS)

Rahmawati, Sitti; Agnesstacia

2014-03-01

This research analyzes the factors that affect the work of the battery from the star fruit extract and the cactus extract. The value voltage and current generated are measure the work of the battery. Voltage measurement based on the electrode distance function, and electrode surface area. Voltage as a surface area electrode function and electrode distance function determined the current density and the voltage generated. From the experimental results obtained that the battery voltage is large enough, it is about 1.8 V for the extract of star fruit, and 1.7 V for the extract of cactus, which means that the juice extract from star fruit and the juice extract of cactus can become an alternative as battery replacement. The measurements with different electrode surface area on the star fruit and cactus extract which has the depth of the electrode 0.5 cm to 4 cm causes a decrease in the electric current generated from 12.5 mA to 1.0 mA, but obtained the same voltage.

Role of oxygen adsorption in modification of optical and surface electronic properties of MoS2

NASA Astrophysics Data System (ADS)

Shakya, Jyoti; Kumar, Sanjeev; Mohanty, Tanuja

2018-04-01

In this work, the effect of surface oxidation of molybdenum disulfide (MoS2) nanosheets induced by hydrogen peroxide (H2O2) on the work function and bandgap of MoS2 has been investigated for tuning its optical and electronic properties. Transmission electron microscopy studies reveal the existence of varying morphologies of few layers of MoS2 as well as quantum dots due to the different absorbing effects of two mixed solvents on MoS2. The X-ray diffraction, electron paramagnetic resonance, and Raman studies indicate the presence of physical as well as chemical adsorption of oxygen atoms in MoS2. The photoluminescence spectra show the tuning of bandgap arising from the passivation of trapping centers leading to radiative recombination of excitons. The value of work function obtained from scanning Kelvin probe microscopy of MoS2 in mixed solvents of H2O2 and N-methyl-2-pyrrolidone increases with an increase in the concentration of H2O2. A linear relationship could be established between H2O2 content in mixed solvent and measured values of work function. This work gives the alternative route towards the commercial use of defect engineered transition metal dichalcogenide materials in diverse fields.

An extensive investigation of work function modulated trapezoidal recessed channel MOSFET

NASA Astrophysics Data System (ADS)

Lenka, Annada Shankar; Mishra, Sikha; Mishra, Satyaranjan; Bhanja, Urmila; Mishra, Guru Prasad

2017-11-01

The concept of silicon on insulator (SOI) and grooved gate help to lessen the short channel effects (SCEs). Again the work function modulation along the metal gate gives a better drain current due to the uniform electric field along the channel. So all these concepts are combined and used in the proposed MOSFET structure for more improved performance. In this work, trapezoidal recessed channel silicon on insulator (TRC-SOI) MOSFET and work function modulated trapezoidal recessed channel silicon on insulator (WFM-TRC-SOI) MOSFET are compared with DC and RF parameters and later linearity of both the devices is tested. An analytical model is formulated by using a 2-D Poisson's equation and develops a compact equation for threshold voltage using minimum surface potential. In this work we analyze the effect of negative junction depth and the corner angle on various device parameters such as minimum surface potential, sub-threshold slope (SS), drain induced barrier lowering (DIBL) and threshold voltage. The analysis interprets that the switching performance of WFM-TRC-SOI MOSFET surpasses TRC-SOI MOSFET in terms of high Ion/Ioff ratio and also the proposed structure can minimize the short channel effects (SCEs) in RF application. The validity of proposed model has been verified with simulation result performed on Sentaurus TCAD device simulator.

Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2011-01-01

This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

Seeking to Improve Low Energy Neutral Atom Detection in Space

NASA Technical Reports Server (NTRS)

Shappirio, M.; Coplan, M.; Chornay, D.; Collier, M.; Herrero, F.; Ogilvie, K.; Williams, E.

2007-01-01

The detection of energetic neutral atoms allows for the remote examination of the interactions between plasmas and neutral populations in space. Before these neutral atoms can be measured, they must first be converted to ions. For the low energy end of this spectrum, interaction with a conversion surface is often the most efficient method to convert neutrals into ions. It is generally thought that the most efficient surfaces are low work functions materials. However, by their very nature, these surfaces are highly reactive and unstable, and therefore are not suitable for space missions where conditions cannot be controlled as they are in a laboratory. We therefore are looking to optimize a stable surface for conversion efficiency. Conversion efficiency can be increased either by changing the incident angle of the neutral particles to be grazing incidence and using stable surfaces with high conversion efficiencies. We have examined how to increase the angle of incidence from -80 degrees to -89 degrees, while maintaining or improving the total active conversion surface area without increasing the overall volume of the instrument. We are developing a method to micro-machine silicon, which will reduce the volume to surface area ratio by a factor of 60. We have also examined the material properties that affect the conversion efficiency of the surface for stable surfaces. Some of the parameters we have examined are work function, smoothness, and bond structure. We find that for stable surfaces, the most important property is the smoothness of the surface.

Controlling Reaction Selectivity through the Surface Termination of Perovskite Catalysts

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

Polo-Garzon, Felipe; Yang, Shi-Ze; Fung, Victor

2017-07-19

Although perovskites have been widely used in catalysis, tuning their surface terminations to control reaction selectivities has not been well established. In this work, we employ multiple surface sensitive techniques to characterize the surface termination (one aspect of surface reconstruction) of SrTiO 3 (STO) after thermal pretreatment (Sr-enrichment) and chemical etching (Ti-enrichment). We show, using the conversion of 2-propanol as a probe reaction, that the surface termination of STO can be controlled to greatly tune catalytic acid/base properties and consequently the reaction selectivities in a wide range, which are inaccessible using single metal oxides, either SrO or TiO 2. Densitymore » functional theory (DFT) calculations well explain the selectivity tuning and reaction mechanism on different surface terminations of STO. Similar catalytic tunability is also observed on BaZrO 3, highlighting the generality of the finding from this work.« less

Solubility studies of inorganic-organic hybrid nanoparticle photoresists with different surface functional groups

NASA Astrophysics Data System (ADS)

Li, Li; Chakrabarty, Souvik; Jiang, Jing; Zhang, Ben; Ober, Christopher; Giannelis, Emmanuel P.

2016-01-01

The solubility behavior of Hf and Zr based hybrid nanoparticles with different surface ligands in different concentrations of photoacid generator as potential EUV photoresists was investigated in detail. The nanoparticles regardless of core or ligand chemistry have a hydrodynamic diameter of 2-3 nm and a very narrow size distribution in organic solvents. The Hansen solubility parameters for nanoparticles functionalized with IBA and 2MBA have the highest contribution from the dispersion interaction than those with tDMA and MAA, which show more polar character. The nanoparticles functionalized with unsaturated surface ligands showed more apparent solubility changes after exposure to DUV than those with saturated ones. The solubility differences after exposure are more pronounced for films containing a higher amount of photoacid generator. The work reported here provides material selection criteria and processing strategies for the design of high performance EUV photoresists.The solubility behavior of Hf and Zr based hybrid nanoparticles with different surface ligands in different concentrations of photoacid generator as potential EUV photoresists was investigated in detail. The nanoparticles regardless of core or ligand chemistry have a hydrodynamic diameter of 2-3 nm and a very narrow size distribution in organic solvents. The Hansen solubility parameters for nanoparticles functionalized with IBA and 2MBA have the highest contribution from the dispersion interaction than those with tDMA and MAA, which show more polar character. The nanoparticles functionalized with unsaturated surface ligands showed more apparent solubility changes after exposure to DUV than those with saturated ones. The solubility differences after exposure are more pronounced for films containing a higher amount of photoacid generator. The work reported here provides material selection criteria and processing strategies for the design of high performance EUV photoresists. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07334k

Fabrication and surface characterization of composite refractory compounds suitable for thermionic converters

NASA Technical Reports Server (NTRS)

Davis, P. R.; Swanson, L. W.

1979-01-01

The techniques of fabricating and characterizing the surface properties of electrode materials were investigated. The basic surface properties of these materials were studied with respect to their utilization as thermionic energy converter electrodes. Emphasis was placed on those factors (e.g, cesium disorption kinetic and mechanisms of low work function production) which are of primary concern to thermionic converter performance.

Atomically-thin molecular layers for electrode modification of organic transistors

NASA Astrophysics Data System (ADS)

Gim, Yuseong; Kang, Boseok; Kim, Bongsoo; Kim, Sun-Guk; Lee, Joong-Hee; Cho, Kilwon; Ku, Bon-Cheol; Cho, Jeong Ho

2015-08-01

Atomically-thin molecular layers of aryl-functionalized graphene oxides (GOs) were used to modify the surface characteristics of source-drain electrodes to improve the performances of organic field-effect transistor (OFET) devices. The GOs were functionalized with various aryl diazonium salts, including 4-nitroaniline, 4-fluoroaniline, or 4-methoxyaniline, to produce several types of GOs with different surface functional groups (NO2-Ph-GO, F-Ph-GO, or CH3O-Ph-GO, respectively). The deposition of aryl-functionalized GOs or their reduced derivatives onto metal electrode surfaces dramatically enhanced the electrical performances of both p-type and n-type OFETs relative to the performances of OFETs prepared without the GO modification layer. Among the functionalized rGOs, CH3O-Ph-rGO yielded the highest hole mobility of 0.55 cm2 V-1 s-1 and electron mobility of 0.17 cm2 V-1 s-1 in p-type and n-type FETs, respectively. Two governing factors: (1) the work function of the modified electrodes and (2) the crystalline microstructures of the benchmark semiconductors grown on the modified electrode surface were systematically investigated to reveal the origin of the performance improvements. Our simple, inexpensive, and scalable electrode modification technique provides a significant step toward optimizing the device performance by engineering the semiconductor-electrode interfaces in OFETs.Atomically-thin molecular layers of aryl-functionalized graphene oxides (GOs) were used to modify the surface characteristics of source-drain electrodes to improve the performances of organic field-effect transistor (OFET) devices. The GOs were functionalized with various aryl diazonium salts, including 4-nitroaniline, 4-fluoroaniline, or 4-methoxyaniline, to produce several types of GOs with different surface functional groups (NO2-Ph-GO, F-Ph-GO, or CH3O-Ph-GO, respectively). The deposition of aryl-functionalized GOs or their reduced derivatives onto metal electrode surfaces dramatically enhanced the electrical performances of both p-type and n-type OFETs relative to the performances of OFETs prepared without the GO modification layer. Among the functionalized rGOs, CH3O-Ph-rGO yielded the highest hole mobility of 0.55 cm2 V-1 s-1 and electron mobility of 0.17 cm2 V-1 s-1 in p-type and n-type FETs, respectively. Two governing factors: (1) the work function of the modified electrodes and (2) the crystalline microstructures of the benchmark semiconductors grown on the modified electrode surface were systematically investigated to reveal the origin of the performance improvements. Our simple, inexpensive, and scalable electrode modification technique provides a significant step toward optimizing the device performance by engineering the semiconductor-electrode interfaces in OFETs. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03307a

Surface grafting of zwitterionic polymers onto dye doped AIE-active luminescent silica nanoparticles through surface-initiated ATRP for biological imaging applications

NASA Astrophysics Data System (ADS)

Mao, Liucheng; Liu, Xinhua; Liu, Meiying; Huang, Long; Xu, Dazhuang; Jiang, Ruming; Huang, Qiang; Wen, Yuanqing; Zhang, Xiaoyong; Wei, Yen

2017-10-01

Aggregation-induced emission (AIE) dyes have recently been intensively explored for biological imaging applications owing to their outstanding optical feature as compared with conventional organic dyes. The AIE-active luminescent silica nanoparticles (LSNPs) are expected to combine the advantages both of silica nanoparticles and AIE-active dyes. Although the AIE-active LSNPs have been prepared previously, surface modification of these AIE-active LSNPs with functional polymers has not been reported thus far. In this work, we reported a rather facile and general strategy for preparation of polymers functionalized AIE-active LSNPs through the surface-initiated atom transfer radical polymerization (ATRP). The AIE-active LSNPs were fabricated via direct encapsulation of AIE-active dye into silica nanoparticles through a non-covalent modified Stöber method. The ATRP initiator was subsequently immobilized onto these AIE-active LSNPs through amidation reaction between 3-aminopropyl-triethoxy-silane and 2-bromoisobutyryl bromide. Finally, the zwitterionic 2-(methacryloyloxy)ethyl phosphorylcholine (MPC) was selected as model monomer and grafted onto MSNs through ATRP. The characterization results suggested that LSNPs can be successfully modified with poly(MPC) through surface-initiated ATRP. The biological evaluation results demonstrated that the final SNPs-AIE-pMPC composites possess low cytotoxicity, desirable optical properties and great potential for biological imaging. Taken together, we demonstrated that AIE-active LSNPs can be fabricated and surface modified with functional polymers to endow novel functions and better performance for biomedical applications. More importantly, this strategy developed in this work could also be extended for fabrication of many other LSNPs polymer composites owing to the good monomer adoptability of ATRP.

The surface structure of silver-coated gold nanocrystals and its influence on shape control

DOE PAGES

Padmos, J. Daniel; Personick, Michelle L.; Tang, Qing; ...

2015-07-08

Understanding the surface structure of metal nanocrystals with specific facet indices is important due to its impact on controlling nanocrystal shape and functionality. However, this is particularly challenging for halide-adsorbed nanocrystals due to the difficulty in analysing interactions between metals and light halides (for example, chloride). Here we uncover the surface structures of chloride-adsorbed, silver-coated gold nanocrystals with {111}, {110}, {310} and {720} indexed facets by X-ray absorption spectroscopy and density functional theory modelling. The silver–chloride, silver–silver and silver–gold bonding structures are markedly different between the nanocrystal surfaces, and are sensitive to their formation mechanism and facet type. A uniquemore » approach of combining the density functional theory and experimental/simulated X-ray spectroscopy further verifies the surface structure models and identifies the previously indistinguishable valence state of silver atoms on the nanocrystal surfaces. Overall, this work elucidates the thus-far unknown chloride–metal nanocrystal surface structures and sheds light onto the halide-induced growth mechanism of anisotropic nanocrystals.« less

Surface atoms in Sc-O/W(1 0 0) system as Schottky emitter at high temperature

NASA Astrophysics Data System (ADS)

Tsujita, T.; Iida, S.; Nagatomi, T.; Takai, Y.

2003-12-01

The chemical bonding state of surface atoms in the Sc-O/W(1 0 0) system as a Schottky emitter was investigated at high temperature using a profile of Auger electron peaks to elucidate the mechanism of the marked reduction of the work function of the Sc-O/W(1 0 0) Schottky emitter. For this, Sc-deposited W(1 0 0), oxygen-exposed W(1 0 0) and Sc surfaces were prepared as reference surfaces. A comparison of the profiles of the Auger electron peaks from the Sc-O/W(1 0 0) surface with those from the reference surfaces has revealed that oxygen and Sc atoms on the Sc-O/W(1 0 0) surface form the Sc-O complexes at the operating temperature of the Sc-O/W(1 0 0) emitter of 1400 K. In addition, the ratio of the number of Sc atoms to that of oxygen atoms is estimated as 1:1 by the quantitative analysis of the AES peaks. The present results strongly suggest that the work function of the Sc-O/W(1 0 0) emitter is caused by the formation of Sc-O electric dipoles aligning into the p(2 × 1)-p(1 × 2) double-domain structure [Surf. Sci. 523 (2003) L37] on the Sc-O/W(1 0 0) surface at the operating temperature.

A review of the different techniques for solid surface acid-base characterization.

PubMed

Sun, Chenhang; Berg, John C

2003-09-18

In this work, various techniques for solid surface acid-base (AB) characterization are reviewed. Different techniques employ different scales to rank acid-base properties. Based on the results from literature and the authors' own investigations for mineral oxides, these scales are compared. The comparison shows that Isoelectric Point (IEP), the most commonly used AB scale, is not a description of the absolute basicity or acidity of a surface, but a description of their relative strength. That is, a high IEP surface shows more basic functionality comparing with its acidic functionality, whereas a low IEP surface shows less basic functionality comparing with its acidic functionality. The choice of technique and scale for AB characterization depends on the specific application. For the cases in which the overall AB property is of interest, IEP (by electrokinetic titration) and H(0,max) (by indicator dye adsorption) are appropriate. For the cases in which the absolute AB property is of interest such as in the study of adhesion, it is more pertinent to use chemical shift (by XPS) and the heat of adsorption of probe gases (by calorimetry or IGC).

Formation of Triboelectric Series via Atomic-Level Surface Functionalization for Triboelectric Energy Harvesting.

PubMed

Shin, Sung-Ho; Bae, Young Eun; Moon, Hyun Kyung; Kim, Jungkil; Choi, Suk-Ho; Kim, Yongho; Yoon, Hyo Jae; Lee, Min Hyung; Nah, Junghyo

2017-06-27

Triboelectric charging involves frictional contact of two different materials, and their contact electrification usually relies on polarity difference in the triboelectric series. This limits the choices of materials for triboelectric contact pairs, hindering research and development of energy harvest devices utilizing triboelectric effect. A progressive approach to resolve this issue involves modification of chemical structures of materials for effectively engineering their triboelectric properties. Here, we describe a facile method to change triboelectric property of a polymeric surface via atomic-level chemical functionalizations using a series of halogens and amines, which allows a wide spectrum of triboelectric series over single material. Using this method, tunable triboelectric output power density is demonstrated in triboelectric generators. Furthermore, molecular-scale calculation using density functional theory unveils that electrons transferred through electrification are occupying the PET group rather than the surface functional group. The work introduced here would open the ability to tune triboelectric property of materials by chemical modification of surface and facilitate the development of energy harvesting devices and sensors exploiting triboelectric effect.

Measuring surface topography with scanning electron microscopy. I. EZEImage: a program to obtain 3D surface data.

PubMed

Ponz, Ezequiel; Ladaga, Juan Luis; Bonetto, Rita Dominga

2006-04-01

Scanning electron microscopy (SEM) is widely used in the science of materials and different parameters were developed to characterize the surface roughness. In a previous work, we studied the surface topography with fractal dimension at low scale and two parameters at high scale by using the variogram, that is, variance vs. step log-log graph, of a SEM image. Those studies were carried out with the FERImage program, previously developed by us. To verify the previously accepted hypothesis by working with only an image, it is indispensable to have reliable three-dimensional (3D) surface data. In this work, a new program (EZEImage) to characterize 3D surface topography in SEM has been developed. It uses fast cross correlation and dynamic programming to obtain reliable dense height maps in a few seconds which can be displayed as an image where each gray level represents a height value. This image can be used for the FERImage program or any other software to obtain surface topography characteristics. EZEImage also generates anaglyph images as well as characterizes 3D surface topography by means of a parameter set to describe amplitude properties and three functional indices for characterizing bearing and fluid properties.

Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

NASA Astrophysics Data System (ADS)

Rehner, Philipp; Gross, Joachim

2018-04-01

The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius Rs, as δ(Rs) = δ0 + δ1/Rs, and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.

Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory.

PubMed

Rehner, Philipp; Gross, Joachim

2018-04-28

The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius R s , as δ(R s ) = δ 0 + δ 1 /R s , and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ 0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ 0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.

Characterization of QCM sensor surfaces coated with molecularly imprinted nanoparticles.

PubMed

Reimhult, Kristina; Yoshimatsu, Keiichi; Risveden, Klas; Chen, Si; Ye, Lei; Krozer, Anatol

2008-07-15

Molecularly imprinted polymers (MIPs) are gaining great interest as tailor-made recognition materials for the development of biomimetic sensors. Various approaches have been adopted to interface MIPs with different transducers, including the use of pre-made imprinted particles and the in situ preparation of thin polymer layers directly on transducer surfaces. In this work we functionalized quartz crystal microbalance (QCM) sensor crystals by coating the sensing surfaces with pre-made molecularly imprinted nanoparticles. The nanoparticles were immobilized on the QCM transducers by physical entrapment in a thin poly(ethylene terephthalate) (PET) layer that was spin-coated on the transducer surface. By controlling the deposition conditions, it was possible to gain a high nanoparticle loading in a stable PET layer, allowing the recognition sites in nanoparticles to be easily accessed by the test analytes. In this work, different sensor surfaces were studied by micro-profilometry and atomic force microscopy and the functionality was evaluated using quartz crystal microbalance with dissipation (QCM-D). The molecular recognition capability of the sensors were also confirmed using radioligand binding analysis by testing their response to the presence of the test compounds, (R)- and (S)-propranolol in aqueous buffer.

Effects of pentacene-doped PEDOT:PSS as a hole-conducting layer on the performance characteristics of polymer photovoltaic cells.

PubMed

Kim, Hyunsoo; Lee, Jungrae; Ok, Sunseong; Choe, Youngson

2012-01-05

We have investigated the effect of pentacene-doped poly(3,4-ethylenedioxythiophene:poly(4-styrenesulfonate) [PEDOT:PSS] films as a hole-conducting layer on the performance of polymer photovoltaic cells. By increasing the amount of pentacene and the annealing temperature of pentacene-doped PEDOT:PSS layer, the changes of performance characteristics were evaluated. Pentacene-doped PEDOT:PSS thin films were prepared by dissolving pentacene in 1-methyl-2-pyrrolidinone solvent and mixing with PEDOT:PSS. As the amount of pentacene in the PEDOT:PSS solution was increased, UV-visible transmittance also increased dramatically. By increasing the amount of pentacene in PEDOT:PSS films, dramatic decreases in both the work function and surface resistance were observed. However, the work function and surface resistance began to sharply increase above the doping amount of pentacene at 7.7 and 9.9 mg, respectively. As the annealing temperature was increased, the surface roughness of pentacene-doped PEDOT:PSS films also increased, leading to the formation of PEDOT:PSS aggregates. The films of pentacene-doped PEDOT:PSS were characterized by AFM, SEM, UV-visible transmittance, surface analyzer, surface resistance, and photovoltaic response analysis.

Effects of pentacene-doped PEDOT:PSS as a hole-conducting layer on the performance characteristics of polymer photovoltaic cells

PubMed Central

2012-01-01

We have investigated the effect of pentacene-doped poly(3,4-ethylenedioxythiophene:poly(4-styrenesulfonate) [PEDOT:PSS] films as a hole-conducting layer on the performance of polymer photovoltaic cells. By increasing the amount of pentacene and the annealing temperature of pentacene-doped PEDOT:PSS layer, the changes of performance characteristics were evaluated. Pentacene-doped PEDOT:PSS thin films were prepared by dissolving pentacene in 1-methyl-2-pyrrolidinone solvent and mixing with PEDOT:PSS. As the amount of pentacene in the PEDOT:PSS solution was increased, UV-visible transmittance also increased dramatically. By increasing the amount of pentacene in PEDOT:PSS films, dramatic decreases in both the work function and surface resistance were observed. However, the work function and surface resistance began to sharply increase above the doping amount of pentacene at 7.7 and 9.9 mg, respectively. As the annealing temperature was increased, the surface roughness of pentacene-doped PEDOT:PSS films also increased, leading to the formation of PEDOT:PSS aggregates. The films of pentacene-doped PEDOT:PSS were characterized by AFM, SEM, UV-visible transmittance, surface analyzer, surface resistance, and photovoltaic response analysis. PMID:22221320

Viability and proliferation of endothelial cells upon exposure to GaN nanoparticles.

PubMed

Braniste, Tudor; Tiginyanu, Ion; Horvath, Tibor; Raevschi, Simion; Cebotari, Serghei; Lux, Marco; Haverich, Axel; Hilfiker, Andres

2016-01-01

Nanotechnology is a rapidly growing and promising field of interest in medicine; however, nanoparticle-cell interactions are not yet fully understood. The goal of this work was to examine the interaction between endothelial cells and gallium nitride (GaN) semiconductor nanoparticles. Cellular viability, adhesion, proliferation, and uptake of nanoparticles by endothelial cells were investigated. The effect of free GaN nanoparticles versus the effect of growing endothelial cells on GaN functionalized surfaces was examined. To functionalize surfaces with GaN, GaN nanoparticles were synthesized on a sacrificial layer of zinc oxide (ZnO) nanoparticles using hydride vapor phase epitaxy. The uptake of GaN nanoparticles by porcine endothelial cells was strongly dependent upon whether they were fixed to the substrate surface or free floating in the medium. The endothelial cells grown on surfaces functionalized with GaN nanoparticles demonstrated excellent adhesion and proliferation, suggesting good biocompatibility of the nanostructured GaN.

Workstation Designs for a Cis-Lunar Deep Space Habitat

NASA Technical Reports Server (NTRS)

Howe, A. Scott

2014-01-01

Using the International Standard Payload Rack (ISPR) system, a suite of workstations required for deep space missions have been proposed to fill out habitation functions in an International Space Station (ISS) derived Cis-lunar Deep Space Habitat. This paper introduces the functional layout of the Cis-lunar habitat design, and describes conceptual designs for modular deployable work surfaces, General Maintenance Workstation (GMWS), In-Space Manufacturing Workstation (ISMW), Intra-Vehicular Activity Telerobotics Work Station (IVA-TRWS), and Galley / Wardroom.

Peptide-functionalized iron oxide magnetic nanoparticle for gold mining

NASA Astrophysics Data System (ADS)

Shen, Wei-Zheng; Cetinel, Sibel; Sharma, Kumakshi; Borujeny, Elham Rafie; Montemagno, Carlo

2017-02-01

Here, we present our work on preparing a novel nanomaterial composed of inorganic binding peptides and magnetic nanoparticles for inorganic mining. Two previously selected and well-characterized gold-binding peptides from cell surface display, AuBP1 and AuBP2, were exploited. This nanomaterial (AuBP-MNP) was designed to fulfill the following two significant functions: the surface conjugated gold-binding peptide will recognize and selectively bind to gold, while the magnetic nano-sized core will respond and migrate according to the applied external magnetic field. This will allow the smart nanomaterial to mine an individual material (gold) from a pool of mixture, without excessive solvent extraction, filtration, and concentration steps. The working efficiency of AuBP-MNP was determined by showing a dramatic reduction of gold nanoparticle colloid concentration, monitored by spectroscopy. The binding kinetics of AuBP-MNP onto the gold surface was determined using surface plasmon resonance (SPR) spectroscopy, which exhibits around 100 times higher binding kinetics than peptides alone. The binding capacity of AuBP-MNP was demonstrated by a bench-top mining test with gold microparticles.

Analysis of surface cracks at hole by a 3-D weight function method with stresses from finite element method

NASA Technical Reports Server (NTRS)

Zhao, W.; Newman, J. C., Jr.; Sutton, M. A.; Shivakumar, K. N.; Wu, X. R.

1995-01-01

Parallel with the work in Part-1, stress intensity factors for semi-elliptical surface cracks emanating from a circular hole are determined. The 3-D weight function method with the 3D finite element solutions for the uncracked stress distribution as in Part-1 is used for the analysis. Two different loading conditions, i.e. remote tension and wedge loading, are considered for a wide range in geometrical parameters. Both single and double surface cracks are studied and compared with other solutions available in the literature. Typical crack opening displacements are also provided.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Dual-functional biomimetic materials: nonfouling poly(carboxybetaine) with active functional groups for protein immobilization.

PubMed

Zhang, Zheng; Chen, Shengfu; Jiang, Shaoyi

2006-12-01

We introduce a dual-functional biocompatible material based on zwitterionic poly(carboxybetaine methacrylate) (polyCBMA), which not only highly resists protein adsorption/cell adhesion, but also has abundant functional groups convenient for the immobilization of biological ligands, such as proteins. The dual-functional properties are unique to carboxybetaine moieties and are not found in other nonfouling moieties such as ethylene glycol, phosphobetaine, and sulfobetaine. The unique properties are demonstrated in this work by grafting a polyCBMA polymer onto a surface or by preparing a polyCBMA-based hydrogel. PolyCBMA brushes with a thickness of 10-15 nm were grafted on a gold surface using the surface-initiated atom transfer radical polymerization method. Protein adsorption was analyzed using a surface plasmon resonance sensor. The surface grafted with polyCBMA very largely prevented the nonspecific adsorption of three test proteins, that is, fibrinogen, lysozyme, and human chorionic gonadotropin (hCG). The immobilization of anti-hCG on the surface resulted in the specific binding of hCG while maintaining a high resistance to nonspecific protein adsorption. Transparent polyCBMA-based hydrogel disks were decorated with immobilized fibronectin. Aortic endothelial cells did not bind to the polyCBMA controls, but appeared to adhere well and spread on the fibronectin-modified surface. With their dual functionality and biomimetic nature, polyCBMA-based materials are very promising for their applications in medical diagnostics, biomaterials/tissue engineering, and drug delivery.

Smart Biointerface with Photoswitched Functions between Bactericidal Activity and Bacteria-Releasing Ability.

PubMed

Wei, Ting; Zhan, Wenjun; Yu, Qian; Chen, Hong

2017-08-09

Smart biointerfaces with capability to regulate cell-surface interactions in response to external stimuli are of great interest for both fundamental research and practical applications. Smart surfaces with "ON/OFF" switchability for a single function such as cell attachment/detachment are well-known and useful, but the ability to switch between two different functions may be seen as the next level of "smart". In this work reported, a smart supramolecular surface capable of switching functions reversibly between bactericidal activity and bacteria-releasing ability in response to UV-visible light is developed. This platform is composed of surface-containing azobenzene (Azo) groups and a biocidal β-cyclodextrin derivative conjugated with seven quaternary ammonium salt groups (CD-QAS). The surface-immobilized Azo groups in trans form can specially incorporate CD-QAS to achieve a strongly bactericidal surface that kill more than 90% attached bacteria. On irradiation with UV light, the Azo groups switch to cis form, resulting in the dissociation of the Azo/CD-QAS inclusion complex and release of dead bacteria from the surface. After the kill-and-release cycle, the surface can be easily regenerated for reuse by irradiation with visible light and reincorporation of fresh CD-QAS. The use of supramolecular chemistry represents a promising approach to the realization of smart, multifunctional surfaces, and has the potential to be applied to diverse materials and devices in the biomedical field.

Antimicrobial and Antifouling Polymeric Agents for Surface Functionalization of Medical Implants.

PubMed

Zeng, Qiang; Zhu, Yiwen; Yu, Bingran; Sun, Yujie; Ding, Xiaokang; Xu, Chen; Wu, Yu-Wei; Tang, Zhihui; Xu, Fu-Jian

2018-05-09

Combating implant-associated infections is an urgent demand due to the increasing numbers in surgical operations such as joint replacements and dental implantations. Surface functionalization of implantable medical devices with polymeric antimicrobial and antifouling agents is an efficient strategy to prevent bacterial fouling and associated infections. In this work, antimicrobial and antifouling branched polymeric agents (GPEG and GEG) were synthesized via ring-opening reaction involving gentamicin and ethylene glycol species. Due to their rich primary amine groups, they can be readily coated on the polydopamine-modified implant (such as titanium) surfaces. The resultant surface coatings of Ti-GPEG and Ti-GEG produce excellent in vitro antibacterial efficacy toward both Staphylococcus aureus and Escherichia coli, while Ti-GPEG exhibit better antifouling ability. Moreover, the infection model with S. aureus shows that implanted Ti-GPEG possessed excellent antibacterial and antifouling ability in vivo. This study would provide a promising strategy for the surface functionalization of implantable medical devices to prevent implant-associated infections.

Effects of surface condition on the work function and valence-band position of ZnSnN2

NASA Astrophysics Data System (ADS)

Shing, Amanda M.; Tolstova, Yulia; Lewis, Nathan S.; Atwater, Harry A.

2017-12-01

ZnSnN2 is an emerging wide band gap earth-abundant semiconductor with potential applications in photonic devices such as solar cells, LEDs, and optical sensors. We report the characterization by ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy of reactively radio-frequency sputtered II-IV-nitride ZnSnN2 thin films. For samples transferred in high vacuum, the ZnSnN2 surface work function was 4.0 ± 0.1 eV below the vacuum level, with a valence-band onset of 1.2 ± 0.1 eV below the Fermi level. The resulting band diagram indicates that the degenerate bulk Fermi level position in ZnSnN2 shifts to mid-gap at the surface due to band bending that results from equilibration with delocalized surface states within the gap. Brief (< 10 s) exposures to air, a nitrogen-plasma treatment, or argon-ion sputtering caused significant chemical changes at the surface, both in surface composition and interfacial energetics. The relative band positioning of the n-type semiconductor against standard redox potentials indicated that ZnSnN2 has an appropriate energy band alignment for use as a photoanode to effect the oxygen-evolution reaction.

D-Amino acid oxidase bio-functionalized platforms: Toward an enhanced enzymatic bio-activity

NASA Astrophysics Data System (ADS)

Herrera, Elisa; Valdez Taubas, Javier; Giacomelli, Carla E.

2015-11-01

The purpose of this work is to study the adsorption process and surface bio-activity of His-tagged D-amino acid oxidase (DAAO) from Rhodotorula gracilis (His6-RgDAAO) as the first step for the development of an electrochemical bio-functionalized platform. With such a purpose this work comprises: (a) the His6-RgDAAO bio-activity in solution determined by amperometry, (b) the adsorption mechanism of His6-RgDAAO on bare gold and carboxylated modified substrates in the absence (substrate/COO-) and presence of Ni(II) (substrate/COO- + Ni(II)) determined by reflectometry, and (c) the bio-activity of the His6-RgDAAO bio-functionalized platforms determined by amperometry. Comparing the adsorption behavior and bio-activity of His6-RgDAAO on these different solid substrates allows understanding the contribution of the diverse interactions responsible for the platform performance. His6-RgDAAO enzymatic performance in solution is highly improved when compared to the previously used pig kidney (pk) DAAO. His6-RgDAAO exhibits an amperometrically detectable bio-activity at concentrations as low as those expected on a bio-functional platform; hence, it is a viable bio-recognition element of D-amino acids to be coupled to electrochemical platforms. Moreover, His6-RgDAAO bio-functionalized platforms exhibit a higher surface activity than pkDAAO physically adsorbed on gold. The platform built on Ni(II) modified substrates present enhanced bio-activity because the surface complexes histidine-Ni(II) provide with site-oriented, native-like enzymes. The adsorption mechanism responsible of the excellent performance of the bio-functionalized platform takes place in two steps involving electrostatic and bio-affinity interactions whose prevalence depends on the degree of surface coverage.

Robotics

NASA Technical Reports Server (NTRS)

Ambrose, Robert O.

2007-01-01

Lunar robotic functions include: 1. Transport of crew and payloads on the surface of the moon; 2. Offloading payloads from a lunar lander; 3. Handling the deployment of surface systems; with 4. Human commanding of these functions from inside a lunar vehicle, habitat, or extravehicular (space walk), with Earth-based supervision. The systems that will perform these functions may not look like robots from science fiction. In fact, robotic functions may be automated trucks, cranes and winches. Use of this equipment prior to the crew s arrival or in the potentially long periods without crews on the surface, will require that these systems be computer controlled machines. The public release of NASA's Exploration plans at the 2nd Space Exploration Conference (Houston, December 2006) included a lunar outpost with as many as four unique mobility chassis designs. The sequence of lander offloading tasks involved as many as ten payloads, each with a unique set of geometry, mass and interface requirements. This plan was refined during a second phase study concluded in August 2007. Among the many improvements to the exploration plan were a reduction in the number of unique mobility chassis designs and a reduction in unique payload specifications. As the lunar surface system payloads have matured, so have the mobility and offloading functional requirements. While the architecture work continues, the community can expect to see functional requirements in the areas of surface mobility, surface handling, and human-systems interaction as follows: Surface Mobility 1. Transport crew on the lunar surface, accelerating construction tasks, expanding the crew s sphere of influence for scientific exploration, and providing a rapid return to an ascent module in an emergency. The crew transport can be with an un-pressurized rover, a small pressurized rover, or a larger mobile habitat. 2. Transport Extra-Vehicular Activity (EVA) equipment and construction payloads. 3. Transport habitats and power modules over long distances, pre-positioning them for the arrival of crew on a subsequent lander. Surface Handling 1. Offload surface system payloads from the lander, breaking launch restraints and power/data connections. Payloads may be offloaded to a wheeled vehicle for transport. 2. Deploy payloads from a wheeled vehicle at a field site, placing the payloads in their final use site on the ground or mating them with existing surface systems. 3. Support regolith collection, site preparation, berm construction, or other civil engineering tasks using tools and implements attached to rovers. Human-Systems Interaction 1. Provide a safe command and control interface for suited EVA to ride on and drive the vehicles, making sure that the systems are also safe for working near dismounted crew. 2. Provide an effective control system for IV crew to tele-operate vehicles, cranes and other equipment from inside the surface habitats with evolving independence from Earth. .. Provide a supervisory system that allows machines to be commanded from the ground, working across the Earth-Lunar time delays on the order of 5-10 seconds (round trip) to support operations when crew are not resident on the surface. Technology Development Needs 1. Surface vehicles that can dock, align and mate with outpost equipment such as landers, habitats and fluid/power interfaces. 2. Long life motors, drive trains, seals, motor electronics, sensors, processors, cable harnesses, and dash board displays. 3. Active suspension control, localization, high speed obstacle avoidance, and safety systems for operating near dismounted crew. 4. High specific energy and specific power batteries that are safe, rechargeable, and long lived.

Controlling Reaction Selectivity through the Surface Termination of Perovskite Catalysts

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

Polo-Garzon, Felipe; Yang, Shi-Ze; Fung, Victor

2017-07-19

Although well known in the material science field, surface reconstruction of perovskites has not been implemented in heterogeneous catalysis. In this work, we employ multiple surface sensitive techniques to characterize the surface reconstruction of SrTiO3 (STO) after thermal pretreatment (Sr-enrichment) and chemical etching (Ti-enrichment). We show, using the conversion of 2-propanol as a probe reaction, that the surface reconstruction of STO can be controlled to greatly tune catalytic acid/base properties and consequently the reaction selectivities in a wide range, which are inaccessible using single metal oxides, either SrO or TiO2. Density functional theory (DFT) calculations well explain the selectivity tuningmore » and reaction mechanism on differently reconstructed surfaces of STO. Similar catalytic tunability is also observed on BaZrO3, highlighting the generality of the finding from this work.« less

Controlled functionalization of nanoparticles & practical applications

NASA Astrophysics Data System (ADS)

Rashwan, Khaled

With the increasing use of nanoparticles in both science and industry, their chemical modification became a significant part of nanotechnology. Unfortunately, most commonly used procedures provide just randomly functionalized materials. The long-term objective of our work is site- and stoichiometrically-controlled functionalization of nanoparticles with the utilization of solid supports and other nanostructures. On the examples of silica nanoparticles and titanium dioxide nanorods, we have obtained results on the solid-phase chemistry, method development, and modeling, which advanced us toward this goal. At the same time, we explored several applications of nanoparticles that will benefit from the controlled functionalization: imaging of titanium-dioxide-based photocatalysts, bioimaging by fluorescent nanoparticles, drug delivery, assembling of bone implants, and dental compositions. Titanium dioxide-based catalysts are known for their catalytic activity and their application in solar energy utilization such as photosplitting of water. Functionalization of titanium dioxide is essential for enhancing bone-titanium dioxide nanotube adhesion, and, therefore, for its application as an interface between titanium implants and bones. Controlled functionalization of nanoparticles should enhance sensitivity and selectivity of nanoassemblies for imaging and drug delivery applications. Along those lines, we studied the relationship between morphology and surface chemistry of nanoparticles, and their affinity to organic molecules (salicylic and caffeic acid) using Langmuir adsorption isotherms, and toward material surfaces using SEM- and TEM-imaging. We focused on commercial samples of titanium dioxide, titanium dioxide nanorods with and without oleic acid ligands, and differently functionalized silica nanoparticles. My work included synthesis, functionalization, and characterization of several types of nanoparticles, exploring their application in imaging, dentistry, and bone implant construction. Significant part of my experimental efforts was devoted to the solid-phase method development using model organic molecules, as well as affinity of nanoparticles to the functional groups and surfaces that can be used as linkages for constructing functional nanodevices.

Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

NASA Astrophysics Data System (ADS)

Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

2015-02-01

The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation-deprotonation behavior was determined by continuous acid-base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m2/g and large numbers of surface hydroxyl functional groups (i.e. tbnd Si-OH, tbnd Fe-OH, and tbnd Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K1, log K2) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation-deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

A Summary of NASA Architecture Studies Utilizing Fission Surface Power Technology

NASA Technical Reports Server (NTRS)

Mason, Lee S.; Poston, David I.

2011-01-01

Beginning with the Exploration Systems Architecture Study in 2005, NASA has conducted various mission architecture studies to evaluate implementation options for the U.S. Space Policy. Several of the studies examined the use of Fission Surface Power (FSP) systems for human missions to the lunar and Martian surface. This paper summarizes the FSP concepts developed under four different NASA-sponsored architecture studies: Lunar Architecture Team, Mars Architecture Team, Lunar Surface Systems/Constellation Architecture Team, and International Architecture Working Group-Power Function Team.

Density Functional Theory Study of Leaching Performance of Different Acids on Pyrochlore (100) Surface

NASA Astrophysics Data System (ADS)

Yang, Xiuli; Fang, Qing; Ouyang, Hui

2018-04-01

Pyrochlore leaching using hydrofluoric, sulfuric, and hydrochloric acids has been studied via experimental methods for years, but the interactions between niobium atoms on the pyrochlore surface and different acids have not been investigated. In this work, first-principles calculations based on density functional theory were used to elucidate the leaching performance of these three acids from the viewpoint of geometrical and electronic structures. The calculation results indicate that sulfate, chloride, and fluoride anions influence the geometric structure of pyrochlore (100) to different extents, decreasing in the order: sulfate, fluoride, chloride. Orbitals of O1 and O2 atoms of sulfate hybridized with those of surface niobium atom. Fluorine orbitals hybridized with those of surface niobium atoms. However, no obvious overlap exists between any orbitals of chlorine and surface niobium, revealing that chlorine does not interact chemically with surface niobium atoms.

Density Functional Theory Study of Leaching Performance of Different Acids on Pyrochlore (100) Surface

NASA Astrophysics Data System (ADS)

Yang, Xiuli; Fang, Qing; Ouyang, Hui

2018-06-01

Pyrochlore leaching using hydrofluoric, sulfuric, and hydrochloric acids has been studied via experimental methods for years, but the interactions between niobium atoms on the pyrochlore surface and different acids have not been investigated. In this work, first-principles calculations based on density functional theory were used to elucidate the leaching performance of these three acids from the viewpoint of geometrical and electronic structures. The calculation results indicate that sulfate, chloride, and fluoride anions influence the geometric structure of pyrochlore (100) to different extents, decreasing in the order: sulfate, fluoride, chloride. Orbitals of O1 and O2 atoms of sulfate hybridized with those of surface niobium atom. Fluorine orbitals hybridized with those of surface niobium atoms. However, no obvious overlap exists between any orbitals of chlorine and surface niobium, revealing that chlorine does not interact chemically with surface niobium atoms.

Modeling quantum yield, emittance, and surface roughness effects from metallic photocathodes

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

Dimitrov, D. A.; Bell, G. I.; Smedley, J.

Here, detailed measurements of momentum distributions of emitted electrons have allowed the investigation of the thermal limit of the transverse emittance from metal photocathodes. Furthermore, recent developments in material design and growth have resulted in photocathodes that can deliver high quantum efficiency and are sufficiently robust to use in high electric field gradient photoinjectors and free electron lasers. The growth process usually produces photoemissive material layers with rough surface profiles that lead to transverse accelerating fields and possible work function variations, resulting in emittance growth. To better understand the effects of temperature, density of states, and surface roughness on themore » properties of emitted electrons, we have developed realistic three-dimensional models for photocathode materials with grated surface structures. They include general modeling of electron excitation due to photon absorption, charge transport, and emission from flat and rough metallic surfaces. The models also include image charge and field enhancement effects. We report results from simulations with flat and rough surfaces to investigate how electron scattering, controlled roughness, work function variation, and field enhancement affect emission properties. Comparison of simulation results with measurements of the quantum yield and transverse emittance from flat Sb emission surfaces shows the importance of including efficient modeling of photon absorption, temperature effects, and the material density of states to achieve agreement with the experimental data.« less

Modeling quantum yield, emittance, and surface roughness effects from metallic photocathodes

DOE PAGES

Dimitrov, D. A.; Bell, G. I.; Smedley, J.; ...

2017-10-26

Here, detailed measurements of momentum distributions of emitted electrons have allowed the investigation of the thermal limit of the transverse emittance from metal photocathodes. Furthermore, recent developments in material design and growth have resulted in photocathodes that can deliver high quantum efficiency and are sufficiently robust to use in high electric field gradient photoinjectors and free electron lasers. The growth process usually produces photoemissive material layers with rough surface profiles that lead to transverse accelerating fields and possible work function variations, resulting in emittance growth. To better understand the effects of temperature, density of states, and surface roughness on themore » properties of emitted electrons, we have developed realistic three-dimensional models for photocathode materials with grated surface structures. They include general modeling of electron excitation due to photon absorption, charge transport, and emission from flat and rough metallic surfaces. The models also include image charge and field enhancement effects. We report results from simulations with flat and rough surfaces to investigate how electron scattering, controlled roughness, work function variation, and field enhancement affect emission properties. Comparison of simulation results with measurements of the quantum yield and transverse emittance from flat Sb emission surfaces shows the importance of including efficient modeling of photon absorption, temperature effects, and the material density of states to achieve agreement with the experimental data.« less

Autonomous multifunctional nanobrushes-autonomous materials

NASA Astrophysics Data System (ADS)

Ghasemi-Nejhad, Mehrdad N.; Tius, Marcus A.

2007-04-01

In this work, taking advantage of carbon nanotubes' small size, and exceptional mechanical, chemical and electrical properties, we report on a series of nano-synthesis procedures that combine conventional chemical vapor deposition and selective substrate area growth followed by chemical functionalizations to fabricate functionalized nano-brushes from aligned carbon nanotube arrays and chemically selective functional groups. The high aspect ratio and small dimension, mechanical stability and flexibility, surface chemical and adhesive characteristics of carbon nanotubes provide opportunities to create nano-brushes with selected chemical functionalities. The nano-brushes are made from aligned multi-walled carbon nanotube bristles grafted onto long SiC fiber handles in various configurations and functionalized with various chemical functional groups. These nano-brushes can easily be manipulated physically, either manually or with the aid of motors. Here, we explain the autonomous characteristics of the functionalized nano-brushes employing functional chemical groups such that the nano-brush can potentially collect various metal particles, ions, and contaminants from liquid solutions and the air environment, autonomously. These functionalized multiwalled carbon nanotube based nano-brushes can work swiftly in both liquid and air environments. With surface modification and functionalization, the nanotube nano-brushes can potentially become a versatile nano-devices in many chemical and biological applications, where they can autonomously pick up the particles they encounter since they can be chemically programmed to function as Autonomous Chemical Nano Robots (ACNR).

Regulated internalization of NMDA receptors drives PKD1-mediated suppression of the activity of residual cell-surface NMDA receptors.

PubMed

Fang, Xiao-Qian; Qiao, Haifa; Groveman, Bradley R; Feng, Shuang; Pflueger, Melissa; Xin, Wen-Kuan; Ali, Mohammad K; Lin, Shuang-Xiu; Xu, Jindong; Duclot, Florian; Kabbaj, Mohamed; Wang, Wei; Ding, Xin-Sheng; Santiago-Sim, Teresa; Jiang, Xing-Hong; Salter, Michael W; Yu, Xian-Min

2015-11-19

Constitutive and regulated internalization of cell surface proteins has been extensively investigated. The regulated internalization has been characterized as a principal mechanism for removing cell-surface receptors from the plasma membrane, and signaling to downstream targets of receptors. However, so far it is still not known whether the functional properties of remaining (non-internalized) receptor/channels may be regulated by internalization of the same class of receptor/channels. The N-methyl-D-aspartate receptor (NMDAR) is a principal subtype of glutamate-gated ion channel and plays key roles in neuronal plasticity and memory functions. NMDARs are well-known to undergo two types of regulated internalization - homologous and heterologous, which can be induced by high NMDA/glycine and DHPG, respectively. In the present work, we investigated effects of regulated NMDAR internalization on the activity of residual cell-surface NMDARs and neuronal functions. In electrophysiological experiments we discovered that the regulated internalization of NMDARs not only reduced the number of cell surface NMDARs but also caused an inhibition of the activity of remaining (non-internalized) surface NMDARs. In biochemical experiments we identified that this functional inhibition of remaining surface NMDARs was mediated by increased serine phosphorylation of surface NMDARs, resulting from the activation of protein kinase D1 (PKD1). Knockdown of PKD1 did not affect NMDAR internalization but prevented the phosphorylation and inhibition of remaining surface NMDARs and NMDAR-mediated synaptic functions. These data demonstrate a novel concept that regulated internalization of cell surface NMDARs not only reduces the number of NMDARs on the cell surface but also causes an inhibition of the activity of remaining surface NMDARs through intracellular signaling pathway(s). Furthermore, modulating the activity of remaining surface receptors may be an effective approach for treating receptor internalization-induced changes in neuronal functions of the CNS.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Constructing bio-layer of heparin and type IV collagen on titanium surface for improving its endothelialization and blood compatibility.

PubMed

Zhang, Kun; Chen, Jun-ying; Qin, Wei; Li, Jing-an; Guan, Fang-xia; Huang, Nan

2016-04-01

The modification of cardiovascular stent surface for a better micro-environment has gradually changed to multi-molecule, multi-functional designation. In this study, heparin (Hep) and type IV collagen (IVCol) were used as the functional molecule to construct a bifunctional micro-environment of anticoagulation and promoting endothelialization on titanium (Ti). The surface characterization results (AFM, Alcian Blue 8GX Staining and fluorescence staining of IVCol) indicated that the bio-layer of Hep and IVCol were successfully fabricated on the Ti surface through electrostatic self-assembly. The APTT and platelet adhesion test demonstrated that the bionic layer possessed better blood compatibility compared with Ti surface. The adhesion, proliferation, migration and apoptosis tests of endothelial cells proved that the Hep/IVCol layer was able to enhance the endothelialization of the Ti surface. The in vivo animal implantation results manifested that the bionic surface could encourage new endothelialization. This work provides an important reference for the construction of multifunction micro-environment on the cardiovascular scaffold surface.

Effect of the atmosphere on the color coordinates of sunlit surfaces

NASA Astrophysics Data System (ADS)

Willers, Cornelius J.; Viljoen, Johan W.

2016-02-01

Aerosol attenuation in the atmosphere has a relatively weak spectral variation compared to molecular absorption. However, the solar spectral irradiance differs considerably for the sun at high zenith angles versus the sun at low zenith angles. The perceived color of a sunlit object depends on the object's spectral reflectivity as well as the irradiance spectrum. The color coordinates of the sunlit object, hence also the color balance in a scene, shift with changes in the solar zenith angle. The work reported here does not claim accurate color measurement. With proper calibration mobile phones may provide reasonably accurate color measurement, but the mobile phones used for taking these pictures and videos are not scientific instruments and were not calibrated. The focus here is on the relative shift of the observed colors, rather than absolute color. The work in this paper entails the theoretical analysis of color coordinates of surfaces and how they change for different colored surfaces. Then follows three separate investigations: (1) Analysis of a number of detailed atmospheric radiative transfer code (Modtran) runs to show from the theory how color coordinates should change. (2) Analysis of a still image showing how the colors of two sample surfaces vary between sunlit and shaded areas. (3) Time lapse video recordings showing how the color coordinates of a few surfaces change as a function of time of day. Both the theoretical and experimental work shows distinct shifts in color as function of atmospheric conditions. The Modtran simulations demonstrate the effect from clear atmospheric conditions (no aerosol) to low visibility conditions (5 km visibility). Even under moderate atmospheric conditions the effect was surprisingly large. The experimental work indicated significant shifts during the diurnal cycle.

Spectroscopic Ellipsometry Measurements of Wurtzite Gallium Nitride Surfaces as a Function of Buffered Oxide Etch Substrate Submersion

NASA Astrophysics Data System (ADS)

Szwejkowski, Chester; Constantin, Costel; Duda, John; Hopkins, Patrick; Optical Studies of GaN interfaces Collaboration

2013-03-01

Gallium nitride (GaN) is considered the most important semiconductor after the discovery of silicon. Understanding the optical properties of GaN surfaces is imperative in determining the utility and applicability of this class of materials to devices. In this work, we present preliminary results of spectroscopic ellipsometry measurements as a function of surface root mean square (RMS). We used commercially available 5mm x 5mm, one side polished GaN (3-7 μm)/Sapphire (430 μm) substrates that have a wurtzite crystal structure and they are slightly n-type doped. The GaN substrates were cleaned with Acetone (20 min)/Isopropanol(20 min)/DI water (20 min) before they were submerged into Buffered Oxide Etch (BOE) for 10s - 60s steps. This BOE treatment produced RMS values of 1-30 nm as measured with an atomic force microscope. Preliminary qualitative ellipsometric measurements show that the complex refractive index and the complex dielectric function decrease with an increase of RMS. More measurements need to be done in order to provide explicit quantitative results. This work was supported by the 4-VA Collaborative effort between James Madison University and University of Virginia.

Self-calibrated dynamical optical biochip system using surface plasmon resonance imaging: application to genotyping

NASA Astrophysics Data System (ADS)

Hottin, Jérôme; Moreau, Julien; Spadavecchia, Jolanda; Bellemain, Alain; Lecerf, Laure; Goossens, Michel; Canva, Michael

2008-04-01

The present paper summarizes some of our work in the field of genetic diagnosis using Surface Plasmon Resonance Imaging. The optical setup and its capability are presented, as well as the gold surface functionalization used. Results obtained with oligonucleotides targets, specific to Cystic Fibrosis disease, in high and low concentration are shown. The self-calibration method we have developed to reduce data dispersion in genetic diagnosis applications is described.

In Situ Grafting of Hyperbranched Poly(Etherketone)s onto Multiwalled Carbon Nanotubes Via A3 + B2 Approach (Preprint)

DTIC Science & Technology

2007-04-01

MWNTs.20 These defects would provide sites for the electrophilic substitution reaction. In our previous work, FT-IR had been used to characterize the...various surface functionalities.22 In this study, MWNTs containing polar surface groups such as amino-, hydroxyl-, and fluorine groups displayed similar

Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

NASA Astrophysics Data System (ADS)

Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

2017-12-01

Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

Schottky barrier amorphous silicon solar cell with thin doped region adjacent metal Schottky barrier

DOEpatents

Carlson, David E.; Wronski, Christopher R.

1979-01-01

A Schottky barrier amorphous silicon solar cell incorporating a thin highly doped p-type region of hydrogenated amorphous silicon disposed between a Schottky barrier high work function metal and the intrinsic region of hydrogenated amorphous silicon wherein said high work function metal and said thin highly doped p-type region forms a surface barrier junction with the intrinsic amorphous silicon layer. The thickness and concentration of p-type dopants in said p-type region are selected so that said p-type region is fully ionized by the Schottky barrier high work function metal. The thin highly doped p-type region has been found to increase the open circuit voltage and current of the photovoltaic device.

Relative binding affinity of carboxylate-, phosphonate-, and bisphosphonate-functionalized gold nanoparticles targeted to damaged bone tissue

NASA Astrophysics Data System (ADS)

Ross, Ryan D.; Cole, Lisa E.; Roeder, Ryan K.

2012-10-01

Functionalized Au NPs have received considerable recent interest for targeting and labeling cells and tissues. Damaged bone tissue can be targeted by functionalizing Au NPs with molecules exhibiting affinity for calcium. Therefore, the relative binding affinity of Au NPs surface functionalized with either carboxylate ( l-glutamic acid), phosphonate (2-aminoethylphosphonic acid), or bisphosphonate (alendronate) was investigated for targeted labeling of damaged bone tissue in vitro. Targeted labeling of damaged bone tissue was qualitatively verified by visual observation and backscattered electron microscopy, and quantitatively measured by the surface density of Au NPs using field-emission scanning electron microscopy. The surface density of functionalized Au NPs was significantly greater within damaged tissue compared to undamaged tissue for each functional group. Bisphosphonate-functionalized Au NPs exhibited a greater surface density labeling damaged tissue compared to glutamic acid- and phosphonic acid-functionalized Au NPs, which was consistent with the results of previous work comparing the binding affinity of the same functionalized Au NPs to synthetic hydroxyapatite crystals. Targeted labeling was enabled not only by the functional groups but also by the colloidal stability in solution. Functionalized Au NPs were stabilized by the presence of the functional groups, and were shown to remain well dispersed in ionic (phosphate buffered saline) and serum (fetal bovine serum) solutions for up to 1 week. Therefore, the results of this study suggest that bisphosphonate-functionalized Au NPs have potential for targeted delivery to damaged bone tissue in vitro and provide motivation for in vivo investigation.

The role of high work-function metallic nanodots on the performance of a-Si:H solar cells: offering ohmic contact to light trapping.

PubMed

Kim, Jeehwan; Abou-Kandil, Ahmed; Fogel, Keith; Hovel, Harold; Sadana, Devendra K

2010-12-28

Addition of carbon into p-type "window" layers in hydrogenated amorphous silicon (a-Si:H) solar cells enhances short circuit currents and open circuit voltages by a great deal. However, a-Si:H solar cells with high carbon-doped "window" layers exhibit poor fill factors due to a Schottky barrier-like impedance at the interface between a-SiC:H windows and transparent conducting oxides (TCO), although they show maximized short circuit currents and open circuit voltages. The impedance is caused by an increasing mismatch between the work function of TCO and that of p-type a-SiC:H. Applying ultrathin high-work-function metals at the interface between the two materials results in an effective lowering of the work function mismatch and a consequent ohmic behavior. If the metal layer is sufficiently thin, then it forms nanodots rather than a continuous layer which provides light-scattering effect. We demonstrate 31% efficiency enhancement by using high-work-function materials for engineering the work function at the key interfaces to raise fill factors as well as photocurrents. The use of metallic interface layers in this work is a clear contrast to previous work where attempts were made to enhance the photocurrent using plasmonic metal nanodots on the solar cell surface.

On the use of SPM to probe the interplay between polymer surface chemistry and polymer surface mechanics

NASA Astrophysics Data System (ADS)

Brogly, Maurice; Noel, Olivier; Awada, Houssein; Castelein, Gilles

2007-03-01

Adhesive properties of a polymer surface results from the complex contribution of surface chemistry and activation of sliding and dissipating mechanisms within the polymer surface layer. The purpose of this study is to dissociate the different contributions (chemical and mechanical) included in an AFM force-distance curve in order to establish relationships between the surface viscoelastic properties of the polymer, the surface chemistry of functionalized polymer surfaces and the adhesive forces, as determined by C-AFM experiments. Indeed we are interested in the measurements of local attractive or adhesive forces in AFM contact mode, of controlled chemical and mechanical model substrates. In order to investigate the interplay between mechanical or viscoelastic mechanisms and surface chemistry during the tip - polymer contact, we achieved force measurements on model PDMS polymer networks, whose surfaces are chemically controlled with the same functional groups as before (silicon substrates). On the basis of AFM nano-indentation experiments, surface Young moduli have been determined. The results show that the viscoelastic contribution is dominating in the adhesion force measurement. We propose an original model, which express the local adhesion force to the energy dissipated within the contact and the surface properties of the material (thermodynamic work of adhesion). Moreover we show that the dissipation function is related to Mc, the mass between crosslinks of the network.

Surface modification effects of fluorine-doped tin dioxide by oxygen plasma ion implantation

NASA Astrophysics Data System (ADS)

Tang, Peng; Liu, Cai; Zhang, Jingquan; Wu, Lili; Li, Wei; Feng, Lianghuan; Zeng, Guanggen; Wang, Wenwu

2018-04-01

SnO2:F (FTO), as a kind of transparent conductive oxide (TCO), exhibits excellent transmittance and conductivity and is widely used as transparency electrodes in solar cells. It's very important to modifying the surface of FTO for it plays a critical role in CdTe solar cells. In this study, modifying effects of oxygen plasma on FTO was investigated systematically. Oxygen plasma treatment on FTO surface with ion accelerating voltage ranged from 0.4 kV to 1.6 kV has been processed. The O proportion of surface was increased after ion implantation. The Fermi level of surface measurement by XPS valance band spectra was lowered as the ion accelerating voltage increased to 1.2 kV and then raised as accelerating voltage was elevated to 1.6 kV. The work function measured by Kelvin probe force microscopy increased after ion implanting, and it was consistent with the variation of Fermi level. The change of energy band structure of FTO surface mainly originated from the surface composition variation. As FTO conduction was primarily due to oxyanion hole, the carrier was electron and its concentration was reduced while O proportion was elevated at the surface of FTO, as a result, the Fermi level lowered and the work function was enlarged. It was proved that oxygen plasma treatment is an effective method to modulate the energy band structure of the surface as well as other properties of FTO, which provides much more space for interface and surface modification and then photoelectric device performance promotion.

Surface polyPEGylation of Eu3+ doped luminescent hydroxyapatite nanorods through the combination of ligand exchange and metal free surface initiated atom transfer radical polymerization

NASA Astrophysics Data System (ADS)

Zeng, Guangjian; Liu, Meiying; Heng, Chunning; Huang, Qiang; Mao, Liucheng; Huang, Hongye; Hui, Junfeng; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

2017-03-01

The Eu3+ doped luminescent hydroxyapatite (HAp) nanorods with uniform size and morphology can be synthesized by hydrothermal route. However, these HAp nanorods are coated by hydrophobic oleylamine, which makes them difficult to be dispersed in aqueous solution and impede their biomedical applications. In this work, Eu3+ doped luminescent polymers functionalized HAp nanorods were prepared through the combination of ligand exchange reaction and metal free surface initiated atom transfer radical polymerization (ATRP) method. In this procedure, the amino group functionalized HAp nanorods were first prepared by ligand exchange reaction using adenosine monophosphate (AMP) as ligand. Then the Br-containing initiators (HAp-Br) were introduced onto the surface of HAp-AMP nanorods through the amidation reaction. Finally, polymers functionalized HAp nanorods were prepared by metal free ATRP method using poly(ethylene glycol) methacrylate (PEGMA) as monomer and 10-phenylphenothiazine (PTH) as organic photocatalyst. The properties of these obtained HAp nanocomposites (HAP-polyPEGMA nanorods) were characterized by means of transmission electron microscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and thermogravimetric analysis in detail. The cell imaging of these HAP-polyPEGMA nanorods was examined using laser scanning confocal microscope to evaluate their biomedical applications. We demonstrated for the first time that hydrophobic luminescent HAp nanorods can be functionalized with polyPEGMA through the combination of ligand exchange reaction and metal free surface initiated ATRP. As compared with the traditional ATRP, the metal free ATRP can overcome the toxic and fluorescence quenching effects of metal catalysts such as copper ions. More importantly, the strategy described in this work should also be utilized for fabrications of many other luminescent polymer nanocomposites due to its good monomer adoptability.

Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Mukamel, Shaul, E-mail: smukamel@uci.edu

2015-07-28

Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

U-Shaped and Surface Functionalized Polymer Optical Fiber Probe for Glucose Detection.

PubMed

Azkune, Mikel; Ruiz-Rubio, Leire; Aldabaldetreku, Gotzon; Arrospide, Eneko; Pérez-Álvarez, Leyre; Bikandi, Iñaki; Zubia, Joseba; Vilas-Vilela, Jose Luis

2017-12-25

In this work we show an optical fiber evanescent wave absorption probe for glucose detection in different physiological media. High selectivity is achieved by functionalizing the surface of an only-core poly(methyl methacrylate) (PMMA) polymer optical fiber with phenilboronic groups, and enhanced sensitivity by using a U-shaped geometry. Employing a supercontinuum light source and a high-resolution spectrometer, absorption measurements are performed in the broadband visible light spectrum. Experimental results suggest the feasibility of such a fiber probe as a low-cost and selective glucose detector.

Development of Functional Surfaces on High-Density Polyethylene (HDPE) via Gas-Assisted Etching (GAE) Using Focused Ion Beams.

PubMed

Sezen, Meltem; Bakan, Feray

2015-12-01

Irradiation damage, caused by the use of beams in electron and ion microscopes, leads to undesired physical/chemical material property changes or uncontrollable modification of structures. Particularly, soft matter such as polymers or biological materials is highly susceptible and very much prone to react on electron/ion beam irradiation. Nevertheless, it is possible to turn degradation-dependent physical/chemical changes from negative to positive use when materials are intentionally exposed to beams. Especially, controllable surface modification allows tuning of surface properties for targeted purposes and thus provides the use of ultimate materials and their systems at the micro/nanoscale for creating functional surfaces. In this work, XeF2 and I2 gases were used in the focused ion beam scanning electron microscope instrument in combination with gallium ion etching of high-density polyethylene surfaces with different beam currents and accordingly different gas exposure times resulting at the same ion dose to optimize and develop new polymer surface properties and to create functional polymer surfaces. Alterations in the surface morphologies and surface chemistry due to gas-assisted etching-based nanostructuring with various processing parameters were tracked using high-resolution SEM imaging, complementary energy-dispersive spectroscopic analyses, and atomic force microscopic investigations.

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

General and Direct Method for Preparing Oligonucleotide-Functionalized Metal-Organic Framework Nanoparticles.

PubMed

Wang, Shunzhi; McGuirk, C Michael; Ross, Michael B; Wang, Shuya; Chen, Pengcheng; Xing, Hang; Liu, Yuan; Mirkin, Chad A

2017-07-26

Metal-organic frameworks (MOFs) are a class of modular, crystalline, and porous materials that hold promise for storage and transport of chemical cargoes. Though MOFs have been studied in bulk forms, ways of deliberately manipulating the external surface functionality of MOF nanoparticles are less developed. A generalizable approach to modify their surfaces would allow one to impart chemical functionality onto the particle surface that is independent of the bulk MOF structure. Moreover, the use of a chemically programmable ligand, such as DNA, would allow for the manipulation of interparticle interactions. Herein, we report a coordination chemistry-based strategy for the surface functionalization of the external metal nodes of MOF nanoparticles with terminal phosphate-modified oligonucleotides. The external surfaces of nine distinct archetypical MOF particles containing four different metal species (Zr, Cr, Fe, and Al) were successfully functionalized with oligonucleotides, illustrating the generality of this strategy. By taking advantage of the programmable and specific interactions of DNA, 11 distinct MOF particle-inorganic particle core-satellite clusters were synthesized. In these hybrid nanoclusters, the relative stoichiometry, size, shape, and composition of the building blocks can all be independently controlled. This work provides access to a new set of nucleic acid-nanoparticle conjugates, which may be useful as programmable material building blocks and as probes for measuring and manipulating intracellular processes.

Structural hierarchy in molecular films of two class II hydrophobins.

PubMed

Paananen, Arja; Vuorimaa, Elina; Torkkeli, Mika; Penttilä, Merja; Kauranen, Martti; Ikkala, Olli; Lemmetyinen, Helge; Serimaa, Ritva; Linder, Markus B

2003-05-13

Hydrophobins are highly surface-active proteins that are specific to filamentous fungi. They function as coatings on various fungal structures, enable aerial growth of hyphae, and facilitate attachment to surfaces. Little is known about their structures and structure-function relationships. In this work we show highly organized surface layers of hydrophobins, representing the most detailed structural study of hydrophobin films so far. Langmuir-Blodgett films of class II hydrophobins HFBI and HFBII from Trichoderma reesei were prepared and analyzed by atomic force microscopy. The films showed highly ordered two-dimensional crystalline structures. By combining our recent results on small-angle X-ray scattering of hydrophobin solutions, we found that the unit cells in the films have dimensions similar to those of tetrameric aggregates found in solutions. Further analysis leads to a model in which the building blocks of the two-dimensional crystals are shape-persistent supramolecules consisting of four hydrophobin molecules. The results also indicate functional and structural differences between HFBI and HFBII that help to explain differences in their properties. The possibility that the highly organized surface assemblies of hydrophobins could allow a route for manufacturing functional surfaces is suggested.

Proceedings and findings of the 1976 Workshop on Ride Quality. [passenger acceptance of transportation systems

NASA Technical Reports Server (NTRS)

Kuhlthau, A. R. (Editor)

1976-01-01

The workshop was organized around the study of the three basic transfer functions required to evaluate and/or predict passenger acceptance of transportation systems: These are the vehicle, passenger, and value transfer functions. For the purpose of establishing working groups corresponding to the basic transfer functions, it was decided to split the vehicle transfer function into two distinct groups studying surface vehicles and air/marine vehicles, respectively.

Study of solid/liquid and solid/gas interfaces in Cu-isoleucine complex by surface X-ray diffraction

NASA Astrophysics Data System (ADS)

Ferrer, Pilar; Rubio-Zuazo, Juan; Castro, German R.

2013-02-01

The enzymes could be understood like structures formed by amino acids bonded with metals, which act as active sites. The research on the coordination of metal-amino acid complexes will bring light on the behavior of metal enzymes, due to the close relation existing between the atomic structure and the functionality. The Cu-isoleucine bond is considered as a good model system to attain a better insight into the characteristics of naturally occurring copper metalloproteins. The surface structure of metal-amino acid complex could be considered as a more realistic model for real systems under biologic working conditions, since the molecular packing is decreased. In the surface, the structural constrains are reduced, keeping the structural capability of surface complex to change as a function of the surrounding environment. In this work, we present a surface X-ray diffraction study on Cu-isoleucine complex under different ambient conditions. Cu(Ile)2 crystals of about 5 mm × 5 mm × 1 mm have been growth, by seeding method in a supersaturated solution, presenting a surface of high quality. The sample for the surface diffraction study was mounted on a cell specially designed for solid/liquid or solid/gas interface analysis. The Cu-isoleucine crystal was measured under a protective dry N2 gas flow and in contact with a saturated metal amino acid solution. The bulk and the surface signals were compared, showing different atomic structures. In both cases, from surface diffraction data, it is observed that the atomic structure of the top layer undergoes a clear structural deformation. A non-uniform surface relaxation is observed producing an inhomogeneous displacement of the surface atoms towards the surface normal.

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water.

PubMed

Bajdich, Michal; García-Mota, Mónica; Vojvodic, Aleksandra; Nørskov, Jens K; Bell, Alexis T

2013-09-11

The presence of layered cobalt oxides has been identified experimentally in Co-based anodes under oxygen-evolving conditions. In this work, we report the results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH. We then study the oxygen evolution reaction (OER) on these surfaces and obtain activity trends at experimentally relevant electro-chemical conditions. Our calculated volume Pourbaix diagram shows that β-CoOOH is the active phase where the OER occurs in alkaline media. We calculate relative surface stabilities and adsorbate coverages of the most stable low-index surfaces of β-CoOOH: (0001), (0112), and (1014). We find that at low applied potentials, the (1014) surface is the most stable, while the (0112) surface is the more stable at higher potentials. Next, we compare the theoretical overpotentials for all three surfaces and find that the (1014) surface is the most active one as characterized by an overpotential of η = 0.48 V. The high activity of the (1014) surface can be attributed to the observation that the resting state of Co in the active site is Co(3+) during the OER, whereas Co is in the Co(4+) state in the less active surfaces. Lastly, we demonstrate that the overpotential of the (1014) surface can be lowered further by surface substitution of Co by Ni. This finding could explain the experimentally observed enhancement in the OER activity of Ni(y)Co(1-y)O(x) thin films with increasing Ni content. All energetics in this work were obtained from density functional theory using the Hubbard-U correction.

The Australian National Bibliographic Database and the Functional Requirements for the Bibliographic Database (FRBR)

ERIC Educational Resources Information Center

Rajapatirana, Bemal; Missingham, Roxanne

2005-01-01

The development of the conceptual "Functional Requirements for Bibliographic Records" (FRBR) Model enables records to be considered in terms of contextual relationships. Developments in software can capitalise on this to significantly improve the display of works through surfacing of these relationships. This paper reports on an investigation of…

Functionalizable and ultra stable nanoparticles coated with zwitterionic poly(carboxybetaine) in undiluted blood serum.

PubMed

Yang, Wei; Zhang, Lei; Wang, Shanlin; White, Andrew D; Jiang, Shaoyi

2009-10-01

A new surface chemistry presenting an abundance of functional groups for ligand immobilization in an ultra-low fouling background all in one material for nanoparticles was introduced. This surface platform, as demonstrated by zwitterionic poly(carboxybetaine acrylamide) (polyCBAA) coated nanoparticles, is not only ultra stable in undiluted human blood serum, but also can be conjugated to biomolecules conveniently and effectively. Thus, this surface chemistry is ideal to create multi-functional nanoparticles for targeted delivery and diagnostics. In addition, this work clearly shows that 10% blood serum commonly used to evaluate the stability of nanoparticles is insufficient and a new evaluation criterion with undiluted blood serum is recommended.

Work function and quantum efficiency study of metal oxide thin films on Ag(100)

NASA Astrophysics Data System (ADS)

Chang, V.; Noakes, T. C. Q.; Harrison, N. M.

2018-04-01

Increasing the quantum efficiency (QE) of metal photocathodes is in the design and development of photocathodes for free-electron laser applications. The growth of metal oxide thin films on certain metal surfaces has previously been shown to reduce the work function (WF). Using a photoemission model B. Camino et al. [Comput. Mater. Sci. 122, 331 (2016), 10.1016/j.commatsci.2016.05.025] based on the three-step model combined with density functional theory calculations we predict that the growth of a finite number of MgO(100) or BaO(100) layers on the Ag(100) surface increases significantly the QE compared with the clean Ag(100) surface for a photon energy of 4.7 eV. Different mechanisms for affecting the QE are identified for the different metal oxide thin films. The addition of MgO(100) increases the QE due to the reduction of the WF and the direct excitation of electrons from the Ag surface to the MgO conduction band. For BaO(100) thin films, an additional mechanism is in operation as the oxide film also photoemits at this energy. We also note that a significant increase in the QE for photons with an energy of a few eV above the WF is achieved due to an increase in the inelastic mean-free path of the electrons.

Covalent immobilization of molecularly imprinted polymer nanoparticles using an epoxy silane.

PubMed

Kamra, Tripta; Chaudhary, Shilpi; Xu, Changgang; Johansson, Niclas; Montelius, Lars; Schnadt, Joachim; Ye, Lei

2015-05-01

Molecularly imprinted polymers (MIPs) can be used as antibody mimics to develop robust chemical sensors. One challenging problem in using MIPs for sensor development is the lack of reliable conjugation chemistry that allows MIPs to be fixed on transducer surface. In this work, we study the use of epoxy silane to immobilize MIP nanoparticles on model transducer surfaces without impairing the function of the immobilized nanoparticles. The MIP nanoparticles with a core-shell structure have selective molecular binding sites in the core and multiple amino groups in the shell. The model transducer surface is functionalized with a self-assembled monolayer of epoxy silane, which reacts with the core-shell MIP particles to enable straightforward immobilization. The whole process is characterized by studying the treated surfaces after each preparation step using atomic force microscopy, scanning electron microscopy, fluorescence microscopy, contact angle measurements and X-ray photoelectron spectroscopy. The microscopy results show that the MIP particles are immobilized uniformly on surface. The photoelectron spectroscopy results further confirm the action of each functionalization step. The molecular selectivity of the MIP-functionalized surface is verified by radioligand binding analysis. The particle immobilization approach described here has a general applicability for constructing selective chemical sensors in different formats. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

Creating poly(ethylene glycol) film on the surface of NiTi alloy by gamma irradiation

NASA Astrophysics Data System (ADS)

Yu, Hongyan; Yan, Jin; Ma, Huiling; Zeng, Xinmiao; Liu, Yang; Zhao, Xinqing

2015-07-01

NiTi alloy has been extensively utilized as biomaterials owing to its unique shape memory effect, superelasticity and biocompatibility. However, concern with the toxic and allergic responses of nickel potentially releasing from implants stimulated lots of researches of modification on NiTi alloy surface. Creating chemical bond attachment of bioorganic film on NiTi alloy surface could effectively inhibit Ni releasing and obtain bioactive functions for further application. In this work, to get a bioorganic surface, NiTi alloy was modified with poly(ethylene glycol) (PEG) film by gamma ray induced grafting or crosslinking. X-ray diffraction (XRD) spectrum, water contact angle geometer and X-ray photoelectron spectroscopy (XPS) techniques were used to characterize the NiTi surface. The results indicated that PEG was covalent bonded on NiTi alloy surface. Fluorescence microscope (FM) images for morphology of 1 day osteoblast culture on the PEG coated NiTi surface showed that PEG could improve cell proliferation on NiTi surface. Our work offers a way to introduce a bioorganic metal surface by gamma irradiation.

Effect of surface treatments on physicomechanical, stain-resist, and UV protection properties of wool fabrics

NASA Astrophysics Data System (ADS)

Hassan, Mohammad M.; Leighs, Samuel J.

2017-10-01

The surface of wool fabrics is frequently modified to make them shrink-resistant, water repellent and also to improve their handle properties. In this work, we investigated the effect of common surface modification treatments on fabric stain-resistance, hydrophilicity and UV absorption performance. The surface of wool fabrics was modified by chlorination and also by reacting the chlorinated wool fabrics with a polyamide, a fibre-reactive amino-functional siloxane and a fluorocarbon polymer. The surface of the various treated fabrics was characterised by ATR-FTIR, contact angle measurement and scanning electron microscopy. The effect of surface modification on the tensile strength, surface hydrophilicity, stain-resistance, and UV absorption capacity of the fabric was investigated. It was found that all the treatments except the treatment with the amino-functional siloxane polymer slightly improved the tensile strength of the fabric. The chlorination treatment and the treatment with the polyamide resin made the fabric hydrophilic, and fluorocarbon and silicone resin treatment made the fabric hydrophobic.

Surface properties of functional polymer systems

NASA Astrophysics Data System (ADS)

Wong, Derek

Polymer surface modification typically involves blending with other polymers or chemical modification of the parent polymer. Such strategies inevitably result in polymer systems that are spatially and chemically heterogeneous, and which exhibit the phenomenon of surface segregation. This work investigates the effects of chain architecture on the surface segregation behavior of such functionally modified polymers using a series of end- and center-fluorinated poly(D,L-lactide). Surface segregation of the fluorinated functional groups was observed in both chain architectures via AMPS and water contact angle. Higher surface segregation was noted for functional groups located at the chain end as opposed to those in the middle of the chain. A self-consistent mean-field lattice theory was used to model the composition depth profiles of functional groups and excellent agreement was found between the model predictions and the experimental AMPS data in both chain architectures. Polymer properties are also in general dependent on both time and temperature, and exhibit a range of relaxation times in response to environmental stimuli. This behavior arises from the characteristic frequencies of molecular motions of the polymer chain and the interrelationship between time and temperature has been widely established for polymer bulk properties. There is evidence that surface properties also respond in a manner that is time and temperature dependent and that this dependence may not be the same as that observed for bulk properties. AMPS and water contact angle experiments were used to investigate the surface reorganization behavior of functional groups using a series of anionically synthesized end-fluorinated and end-carboxylated poly(styrene). It was found that both types of functional end-groups reorganized upon a change in the polarity of the surface environment in order to minimize the surface free energy. ADXPS and contact angle results suggest that the reorganization depth was confined to the top 2--3 nm of the surface. Contact angle results showed also that the reorganization process proceeded as a function of (time) 1/2, indicating that it is likely diffusion controlled. The magnitudes of the activation energies determined from the experimental data according to the Arhenius equation, suggest that the process is possibly correlated with known bulk beta and gamma relaxations in the polymer.

Inverted amorphous silicon solar cell utilizing cermet layers

DOEpatents

Hanak, Joseph J.

1979-01-01

An amorphous silicon solar cell incorporating a transparent high work function metal cermet incident to solar radiation and a thick film cermet contacting the amorphous silicon opposite to said incident surface.

High efficiency protein separation with organosilane assembled silica coated magnetic nanoparticles

NASA Astrophysics Data System (ADS)

Chang, Jeong Ho; Kang, Ki Ho; Choi, Jinsub; Jeong, Young Keun

2008-10-01

This work describes the development of high efficiency protein separation with functionalized organosilanes on the surface of silica coated magnetic nanoparticles. The magnetic nanoparticles were synthesized with average particle size of 9 nm and silica coated magnetic nanoparticles were obtained by controlling the coating thicknesses on magnetic nanoparticles. The silica coating thickness could be uniformly sized with a diameter of 10-40 nm by a sol-gel approach. The surface modification was performed with four kinds of functionalized organosilanes such as carboxyl, aldehyde, amine, and thiol groups. The protein separation work with organosilane assembled silica coated magnetic nanoparticles was achieved for model proteins such as bovine serum albumin (BSA) and lysozyme (LSZ) at different pH conditions. Among the various functionalities, the thiol group showed good separation efficiency due to the change of electrostatic interactions and protein conformational structure. The adsorption efficiency of BSA and LSZ was up to 74% and 90% corresponding pH 4.65 and pH 11.

Increasing component functionality via multi-process additive manufacturing

NASA Astrophysics Data System (ADS)

Coronel, Jose L.; Fehr, Katherine H.; Kelly, Dominic D.; Espalin, David; Wicker, Ryan B.

2017-05-01

Additively manufactured components, although extensively customizable, are often limited in functionality. Multi-process additive manufacturing (AM) grants the ability to increase the functionality of components via subtractive manufacturing, wire embedding, foil embedding and pick and place. These processes are scalable to include several platforms ranging from desktop to large area printers. The Multi3D System is highlighted, possessing the capability to perform the above mentioned processes, all while transferring a fabricated component with a robotic arm. Work was conducted to fabricate a patent inspired, printed missile seeker. The seeker demonstrated the advantage of multi-process AM via introduction of the pick and place process. Wire embedding was also explored, with the successful interconnect of two layers of embedded wires in different planes. A final demonstration of a printed contour bracket, served to show the reduction of surface roughness on a printed part is 87.5% when subtractive manufacturing is implemented in tandem with AM. Functionality of the components on all the cases was improved. Results included optical components embedded within the printed housing, wires embedded with interconnection, and reduced surface roughness. These results highlight the improved functionality of components through multi-process AM, specifically through work conducted with the Multi3D System.

Imaging prototypical aromatic molecules on insulating surfaces: a review

NASA Astrophysics Data System (ADS)

Hoffmann-Vogel, R.

2018-01-01

Insulating substrates allow for in-plane contacted molecular electronics devices where the molecule is in contact with the insulator. For the development of such devices it is important to understand the interaction of molecules with insulating surfaces. As substrates, ionic crystals such as KBr, KCl, NaCl and CaF2 are discussed. The surface energies of these substrates are small and as a consequence intrinsic properties of the molecules, such as molecule–molecule interaction, become more important relative to interactions with the substrates. As prototypical molecules, three variants of graphene-related molecules are used, pentacene, C60 and PTCDA. Pentacene is a good candidate for molecular electronics applications due to its high charge carrier mobility. It shows mainly an upright standing growth mode and the morphology of the islands is strongly influenced by dewetting. A new second flat-lying phase of the molecule has been observed. Studying the local work function using the Kelvin method reveals details such as line defects in the center of islands. The local work function differences between the upright-standing and flat-lying phase can only be explained by charge transfer that is unusual on ionic crystalline surfaces. C60 nucleation and growth is explained by loosely bound molecules at kink sites as nucleation sites. The stability of C60 islands as a function of magic numbers is investigated. Peculiar island shapes are obtained from unusual dewetting processes already at work during growth, where molecules ‘climb’ to the second molecular layer. PTCDA is a prototypical semiconducting molecule with strong quadrupole moment. It grows in the form of elongated islands where the top and the facets can be molecularly resolved. In this way the precise molecular arrangement in the islands is revealed.

Atmospheric-pressure-plasma-enhanced fabrication of nonfouling nanocoatings for 316 stainless steel biomaterial interfaces

NASA Astrophysics Data System (ADS)

Huang, Chun; Lin, Jin-He; Li, Chi-Heng; Yu, I.-Chun; Chen, Ting-Lun

2018-03-01

Atmospheric-pressure plasma, which was generated with electrical RF power, was fed to a tetramethyldisiloxane/argon gas mixture to prepare bioinert organosilicon coatings for 316 stainless steel. The surface characteristics of atmospheric-pressure-plasma-deposited nanocoatings were evaluated as a function of RF plasma power, precursor gas flow, and plasma working distance. After surface deposition, the chemical features, elemental compositions, and surface morphologies of the organosilicon nanocoatings were examined. It was found that RF plasma power and plasma working distance are the essential factors that affect the formation of plasma-deposited nanocoatings. Fourier transform infrared spectroscopy spectra indicate that the atmospheric-pressure-plasma-deposited nanocoatings formed showed inorganic features. Atomic force microscopy analysis showed the surface roughness variation of the plasma-deposited nanocoating at different RF plasma powers and plasma working distances during surface treatment. From these surface analyses, it was found that the plasma-deposited organosilicon nanocoatings under specific operational conditions have relatively hydrophobic and inorganic characteristics, which are essential for producing an anti-biofouling interface on 316 stainless steel. The experimental results also show that atmospheric-pressure-plasma-deposited nanocoatings have potential use as a cell-resistant layer on 316 stainless steel.

New perspectives in hydrodynamic radial polishing techniques for optical surfaces

NASA Astrophysics Data System (ADS)

Ruiz, Elfego; Sohn, Erika; Luna, Esteban; Salas, Luis; Cordero, Alberto; González, Jorge; Núñez, Manuel; Salinas, Javier; Cruz-González, Irene; Valdés, Jorge; Cabrera, Victor; Martínez, Benjamín

2004-09-01

In order to overcome classic polishing techniques, a novel hydrodynamic radial polishing tool (HyDRa) is presented; it is useful for the corrective lapping and fine polishing of diverse materials by means of a low-cost abrasive flux and a hydrostatic suspension system that avoids contact of the tool with the working surface. This tool enables the work on flat or curved surfaces of currently up to two and a half meters in diameter. It has the advantage of avoiding fallen edges during the polishing process as well as reducing tool wear out and deformation. The functioning principle is based on the generation of a high-velocity, high-pressure, abrasive emulsion flux with radial geometry. The polishing process is repeatable by means of the control of the tool operational parameters, achieving high degrees of precision and accuracy on optical and semiconductor surfaces, with removal rates of up to 9 mm3/hour and promising excellent surface polishing qualities. An additional advantage of this new tool is the possibility to perform interferometric measurements during the polishing process without the need of dismounting the working surface. A series of advantages of this method, numerical simulations and experimental results are described.

Enhanced antibody recognition with a magneto-optic surface plasmon resonance (MO-SPR) sensor.

PubMed

Manera, Maria Grazia; Ferreiro-Vila, Elías; Garcia-Martin, José Miguel; Garcia-Martin, Antonio; Rella, Roberto

2014-08-15

A comparison between sensing performance of traditional SPR (Surface Plasmon Resonance) and magneto-optic SPR (MOSPR) transducing techniques is presented in this work. MOSPR comes from an evolution of traditional SPR platform aiming at modulating Surface Plasmon wave by the application of an external magnetic field in transverse configuration. Previous work demonstrated that, when the Plasmon resonance is excited in these structures, the external magnetic field induces a modification of the coupling of the incident light with the Surface Plasmon Polaritons (SPP). Besides, these structures can lead to an enhancement in the magneto-optical (MO) activity when the SPP is excited. This phenomenon is exploited in this work to demonstrate the possibility to use the enhanced MO signal as proper transducer signal for investigating biomolecular interactions in liquid phase. To this purpose, the transducer surface was functionalized by thiol chemistry and used for recording the binding between Bovine Serum Albumin molecules immobilized onto the surface and its complementary target. Higher sensing performance in terms of sensitivity and lower limit of detection of the MOSPR biosensor with respect to traditional SPR sensors is demonstrated. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical aspects of studies of high coverage oxidation of the Cu(100) surface using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Reed, J. A.

2011-03-01

The study of adsorption of oxygen on transition metal surface is important for the understanding of oxidation, heterogeneous catalysis, and metal corrosion. The structures formed on transition metal surfaces vary from simple adlayers of chemisorbed oxygen to more complex structures which results from diffusion of oxygen into the sub-surface regions. In this work we present the results of an ab-initio investigation of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the Cu(100) missing row reconstructed surface under conditions of high oxygen coverage. Calculations are performed for various surface and subsurface oxygen coverages ranging from 0.50 to 1.50 monolayers. Calculations are also performed for the on-surface adsorption of oxygen on the unreconstructed Cu(001) surface for coverages up to one monolayer to use for comparison. Estimates of the positron binding energy, positron work function, and annihilation characteristics reveal their sensitivity to atomic structure of the topmost layers of the surface and charge transfer. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy.

Analytical Method Used to Calculate Pile Foundations with the Widening Up on a Horizontal Static Impact

NASA Astrophysics Data System (ADS)

Kupchikova, N. V.; Kurbatskiy, E. N.

2017-11-01

This paper presents a methodology for the analytical research solutions for the work pile foundations with surface broadening and inclined side faces in the ground array, based on the properties of Fourier transform of finite functions. The comparative analysis of the calculation results using the suggested method for prismatic piles, piles with surface broadening prismatic with precast piles and end walls with precast wedges on the surface is described.

Irreversible bonding of polyimide and polydimethylsiloxane (PDMS) based on a thiol-epoxy click reaction

NASA Astrophysics Data System (ADS)

Hoang, Michelle V.; Chung, Hyun-Joong; Elias, Anastasia L.

2016-10-01

Polyimide is one of the most popular substrate materials for the microfabrication of flexible electronics, while polydimethylsiloxane (PDMS) is the most widely used stretchable substrate/encapsulant material. These two polymers are essential in fabricating devices for microfluidics, bioelectronics, and the internet of things; bonding these materials together is a crucial challenge. In this work, we employ click chemistry at room temperature to irreversibly bond polyimide and PDMS through thiol-epoxy bonds using two different methods. In the first method, we functionalize the surfaces of the PDMS and polyimide substrates with mercaptosilanes and epoxysilanes, respectively, for the formation of a thiol-epoxy bond in the click reaction. In the second method, we functionalize one or both surfaces with mercaptosilane and introduce an epoxy adhesive layer between the two surfaces. When the surfaces are bonded using the epoxy adhesive without any surface functionalization, an extremely small peel strength (<0.01 N mm-1) is measured with a peel test, and adhesive failure occurs at the PDMS surface. With surface functionalization, however, remarkably higher peel strengths of ~0.2 N mm-1 (method 1) and  >0.3 N mm-1 (method 2) are observed, and failure occurs by tearing of the PDMS layer. We envision that the novel processing route employing click chemistry can be utilized in various cases of stretchable and flexible device fabrication.

Surface dynamics of micellar diblock copolymer films

NASA Astrophysics Data System (ADS)

Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh

2011-03-01

We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).

Methanol partial oxidation on Ag(111) from first principles

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

Aljama, Hassan; Yoo, Jong Suk; Nørskov, Jens K.

In this work, we examine the thermochemistry and kinetics of the partial oxidation of methanol to formaldehyde on silver surfaces. Periodic density functional theory calculations employing the BEEF-vdW functional are used to identify the most stable phases of the silver surface under relevant reaction conditions and the reaction energetics are obtained on these surfaces. The calculated binding energies and transition state energies are used as input in a mean-field microkinetic model providing the reaction kinetics on silver surfaces under different reaction conditions. Our results show that, under conditions pertaining to methanol partial oxidation, oxygen is present at low concentrations andmore » it plays a critical role in the catalytic reaction. Surface oxygen promotes the reaction by activating the OH bond in methanol, thus forming a methoxy intermediate, which can react further to form formaldehyde. Finally, the dissociation of molecular oxygen is identified as the most critical step.« less

Methanol partial oxidation on Ag(111) from first principles

DOE PAGES

Aljama, Hassan; Yoo, Jong Suk; Nørskov, Jens K.; ...

2016-10-26

In this work, we examine the thermochemistry and kinetics of the partial oxidation of methanol to formaldehyde on silver surfaces. Periodic density functional theory calculations employing the BEEF-vdW functional are used to identify the most stable phases of the silver surface under relevant reaction conditions and the reaction energetics are obtained on these surfaces. The calculated binding energies and transition state energies are used as input in a mean-field microkinetic model providing the reaction kinetics on silver surfaces under different reaction conditions. Our results show that, under conditions pertaining to methanol partial oxidation, oxygen is present at low concentrations andmore » it plays a critical role in the catalytic reaction. Surface oxygen promotes the reaction by activating the OH bond in methanol, thus forming a methoxy intermediate, which can react further to form formaldehyde. Finally, the dissociation of molecular oxygen is identified as the most critical step.« less

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

2015-11-01

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

Chemical changes in secondary electron emission during oxidation of nickel /100/ and /111/ crystal surfaces

NASA Technical Reports Server (NTRS)

Holloway, P. H.; Hudson, J. B.

1975-01-01

Changes in the secondary electron spectra (which include chemical shifts of Auger transitions) between 0-70 eV during the oxidation of both (100) and (111) nickel surfaces are reported. The reaction sequence between oxygen and nickel is also briefly described. Emission rate changes are correlated with changes in the work function of the solid.

Interplay between Self-Assembled Structures and Energy Level Alignment of Benzenediamine on Au(111) Surfaces

NASA Astrophysics Data System (ADS)

Li, Guo; Neaton, Jeffrey

2015-03-01

Using van der Waals-corrected density functional theory (DFT) calculations, we study the adsorption of benzene-diamine (BDA) molecules on Au(111) surfaces. We find that at low surface coverage, the adsorbed molecules prefer to stay isolated from each other in a monomer phase, due to the inter-molecular dipole-dipole repulsions. However, when the coverage rises above a critical value of 0.9nm-2, the adsorbed molecules aggregate into linear structures via hydrogen bonding between amine groups, consistent with recent experiments [Haxton, Zhou, Tamblyn, et al, Phys. Rev. Lett. 111, 265701 (2013)]. Moreover, we find that these linear structures at high density considerably reduces the Au work function (relative to a monomer phase). Due to reduced surface polarization effects, we estimate that the resonance energy of the highest occupied molecular orbital of the adsorbed BDA molecule relative to the Au Fermi level is significantly lower than the monomer phase by more than 0.5 eV, consistent with the experimental measurements [DellAngela, Kladnik, and Cossaro, et al., Nano Lett. 10, 2470 (2010)]. This work supported by DOE (the JCAP under Award Number DE-SC000499 and the Molecular Foundry of LBNL), and computational resources provided by NERSC.

Interaction of insulin with colloidal ZnS quantum dots functionalized by various surface capping agents.

PubMed

Hosseinzadeh, Ghader; Maghari, Ali; Farniya, Seyed Morteza Famil; Keihan, Amir Homayoun; Moosavi-Movahedi, Ali A

2017-08-01

Interaction of quantum dots (QDs) and proteins strongly influenced by the surface characteristics of the QDs at the protein-QD interface. For a precise control of these surface-related interactions, it is necessary to improve our understanding in this field. In this regard, in the present work, the interaction between the insulin and differently functionalized ZnS quantum dots (QDs) were studied. The ZnS QDs were functionalized with various functional groups of hydroxyl (OH), carboxyl (COOH), amine (NH 2 ), and amino acid (COOH and NH 2 ). The effect of surface hydrophobicity was also studied by changing the alkyl-chain lengths of mercaptocarboxylic acid capping agents. The interaction between insulin and the ZnS QDs were investigated by fluorescence quenching, synchronous fluorescence, circular dichroism (CD), and thermal aggregation techniques. The results reveal that among the studied QDs, mercaptosuccinic acid functionalized QDs has the strongest interaction (∆G ° =-51.50kJ/mol at 310K) with insulin, mercaptoethanol functionalized QDs destabilize insulin by increasing the beta-sheet contents, and only cysteine functionalized QDs improves the insulin stability by increasing the alpha-helix contents of the protein, and. Our results also indicate that by increasing the alkyl-chain length of capping agents, due to an increase in hydrophobicity of the QDs surface, the beta-sheet contents of insulin increase which results in the enhancement of insulin instability. Copyright © 2017 Elsevier B.V. All rights reserved.

Gonioreflectometric properties of metal surfaces

NASA Astrophysics Data System (ADS)

Jaanson, P.; Manoocheri, F.; Mäntynen, H.; Gergely, M.; Widlowski, J.-L.; Ikonen, E.

2014-12-01

Angularly resolved measurements of scattered light from surfaces can provide useful information in various fields of research and industry, such as computer graphics, satellite based Earth observation etc. In practice, empirical or physics-based models are needed to interpolate the measurement results, because a thorough characterization of the surfaces under all relevant conditions may not be feasible. In this work, plain and anodized metal samples were prepared and measured optically for bidirectional reflectance distribution function (BRDF) and mechanically for surface roughness. Two models for BRDF (Torrance-Sparrow model and a polarimetric BRDF model) were fitted to the measured values. A better fit was obtained for plain metal surfaces than for anodized surfaces.

Work function of bulk-insulating topological insulator Bi{sub 2–x}Sb{sub x}Te{sub 3–y}Se{sub y}

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

Takane, Daichi; Souma, Seigo; Center for Spintronics Research Network, Tohoku University, Sendai 980-8577

Recent discovery of bulk insulating topological insulator (TI) Bi{sub 2–x}Sb{sub x}Te{sub 3–y}Se{sub y} paved a pathway toward practical device application of TIs. For realizing TI-based devices, it is necessary to contact TIs with a metal. Since the band-bending at the interface dominates the character of devices, knowledge of TIs' work function is of essential importance. We have determined the compositional dependence of the work function in Bi{sub 2–x}Sb{sub x}Te{sub 3–y}Se{sub y} by high-resolution photoemission spectroscopy. The obtained work-function values (4.95–5.20 eV) track the energy shift of the surface chemical potential seen by angle-resolved photoemission spectroscopy. The present result serves as amore » useful guide for developing TI-based electronic devices.« less

Photoinduced work function changes by isomerization of a densely packed azobenzene-based SAM on Au: a joint experimental and theoretical study.

PubMed

Crivillers, N; Liscio, A; Di Stasio, F; Van Dyck, C; Osella, S; Cornil, D; Mian, S; Lazzerini, G M; Fenwick, O; Orgiu, E; Reinders, F; Braun, S; Fahlman, M; Mayor, M; Cornil, J; Palermo, V; Cacialli, F; Samorì, P

2011-08-28

Responsive monolayers are key building blocks for future applications in organic and molecular electronics in particular because they hold potential for tuning the physico-chemical properties of interfaces, including their energetics. Here we study a photochromic SAM based on a conjugated azobenzene derivative and its influence on the gold work function (Φ(Au)) when chemisorbed on its surface. In particular we show that the Φ(Au) can be modulated with external stimuli by controlling the azobenzene trans/cis isomerization process. This phenomenon is characterized experimentally by four different techniques, kelvin probe, kelvin probe force microscopy, electroabsorption spectroscopy and ultraviolet photoelectron spectroscopy. The use of different techniques implies exposing the SAM to different measurement conditions and different preparation methods, which, remarkably, do not alter the observed work function change (Φ(trans)-Φ(cis)). Theoretical calculations provided a complementary insight crucial to attain a deeper knowledge on the origin of the work function photo-modulation.

Viability and proliferation of endothelial cells upon exposure to GaN nanoparticles

PubMed Central

Braniste, Tudor; Tiginyanu, Ion; Horvath, Tibor; Raevschi, Simion; Cebotari, Serghei; Lux, Marco; Haverich, Axel

2016-01-01

Summary Nanotechnology is a rapidly growing and promising field of interest in medicine; however, nanoparticle–cell interactions are not yet fully understood. The goal of this work was to examine the interaction between endothelial cells and gallium nitride (GaN) semiconductor nanoparticles. Cellular viability, adhesion, proliferation, and uptake of nanoparticles by endothelial cells were investigated. The effect of free GaN nanoparticles versus the effect of growing endothelial cells on GaN functionalized surfaces was examined. To functionalize surfaces with GaN, GaN nanoparticles were synthesized on a sacrificial layer of zinc oxide (ZnO) nanoparticles using hydride vapor phase epitaxy. The uptake of GaN nanoparticles by porcine endothelial cells was strongly dependent upon whether they were fixed to the substrate surface or free floating in the medium. The endothelial cells grown on surfaces functionalized with GaN nanoparticles demonstrated excellent adhesion and proliferation, suggesting good biocompatibility of the nanostructured GaN. PMID:27826507

Modified polyether-sulfone membrane: a mini review

PubMed Central

Alenazi, Noof A.; Hussein, Mahmoud A.; Alamry, Khalid A.; Asiri, Abdullah M.

2017-01-01

Abstract Polyethersulfone has been widely used as a promising material in medical applications and waste-treatment membranes since it provides excellent mechanical and thermal properties. Hydrophobicity of polyethersulfone is considered one main disadvantage of using this material because hydrophobic surface causes biofouling effects to the membrane which is always thought to be a serious limitation to the use of polyethersulfone in membrane technology. Chemical modification to the material is a promising solution to this problem. More specifically surface modification is an excellent technique to introduce hydrophilic properties and functional groups to the polyethersulfone membrane surface. This review covers chemical modifications of the polyethersulfone and covers different methods used to enhance the hydrophilicity of polyethersulfone membrane. In particular, the addition of amino functional groups to polyethersulfone is used as a fundamental method either to introduce hydrophilic properties or introduce nanomaterials to the surface of polyethersulfone membrane. This work reviews also previous research reports explored the use of amino functionalized polyethersulfone with different nanomaterials to induce biological activity and reduce fouling effects of the fabricated membrane. PMID:29491825

Modified polyether-sulfone membrane: a mini review.

PubMed

Alenazi, Noof A; Hussein, Mahmoud A; Alamry, Khalid A; Asiri, Abdullah M

2017-01-01

Polyethersulfone has been widely used as a promising material in medical applications and waste-treatment membranes since it provides excellent mechanical and thermal properties. Hydrophobicity of polyethersulfone is considered one main disadvantage of using this material because hydrophobic surface causes biofouling effects to the membrane which is always thought to be a serious limitation to the use of polyethersulfone in membrane technology. Chemical modification to the material is a promising solution to this problem. More specifically surface modification is an excellent technique to introduce hydrophilic properties and functional groups to the polyethersulfone membrane surface. This review covers chemical modifications of the polyethersulfone and covers different methods used to enhance the hydrophilicity of polyethersulfone membrane. In particular, the addition of amino functional groups to polyethersulfone is used as a fundamental method either to introduce hydrophilic properties or introduce nanomaterials to the surface of polyethersulfone membrane. This work reviews also previous research reports explored the use of amino functionalized polyethersulfone with different nanomaterials to induce biological activity and reduce fouling effects of the fabricated membrane.

Polymer adsorption-driven self-assembly of nanostructures.

PubMed

Chakraborty, A K; Golumbfskie, A J

2001-01-01

Driven by prospective applications, there is much interest in developing materials that can perform specific functions in response to external conditions. One way to design such materials is to create systems which, in response to external inputs, can self-assemble to form structures that are functionally useful. This review focuses on the principles that can be employed to design macromolecules that when presented with an appropriate two-dimensional surface, will self-assemble to form nanostructures that may be functionally useful. We discuss three specific examples: (a) biomimetic recognition between polymers and patterned surfaces. (b) control and manipulation of nanomechanical motion generated by biopolymer adsorption and binding, and (c) creation of patterned nanostructuctures by exposing molten diblock copolymers to patterned surfaces. The discussion serves to illustrate how polymer sequence can be manipulated to affect self-assembly characteristics near adsorbing surfaces. The focus of this review is on theoretical and computational work aimed toward elucidating the principles underlying the phenomena pertinent to the three topics noted above. However, synergistic experiments are also described in the appropriate context.

The cathode material for a plasma-arc heater

NASA Astrophysics Data System (ADS)

Yelyutin, A. V.; Berlin, I. K.; Averyanov, V. V.; Kadyshevskii, V. S.; Savchenko, A. A.; Putintseva, R. G.

1983-11-01

The cathode of a plasma arc heater experiences a large thermal load. The temperature of its working surface, which is in contact with the plasma, reaches high values, as a result of which the electrode material is subject to erosion. Refractory metals are usually employed for the cathode material, but because of the severe erosion do not usually have a long working life. The most important electrophysical characteristic of the electrode is the electron work function. The use of materials with a low electron work function allows a decrease in the heat flow to the cathode, and this leads to an increase in its erosion resistance and working life. The electroerosion of certain materials employed for the cathode in an electric arc plasma generator in the process of reduction smelting of refractory metals was studied.

Covalent-Bond Formation via On-Surface Chemistry.

PubMed

Held, Philipp Alexander; Fuchs, Harald; Studer, Armido

2017-05-02

In this Review article pioneering work and recent achievements in the emerging research area of on-surface chemistry is discussed. On-surface chemistry, sometimes also called two-dimensional chemistry, shows great potential for bottom-up preparation of defined nanostructures. In contrast to traditional organic synthesis, where reactions are generally conducted in well-defined reaction flasks in solution, on-surface chemistry is performed in the cavity of a scanning probe microscope on a metal crystal under ultrahigh vacuum conditions. The metal first acts as a platform for self-assembly of the organic building blocks and in many cases it also acts as a catalyst for the given chemical transformation. Products and hence success of the reaction are directly analyzed by scanning probe microscopy. This Review provides a general overview of this chemistry highlighting advantages and disadvantages as compared to traditional reaction setups. The second part of the Review then focuses on reactions that have been successfully conducted as on-surface processes. On-surface Ullmann and Glaser couplings are addressed. In addition, cyclodehydrogenation reactions and cycloadditions are discussed and reactions involving the carbonyl functionality are highlighted. Finally, the first examples of sequential on-surface chemistry are considered in which two different functionalities are chemoselectively addressed. The Review gives an overview for experts working in the area but also offers a starting point to non-experts to enter into this exciting new interdisciplinary research field. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Field emission study of carbon nanostructures

NASA Astrophysics Data System (ADS)

Zhao, Xin

Recently, carbon nanosheets (CNS), a novel nanostructure, were developed in our laboratory as a field emission source for high emission current. To characterize, understand and improve the field emission properties of CNS, a ultra-high vacuum surface analysis system was customized to conduct relevant experimental research in four distinct areas. The system includes Auger electron spectroscopy (AES), field emission energy spectroscopy (FEES), field emission I-V testing, and thermal desorption spectroscopy (TDS). Firstly, commercial Mo single tips were studied to calibrate the customized system. AES and FEES experiments indicate that a pyramidal nanotip of Ca and O elements formed on the Mo tip surface by field induced surface diffusion. Secondly, field emission I-V testing on CNS indicates that the field emission properties of pristine nanosheets are impacted by adsorbates. For instance, in pristine samples, field emission sources can be built up instantaneously and be characterized by prominent noise levels and significant current variations. However, when CNS are processed via conditioning (run at high current), their emission properties are greatly improved and stabilized. Furthermore, only H2 desorbed from the conditioned CNS, which indicates that only H adsorbates affect emission. Thirdly, the TDS study on nanosheets revealed that the predominant locations of H residing in CNS are sp2 hybridized C on surface and bulk. Fourthly, a fabricating process was developed to coat low work function ZrC on nanosheets for field emission enhancement. The carbide triple-peak in the AES spectra indicated that Zr carbide formed, but oxygen was not completely removed. The Zr(CxOy) coating was dispersed as nanobeads on the CNS surface. Although the work function was reduced, the coated CNS emission properties were not improved due to an increased beta factor. Further analysis suggest that for low emission current (<1 uA), the H adsorbates affect emission by altering the work function. In high emission current (>10 uA), thermal, ionic or electronic transition effects may occur, which differently affect the field emission process.

Surface functionalization of bioactive glasses with natural molecules of biological significance, Part I: Gallic acid as model molecule

NASA Astrophysics Data System (ADS)

Zhang, Xin; Ferraris, Sara; Prenesti, Enrico; Verné, Enrica

2013-12-01

Gallic acid (3,4,5-trihydroxybenzoic acid, GA) and its derivatives are a group of biomolecules (polyphenols) obtained from plants. They have effects which are potentially beneficial to heath, for example they are antioxidant, anticarcinogenic and antibacterial, as recently investigated in many fields such as medicine, food and plant sciences. The main drawbacks of these molecules are both low stability and bioavailability. In this research work the opportunity to graft GA to bioactive glasses is investigated, in order to deliver the undamaged biological molecule into the body, using the biomaterial surfaces as a localized carrier. GA was considered for functionalization since it is a good model molecule for polyphenols and presents several interesting biological activities, like antibacterial, antioxidant and anticarcinogenic properties. Two different silica based bioactive glasses (SCNA and CEL2), with different reactivity, were employed as substrates. UV photometry combined with the Folin&Ciocalteu reagent was adopted to test the concentration of GA in uptake solution after functionalization. This test verified how much GA consumption occurred with surface modification and it was also used on solid samples to test the presence of GA on functionalized glasses. XPS and SEM-EDS techniques were employed to characterize the modification of material surface properties and functional group composition before and after functionalization.

Removing function model and experiments on ultrasonic polishing molding die

NASA Astrophysics Data System (ADS)

Huang, Qitai; Ni, Ying; Yu, Jingchi

2010-10-01

Low temperature glass molding technology is the main method on volume-producing high precision middle and small diameter optical cells in the future. While the accuracy of the molding die will effect the cell precision, so the high precision molding die development is one of the most important part of the low temperature glass molding technology. The molding die is manufactured from high rigid and crisp metal alloy, with the ultrasonic vibration character of high vibration frequency and concentrative energy distribution; abrasive particles will impact the rigid metal alloy surface with very high speed that will remove the material from the work piece. Ultrasonic can make the rigid metal alloy molding die controllable polishing and reduce the roughness and surface error. Different from other ultrasonic fabrication method, untouched ultrasonic polishing is applied on polish the molding die, that means the tool does not touch the work piece in the process of polishing. The abrasive particles vibrate around the balance position with high speed and frequency under the drive of ultrasonic vibration in the liquid medium and impact the workspace surface, the energy of abrasive particles come from ultrasonic vibration, while not from the direct hammer blow of the tool. So a nummular vibrator simple harmonic vibrates on an infinity plane surface is considered as a model of ultrasonic polishing working condition. According to Huygens theory the sound field distribution on a plane surface is analyzed and calculated, the tool removing function is also deduced from this distribution. Then the simple point ultrasonic polishing experiment is proceeded to certificate the theory validity.

Nanoporous membranes with electrochemically switchable, chemically stabilized ionic selectivity

NASA Astrophysics Data System (ADS)

Small, Leo J.; Wheeler, David R.; Spoerke, Erik D.

2015-10-01

Nanopore size, shape, and surface charge all play important roles in regulating ionic transport through nanoporous membranes. The ability to control these parameters in situ provides a means to create ion transport systems tunable in real time. Here, we present a new strategy to address this challenge, utilizing three unique electrochemically switchable chemistries to manipulate the terminal functional group and control the resulting surface charge throughout ensembles of gold plated nanopores in ion-tracked polycarbonate membranes 3 cm2 in area. We demonstrate the diazonium mediated surface functionalization with (1) nitrophenyl chemistry, (2) quinone chemistry, and (3) previously unreported trimethyl lock chemistry. Unlike other works, these chemistries are chemically stabilized, eliminating the need for a continuously applied gate voltage to maintain a given state and retain ionic selectivity. The effect of surface functionalization and nanopore geometry on selective ion transport through these functionalized membranes is characterized in aqueous solutions of sodium chloride at pH = 5.7. The nitrophenyl surface allows for ionic selectivity to be irreversibly switched in situ from cation-selective to anion-selective upon reduction to an aminophenyl surface. The quinone-terminated surface enables reversible changes between no ionic selectivity and a slight cationic selectivity. Alternatively, the trimethyl lock allows ionic selectivity to be reversibly switched by up to a factor of 8, approaching ideal selectivity, as a carboxylic acid group is electrochemically revealed or hidden. By varying the pore shape from cylindrical to conical, it is demonstrated that a controllable directionality can be imparted to the ionic selectivity. Combining control of nanopore geometry with stable, switchable chemistries facilitates superior control of molecular transport across the membrane, enabling tunable ion transport systems.Nanopore size, shape, and surface charge all play important roles in regulating ionic transport through nanoporous membranes. The ability to control these parameters in situ provides a means to create ion transport systems tunable in real time. Here, we present a new strategy to address this challenge, utilizing three unique electrochemically switchable chemistries to manipulate the terminal functional group and control the resulting surface charge throughout ensembles of gold plated nanopores in ion-tracked polycarbonate membranes 3 cm2 in area. We demonstrate the diazonium mediated surface functionalization with (1) nitrophenyl chemistry, (2) quinone chemistry, and (3) previously unreported trimethyl lock chemistry. Unlike other works, these chemistries are chemically stabilized, eliminating the need for a continuously applied gate voltage to maintain a given state and retain ionic selectivity. The effect of surface functionalization and nanopore geometry on selective ion transport through these functionalized membranes is characterized in aqueous solutions of sodium chloride at pH = 5.7. The nitrophenyl surface allows for ionic selectivity to be irreversibly switched in situ from cation-selective to anion-selective upon reduction to an aminophenyl surface. The quinone-terminated surface enables reversible changes between no ionic selectivity and a slight cationic selectivity. Alternatively, the trimethyl lock allows ionic selectivity to be reversibly switched by up to a factor of 8, approaching ideal selectivity, as a carboxylic acid group is electrochemically revealed or hidden. By varying the pore shape from cylindrical to conical, it is demonstrated that a controllable directionality can be imparted to the ionic selectivity. Combining control of nanopore geometry with stable, switchable chemistries facilitates superior control of molecular transport across the membrane, enabling tunable ion transport systems. Electronic supplementary information (ESI) available: Experimental procedures, synthesis, and characterization of molecules 1, 2 and 3. Explanation of the electrochemical method for approximating nanopore diameter. Additional XPS spectra. See DOI: 10.1039/C5NR02939B

Low work function, stable compound clusters and generation process

DOEpatents

Dinh, Long N.; Balooch, Mehdi; Schildbach, Marcus A.; Hamza, Alex V.; McLean, II, William

2000-01-01

Low work function, stable compound clusters are generated by co-evaporation of a solid semiconductor (i.e., Si) and alkali metal (i.e., Cs) elements in an oxygen environment. The compound clusters are easily patterned during deposition on substrate surfaces using a conventional photo-resist technique. The cluster size distribution is narrow, with a peak range of angstroms to nanometers depending on the oxygen pressure and the Si source temperature. Tests have shown that compound clusters when deposited on a carbon substrate contain the desired low work function property and are stable up to 600.degree. C. Using the patterned cluster containing plate as a cathode baseplate and a faceplate covered with phosphor as an anode, one can apply a positive bias to the faceplate to easily extract electrons and obtain illumination.

Reactive polymer coatings: A robust platform towards sophisticated surface engineering for biotechnology

NASA Astrophysics Data System (ADS)

Chen, Hsien-Yeh

Functionalized poly(p-xylylenes) or so-called reactive polymers can be synthesized via chemical vapor deposition (CVD) polymerization. The resulting ultra-thin coatings are pinhole-free and can be conformally deposited to a wide range of substrates and materials. More importantly, the equipped functional groups can served as anchoring sites for tailoring the surface properties, making these reactive coatings a robust platform that can deal with sophisticated challenges faced in biointerfaces. In this work presented herein, surface coatings presenting various functional groups were prepared by CVD process. Such surfaces include aldehyde-functionalized coating to precisely immobilize saccharide molecules onto well-defined areas and alkyne-functionalized coating to click azide-modified molecules via Huisgen 1,3-dipolar cycloaddition reaction. Moreover, CVD copolymerization has been conducted to prepare multifunctional coatings and their specific functions were demonstrated by the immobilization of biotin and NHS-ester molecules. By using a photodefinable coating, polyethylene oxides were immobilized onto a wide range of substrates through photo-immobilization. Spatially controlled protein resistant properties were characterized by selective adsorption of fibrinogen and bovine serum albumin as model systems. Alternatively, surface initiator coatings were used for polymer graftings of polyethylene glycol) methyl ether methacrylate, and the resultant protein- and cell- resistant properties were characterized by adsorption of kinesin motor proteins, fibrinogen, and murine fibroblasts (NIH3T3). Accessibility of reactive coatings within confined microgeometries was systematically studied, and the preparation of homogeneous polymer thin films within the inner surface of microchannels was demonstrated. Moreover, these advanced coatings were applied to develop a dry adhesion process for microfluidic devices. This process provides (i) excellent bonding strength, (ii) extended storage time prior to bonding, and (iii) well-defined surface functionalities for subsequent surface modifications. Finally, we have also prepared surface microstructures and surface patterns using reactive coatings via photopatterning, projection lithography, supramolecular nanostamping (SuNS), and vapor-assisted micropatterning in replica structures (VAMPIR). These patterning techniques can be complimentarily used and provide access to precisely confined microenvironments on flat and curved geometries. Reactive coatings provide a technology platform that creates active, long-term control and may lead to improved mimicry of biological systems for effective bio-functional modifications.

The Synthesis, Structures, and Chemical Properties of Macrocyclic Ligands Covalently Bonded into Layered Arrays

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

Clearfield, Abraham

2014-11-01

In this part of the proposal we have concentrated on the surface functionalization of α-zirconium phosphate of composition Zr(O3POH)2•H2O. It is a layered compound that can be prepared as particles as small as 30 nm to single crystals in the range of cm. This compound is an ion exchanger with a capacity of 6.64 meq per gram. It finds use as a catalyst, proton conductor, sensors, biosensors, in kidney dialysis and drug delivery. By functionalizing the surface additional uses are contemplated as will be described. The layers consist of the metal, with 4+ charge, that is positioned slightly above andmore » below the mean layer plane and bridged by three of the four phosphate oxygens. The remaining POH groups point into the interlayer space creating double rows of POH groups but single arrays on the surface layers. The surface groups are reactive and we were able to bond silanes, isocyanates, epoxides, acrylates ` and phosphates to the surface POH groups. The layers are easily exfoliated or filled with ions by ion exchange or molecules by intercalation reactions. Highlights of our work include, in addition to direct functionalization of the surfaces, replacement of the protons on the surface with ions of different charge. This allows us to bond phosphates, biophosphates, phosphonic acids and alcohols to the surface. By variation of the ion charge of the ions that replace the surface protons, different surface structures are obtained. We have already shown that polymer fillers, catalysts and Janus particles may be prepared. The combination of surface functionalization with the ability to insert molecules and ions between the layers allow for a rich development of numerous useful other applications as well as nano-surface chemistry.« less

Effect of Ion Sputtering on Interface Chemistry and Electrical Properties of an Gaas (100) Schottky Contacts

NASA Technical Reports Server (NTRS)

Wang, Y. X.; Holloway, P. H.

1984-01-01

Auger and electron photoelectron spectroscopy were used to measure the extent of As depletion during 1 keV to 5 keV argon sputtering of GaAs surfaces. This depletion was correlated with a general decrease in the barrier height of the rectifying Au contact deposited in situ. However, nondestructive angle resolved XPS measurements showed As was depleted at the outer surface more by 1 keV than 3 keV argon. These effects are explained based on a combined work effective work function model and creation of a donor like surface damage layer. The donor layer was correlated with As depletion by sputtering. Deep level trap formation and annealing of sputtering effects were studied.

Ammonia modification of activated carbon to enhance carbon dioxide adsorption: Effect of pre-oxidation

NASA Astrophysics Data System (ADS)

Shafeeyan, Mohammad Saleh; Daud, Wan Mohd Ashri Wan; Houshmand, Amirhossein; Arami-Niya, Arash

2011-02-01

A commercial granular activated carbon (GAC) was subjected to thermal treatment with ammonia for obtaining an efficient carbon dioxide (CO2) adsorbent. In general, CO2 adsorption capacity of activated carbon can be increased by introduction of basic nitrogen functionalities onto the carbon surface. In this work, the effect of oxygen surface groups before introduction of basic nitrogen functionalities to the carbon surface on CO2 adsorption capacity was investigated. For this purpose two different approaches of ammonia treatment without preliminary oxidation and amination of oxidized samples were studied. Modified carbons were characterized by elemental analysis and Fourier Transform Infrared spectroscopy (FT-IR) to study the impact of changes in surface chemistry and formation of specific surface groups on adsorption properties. The texture of the samples was characterized by conducting N2 adsorption/desorption at -196 °C. CO2 capture performance of the samples was investigated using a thermogravimetric analysis (TGA). It was found that in both modification techniques, the presence of nitrogen functionalities on carbon surface generally increased the CO2 adsorption capacity. The results indicated that oxidation followed by high temperature ammonia treatment (800 °C) considerably enhanced the CO2 uptake at higher temperatures.

Surface functional groups in capacitive deionization with porous carbon electrodes

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Electrical characterization of fluorinated benzothiadiazole based conjugated copolymer - a promising material for high-performance solar cells

NASA Astrophysics Data System (ADS)

Toušek, J.; Toušková, J.; Remeš, Z.; Chomutová, R.; Čermák, J.; Helgesen, M.; Carlé, J. E.; Krebs, F. C.

2015-12-01

Measurements of electrical conductivity, electron work function, carrier mobility of holes and the diffusion length of excitons were performed on samples of conjugated polymers relevant to polymer solar cells. A state of the art fluorinated benzothiadiazole based conjugated copolymer (PBDTTHD - DTBTff) was studied and benchmarked against the reference polymer poly-3-hexylthiophene (P3HT). We employed, respectively, four electrode conductivity measurements, Kelvin probe work function measurements, carrier mobility using charge extraction by linearly increasing voltage (CELIV) measurements and diffusion length determinaton using surface photovoltage measurements.

Surface Charge Transfer Doping via Transition Metal Oxides for Efficient p-Type Doping of II-VI Nanostructures.

PubMed

Xia, Feifei; Shao, Zhibin; He, Yuanyuan; Wang, Rongbin; Wu, Xiaofeng; Jiang, Tianhao; Duhm, Steffen; Zhao, Jianwei; Lee, Shuit-Tong; Jie, Jiansheng

2016-11-22

Wide band gap II-VI nanostructures are important building blocks for new-generation electronic and optoelectronic devices. However, the difficulty of realizing p-type conductivity in these materials via conventional doping methods has severely handicapped the fabrication of p-n homojunctions and complementary circuits, which are the fundamental components for high-performance devices. Herein, by using first-principles density functional theory calculations, we demonstrated a simple yet efficient way to achieve controlled p-type doping on II-VI nanostructures via surface charge transfer doping (SCTD) using high work function transition metal oxides such as MoO 3 , WO 3 , CrO 3 , and V 2 O 5 as dopants. Our calculations revealed that these oxides were capable of drawing electrons from II-VI nanostructures, leading to accumulation of positive charges (holes injection) in the II-VI nanostructures. As a result, Fermi levels of the II-VI nanostructures were shifted toward the valence band regions after surface modifications, along with the large enhancement of work functions. In situ ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy characterizations verified the significant interfacial charge transfer between II-VI nanostructures and surface dopants. Both theoretical calculations and electrical transfer measurements on the II-VI nanostructure-based field-effect transistors clearly showed the p-type conductivity of the nanostructures after surface modifications. Strikingly, II-VI nanowires could undergo semiconductor-to-metal transition by further increasing the SCTD level. SCTD offers the possibility to create a variety of electronic and optoelectronic devices from the II-VI nanostructures via realization of complementary doping.

Nitrile versus isonitrile adsorption at interstellar grain surfaces. II. Carbonaceous aromatic surfaces

NASA Astrophysics Data System (ADS)

Bertin, M.; Doronin, M.; Michaut, X.; Philippe, L.; Markovits, A.; Fillion, J.-H.; Pauzat, F.; Ellinger, Y.; Guillemin, J.-C.

2017-12-01

Context. Almost 20% of the 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Of these 37 molecules, 30 are nitrile R-CN compounds, the remaining 7 belonging to the isonitrile R-NC family. How these species behave in their interactions with the grain surfaces is still an open question. Aims: In a previous work, we have investigated whether the difference between nitrile and isonitrile functional groups may induce differences in the adsorption energies of the related isomers at the surfaces of interstellar grains of various nature and morphologies. This study is a follow up of this work, where we focus on the adsorption on carbonaceous aromatic surfaces. Methods: The question is addressed by means of a concerted experimental and theoretical approach of the adsorption energies of CH3CN and CH3NC on the surface of graphite (with and without surface defects). The experimental determination of the molecule and surface interaction energies is carried out using temperature-programmed desorption in an ultra-high vacuum between 70 and 160 K. Theoretically, the question is addressed using first-principle periodic density functional theory to represent the organised solid support. Results: The adsorption energy of each compound is found to be very sensitive to the structural defects of the aromatic carbonaceous surface: these defects, expected to be present in a large numbers and great diversity on a realistic surface, significantly increase the average adsorption energies to more than 50% as compared to adsorption on perfect graphene planes. The most stable isomer (CH3CN) interacts more efficiently with the carbonaceous solid support than the higher energy isomer (CH3NC), however.

Hotspots for allosteric regulation on protein surfaces

PubMed Central

Reynolds, Kimberly A.; McLaughlin, Richard N.; Ranganathan, Rama

2012-01-01

Recent work indicates a general architecture for proteins in which sparse networks of physically contiguous and co-evolving amino acids underlie basic aspects of structure and function. These networks, termed sectors, are spatially organized such that active sites are linked to many surface sites distributed throughout the structure. Using the metabolic enzyme dihydrofolate reductase as a model system, we show that (1) the sector is strongly correlated to a network of residues undergoing millisecond conformational fluctuations associated with enzyme catalysis and (2) sector-connected surface sites are statistically preferred locations for the emergence of allosteric control in vivo. Thus, sectors represent an evolutionarily conserved “wiring” mechanism that can enable perturbations at specific surface positions to rapidly initiate conformational control over protein function. These findings suggest that sectors enable the evolution of intermolecular communication and regulation. PMID:22196731

An exploratory data analysis of electroencephalograms using the functional boxplots approach

PubMed Central

Ngo, Duy; Sun, Ying; Genton, Marc G.; Wu, Jennifer; Srinivasan, Ramesh; Cramer, Steven C.; Ombao, Hernando

2015-01-01

Many model-based methods have been developed over the last several decades for analysis of electroencephalograms (EEGs) in order to understand electrical neural data. In this work, we propose to use the functional boxplot (FBP) to analyze log periodograms of EEG time series data in the spectral domain. The functional bloxplot approach produces a median curve—which is not equivalent to connecting medians obtained from frequency-specific boxplots. In addition, this approach identifies a functional median, summarizes variability, and detects potential outliers. By extending FBPs analysis from one-dimensional curves to surfaces, surface boxplots are also used to explore the variation of the spectral power for the alpha (8–12 Hz) and beta (16–32 Hz) frequency bands across the brain cortical surface. By using rank-based nonparametric tests, we also investigate the stationarity of EEG traces across an exam acquired during resting-state by comparing the spectrum during the early vs. late phases of a single resting-state EEG exam. PMID:26347598

Nanofinishing of freeform/sculptured surfaces: state-of-the-art

NASA Astrophysics Data System (ADS)

Nagdeve, Leeladhar; Jain, V. K.; Ramkumar, J.

2018-06-01

Freeform surfaces are being used in a multiplicity of applications in different kinds of industries related to Bio-medical (Bio-implants), micro channels in micro fluidics, automotives, turbine blades, impellers of artificial heart pumps, automobiles etc. Different parts in these industries need nano-level surface finish as their functional inevitability. It is very difficult and challenging to achieve high level of surface finish, especially on the components having freeform (or sculptured) surfaces, complex shapes, and 3-D features. Surface finish is a significant factor, which affects life and functionality of a product. Many traditional and advanced finishing processes have been developed for finishing of freeform/sculptured surfaces but still it has not been possible to achieve uniform nano level surface finish specially in case of freeform surfaces. To overcome the limitations of the existing nanofinishing processes, researchers are developing new processes for uniform nanofinishing of freeform surfaces. In this article, an attempt has been made to review different nanofinishing processes employed for freeform surfaces useful in different types of applications. In addition, experimental work, theoretical analysis and existing challenges of the finishing processes have been identified to fill the research gap.

Adsorption of pentacene on (100) vicinal surfaces: role of coordination, surface chemistry and vdWs effects

NASA Astrophysics Data System (ADS)

Matos, Jeronimo; Kara, Abdelkader

2015-03-01

In contrast to low miller index surfaces, vicinal surfaces are characterized by steps and step edges that not only present an interesting atomic landscape for the adsorption organic molecules, but also a unique electronic structure resulting in part from the low coordinated atoms at the step edges. The adsorption of pentacene on the stepped (511), (711), (911) surfaces (respectively 3, 4 and 5-atom wide terraces) of Cu and Ag (coinage transition metals); Pt (reactive transition metal); and Ni (reactive, magnetic transition metal) are studied using density functional theory, in order to investigate the support effects arising from differing surface chemistry. We compare the adsorption energy, adsorption geometry and electronic structure predicted by the PBE functional with those obtained from one of the optimized vdW-DF methods: optB88-vdW. Work supported by the U.S. Department of Energy Basic Energy Science under Contract No. DE-FG02-11ER16243.

Surface energy effect on nonlinear buckling and postbuckling behavior of functionally graded piezoelectric cylindrical nanoshells under lateral pressure

NASA Astrophysics Data System (ADS)

Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Zhao, Jing

2018-04-01

In this paper, the surface energy effect on the nonlinear buckling and postbuckling behavior of functionally graded piezoelectric (FGP) cylindrical nanoshells subjected to lateral pressure is studied based on the electro-elastic surface/interface theory together with von-Kármán-Donnell-type kinematics of nonlinearity. The total strain energy of the FGP nanoshell, including surface energy, is derived by considering the constitutive formulations of surface phase. The principle of minimum potential energy is utilized to establish the nonlinear governing differential equations, and the singular perturbation technique is employed to obtain the asymptotic solutions. Then, two sets of comparison are conducted to validate the present work, and some numerical examples are given to study the effects of surface parameters, power law index and aspect ratio on the buckling and postbuckling behavior of FGP nanoshells. The results show that the critical buckling load and postbuckling path of FGP nanoshell are significantly size-dependent.

Process For Patterning Dispenser-Cathode Surfaces

NASA Technical Reports Server (NTRS)

Garner, Charles E.; Deininger, William D.

1989-01-01

Several microfabrication techniques combined into process cutting slots 100 micrometer long and 1 to 5 micrometer wide into tungsten dispenser cathodes for traveling-wave tubes. Patterned photoresist serves as mask for etching underlying aluminum. Chemically-assisted ion-beam etching with chlorine removes exposed parts of aluminum layer. Etching with fluorine or chlorine trifluoride removes tungsten not masked by aluminum layer. Slots enable more-uniform low-work function coating dispensed to electron-emitting surface. Emission of electrons therefore becomes more uniform over cathode surface.

TiO2 brookite nanostructured thin layer on magneto-optical surface plasmon resonance transductor for gas sensing applications

NASA Astrophysics Data System (ADS)

Manera, M. G.; Colombelli, A.; Rella, R.; Caricato, A.; Cozzoli, P. D.; Martino, M.; Vasanelli, L.

2012-09-01

The sensing performance comparisons presented in this work were carried out by exploiting a suitable magneto-plasmonic sensor in both the traditional surface plasmon resonance configuration and the innovative magneto-optic surface plasmon resonance one. The particular multilayer transducer was functionalized with TiO2 Brookite nanorods layers deposited by matrix assisted pulsed laser evaporation, and its sensing capabilities were monitored in a controlled atmosphere towards different concentrations of volatile organic compounds mixed in dry air.

Cylindrical stationary striations in surface wave produced plasma columns of argon

NASA Astrophysics Data System (ADS)

Kumar, Rajneesh; Kulkarni, Sanjay V.; Bora, Dhiraj

2007-12-01

Striations are a good example of manifestation of a glow discharge. In the present investigation, stationary striations in the surface wave produced plasma column are formed. Physical parameters (length, number, etc.) of such striations can be controlled by operating parameters. With the help of bifurcation theory, experimental results are explained by considering two-step ionization in the surface wave discharge mechanism in argon gas. It is also observed that the bifurcation parameter is a function of input power, working pressure, and tube radius.

Decorating surfaces with bidirectional texture functions.

PubMed

Zhou, Kun; Du, Peng; Wang, Lifeng; Matsushita, Yasuyuki; Shi, Jiaoying; Guo, Baining; Shum, Heung-Yeung

2005-01-01

We present a system for decorating arbitrary surfaces with bidirectional texture functions (BTF). Our system generates BTFs in two steps. First, we automatically synthesize a BTF over the target surface from a given BTF sample. Then, we let the user interactively paint BTF patches onto the surface such that the painted patches seamlessly integrate with the background patterns. Our system is based on a patch-based texture synthesis approach known as quilting. We present a graphcut algorithm for BTF synthesis on surfaces and the algorithm works well for a wide variety of BTF samples, including those which present problems for existing algorithms. We also describe a graphcut texture painting algorithm for creating new surface imperfections (e.g., dirt, cracks, scratches) from existing imperfections found in input BTF samples. Using these algorithms, we can decorate surfaces with real-world textures that have spatially-variant reflectance, fine-scale geometry details, and surfaces imperfections. A particularly attractive feature of BTF painting is that it allows us to capture imperfections of real materials and paint them onto geometry models. We demonstrate the effectiveness of our system with examples.

Interaction of bovine serum albumin protein with self assembled monolayer of mercaptoundecanoic acid

NASA Astrophysics Data System (ADS)

Poonia, Monika; Agarwal, Hitesh; Manjuladevi, V.; Gupta, R. K.

2016-05-01

Detection of proteins and other biomolecules in liquid phase is the essence for the design of a biosensor. The sensitivity of a sensor can be enhanced by the appropriate functionalization of the sensing area so as to establish the molecular specific interaction. In the present work, we have studied the interaction of bovine serum albumin (BSA) protein with a chemically functionalized surface using a quartz crystal microbalance (QCM). The gold-coated quartz crystals (AT-cut/5 MHz) were functionalized by forming self-assembled monolayer (SAM) of 11-Mercaptoundecanoic acid (MUA). The adsorption characteristics of BSA onto SAM of MUA on quartz crystal are reported. BSA showed the highest affinity for SAM of MUA as compared to pure gold surface. The SAM of MUA provides carboxylated surface which enhances not only the adsorption of the BSA protein but also a very stable BSA-MUA complex in the liquid phase.

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

NASA Astrophysics Data System (ADS)

Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2014-02-01

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction.

Long-term stability assessment of AlGaN/GaN field effect transistors modified with peptides: Device characteristics vs. surface properties

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

Rohrbaugh, Nathaniel; Bryan, Isaac; Bryan, Zachary

AlGaN/GaN Field Effect Transistors (FETs) are promising biosensing devices. Functionalization of these devices is explored in this study using an in situ approach with phosphoric acid etchant and a phosphonic acid derivative. Devices are terminated on peptides and soaked in water for up to 168 hrs to examine FETs for both device responses and surface chemistry changes. Measurements demonstrated threshold voltage shifting after the functionalization and soaking processes, but demonstrated stable FET behavior throughout. X-ray photoelectron spectroscopy and atomic force microscopy confirmed peptides attachment to device surfaces before and after water soaking. Results of this work point to the stabilitymore » of peptide coated functionalized AlGaN/GaN devices in solution and support further research of these devices as disposable, long term, in situ biosensors.« less

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

Liu Yong; Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996; Liu Fengxiao

Cemented carbides with a functionally graded structure have significantly improved mechanical properties and lifetimes in cutting, drilling and molding. In this work, WC-6 wt.% Co cemented carbides with three-layer graded structure (surface layer rich in WC, mid layer rich in Co and the inner part of the average composition) were prepared by carburizing pre-sintered {eta}-phase-containing cemented carbides. The three-point bending fatigue tests based on the total-life approach were conducted on both WC-6wt%Co functionally graded cemented carbides (FGCC) and conventional WC-6wt%Co cemented carbides. The functionally graded cemented carbide shows a slightly higher fatigue limit ({approx}100 MPa) than the conventional ones undermore » the present testing conditions. However, the fatigue crack nucleation behavior of FGCC is different from that of the conventional ones. The crack nucleates preferentially along the Co-gradient and perpendicular to the tension surface in FGCC, while parallel to the tension surface in conventional cemented carbides.« less

Straightforward and precise approach to replicate complex hierarchical structures from plant surfaces onto soft matter polymer

PubMed Central

Speck, Thomas; Bohn, Holger F.

2018-01-01

The surfaces of plant leaves are rarely smooth and often possess a species-specific micro- and/or nano-structuring. These structures usually influence the surface functionality of the leaves such as wettability, optical properties, friction and adhesion in insect–plant interactions. This work presents a simple, convenient, inexpensive and precise two-step micro-replication technique to transfer surface microstructures of plant leaves onto highly transparent soft polymer material. Leaves of three different plants with variable size (0.5–100 µm), shape and complexity (hierarchical levels) of their surface microstructures were selected as model bio-templates. A thermoset epoxy resin was used at ambient conditions to produce negative moulds directly from fresh plant leaves. An alkaline chemical treatment was established to remove the entirety of the leaf material from the cured negative epoxy mould when necessary, i.e. for highly complex hierarchical structures. Obtained moulds were filled up afterwards with low viscosity silicone elastomer (PDMS) to obtain positive surface replicas. Comparative scanning electron microscopy investigations (original plant leaves and replicated polymeric surfaces) reveal the high precision and versatility of this replication technique. This technique has promising future application for the development of bioinspired functional surfaces. Additionally, the fabricated polymer replicas provide a model to systematically investigate the structural key points of surface functionalities. PMID:29765666

Lunar Architecture Team - Phase 2 Habitat Volume Estimation: "Caution When Using Analogs"

NASA Technical Reports Server (NTRS)

Rudisill, Marianne; Howard, Robert; Griffin, Brand; Green, Jennifer; Toups, Larry; Kennedy, Kriss

2008-01-01

The lunar surface habitat will serve as the astronauts' home on the moon, providing a pressurized facility for all crew living functions and serving as the primary location for a number of crew work functions. Adequate volume is required for each of these functions in addition to that devoted to housing the habitat systems and crew consumables. The time constraints of the LAT-2 schedule precluded the Habitation Team from conducting a complete "bottoms-up" design of a lunar surface habitation system from which to derive true volumetric requirements. The objective of this analysis was to quickly derive an estimated total pressurized volume and pressurized net habitable volume per crewmember for a lunar surface habitat, using a principled, methodical approach in the absence of a detailed design. Five "heuristic methods" were used: historical spacecraft volumes, human/spacecraft integration standards and design guidance, Earth-based analogs, parametric "sizing" tools, and conceptual point designs. Estimates for total pressurized volume, total habitable volume, and volume per crewmember were derived using these methods. All method were found to provide some basis for volume estimates, but values were highly variable across a wide range, with no obvious convergence of values. Best current assumptions for required crew volume were provided as a range. Results of these analyses and future work are discussed.

A nanodiamond-fluorescein conjugate for cell studies

NASA Astrophysics Data System (ADS)

Pedroso-Santana, Seidy; Fleitas-Salazar, Noralvis; Sarabia-Sainz, Andrei; Silva-Campa, Erika; Burgara-Estrella, Alexel; Angulo-Molina, Aracely; Melendrez, Rodrigo; Pedroza-Montero, Martin; Riera, Raul

2018-03-01

The use of nanodiamonds in studies with living systems generally involves the modification of their surfaces with functional groups. Fluorescent molecules can be attached to these groups, so that one can know the exact position of the particles in each moment of the interaction with the cells. Here we modify the surface of detonation nanodiamonds and nitrogen-vacancy center nanodiamonds using carboxylation and hydroxylation procedures. Subsequent reactions with silicates and cysteine, before addition of fluorescein allow to obtain fluorescent nano-conjugates. We used confocal microscopy to observe the position of nanodiamonds interacting with HeLa cells. At 3 h post-incubation the green fluorescence is localized in extracellular rounded like-vesicles assemblies while at 24 h the conjugates can be observed inside the cells. The measurement of the fluorescence emitted by both conjugates allowed to find an enhanced emission of fluorescein isothiocyanate (FITC) when the nitrogen-vacancy center is present. We propose the existence of a fluorescence enhancement by electron transference process. The procedure described in this work allows the functionalization of nanodiamonds with FITC and other molecules using functional surface groups and small size mediators. Also, as was proved in our work, the nanodiamond-fluorescein conjugates can be used to track nanoparticles position within the cell. Localization studies are particularly important for drug delivery applications of nanodiamonds.

Control of the recombination time in photoconductive detectors

NASA Astrophysics Data System (ADS)

Pacheco, M. T. T.; Ghizoni, C. C.; Scolari, S. L.

1980-07-01

The current generated at a photoconductive cell depends upon the density of states of the electromagnetic field in the semiconductor film. This density of states is a function of the film geometry and dielectric properties. In this work we demonstrate that, for highly scattering substrate surfaces, which implies in a low density of states, the signal to noise ratio is better than that for smooth surfaces.

General and Direct Method for Preparing Oligonucleotide-Functionalized Metal–Organic Framework Nanoparticles

PubMed Central

2017-01-01

Metal–organic frameworks (MOFs) are a class of modular, crystalline, and porous materials that hold promise for storage and transport of chemical cargoes. Though MOFs have been studied in bulk forms, ways of deliberately manipulating the external surface functionality of MOF nanoparticles are less developed. A generalizable approach to modify their surfaces would allow one to impart chemical functionality onto the particle surface that is independent of the bulk MOF structure. Moreover, the use of a chemically programmable ligand, such as DNA, would allow for the manipulation of interparticle interactions. Herein, we report a coordination chemistry-based strategy for the surface functionalization of the external metal nodes of MOF nanoparticles with terminal phosphate-modified oligonucleotides. The external surfaces of nine distinct archetypical MOF particles containing four different metal species (Zr, Cr, Fe, and Al) were successfully functionalized with oligonucleotides, illustrating the generality of this strategy. By taking advantage of the programmable and specific interactions of DNA, 11 distinct MOF particle–inorganic particle core–satellite clusters were synthesized. In these hybrid nanoclusters, the relative stoichiometry, size, shape, and composition of the building blocks can all be independently controlled. This work provides access to a new set of nucleic acid–nanoparticle conjugates, which may be useful as programmable material building blocks and as probes for measuring and manipulating intracellular processes. PMID:28718644

Photoluminescence in Spray Pyrolysis Deposited β-In2S3 Thin Films

NASA Astrophysics Data System (ADS)

Jayakrishnan, R.

2018-04-01

Spray pyrolysis deposited In2S3 thin films exhibit two prominent photoluminescent emissions. One of the emissions is green in color and centered at around ˜ 540 nm and the other is centered at around ˜ 690 nm and is red in color. The intensity of the green emission decreases when the films are subjected to annealing in air or vacuum. The intensity of red emission increases when films are air annealed and decreases when vacuum annealed. Vacuum annealing leads to an increase in work function whereas air annealing leads to a decrease in work function for this thin film system relative to the as deposited films indicating changes in space charge regions. Surface photovoltage analysis using a Kelvin probe leads to the conclusion that inversion of band bending occurs as a result of annealing. Correlating surface contact potential measurements using a Kelvin probe, x-ray photoelectron spectroscopy and photoluminescence, we conclude that the surface passivation plays a critical role in controlling the photoluminescence from the spray pyrolysis deposited for In2S3 thin films.

Assembly, Structure, and Functionality of Metal-Organic Networks and Organic Semiconductor Layers at Surfaces

NASA Astrophysics Data System (ADS)

Tempas, Christopher D.

Self-assembled nanostructures at surfaces show promise for the development of next generation technologies including organic electronic devices and heterogeneous catalysis. In many cases, the functionality of these nanostructures is not well understood. This thesis presents strategies for the structural design of new on-surface metal-organic networks and probes their chemical reactivity. It is shown that creating uniform metal sites greatly increases selectivity when compared to ligand-free metal islands. When O2 reacts with single-site vanadium centers, in redox-active self-assembled coordination networks on the Au(100) surface, it forms one product. When O2 reacts with vanadium metal islands on the same surface, multiple products are formed. Other metal-organic networks described in this thesis include a mixed valence network containing Pt0 and PtII and a network where two Fe centers reside in close proximity. This structure is stable to temperatures >450 °C. These new on-surface assemblies may offer the ability to perform reactions of increasing complexity as future heterogeneous catalysts. The functionalization of organic semiconductor molecules is also shown. When a few molecular layers are grown on the surface, it is seen that the addition of functional groups changes both the film's structure and charge transport properties. This is due to changes in both first layer packing structure and the pi-electron distribution in the functionalized molecules compared to the original molecule. The systems described in this thesis were studied using high-resolution scanning tunneling microscopy, non-contact atomic force microscopy, and X-ray photoelectron spectroscopy. Overall, this work provides strategies for the creation of new, well-defined on-surface nanostructures and adds additional chemical insight into their properties.

Functionalization of alkyne-terminated thermally hydrocarbonized porous silicon nanoparticles with targeting peptides and antifouling polymers: effect on the human plasma protein adsorption.

PubMed

Wang, Chang-Fang; Mäkilä, Ermei M; Bonduelle, Colin; Rytkönen, Jussi; Raula, Janne; Almeida, Sérgio; Närvänen, Ale; Salonen, Jarno J; Lecommandoux, Sebastien; Hirvonen, Jouni T; Santos, Hélder A

2015-01-28

Porous silicon (PSi) nanomaterials combine a high drug loading capacity and tunable surface chemistry with various surface modifications to meet the requirements for biomedical applications. In this work, alkyne-terminated thermally hydrocarbonized porous silicon (THCPSi) nanoparticles were fabricated and postmodified using five bioactive molecules (targeting peptides and antifouling polymers) via a single-step click chemistry to modulate the bioactivity of the THCPSi nanoparticles, such as enhancing the cellular uptake and reducing the plasma protein association. The size of the nanoparticles after modification was increased from 176 to 180-220 nm. Dextran 40 kDa modified THCPSi nanoparticles showed the highest stability in aqueous buffer. Both peptide- and polymer-functionalized THCPSi nanoparticles showed an extensive cellular uptake which was dependent on the functionalized moieties presented on the surface of the nanoparticles. The plasma protein adsorption study showed that the surface modification with different peptides or polymers induced different protein association profiles. Dextran 40 kDa functionalized THCPSi nanoparticles presented the least protein association. Overall, these results demonstrate that the "click" conjugation of the biomolecules onto the alkyne-terminated THCPSi nanoparticles is a versatile and simple approach to modulate the surface chemistry, which has high potential for biomedical applications.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

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

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

High sensitive virus and bacteria detection using plasma-surface-functionalized and antibody-integrated carbon nanomaterials

NASA Astrophysics Data System (ADS)

Nagatsu, Masaaki

2015-09-01

In this study we will present our recent results on the virus and bacteria detection system using the surface-functionalized carbon-encapsulated magnetic nanoparticles (NPs) fabricated by dc arc discharge, and carbon nanotube(CNT) dot-array prepared with a combined thermal and plasma CVD system. Surface functionalization of their surfaces has been carried out by plasma chemical modification using a low-pressure RF plasma for carbon-encapsulated magnetic NPs, and an ultrafine atmospheric pressure plasma jet(APPJ) for CNT dot-array substrate. After immobilization of the relevant biomolecules onto the surface of nano-structured materials, we have carried out the experiments on virus or bacteria detection using these surface-functionalized nano-structured materials. From the preliminary experiments with carbon-encapsulated magnetic NPs, we confirmed that influenza A (H1N1) virus concentration of 17.3-fold was achieved by using anti-influenza A virus hemagglutinin (HA) antibody. We have also confirmed a rapid and sensitive detection of Salmonella using the proposed method. The feasibility of CNT dot-array as a microarray biosensor has been studied by maskless functionalization of amino (-NH2) and carboxyl (-COOH) groups onto CNTs by using a ultrafine APPJ with a micro-capillary. The experimental results of chemical derivatization with the fluorescent dye showed that the CNT dot-array was not only functionalized with amino group and carboxyl group, but was also functionalized without any interference between functional groups. The success of maskless functionalization in the line pattern provides a feasibility of a multi-functionalization CNT dot-array device for future application of a microarray biosensor. This work has been supported in part by Grant-in-Aid for Scientific Research (Nos. 21110010 and 25246029) from the JSPS and the International Research Collaboration and Scientific Publication Grant (DIPA-23.04.1.673453/2015) from DGHE Indonesia.

Defects and Small Polarons on Oxide Surfaces

NASA Astrophysics Data System (ADS)

Janotti, Anderson

The presence and behavior of defects on the surface of oxides are central in many research areas, including catalysis, photochemistry, solar cells, and surface science in general. Experimental characterization of individual defects and their activities are challenging and often requires special preparations of the surface. First-principles calculations based on density functional theory are a powerful tool to study surfaces and defects, often providing information on properties that are difficult to access experimentally. Here we discuss the behavior of defects on oxide surfaces from the perspective on first-principles calculations. We use the oxygen vacancy on TiO2 surface as example, a system that has been extensively reported in the literature. Using DFT with a hybrid function, we discuss surface states induced by the defect and localization of the excess charge in the form of small polarons. We then discuss the effects of hydrogen and compare the behavior of these defects on the surface with that in the bulk. We also compare our recent results with previous theoretical studies and experiments. Finally, we generalize the findings on TiO2 to the surfaces of other oxides. This work was supported by the NSF.

Effect of molecular desorption on the electronic properties of self-assembled polarizable molecular monolayers.

PubMed

Wang, Gunuk; Jeong, Hyunhak; Ku, Jamin; Na, Seok-In; Kang, Hungu; Ito, Eisuke; Jang, Yun Hee; Noh, Jaegeun; Lee, Takhee

2014-04-01

We investigated the interfacial electronic properties of self-assembled monolayers (SAM)-modified Au metal surface at elevated temperatures. We observed that the work functions of the Au metal surfaces modified with SAMs changed differently under elevated-temperature conditions based on the type of SAMs categorized by three different features based on chemical anchoring group, molecular backbone structure, and the direction of the dipole moment. The temperature-dependent work function of the SAM-modified Au metal could be explained in terms of the molecular binding energy and the thermal stability of the SAMs, which were investigated with thermal desorption spectroscopic measurements and were explained with molecular modeling. Our study will aid in understanding the electronic properties at the interface between SAMs and metals in organic electronic devices if an annealing treatment is applied. Copyright © 2013 Elsevier Inc. All rights reserved.

Dendritic growth shapes in kinetic Monte Carlo models

NASA Astrophysics Data System (ADS)

Krumwiede, Tim R.; Schulze, Tim P.

2017-02-01

For the most part, the study of dendritic crystal growth has focused on continuum models featuring surface energies that yield six pointed dendrites. In such models, the growth shape is a function of the surface energy anisotropy, and recent work has shown that considering a broader class of anisotropies yields a correspondingly richer set of growth morphologies. Motivated by this work, we generalize nanoscale models of dendritic growth based on kinetic Monte Carlo simulation. In particular, we examine the effects of extending the truncation radius for atomic interactions in a bond-counting model. This is done by calculating the model’s corresponding surface energy and equilibrium shape, as well as by running KMC simulations to obtain nanodendritic growth shapes. Additionally, we compare the effects of extending the interaction radius in bond-counting models to that of extending the number of terms retained in the cubic harmonic expansion of surface energy anisotropy in the context of continuum models.

Lubricant-impregnated surfaces for drag reduction in viscous laminar flow

NASA Astrophysics Data System (ADS)

Solomon, Brian; Khalil, Karim; Varanasi, Kripa; MIT Team

2013-11-01

For the first time, we explore the potential of lubricant impregnated surfaces (LIS) in reducing drag. LIS, inspired by the surface of the Nepenthes pitcher plant, have been introduced as a novel way of functionalizing a surface. LIS are characterized by extremely low contact angle hysteresis and have been show to effectively repel various liquids including water, oils, ketchup and blood. Motivated by the slippery nature of such surfaces, we explore the potential of LIS to reduce drag in internal flows. We observe a reduction in drag for LIS surfaces in a viscous laminar drag flow and model the impact of relevant system parameters (lubricant viscosity, working fluid viscosity, solid fraction, depth of texture, etc.).

Bone-like apatite coating on functionalized poly(etheretherketone) surface via tailored silanization layers technique.

PubMed

Zheng, Yanyan; Xiong, Chengdong; Zhang, Shenglan; Li, Xiaoyu; Zhang, Lifang

2015-10-01

Poly(etheretherketone) (PEEK) is a rigid semi-crystalline polymer with outstanding mechanical properties, bone-like stiffness and suitable biocompatibility that has attracted much interest as a biomaterial for orthopedic and dental implants. However, the bio-inert surface of PEEK limits its biomedical applications when direct osteointegration between the implants and the host tissue is desired. In this work, -PO4H2, -COOH and -OH groups were introduced on the PEEK surface by further chemical treatments of the vinyl-terminated silanization layers formed on the hydroxylation-pretreated PEEK surface. Both the surface-functionalized and pristine specimens were characterized by X-ray photoelectron spectroscopy (XPS), attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy and water contact angle measurements. When placed in 1.5 strength simulated body fluid (SBF) solution, apatite was observed to form uniformly on the functionalized PEEK surface and firmly attach to the substrate. The characterized results demonstrated that the coating was constituted by poorly crystallized bone-like apatite and the effect of surface functional groups on coating formation was also discussed in detail. In addition, in vitro biocompatibility of PEEK, in terms of pre-osteoblast cell (MC3T3-E1) attachment, spreading and proliferation, was remarkably enhanced by the bone-like apatite coating. Thus, this study provides a method to enhance the bioactivity of PEEK and expand its applications in orthopedic and dental implants. Copyright © 2015 Elsevier B.V. All rights reserved.

Functionalization of silicon nanowires by conductive and non-conductive polymers

NASA Astrophysics Data System (ADS)

Belhousse, S.; Tighilt, F.-Z.; Sam, S.; Lasmi, K.; Hamdani, K.; Tahanout, L.; Megherbi, F.; Gabouze, N.

2017-11-01

The work reports on the development of hybrid devices based on silicon nanowires (SiNW) with polymers and the difference obtained when using conductive and non-conductive polymers. SiNW have attracted much attention due to their importance in understanding the fundamental properties at low dimensionality as well as their potential application in nanoscale devices as in field effect transistors, chemical or biological sensors, battery electrodes and photovoltaics. SiNW arrays were formed using metal assisted chemical etching method. This process is simple, fast and allows obtaining a wide range of silicon nanostructures. Hydrogen-passivated SiNW surfaces show relatively poor stability. Surface modification with organic species confers the desired stability and enhances the surface properties. For this reason, this work proposes a covalent grafting of organic material onto SiNW surface. We have chosen a non-conductive polymer polyvinylpyrrolidone (PVP) and conductive polymers polythiophene (PTh) and polypyrrole (PPy), in order to evaluate the electric effect of the polymers on the obtained materials. The hybrid structures were elaborated by the polymerization of the corresponding conjugated monomers by electrochemical route; this electropolymerization offers several advantages such as simplicity and rapidity. SiNW functionalization by conductive polymers has shown to have a huge effect on the electrical mobility. Hybrid surface morphologies were characterized by scanning electron microscopy (SEM), infrared spectroscopy (FTIR-ATR) and contact angle measurements.

Chemistry of fast electrons

PubMed Central

Maximoff, Sergey N.; Head-Gordon, Martin P.

2009-01-01

A chemicurrent is a flux of fast (kinetic energy ≳ 0.5−1.3 eV) metal electrons caused by moderately exothermic (1−3 eV) chemical reactions over high work function (4−6 eV) metal surfaces. In this report, the relation between chemicurrent and surface chemistry is elucidated with a combination of top-down phenomenology and bottom-up atomic-scale modeling. Examination of catalytic CO oxidation, an example which exhibits a chemicurrent, reveals 3 constituents of this relation: The localization of some conduction electrons to the surface via a reduction reaction, 0.5 O2 + δe− → Oδ− (Red); the delocalization of some surface electrons into a conduction band in an oxidation reaction, Oδ− + CO → CO2δ− → CO2 + δe− (Ox); and relaxation without charge transfer (Rel). Juxtaposition of Red, Ox, and Rel produces a daunting variety of metal electronic excitations, but only those that originate from CO2 reactive desorption are long-range and fast enough to dominate the chemicurrent. The chemicurrent yield depends on the universality class of the desorption process and the distribution of the desorption thresholds. This analysis implies a power-law relation with exponent 2.66 between the chemicurrent and the heat of adsorption, which is consistent with experimental findings for a range of systems. This picture also applies to other oxidation-reduction reactions over high work function metal surfaces. PMID:19561296

Covalent Functionalization of NiTi Surfaces with Bioactive Peptide Amphiphile Nanofibers

PubMed Central

Sargeant, Timothy D.; Rao, Mukti S.; Koh, Chung-Yan

2009-01-01

Surface modification enables the creation of bioactive implants using traditional material substrates without altering the mechanical properties of the bulk material. For applications such as bone plates and stents, it is desirable to modify the surface of metal alloy substrates to facilitate cellular attachment, proliferation, and possibly differentiation. In this work we present a general strategy for altering the surface chemistry of nickel-titanium shape memory alloy (NiTi) in order to covalently attach self-assembled peptide amphiphile (PA) nanofibers with bioactive functions. Bioactivity in the systems studied here includes biological adhesion and proliferation of osteoblast and endothelial cell types. The optimized surface treatment creates a uniform TiO2 layer with low levels of Ni on the NiTi surface, which is subsequently covered with an aminopropylsilane coating using a novel, lower temperature vapor deposition method. This method produces an aminated surface suitable for covalent attachment of PA molecules containing terminal carboxylic acid groups. The functionalized NiTi surfaces have been characterized by X-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectroscopy (ToF-SIMS), and atomic force microscopy (AFM). These techniques offer evidence that the treated metal surfaces consist primarily of TiO2 with very little Ni, and also confirm the presence of the aminopropylsilane overlayer. Self-assembled PA nanofibers presenting the biological peptide adhesion sequence Arg-Gly-Asp-Ser are capable of covalently anchoring to the treated substrate, as demonstrated by spectrofluorimetry and AFM. Cell culture and scanning electron microscopy (SEM) demonstrate cellular adhesion, spreading, and proliferation on these functionalized metal surfaces. Furthermore, these experiments demonstrate that covalent attachment is crucial for creating robust PA nanofiber coatings, leading to confluent cell monolayers. PMID:18083225

Detonation nanodiamonds biofunctionalization and immobilization to titanium alloy surfaces as first steps towards medical application.

PubMed

Gonçalves, Juliana P L; Shaikh, Afnan Q; Reitzig, Manuela; Kovalenko, Daria A; Michael, Jan; Beutner, René; Cuniberti, Gianaurelio; Scharnweber, Dieter; Opitz, Jörg

2014-01-01

Due to their outstanding properties nanodiamonds are a promising nanoscale material in various applications such as microelectronics, polishing, optical monitoring, medicine and biotechnology. Beyond the typical diamond characteristics like extreme hardness or high thermal conductivity, they have additional benefits as intrinsic fluorescence due to lattice defects without photobleaching, obtained during the high pressure high temperature process. Further the carbon surface and its various functional groups in consequence of the synthesis, facilitate additional chemical and biological modification. In this work we present our recent results on chemical modification of the nanodiamond surface with phosphate groups and their electrochemically assisted immobilization on titanium-based materials to increase adhesion at biomaterial surfaces. The starting material is detonation nanodiamond, which exhibits a heterogeneous surface due to the functional groups resulting from the nitrogen-rich explosives and the subsequent purification steps after detonation synthesis. Nanodiamond surfaces are chemically homogenized before proceeding with further functionalization. Suspensions of resulting surface-modified nanodiamonds are applied to the titanium alloy surfaces and the nanodiamonds subsequently fixed by electrochemical immobilization. Titanium and its alloys have been widely used in bone and dental implants for being a metal that is biocompatible with body tissues and able to bind with adjacent bone during healing. In order to improve titanium material properties towards biomedical applications the authors aim to increase adhesion to bone material by incorporating nanodiamonds into the implant surface, namely the anodically grown titanium dioxide layer. Differently functionalized nanodiamonds are characterized by infrared spectroscopy and the modified titanium alloys surfaces by scanning and transmission electron microscopy. The process described shows an adsorption and immobilization of modified nanodiamonds on titanium; where aminosilanized nanodiamonds coupled with O-phosphorylethanolamine show a homogeneous interaction with the titanium substrate.

Microchemical Pen: An Open Microreactor for Region-Selective Surface Modification.

PubMed

Mao, Sifeng; Sato, Chiho; Suzuki, Yuma; Yang, Jianmin; Zeng, Hulie; Nakajima, Hizuru; Yang, Ming; Lin, Jin-Ming; Uchiyama, Katsumi

2016-10-18

Various micro surface-modification approaches including photolithography, dip-pen lithography and ink-jet systems have been developed and used to extend the functionalities of solid surfaces. While those approaches work in the "open space", push-pull systems which work in solutions have recently drawn considerable attention. However, the confining flows performed by push-pull systems have realized only the dispense process, while microscale, region-selective chemical reactions have remained unattainable. This study reports a microchemical pen that enables region-selective chemical reactions for the micro surface modification/patterning. The chemical pen is based on the principle of microfluidic laminar flows and the resulting mixing of reagents by the mutual diffusion. The tiny diffusion layer performs as the working region. This report represents the first demonstration of an open microreactor in which two different reagents react on a real solid sample. The multifunctional characteristics of the microchemical pen are confirmed by different types of reactions in many research areas, including inorganic chemistry, polymer science, electrochemistry and biological sample treatment. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

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

Mehmood, Faisal; General Dynamics Information Technology, Inc., Dayton, Ohio 45433; Pachter, Ruth, E-mail: ruth.pachter@us.af.mil

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green'smore » (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.« less

Superhydrophobic and Slippery Lubricant-Infused Flexible Transparent Nanocellulose Films by Photoinduced Thiol-Ene Functionalization.

PubMed

Guo, Jiaqi; Fang, Wenwen; Welle, Alexander; Feng, Wenqian; Filpponen, Ilari; Rojas, Orlando J; Levkin, Pavel A

2016-12-14

Films comprising nanofibrillated cellulose (NFC) are suitable substrates for flexible devices in analytical, sensor, diagnostic, and display technologies. However, some major challenges in such developments include their high moisture sensitivity and the complexity of current methods available for functionalization and patterning. In this work, we present a facile process for tailoring the surface wettability and functionality of NFC films by a fast and versatile approach. First, the NFC films were coated with a layer of reactive nanoporous silicone nanofilament by polycondensation of trichlorovinylsilane (TCVS). The TCVS afforded reactive vinyl groups, thereby enabling simple UV-induced functionalization of NFC films with various thiol-containing molecules via the photo "click" thiol-ene reaction. Modification with perfluoroalkyl thiols resulted in robust superhydrophobic surfaces, which could then be further transformed into transparent slippery lubricant-infused NFC films that displayed repellency against both aqueous and organic liquids with surface tensions as low as 18 mN·m -1 . Finally, transparent and flexible NFC films incorporated hydrophilic micropatterns by modification with OH, NH 2 , or COOH surface groups, enabling space-resolved superhydrophobic-hydrophilic domains. Flexibility, transparency, patternability, and perfect superhydrophobicity of the produced nanocellulose substrates warrants their application in biosensing, display protection, and biomedical and diagnostics devices.

Functionalization of polymer surfaces by medium frequency non-thermal plasma

NASA Astrophysics Data System (ADS)

Felix, T.; Trigueiro, J. S.; Bundaleski, N.; Teodoro, O. M. N. D.; Sério, S.; Debacher, N. A.

2018-01-01

This work addresses the surface modification of different polymers by argon dielectric barrier discharge, using bromoform vapours. Atomic Force Microscopy and Scanning Electron Microscopy showed that plasma etching occurs in stages and may be related to the reach of the species generated and obviously the gap between the electrodes. In addition, the stages of flatten surface or homogeneity may be the result of the transient crosslinking promoted by the intense UV radiation generated by the non- thermal plasma. X-ray Photoelectron Spectroscopy analysis showed that bromine was inserted on the polymer surface as Csbnd Br bonds and as adsorbed HBr. The obtained results demonstrate that the highest degree of bromofunctionalization was achieved on polypropylene surface, which contains about 8,5% of Br. After its derivatization in ammonia, Br disappeared and about 6% of nitrogen in the form of amine group was incorporated at the surface. This result can be considered as a clear fingerprint of the Br substitution by the amine group, thus illustrating the efficiency of the proposed method for functionalization of polymer surfaces.

Effect of interstitial impurities on the field dependent microwave surface resistance of niobium

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

Martinello, M.; Grassellino, A.; Checchin, M.

Previous work has demonstrated that the radio frequency surface resistance of niobium resonators is dramatically reduced when nitrogen impurities are dissolved as interstitial in the material. The origin of this effect is attributed to the lowering of the Mattis and Bardeen surface resistance contribution with increasing accelerating field. Meanwhile, an enhancement of the sensitivity to trapped magnetic field is typically observed for such cavities. In this paper we conduct the first systematic study on these different components contributing to the total surface resistance as a function of different levels of dissolved nitrogen, in comparison with standard surface treatments for niobiummore » resonators. Adding these results together we are able to show for the first time which is the optimum surface treatment that maximizes the Q-factor of superconducting niobium resonators as a function of expected trapped magnetic field in the cavity walls. Lastly, these results also provide new insights on the physics behind the change in the field dependence of the Mattis and Bardeen surface resistance, and of the trapped magnetic vortex induced losses in superconducting niobium resonators.« less

Effect of interstitial impurities on the field dependent microwave surface resistance of niobium

DOE PAGES

Martinello, M.; Grassellino, A.; Checchin, M.; ...

2016-08-09

Previous work has demonstrated that the radio frequency surface resistance of niobium resonators is dramatically reduced when nitrogen impurities are dissolved as interstitial in the material. The origin of this effect is attributed to the lowering of the Mattis and Bardeen surface resistance contribution with increasing accelerating field. Meanwhile, an enhancement of the sensitivity to trapped magnetic field is typically observed for such cavities. In this paper we conduct the first systematic study on these different components contributing to the total surface resistance as a function of different levels of dissolved nitrogen, in comparison with standard surface treatments for niobiummore » resonators. Adding these results together we are able to show for the first time which is the optimum surface treatment that maximizes the Q-factor of superconducting niobium resonators as a function of expected trapped magnetic field in the cavity walls. Lastly, these results also provide new insights on the physics behind the change in the field dependence of the Mattis and Bardeen surface resistance, and of the trapped magnetic vortex induced losses in superconducting niobium resonators.« less

Aryl Diazonium Chemistry for the Surface Functionalization of Glassy Biosensors.

PubMed

Zheng, Wei; van den Hurk, Remko; Cao, Yong; Du, Rongbing; Sun, Xuejun; Wang, Yiyu; McDermott, Mark T; Evoy, Stephane

2016-03-14

Nanostring resonator and fiber-optics-based biosensors are of interest as they offer high sensitivity, real-time measurements and the ability to integrate with electronics. However, these devices are somewhat impaired by issues related to surface modification. Both nanostring resonators and photonic sensors employ glassy materials, which are incompatible with electrochemistry. A surface chemistry approach providing strong and stable adhesion to glassy surfaces is thus required. In this work, a diazonium salt induced aryl film grafting process is employed to modify a novel SiCN glassy material. Sandwich rabbit IgG binding assays are performed on the diazonium treated SiCN surfaces. Fluorescently labelled anti-rabbit IgG and anti-rabbit IgG conjugated gold nanoparticles were used as markers to demonstrate the absorption of anti-rabbit IgG and therefore verify the successful grafting of the aryl film. The results of the experiments support the effectiveness of diazonium chemistry for the surface functionalization of SiCN surfaces. This method is applicable to other types of glassy materials and potentially can be expanded to various nanomechanical and optical biosensors.

Aryl Diazonium Chemistry for the Surface Functionalization of Glassy Biosensors

PubMed Central

Zheng, Wei; van den Hurk, Remko; Cao, Yong; Du, Rongbing; Sun, Xuejun; Wang, Yiyu; McDermott, Mark T.; Evoy, Stephane

2016-01-01

Nanostring resonator and fiber-optics-based biosensors are of interest as they offer high sensitivity, real-time measurements and the ability to integrate with electronics. However, these devices are somewhat impaired by issues related to surface modification. Both nanostring resonators and photonic sensors employ glassy materials, which are incompatible with electrochemistry. A surface chemistry approach providing strong and stable adhesion to glassy surfaces is thus required. In this work, a diazonium salt induced aryl film grafting process is employed to modify a novel SiCN glassy material. Sandwich rabbit IgG binding assays are performed on the diazonium treated SiCN surfaces. Fluorescently labelled anti-rabbit IgG and anti-rabbit IgG conjugated gold nanoparticles were used as markers to demonstrate the absorption of anti-rabbit IgG and therefore verify the successful grafting of the aryl film. The results of the experiments support the effectiveness of diazonium chemistry for the surface functionalization of SiCN surfaces. This method is applicable to other types of glassy materials and potentially can be expanded to various nanomechanical and optical biosensors. PMID:26985910

Highly selective covalent organic functionalization of epitaxial graphene

NASA Astrophysics Data System (ADS)

Bueno, Rebeca A.; Martínez, José I.; Luccas, Roberto F.; Del Árbol, Nerea Ruiz; Munuera, Carmen; Palacio, Irene; Palomares, Francisco J.; Lauwaet, Koen; Thakur, Sangeeta; Baranowski, Jacek M.; Strupinski, Wlodek; López, María F.; Mompean, Federico; García-Hernández, Mar; Martín-Gago, José A.

2017-05-01

Graphene functionalization with organics is expected to be an important step for the development of graphene-based materials with tailored electronic properties. However, its high chemical inertness makes difficult a controlled and selective covalent functionalization, and most of the works performed up to the date report electrostatic molecular adsorption or unruly functionalization. We show hereafter a mechanism for promoting highly specific covalent bonding of any amino-terminated molecule and a description of the operating processes. We show, by different experimental techniques and theoretical methods, that the excess of charge at carbon dangling-bonds formed on single-atomic vacancies at the graphene surface induces enhanced reactivity towards a selective oxidation of the amino group and subsequent integration of the nitrogen within the graphene network. Remarkably, functionalized surfaces retain the electronic properties of pristine graphene. This study opens the door for development of graphene-based interfaces, as nano-bio-hybrid composites, fabrication of dielectrics, plasmonics or spintronics.

Profiling and functional classification of esterases in olive (Olea europaea) pollen during germination.

PubMed

Rejón, Juan D; Zienkiewicz, Agnieszka; Rodríguez-García, María Isabel; Castro, Antonio J

2012-10-01

A pollen grain contains a number of esterases, many of which are released upon contact with the stigma surface. However, the identity and function of most of these esterases remain unknown. In this work, esterases from olive pollen during its germination were identifided and functionally characterized. The esterolytic capacity of olive (Olea europaea) pollen was examined using in vitro and in-gel enzymatic assays with different enzyme substrates. The functional analysis of pollen esterases was achieved by inhibition assays by using specific inhibitors. The cellular localization of esterase activities was performed using histochemical methods. Olive pollen showed high levels of non-specific esterase activity, which remained steady after hydration and germination. Up to 20 esterolytic bands were identified on polyacrylamide gels. All the inhibitors decreased pollen germinability, but only diisopropyl fluorophosphate (DIFP) hampered pollen tube growth. Non-specific esterase activity is localized on the surface of oil bodies (OBs) and small vesicles, in the pollen intine and in the callose layer of the pollen tube wall. Acetylcholinesterase (AChE) activity was mostly observed in the apertures, exine and pollen coat, and attached to the pollen tube wall surface and to small cytoplasmic vesicles. In this work, for the first time a systematic functional characterization of esterase enzymes in pollen from a plant species with wet stigma has been carried out. Olive pollen esterases belong to four different functional groups: carboxylesterases, acetylesterases, AChEs and lipases. The cellular localization of esterase activity indicates that the intine is a putative storage site for esterolytic enzymes in olive pollen. Based on inhibition assays and cellular localization of enzymatic activities, it can be concluded that these enzymes are likely to be involved in pollen germination, and pollen tube growth and penetration of the stigma.

Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

PubMed

Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

2015-09-15

Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.

The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

NASA Astrophysics Data System (ADS)

Ma, Xia-Xia; Li, Ze-Sheng

2018-01-01

Oxygen molecule has a negative effect on perovskite solar cells, which has been investigated experimentally. However, detailed theoretical research is still rare. This study presents a microscopic view to reveal the interaction mechanism between O2 and perovskite based on the first-principles calculation. The results show that O2 is adsorbed on the (100) surface of MAPbI3 perovskite mainly by Van der Waals force. O2 adsorption makes the MAPbI3 surface generate a small number of positive charges, which leads to the increase of the work function of the MAPbI3 surface. This is in agreement with the experimental measurement. And increased work function of MAPbI3 surface is not beneficial to electron transfer from perovskite to electronic extraction layer (such as TiO2). Comparison of the density of states (DOS) of the clean (100) surface and the adsorbed system shows that an in-gap state belonging to O2 appears, which can explain the phenomenon observed from experiments that electron transfers from the surface of perovskite to O2 to form superoxide. The theoretical power conversion efficiency of the system with and without O2 adsorption is evaluated, and it turns out that the power conversion efficiency of the system with O2 adsorption is slightly lower than that of the system without O2 adsorption. This result indicates that avoiding the introduction of O2 molecules between perovskite and electronic extraction layer is beneficial to the perovskite solar cell.

Synthesis, characterization and computational chemical study of novel pyrazole derivatives as anticorrosion and antiscalant agents

NASA Astrophysics Data System (ADS)

El-Taib Heakal, F.; Attia, S. K.; Rizk, S. A.; Abou Essa, M. A.; Elkholy, A. E.

2017-11-01

Metals corrosion and scales deposition are two serious problems of heavy burden in most industries. Both problems can be mitigated by adding special chemicals capable of being adsorbed on metallic surfaces as well as on scale growing crystal surfaces. Efficient materials should be rich in functional groups containing heteroatoms and/or π bonds for supporting their adsorbability on surfaces. In the present work, four novel pyrazole derivatives were synthesized and characterized for their structures using elemental analysis and spectroscopic tools. The tested compounds were fabricated by treating 2,3-diaryloxirane-2,3-dicarbonitriles with different nitrogen nucleophiles. The density functional theory (DFT) was then applied to explore the structural and electronic characteristics of these materials. Molecular dynamics simulation was also run to scrutinize the ability of the prepared compounds to act as corrosion inhibitors and antiscalant agents by adsorbing on Fe and CaSO4 surfaces.

Application of argon atmospheric cold plasma for indium tin oxide (ITO) based diodes

NASA Astrophysics Data System (ADS)

Akbari Nia, S.; Jalili, Y. Seyed; Salar Elahi, A.

2017-09-01

Transparent Conductive Oxide (TCO) layers due to transparency, high conductivity and hole injection capability have attracted a lot of attention. One of these layers is Indium Tin Oxide (ITO). ITO due to low resistance, transparency in the visible spectrum and its proper work function is widely used in the manufacture of organic light emitting diodes and solar cells. One way for improving the ITO surface is plasma treatment. In this paper, changes in surface morphology, by applying argon atmospheric pressure cold plasma, was studied through Atomic Force Microscopic (AFM) image analysis and Fourier Transform Infrared Spectroscopy (FTIR) analysis. FTIR analysis showed functional groups were not added or removed, but chemical bond angle and bonds strength on the surface were changed and also AFM images showed that surface roughness was increased. These factors lead to the production of diodes with enhanced Ohmic contact and injection mechanism which are more appropriate in industrial applications.

Design document for the Surface Currents Data Base (SCDB) Management System (SCDBMS), version 1.0

NASA Technical Reports Server (NTRS)

Krisnnamagaru, Ramesh; Cesario, Cheryl; Foster, M. S.; Das, Vishnumohan

1994-01-01

The Surface Currents Database Management System (SCDBMS) provides access to the Surface Currents Data Base (SCDB) which is maintained by the Naval Oceanographic Office (NAVOCEANO). The SCDBMS incorporates database technology in providing seamless access to surface current data. The SCDBMS is an interactive software application with a graphical user interface (GUI) that supports user control of SCDBMS functional capabilities. The purpose of this document is to define and describe the structural framework and logistical design of the software components/units which are integrated into the major computer software configuration item (CSCI) identified as the SCDBMS, Version 1.0. The preliminary design is based on functional specifications and requirements identified in the governing Statement of Work prepared by the Naval Oceanographic Office (NAVOCEANO) and distributed as a request for proposal by the National Aeronautics and Space Administration (NASA).

Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights From Density-Functional Theory and Molecular Dynamics

NASA Astrophysics Data System (ADS)

Liu, Shih-Hsien

Density-functional theory (DFT) and molecular dynamics (MD) were used to resolve the origins of shape-selective syntheses of {111}-faceted Au nanostructures mediated by polyvinylpyrrolidone (PVP) as well as {100}-faceted Cu nanostructures mediated by hex- adecylamine(HDA) seen in experiment. For the work in PVP on Au surfaces, the hexagonal reconstruction of Au(100) was considered. DFT results indicate that the Au(111) surface covered by the PVP segment, 2-pyrrolidone (2P), has a lower surface energy than the 2P- covered (5 x 1) Au(100)-hex surface, and that PVP may exhibit a binding affinity for Au(111) comparable to or greater than (5 x 1) Au(100)-hex. With MD, it is shown that the PVP-covered Au(111) surface has a lower surface energy than the PVP-covered (5 x 1) Au(100)-hex surface, and that the atactic PVP isosamer chains have a binding affinity for Au(111) comparable to (5 x 1) Au(100)-hex. Also, the (5 x 1) Au(100)-hex surface may have a higher flux of Au atoms than the Au(111) surface. Therefore, the Au(111) surface would be thermodynamically and kinetically favored in PVP-mediated syntheses, leading to {111}-faceted Au nanostructures. For the work in HDA on Cu surfaces, DFT results show that the HDA-covered Cu(100) surface has a slightly higher surface energy than the HDA- covered Cu(111) surface. However, HDA has a significant binding preference on Cu(100) over Cu(111). Therefore, the Cu(100) surface would be kinetically favored in HDA-mediated syn- theses, leading to {100}-faceted Cu nanostructures. Further, a metal-organic many-body (MOMB) force field for HDA-Cu interactions was developed based on the DFT work, and the force field was used to resolve the HDA binding patterns on Cu(100) at molecular level. With MD, it is found that decylamine (DA) may be used as an effective capping agent in the synthesis of {100}-faceted Cu nanostructures since DA as well as HDA are organized on Cu surfaces and have the same binding preference on Cu(100) over Cu(111). It is also found that the HDA structures on Cu surfaces remain intact in aqueous solution due to hydrophobicity of alkyl tails and long alkyl chains in the HDA molecules, which could prevent Cu oxidation during the synthesis.

PDMS-co-PVMS Copolymer Synthesis for Microfluidic Devices

NASA Astrophysics Data System (ADS)

Baiamonte, Arissa; Nguyen, Devin; Lwoya, Baraka; Kelly, Giovanni; Albert, Julie N. L.

Poly (dimethylsiloxane) (PDMS) is the predominant material used for the fabrication of microfluidic devices because it is an easily synthesized, biocompatible, and flexible material that forms a good seal with other surfaces. However, PDMS is chemically inert and therefore difficult to functionalize for targeted applications, it can swell in the presence of organic solvents, and it can contaminate microfluidic solutions with unreacted oligomers. Therefore, my research goal is to synthesize random copolymers of PDMS and poly (vinylmethylsiloxane) (PVMS) that retain the benefits of PDMS and can be functionalized easily via thiol-ene click reactions. In the first stage of this work, dichlorodimethylsilane and vinylmethyldichlorosilane were each reacted with water to produce n-membered dimethylsiloxane rings and n-membered vinylmethylsiloxane rings, respectively. In the next step, polymers are synthesized by reacting these rings with potassium hydroxide and heat to form PDMS, PVMS, and PDMS-co-PVMS copolymers. Several reaction conditions have been tested to determine the kinetics and to relate molecular weight of the polymer or copolymer to reaction time. The polymer is then cross-liked through hydroxyl end groups with vinylmethoxysiloxane homopolymer (PVMES) cross-linker, tin catalyst, and heat. Once the polymer is cross-linked, the surface can be modified via thiol-ene click reaction to provide a diversity of surface functionality for microfluidic device applications. In the present work, we functionalize with a fluorinated thiol to impart solvent resistance. Newcomb Tulane College Georges Lurcy Grant, National Academies Gulf Research Program Early Career Research Fellowship, Tulane CIF.

Adjustment of surface chemical and physical properties with functionalized polymers to control cell adhesion

NASA Astrophysics Data System (ADS)

Zhou, Zhaoli

Cell-surface interaction is crucial in many cellular functions such as movement, growth, differentiation, proliferation and survival. In the present work, we have developed several strategies to design and prepare synthetic polymeric materials with selected cues to control cell attachment. To promote neuronal cell adhesion on the surfaces, biocompatible, non-adhesive PEG-based materials were modified with neurotransmitter acetylcholine functionalities to produce hydrogels with a range of porous structures, swollen states, and mechanical strengths. Mice hippocampal cells cultured on the hydrogels showed differences in number, length of processes and exhibited different survival rates, thereby highlighting the importance of chemical composition and structure in biomaterials. Similar strategies were used to prepare polymer brushes to assess how topographical cues influence neuronal cell behaviors. The brushes were prepared using the "grown from" method through surface-initiated atom transfer radical polymerization (SI-ATRP) reactions and further patterned via UV photolithography. Protein absorption tests and hippocampal neuronal cell culture of the brush patterns showed that both protein and neuronal cells can adhere to the patterns and therefore can be guided by the patterns at certain length scales. We also prepared functional polymers to discourage attachment of undesirable cells on the surfaces. For example, we synthesized PEG-perfluorinated alkyl amphiphilic surfactants to modify polystyrene-block-poly(ethylene-ran-butylene)- block-polyisoprene (SEBI or K3) triblock copolymers for marine antifouling/fouling release surface coatings. Initial results showed that the polymer coated surfaces can facilitate removal of Ulva sporelings on the surfaces. In addition, we prepared both bioactive and dual functional biopassive/bioactive antimicrobial coatings based on SEBI polymers. Incubating the polymer coated surfaces with gram-positive bacteria (S. aureus), gram-negative bacteria (E. coli) and marine bacteria (C. marina ) species demonstrated that, unlike biopassive surfaces, the dual functionality polymer coated surfaces can significantly reduce both live and dead cells, without killing the cells in the culture media. The knowledge gained from those studies offers opportunities for further modification and potential applications of those types of polymers in the future.

Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

DOE PAGES

Wang, Yun; Huang, Jingsong; Sumpter, Bobby G.; ...

2014-12-19

Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms,more » which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.« less

Generation of THz Wave with Orbital Angular Momentum by Graphene Patch Reflectarray

DTIC Science & Technology

2015-07-01

potential to significantly increase spectral efficiency and channel capacity for wireless communication [1]. A few techniques have been reported to...plane wave. The graphene-based OAM generation is very promising for future applications in THz wireless communication . ACKNOWLEDGEMENT This work is... Dyadic Green’s functions and guided surface waves for a surface conductivity model of graphene,” Journal of Applied Physics, vol. 103, no. 6, pp

Simultaneous measurements of photoemission and morphology of various Al alloys during mechanical deformation

NASA Astrophysics Data System (ADS)

Cai, M.; Li, W.; Dickinson, J. T.

2006-11-01

We report simultaneous measurements of strain and photoelectron emission from high purity Al (1350), Al-Mg (5052), Al-Mn (3003), Al-Cu (2024), and Al-Mg-Si (6061) alloys under uniaxial tension due to pulsed excimer laser radiation (248nm). The emission of low-energy photoelectrons is sensitive to deformation-induced changes in surface morphology, including the formation of slip lines and slip bands. Alloy composition and surface treatment significantly influence the photoemission during deformation. Surface oxide enhances the signal-to-noise level during photoemission measurement. In the early stage of deformation (strain ⩽0.04), photoemission intensity increases gradually in a nonlinear fashion. While subsequent photoemission increases almost linearly with strain until failure in samples with thin oxide layer (˜31Å), there are two linear segments of photoemission for the samples with oxide of 45Å. The onset of strain localization corresponds to the intersection point of two linear segments, usually at a strain of 0.08-0.20. A constitutive model incorporating microstructure evolution and work hardening during tensile deformation is proposed to qualitatively interpret the growth of the photoemission as a function of strain. Photoemissions from various alloys are interpreted in the light of surface treatment, work function, composition, and microstructural development during deformation.

Selective functionalization of the mesopores of SBA-15

DOE PAGES

Webb, Jonathan D.; Seki, Tomohiro; Goldston, Jennifer F.; ...

2014-10-23

In this study, a method has been developed that permits the highly selective functionalization of the interior and exterior surfaces of the ubiquitous mesoporous material, SBA-15. The key step is reloading the as-synthesized material with structure-directing agent, Pluronic ® P123, prior to selective functionalization of the external surface with a silylating agent. This new approach represents a significant improvement over literature procedures. Results from physisorption analyses as well as solid-state NMR permit a detailed, quantitative assessment of functionalized SBA-15. This work also provides insight into the stability of the silyl layer during extraction procedures – an issue often neglected inmore » other studies but of significant importance as decomposition of this layer could result in the introduction of new silanols and reduce the effectiveness of any selective grafting procedure.« less

Osteoconductive phosphoserine-modified poly(ε-lysine) dendrons: synthesis, titanium oxide surface functionalization and response of osteoblast-like cell lines

PubMed Central

Meikle, S. T.; Bianchi, G.; Olivier, G.; Santin, M.

2013-01-01

The lack of direct bonding between the surface of an implant and the mineralized bony tissue is among the main causes of aseptic loosening in titanium-based implants. Surface etching and ceramic coatings have led to improved osteointegration, but their clinical performance is still limited either by partial bonding or by coating delamination. In this work, a solid-phase synthesis method has been optimized to produce poly(ε-lysine) dendrons, the outermost branching generation of which is functionalized by phosphoserine (PS), a known catalyst of the biomineralization process. The dendrons were deposited onto etched titanium oxide surfaces as a near-to-monolayer film able to induce the formation of a homogeneous calcium phosphate phase in a simulated body fluid over 3 days. The dendron films also stimulated MG63 and SAOS-2 osteoblast-like cells to proliferate at a rate significantly higher than etched titanium, with SAOS-2 also showing a higher degree of differentiation over 14 days. PS-tethered dendron films were not affected by various sterilization methods and UV treatment appeared to improve the cell substrate potential of these films, thus suggesting their potential as a surface functionalization method for bone implants. PMID:23193106

Surface-enhanced Raman spectroscopy competitive binding biosensor development utilizing surface modification of silver nanocubes and a citrulline aptamer

NASA Astrophysics Data System (ADS)

Walton, Brian M.; Jackson, George W.; Deutz, Nicolaas; Cote, Gerard

2017-07-01

A point-of-care (PoC) device with the ability to detect biomarkers at low concentrations in bodily fluids would have an enormous potential for medical diagnostics outside the central laboratory. One method to monitor analytes at low concentrations is by using surface-enhanced Raman spectroscopy (SERS). In this preliminary study toward using SERS for PoC biosensing, the surface of colloidal silver (Ag) nanocubes has been modified to test the feasibility of a competitive binding SERS assay utilizing aptamers against citrulline. Specifically, Ag nanocubes were functionalized with mercaptobenzoic acid, as well as a heterobifunctional polyethylene glycol linker that forms an amide bond with the amino acid citrulline. After the functionalization, the nanocubes were characterized by zeta-potential, transmission electron microscopy images, ultraviolet/visible spectroscopy, and by SERS. The citrulline aptamers were developed and tested using backscattering interferometry. The data show that our surface modification method does work and that the functionalized nanoparticles can be detected using SERS down to a 24.5 picomolar level. Last, we used microscale thermophoresis to show that the aptamers bind to citrulline with at least a 50 times stronger affinity than other amino acids.

Doubly-focused echos from spheres unfold into a hyperbolic umbilic diffraction catastrophe

NASA Astrophysics Data System (ADS)

Dzikowicz, Ben; Marston, Philip L.

2003-04-01

An underwater spherical target resides in an Airy field formed by reflection off a curved surface representing the sea floor or sea surface. In prior work [B. Dzikowicz and P. L. Marston, J. Acoust. Soc Am. 110, 2778 (2001)] direct returns of a tone burst from the surface reflection focused toward the target were shown to have a dependence on the target position described by an Airy function. The return echo can also be focused again by the surface onto the source and receive transducer. This gives the square of an Airy function for the case of a point target. With a finite sized target (as in the experiment) this goes over to a hyperbolic umbilic catastrophe with symmetric arguments. The arguments of the hyperbolic umbilic function are derived from only the relative return times of a transient pulse. Experiment confirms the predicted merging of transient echoes in the time domain, as well as the hyperbolic umbilic diffraction integral amplitudes for a tone burst. This method would allow for the observation of a target at a greater distance in the presence of a focusing surface. [Research supported by ONR.

Screened hybrid density functionals for solid-state chemistry and physics.

PubMed

Janesko, Benjamin G; Henderson, Thomas M; Scuseria, Gustavo E

2009-01-21

Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.

Note: Work function change measurement via improved Anderson method

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

Sabik, A., E-mail: sabik@ifd.uni.wroc.pl; Gołek, F.; Antczak, G.

We propose the modification to the Anderson method of work function change (Δϕ) measurements. In this technique, the kinetic energy of the probing electrons is already low enough for non-destructive investigation of delicate molecular systems. However, in our implementation, all electrodes including filament of the electron gun are polarized positively. As a consequence, electron bombardment of any elements of experimental system is eliminated. Our modification improves cleanliness of the ultra-high vacuum system. As an illustration of the solution capabilities, we present Δϕ of the Ag(100) surface induced by cobalt phthalocyanine layers.

Study on the relevance of some of the description methods for plateau-honed surfaces

NASA Astrophysics Data System (ADS)

Yousfi, M.; Mezghani, S.; Demirci, I.; El Mansori, M.

2014-01-01

Much work has been undertaken in recent years into the determination of a complete parametric description of plateau-honed surfaces with the intention of making a link between the process conditions, the surface topography and the required functional performances. Different advanced techniques (plateau/valleys decomposition using the normalized Abbott-Firestone curve or morphological operators, multiscale decomposition using continuous wavelets transform, etc) were proposed and applied in different studies. This paper re-examines the current state of developments and addresses a discussion on the relevance of the different proposed parameters and characterization methods for plateau-honed surfaces by considering the control loop manufacturing-characterization-function. The relevance of appropriate characterization is demonstrated through two experimental studies. They consider the effect of the most plateau honing process variables (the abrasive grit size and abrasive indentation velocity in finish-honing and the plateau-honing stage duration and pressure) on cylinder liner surface textures and hydrodynamic friction of the ring-pack system.

Measuring spatially varying, multispectral, ultraviolet bidirectional reflectance distribution function with an imaging spectrometer

NASA Astrophysics Data System (ADS)

Li, Hongsong; Lyu, Hang; Liao, Ningfang; Wu, Wenmin

2016-12-01

The bidirectional reflectance distribution function (BRDF) data in the ultraviolet (UV) band are valuable for many applications including cultural heritage, material analysis, surface characterization, and trace detection. We present a BRDF measurement instrument working in the near- and middle-UV spectral range. The instrument includes a collimated UV light source, a rotation stage, a UV imaging spectrometer, and a control computer. The data captured by the proposed instrument describe spatial, spectral, and angular variations of the light scattering from a sample surface. Such a multidimensional dataset of an example sample is captured by the proposed instrument and analyzed by a k-mean clustering algorithm to separate surface regions with same material but different surface roughnesses. The clustering results show that the angular dimension of the dataset can be exploited for surface roughness characterization. The two clustered BRDFs are fitted to a theoretical BRDF model. The fitting results show good agreement between the measurement data and the theoretical model.

Yeast cell surface display: An efficient strategy for improvement of bioethanol fermentation performance.

PubMed

Chen, Xianzhong

2017-03-04

The cell surface serves as a functional interface between the inside and the outside of the cell. Within the past 20 y the ability of yeast (Saccharomyces cerevisiae) to display heterologous proteins on the cell surface has been demonstrated. Furthermore, S. cerevisiae has been both developed and applied in expression of various proteins on the cell surface. Using this novel and useful strategy, proteins and peptides of various kinds can be displayed on the yeast cell surface by fusing the protein of interest with the glycosylphosphatidylinositol (GPI)-anchoring system. Consolidated bioprocessing (CBP) using S. cerevisiae represents a promising technology for bioethanol production. However, further work is needed to improve the fermentation performance. There is some excellent previous research regarding construction of yeast biocatalyst using the surface display system to decrease cost, increase efficiency of ethanol production and directly utilize starch or biomass for fuel production. In this commentary, we reviewed the yeast surface display system and highlighted recent work. Additionally, the strategy for decrease of phytate phosphate content in dried distillers grains with solubles (DDGS) by display of phytase on the yeast cell surface is discussed.

Yeast cell surface display: An efficient strategy for improvement of bioethanol fermentation performance

PubMed Central

Chen, Xianzhong

2017-01-01

ABSTRACT The cell surface serves as a functional interface between the inside and the outside of the cell. Within the past 20 y the ability of yeast (Saccharomyces cerevisiae) to display heterologous proteins on the cell surface has been demonstrated. Furthermore, S. cerevisiae has been both developed and applied in expression of various proteins on the cell surface. Using this novel and useful strategy, proteins and peptides of various kinds can be displayed on the yeast cell surface by fusing the protein of interest with the glycosylphosphatidylinositol (GPI)-anchoring system. Consolidated bioprocessing (CBP) using S. cerevisiae represents a promising technology for bioethanol production. However, further work is needed to improve the fermentation performance. There is some excellent previous research regarding construction of yeast biocatalyst using the surface display system to decrease cost, increase efficiency of ethanol production and directly utilize starch or biomass for fuel production. In this commentary, we reviewed the yeast surface display system and highlighted recent work. Additionally, the strategy for decrease of phytate phosphate content in dried distillers grains with solubles (DDGS) by display of phytase on the yeast cell surface is discussed. PMID:27459271

The development of self-expanding peripheral stent with ion-modified surface layer

NASA Astrophysics Data System (ADS)

Lotkov, Alexander I.; Kashin, Oleg A.; Kudryashov, Andrey N.; Krukovskii, Konstantin V.; Kuznetsov, Vladimir M.; Borisov, Dmitry P.; Kretov, Evgenii I.

2016-11-01

In work researches of chemical composition of surface layers of self-expanding stents of nickel-titanium (NiTi) and their functional and mechanical properties after plasma immersion processing by ions of silicon (Si). It is established that in the treatment in the inner and outer surfaces of stents formed doped silicon layer with a thickness of 80 nm. The formation of the doped layer does not impair the functional properties of the stent. At human body temperature, the stent is fully restore its shape after removing the deforming load. The resulting graph of loading of stents during their compression between parallel plates. The research results allow the conclusion that Si-doped stents are promising for treatment of peripheral vascular disease. However, related studies on laboratory animals are required.

Highly reflective polymeric substrates functionalized utilizing atomic layer deposition

NASA Astrophysics Data System (ADS)

Zuzuarregui, Ana; Coto, Borja; Rodríguez, Jorge; Gregorczyk, Keith E.; Ruiz de Gopegui, Unai; Barriga, Javier; Knez, Mato

2015-08-01

Reflective surfaces are one of the key elements of solar plants to concentrate energy in the receivers of solar thermal electricity plants. Polymeric substrates are being considered as an alternative to the widely used glass mirrors due to their intrinsic and processing advantages, but optimizing both the reflectance and the physical stability of polymeric mirrors still poses technological difficulties. In this work, polymeric surfaces have been functionalized with ceramic thin-films by atomic layer deposition. The characterization and optimization of the parameters involved in the process resulted in surfaces with a reflection index of 97%, turning polymers into a real alternative to glass substrates. The solution we present here can be easily applied in further technological areas where seemingly incompatible combinations of polymeric substrates and ceramic coatings occur.

In situ reduction of antibacterial silver ions to metallic silver nanoparticles on bioactive glasses functionalized with polyphenols

NASA Astrophysics Data System (ADS)

Ferraris, S.; Miola, M.; Cochis, A.; Azzimonti, B.; Rimondini, L.; Prenesti, E.; Vernè, E.

2017-02-01

The realization of surfaces with antibacterial properties due to silver nanoparticles loaded through a green approach is a promising research challenge of the biomaterial field. In this research work, two bioactive glasses have been doubly surface functionalized with polyphenols (gallic acid or natural polyphenols extracted from red grape skins and green tea leaves) and silver nanoparticles deposited by in situ reduction from a silver nitrate aqueous solution. The presence of biomolecules - showing reducing ability to directly obtain in situ metallic silver - and silver nanoparticles was investigated by means of UV-vis spectroscopy, X-Ray Photoelectron Spectroscopy (XPS) and Field Emission Scanning Electron Microscopy (FESEM). The antibacterial activity of the modified surfaces was tested against a multidrug resistant Staphylococcus aureus bacterial strain.

Putting gold nanocages to work for optical imaging, controlled release and cancer theranostics

PubMed Central

Pang, Bo; Yang, Xuan; Xia, Younan

2016-01-01

Gold nanocages are hollow nanostructures with ultrathin, porous walls. They are bio-inert and their surface can be readily modified with functional groups to specifically interact with the biological system of interest. They have remarkable optical properties, including localized surface plasmon resonance peaks tunable to the near-infrared region, strong absorption and scattering, as well as two- and three-photon luminescence. With the establishment of robust protocols for both synthesis and surface functionalization, Au nanocages have been extensively explored for various biomedical applications. In this review, we begin with a brief account of the synthesis and properties of Au nanocages, and then highlight some of the recent developments in applying them to an array of biomedical applications related to optical imaging, controlled release and cancer theranostics. PMID:27348546

Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach.

PubMed

Ma, Ke; Forsman, Jan; Woodward, Clifford E

2015-05-07

We explore the influence of ion pairing in room temperature ionic liquids confined by planar electrode surfaces. Using a coarse-grained model for the aromatic ionic liquid [C4MIM(+)][BF4 (-)], we account for an ion pairing component as an equilibrium associating species within a classical density functional theory. We investigated the resulting structure of the electrical double layer as well as the ensuing surface forces and differential capacitance, as a function of the degree of ion association. We found that the short-range structure adjacent to surfaces was remarkably unaffected by the degree of ion pairing, up to several molecular diameters. This was even the case for 100% of ions being paired. The physical implications of ion pairing only become apparent in equilibrium properties that depend upon the long-range screening of charges, such as the asymptotic behaviour of surface forces and the differential capacitance, especially at low surface potential. The effect of ion pairing on capacitance is consistent with their invocation as a source of the anomalous temperature dependence of the latter. This work shows that ion pairing effects on equilibrium properties are subtle and may be difficult to extract directly from simulations.

Surface functionalization of 3D glass-ceramic porous scaffolds for enhanced mineralization in vitro

NASA Astrophysics Data System (ADS)

Ferraris, Sara; Vitale-Brovarone, Chiara; Bretcanu, Oana; Cassinelli, Clara; Vernè, Enrica

2013-04-01

Bone reconstruction after tissue loosening due to traumatic, pathological or surgical causes is in increasing demand. 3D scaffolds are a widely studied solution for supporting new bone growth. Bioactive glass-ceramic porous materials can offer a three-dimensional structure that is able to chemically bond to bone. The ability to surface modify these devices by grafting biologically active molecules represents a challenge, with the aim of stimulating physiological bone regeneration with both inorganic and organic signals. In this research work glass ceramic scaffolds with very high mechanical properties and moderate bioactivity have been functionalized with the enzyme alkaline phosphatase (ALP). The material surface was activated in order to expose hydroxyl groups. The activated surface was further grafted with ALP both via silanization and also via direct grafting to the surface active hydroxyl groups. Enzymatic activity of grafted samples were measured by means of UV-vis spectroscopy before and after ultrasonic washing in TRIS-HCl buffer solution. In vitro inorganic bioactivity was investigated by soaking the scaffolds after the different steps of functionalization in a simulated body fluid (SBF). SEM observations allowed the monitoring of the scaffold morphology and surface chemical composition after soaking in SBF. The presence of ALP enhanced the in vitro inorganic bioactivity of the tested material.

Size and shape dependence of CO adsorption sites on sapphire supported Fe microcrystals

NASA Technical Reports Server (NTRS)

Papageorgopoulos, C.; Heinemann, K.

1985-01-01

The surface structure and stoichiometry of alumina substrates, as well as the size, growth characteristics, and shape of Fe deposits on sapphire substrates have been investigated by low energy electron diffraction (LEED), Auger electron spectroscopy, electron energy loss spectroscopy, and X-ray photoemission spectroscopy (XPS), as well as work function measurements, in conjunction with transition electron microscopy observations. The substrates used in this work were the following: (1) new, clean Al2O3; (2) same surface amorphized by Ar ion bombardment; (3) same surface regenerated by 650 C annealing; (4) amorphous alumina films on Ta slab; and (5) polycrystal alumina films, obtained by heating amorphous films to 600 C. Substrate cleaning was found to be most effective in producing a reproducible surface upon oxygen RF plasma treatment. The Fe nucleation and growth process was found to depend strongly on the type of substrate surface and deposition conditions. Ar ion bombardment under beam flooding, and subsequent annealing at 650 C was found an effective means to restore the original Al2O3 (1102) surface for renewed Fe deposition.

F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

NASA Astrophysics Data System (ADS)

Rangger, Gerold M.; Hofmann, Oliver T.; Romaner, Lorenz; Heimel, Georg; Bröker, Benjamin; Blum, Ralf-Peter; Johnson, Robert L.; Koch, Norbert; Zojer, Egbert

2009-04-01

Metal work-function modification with the help of organic acceptors is an efficient tool to significantly enhance the performance of modern state-of-the-art organic molecular electronic devices. Here, the prototypical organic acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, F4TCNQ, is characterized on Ag(111), Au(111), and Cu(111) metal surfaces by means of density-functional theory calculations. Particular attention is paid to charge-transfer processes at the metal-organic interface; a subtle balance between charge forward and backward donations in combination with a strong adsorption-induced geometry change are found to be responsible for the observed increase in the system work function. A larger effect is obtained for the metals with larger initial work function. Interestingly, this results in similar charge-injection barriers from the substrate metal into an organic semiconductor deposited on top of the F4TCNQ layer. The impact of the F4TCNQ packing density of the electronic properties of the interface is also addressed. Comparing the calculated energy-level alignments and work-function modifications to experimental data from ultraviolet photoelectron spectroscopy yields good agreement between experiments and simulations.

Effects of Surface Nonuniformities on the Mean Transverse Energy from Photocathodes

NASA Astrophysics Data System (ADS)

Karkare, Siddharth; Bazarov, Ivan

2015-08-01

The performance of photoinjectors is limited by the lowest value of the mean transverse energy of the electrons obtained from photocathodes. The factors that influence the mean transverse energy are poorly understood. In this paper, we develop models to calculate the effect of spatial work-function variations and subnanometer-scale roughness and surface defects on the mean transverse energy. We show that these can limit the lowest value of mean transverse energy achieved and that atomically perfect surfaces will be required to further reduce the mean transverse energy obtained from photocathodes.

Functionalization of nanostructured gold substrates with chiral chromophores for SERS applications: The case of 5-Aza[5]helicene.

PubMed

Zanchi, Chiara; Lucotti, Andrea; Cancogni, Damiano; Fontana, Francesca; Trusso, Sebastiano; Ossi, Paolo M; Tommasini, Matteo

2018-05-31

Nanostructured gold thin films can be fabricated by controlled pulsed laser deposition to get efficient sensors, with uniform morphology and optimized plasmon resonance, to be employed as plasmonic substrates in surface enhanced Raman scattering spectroscopy. By attaching 5-aza[5]helicen-6-yl-6-hexanethiol to such gold nanostructures, used in a previous work for label-free drug sensing with biomedical purposes, we successfully prepared functionalized substrates with remarkable surface enhanced Raman scattering activity. The long-term motivation is to develop probes for drug detection at low concentrations, where sensitivity to specific chiral targets is required. © 2018 Wiley Periodicals, Inc.

Computational design of surfaces, nanostructures and optoelectronic materials

NASA Astrophysics Data System (ADS)

Choudhary, Kamal

Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials. Firstly, polyatomic ion-beams were deposited on polymer surfaces and the resulting chemical modifications of the surface were examined. In particular, S, SC and SH were deposited on amorphous polystyrene (PS), and C2H, CH3, and C3H5 were deposited on amorphous poly (methyl methacrylate) (PMMA) using molecular dynamics simulations with classical reactive empirical many-body (REBO) potentials. The objective of this work was to elucidate the mechanisms by which the polymer surface modification took place. The results of the work could be used in tailoring the incident energy and/or constituents of ion beam for obtaining a particular chemistry inside the polymer surface. Secondly, a new Al-O-N empirical potential was developed within the charge optimized many body (COMB) formalism. This potential was then used to examine the thermodynamic stability of interfaces and mechanical properties of nanostructures composed of aluminum, its oxide and its nitride. The potentials were tested for these materials based on surface energies, defect energies, bulk phase stability, the mechanical properties of the most stable bulk phase, its phonon properties as well as with a genetic algorithm based evolution theory of the materials to ensure that no spurious phases had a lower cohesive energy. Thirdly, lanthanide doped and co-doped Y3Al5O 12 were examined using density functional theory (DFT) with semi-local and local functional. Theoretical results were compared and validated with experimental data and new co-doped materials with high efficiency were predicted. Finally, Transition element doped CH3NH3PbI3 were studied with DFT for validation of the model with experimental data and replacement materials for toxic Pb were predicted.

Influence of Turbulence on the Restraint of Liquid Jets by Surface Tension in Microgravity Investigated

NASA Technical Reports Server (NTRS)

Chato, David J.

2002-01-01

Microgravity poses many challenges to the designer of spacecraft tanks. Chief among these are the lack of phase separation and the need to supply vapor-free liquid or liquidfree vapor to the spacecraft processes that require fluid. One of the principal problems of phase separation is the creation of liquid jets. A jet can be created by liquid filling, settling of the fluid to one end of the tank, or even closing a valve to stop the liquid flow. Anyone who has seen a fountain knows that jets occur in normal gravity also. However, in normal gravity, the gravity controls and restricts the jet flow. In microgravity, with gravity largely absent, surface tension forces must contain jets. To model this phenomenon, a numerical method that tracks the fluid motion and the surface tension forces is required. Jacqmin has developed a phase model that converts the discrete surface tension force into a barrier function that peaks at the free surface and decays rapidly away. Previous attempts at this formulation were criticized for smearing the interface. This can be overcome by sharpening the phase function, double gridding the fluid function, and using a higher order solution for the fluid function. The solution of this equation can be rewritten as two coupled Poisson equations that also include the velocity. After the code was implemented in axisymmetric form and verified by several test cases at the NASA Glenn Research Center, the drop tower runs of Aydelott were modeled. Work last year with a laminar model was found to overpredict Aydelott's results, except at the lowest Reynolds number conditions of 400. This year, a simple turbulence model was implemented by adding a turbulent viscosity based on the mixing-length hypothesis and empirical measurements of previous works. Predictions made after this change was implemented have been much closer to experimentally observed flow patterns and geyser heights. Two model runs is shown. The first, without any turbulence correction, breaks through the free surface and strikes the far end of the tank. In the second, the turbulence spreads the jet momentum over more of the free surface, enabling the surface tension forces to turn the jet back into the bulk liquid. The model geyser height with the second model is 1.1 cm. This is quite close to the 1.5-cm geyser height measured by Aydelott.

Electronic structure of O-doped SiGe calculated by DFT + U method

NASA Astrophysics Data System (ADS)

Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

2016-12-01

To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

Atmospheric Downscaling using Genetic Programming

NASA Astrophysics Data System (ADS)

Zerenner, Tanja; Venema, Victor; Simmer, Clemens

2013-04-01

Coupling models for the different components of the Soil-Vegetation-Atmosphere-System requires up-and downscaling procedures. Subject of our work is the downscaling scheme used to derive high resolution forcing data for land-surface and subsurface models from coarser atmospheric model output. The current downscaling scheme [Schomburg et. al. 2010, 2012] combines a bi-quadratic spline interpolation, deterministic rules and autoregressive noise. For the development of the scheme, training and validation data sets have been created by carrying out high-resolution runs of the atmospheric model. The deterministic rules in this scheme are partly based on known physical relations and partly determined by an automated search for linear relationships between the high resolution fields of the atmospheric model output and high resolution data on surface characteristics. Up to now deterministic rules are available for downscaling surface pressure and partially, depending on the prevailing weather conditions, for near surface temperature and radiation. Aim of our work is to improve those rules and to find deterministic rules for the remaining variables, which require downscaling, e.g. precipitation or near surface specifc humidity. To accomplish that, we broaden the search by allowing for interdependencies between different atmospheric parameters, non-linear relations, non-local and time-lagged relations. To cope with the vast number of possible solutions, we use genetic programming, a method from machine learning, which is based on the principles of natural evolution. We are currently working with GPLAB, a Genetic Programming toolbox for Matlab. At first we have tested the GP system to retrieve the known physical rule for downscaling surface pressure, i.e. the hydrostatic equation, from our training data. We have found this to be a simple task to the GP system. Furthermore we have improved accuracy and efficiency of the GP solution by implementing constant variation and optimization as genetic operators. Next we have worked on an improvement of the downscaling rule for the two-meter-temperature. We have added an if-function with four input arguments to the function set. Since this has shown to increase bloat we have additionally modified our fitness function by including penalty terms for both the size of the solutions and the number intron nodes, i.e program parts that are never evaluated. Starting from the known downscaling rule for the two-meter temperature, which linearly exploits the orography anomalies allowed or disallowed by a certain temperature gradient, our GP system has been able to find an improvement. The rule produced by the GP clearly shows a better performance concerning the reproduced small-scale variability.

Theoretical studies of thermionic conversion of solar energy with graphene as emitter and collector

NASA Astrophysics Data System (ADS)

Olawole, Olukunle C.; De, Dilip Kumar

2018-01-01

Thermionic energy conversion (TEC) using nanomaterials is an emerging field of research. It is known that graphene can withstand temperatures as high as 4600 K in vacuum, and it has been shown that its work function can be engineered from a high value (for monolayer/bilayer) of 4.6 eV to as low as 0.7 eV. Such attractive electronic properties (e.g., good electrical conductivity and high dielectric constant) make engineered graphene a good candidate as an emitter and collector in a thermionic energy converter for harnessing solar energy efficiently. We have used a modified Richardson-Dushman equation and have adopted a model where the collector temperature could be controlled through heat extraction in a calculated amount and a magnet can be attached on the back surface of the collector for future control of the space-charge effect. Our work shows that the efficiency of solar energy conversion also depends on power density falling on the emitter surface, and that a power conversion efficiency of graphene-based solar TEC as high as 55% can be easily achieved (in the absence of the space-charge effect) through proper choice of work functions, collector temperature, and emissivity of emitter surfaces. Such solar energy conversion would reduce our dependence on silicon solar panels and offers great potential for future renewable energy utilization.

Effects of fluorine contamination on spin-on dielectric thickness in semiconductor manufacturing

NASA Astrophysics Data System (ADS)

Kim, Hyoung-ryeun; Hong, Soonsang; Kim, Samyoung; Oh, Changyeol; Hwang, Sung Min

2018-03-01

In the recent semiconductor industry, as the device shrinks, spin-on dielectric (SOD) has been adopted as a widely used material because of its excellent gap-fill, efficient throughput on mass production. SOD film must be uniformly thin, homogeneous and free of particle defects because it has been perfectly perserved after chemical-mechanical polishing (CMP) and etching process. Spin coating is one of the most common techniques for applying SOD thin films to substrates. In spin coating process, the film thickness and uniformity are strong function of the solution viscosity, the final spin speed and the surface properties. Especially, airborne molecular contaminants (AMCs), such as HF, HCl and NH3, are known to change to surface wetting characteristics. In this work, we study the SOD film thickness as a function of fluorine contamination on the wafer surface. To examine the effects of airborne molecular contamination, the wafers are directly exposed to HF fume followed by SOD coating. It appears that the film thickness decreases by higher contact angle on the wafer surface due to fluorine contamination. The thickness of the SOD film decreased with increasing fluorine contamination on the wafer surface. It means that the wafer surface with more hydrophobic property generates less hydrogen bonding with the functional group of Si-NH in polysilazane(PSZ)-SOD film. Therefore, the wetting properties of silicon wafer surfaces can be degraded by inorganic contamination in SOD coating process.

A mechanism of Cu work function reduction in CsBr/Cu photocathodes

DOE PAGES

Halliday, M. T. E.; Hess, W. P.; Shluger, A. L.

2016-02-15

Thin films of CsBr deposited on Cu(100) have been proposed as next-generation photocathode materials for applications in particle accelerators and free-electron lasers. However, the mechanisms underlying an improved photocathode performance remain poorly understood. We present density Functional Theory (DFT) calculations of the work function reduction following the application of CsBr thin film coatings to Cu photocathodes. The effects of structure and van der Waals forces are examined. Calculations suggest that CsBr films can reduce the work function by around 1.5 eV, which would explain the exponential increase in quantum efficiency (QE) of coated vs. uncoated photocathodes. In conclusion, a modelmore » explaining experimentally observed laser activation of photocathode is provided whereby the photo-induced creation of di-vacancies at the surface, and their subsequent diffusion throughout the lattice and segregation at the interface leads to a further increase in QE after a period of laser irradiation.« less

Dynamics of Poly(methyl methacrylate) and Polystyrene Thin Films on Hydrophobic and Hydrophilic Surfaces

NASA Astrophysics Data System (ADS)

Tsige, Mesfin

While an extensive literature dealing with the structure and dynamics of polymers at surfaces and interfaces exist, there has been a paucity of information regarding the length scale of the influence of the surface on polymer mobility and its dependence on polymer-surface interaction. To address this issue, we have investigated using molecular dynamics simulations the dynamics of PMMA and PS films of similar system sizes on two different surfaces as a function of film thickness, polymer molecular weight, and temperature. The dynamics of the polymer chains in the film on two different surfaces will be discussed in the context of a three-layer model. This work was supported by NSF Grant DMR1410290.

Analytical approximation of the InGaZnO thin-film transistors surface potential

NASA Astrophysics Data System (ADS)

Colalongo, Luigi

2016-10-01

Surface-potential-based mathematical models are among the most accurate and physically based compact models of thin-film transistors, and in turn of indium gallium zinc oxide TFTs, available today. However, the need of iterative computations of the surface potential limits their computational efficiency and diffusion in CAD applications. The existing closed-form approximations of the surface potential are based on regional approximations and empirical smoothing functions that could result not accurate enough in particular to model transconductances and transcapacitances. In this work we present an extremely accurate (in the range of nV) and computationally efficient non-iterative approximation of the surface potential that can serve as a basis for advanced surface-potential-based indium gallium zinc oxide TFTs models.

Effect of interstitial impurities on the field dependent microwave surface resistance of niobium

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

Martinello, M., E-mail: mmartine@fnal.gov; Checchin, M.; Department of Physics, Illinois Institute of Technology, Chicago, Illinois 60616

Previous work has demonstrated that the radio frequency surface resistance of niobium resonators is dramatically reduced when nitrogen impurities are dissolved as interstitial in the material. This effect is attributed to the lowering of the Mattis-Bardeen surface resistance with increasing accelerating field; however, the microscopic origin of this phenomenon is poorly understood. Meanwhile, an enhancement of the sensitivity to trapped magnetic field is typically observed for such cavities. In this paper, we conduct a systematic study on these different components contributing to the total surface resistance as a function of different levels of dissolved nitrogen, in comparison with standard surfacemore » treatments for niobium resonators. Adding these results together, we are able to show which is the optimum surface treatment that maximizes the Q-factor of superconducting niobium resonators as a function of expected trapped magnetic field in the cavity walls. These results also provide insights on the physics behind the change in the field dependence of the Mattis-Bardeen surface resistance, and of the trapped magnetic vortex induced losses in superconducting niobium resonators.« less

Dynamics of tokamak plasma surface current in 3D ideal MHD model

NASA Astrophysics Data System (ADS)

Galkin, Sergei A.; Svidzinski, V. A.; Zakharov, L. E.

2013-10-01

Interest in the surface current which can arise on perturbed sharp plasma vacuum interface in tokamaks was recently generated by a few papers (see and references therein). In dangerous disruption events with plasma-touching-wall scenarios, the surface current can be shared with the wall leading to the strong, damaging forces acting on the wall A relatively simple analytic definition of δ-function surface current proportional to a jump of tangential component of magnetic field nevertheless leads to a complex computational problem on the moving plasma-vacuum interface, requiring the incorporation of non-linear 3D plasma dynamics even in one-fluid ideal MHD. The Disruption Simulation Code (DSC), which had recently been developed in a fully 3D toroidal geometry with adaptation to the moving plasma boundary, is an appropriate tool for accurate self-consistent δfunction surface current calculation. Progress on the DSC-3D development will be presented. Self-consistent surface current calculation under non-linear dynamics of low m kink mode and VDE will be discussed. Work is supported by the US DOE SBIR grant #DE-SC0004487.

Nonlinear functional for solvation in Density Functional Theory

NASA Astrophysics Data System (ADS)

Gunceler, Deniz; Sundararaman, Ravishankar; Schwarz, Kathleen; Letchworth-Weaver, Kendra; Arias, T. A.

2013-03-01

Density functional calculations of molecules and surfaces in a liquid can accelerate the development of many technologies ranging from solar energy harvesting to lithium batteries. Such studies require the development of robust functionals describing the liquid. Polarizable continuum models (PCM's) have been applied to some solvated systems; but they do not sufficiently capture solvation effects to describe highly polar systems like surfaces of ionic solids. In this work, we present a nonlinear fluid functional within the framework of Joint Density Functional Theory. The fluid is treated not as a linear dielectric, but as a distribution of dipoles that responds to the solute, which we describe starting from the exact free energy functional for point dipoles. We also show PCM's can be recovered as the linear limit of our functional. Our description is of similar computational cost to PCM's, and captures complex solvation effects like dielectric saturation without requiring new fit parameters. For polar and nonpolar molecules, it achieves millihartree level agreement with experimental solvation energies. Furthermore, our functional now makes it possible to investigate chemistry on the surface of lithium battery materials, which PCM's predict to be unstable. Supported as part of the Energy Materials Center at Cornell, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001086

Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

NASA Astrophysics Data System (ADS)

Kamel, Maedeh; Raissi, Heidar; Morsali, Ali; Shahabi, Mahnaz

2018-03-01

In the present work, we have studied the drug delivery performance of the functionalized (5, 5) single-walled carbon nanotube with a carboxylic acid group for Flutamide anticancer drug in the gas phase as well as water solution by means of density functional theory calculations. The obtained results confirmed the energetic stability of the optimized geometries and revealed that the nature of drug adsorption on the functionalized carbon nanotube is physical. Our computations showed that the hydrogen bonding between active sites of Flutamide molecule and the carboxyl functional group of the nanotube plays a vital role in the stabilization of the considered configurations. The natural bond orbital analysis suggested that the functionalized nanotube plays the role of an electron donor and Flutamide molecule acts as an electron acceptor at the investigated complexes. In addition, molecular dynamics simulation is also utilized to investigate the effect of functionalized carbon nanotube chirality on the dynamic process of drug molecule adsorption on the nanotube surface. Simulation results demonstrated that drug molecules are strongly adsorbed on the functionalized nanotube surface with (10,5) chirality, as reflected by the most negative van der Waals interaction energy and a high number of hydrogen bonds between the functionalized nanotube and drug molecules.

Molecular differentiation of Leishmania protozoarium using CdS quantum dots as biolabels

NASA Astrophysics Data System (ADS)

Santos, Beate S.; de Farias, Patrícia M. A.; de Menezes, Frederico D.; Mariano, Erick L.; de C. Ferreira, Ricardo; Giorgio, Selma; Bosetto, Maira C.; Ayres, Diana C.; Lima, Paulo M.; Fontes, Adriana; de Thomas, André A.; Cesar, Carlos L.

2006-02-01

In this work we applied core-shell CdS/Cd(OH)2 quantum dots (QDs) as fluorescent labels in the Leishmania amazonensis protozoarium. The nanocrystals (8-9 nm) are obtained via colloidal synthesis in aqueous medium, with final pH=7 using sodium polyphosphate as the stabilizing agent. The surface of the particles is passivated with a cadmium hydroxide shell and the particle surface is functionalized with glutaraldehyde. The functionalized and non-functionalized particles were conjugated to Leishmania organisms in the promastigote form. The marked live organisms were visualized using confocal microscopy. The systems exhibit a differentiation of the emission color for the functionalized and non-functionalized particles suggesting different chemical interactions with the promastigote moieties. Two photon emision spectra (λ exc=795nm) were obtained for the promastigotes labeled with the functionalized QDs showing a significant spectral change compared to the original QDs suspension. These spectral changes are discussed in terms of the possible energy deactivation processes.

Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints.

PubMed

Woodward, Clifford E; Forsman, Jan

2008-08-07

We present a new density functional theory of ideal polymer fluids, assuming nearest-neighbor bonding constraints. The free energy functional is expressed in terms of end site densities of chain segments and thus has a simpler mathematical structure than previously used expressions using multipoint distributions. This work is based on a formalism proposed by Tripathi and Chapman [Phys. Rev. Lett. 94, 087801 (2005)]. Those authors obtain an approximate free energy functional for ideal polymers in terms of monomer site densities. Calculations on both repulsive and attractive surfaces show that their theory is reasonably accurate in some cases, but does differ significantly from the exact result for longer polymers with attractive surfaces. We suggest that segment end site densities, rather than monomer site densities, are the preferred choice of "site functions" for expressing the free energy functional of polymer fluids. We illustrate the application of our theory to derive an expression for the free energy of an ideal fluid of infinitely long polymers.

Understanding Environmental Stability of Two-Dimensional Materials and Extending Their Shelf Life by Surface Functionalization

NASA Astrophysics Data System (ADS)

Yang, Sijie

Since the discovery of graphene, two dimensional materials (2D materials) have become a focus of interest for material research due to their many unique physical properties embedded in their 2D structure. While they host many exciting potential applications, some of these 2D materials are subject to environmental instability issues induced by interaction between material and gas molecules in air, which poses a barrier to further application and manufacture. To overcome this, it is necessary to understand the origin of material instability and interaction with molecules commonly found in air, as well as developing a reproducible and manufacturing compatible method to post-process these materials to extend their lifetime. In this work, the very first investigation on environmental stability on Te containing anisotropic 2D materials such as GaTe and ZrTe 3 is reported. Experimental results have demonstrated that freshly exfoliated GaTe quickly deteriorate in air, during which the Raman spectrum, surface morphology, and surface chemistry undergo drastic changes. Environmental Raman spectroscopy and XPS measurements demonstrate that H2O molecules in air interact strongly on the surface while O2, N 2, and inert gases don't show any detrimental effects on GaTe surface. Moreover, the anisotropic properties of GaTe slowly disappear during the aging process. To prevent this gas/material interaction based surface transformation, diazonium based surface functionalization is adopted on these Te based 2D materials. Environmental Raman spectroscopy results demonstrate that the stability of functionalized Te based 2D materials exhibit much higher stability both in ambient and extreme conditions. Meanwhile, PL spectroscopy, angle resolved Raman spectroscopy, atomic force microscopy measurements confirm that many attractive physical properties of the material are not affected by surface functionalization. Overall, these findings unveil the degradation mechanism of Te based 2D materials as well as provide a way to significantly enhance their environmental stability through an inexpensive and reproducible surface chemical functionalization route.

Selective adsorption of bovine hemoglobin on functional TiO2 nano-adsorbents: surface physic-chemical properties determined adsorption activity

NASA Astrophysics Data System (ADS)

Guo, Shiguang; Zhang, Jianghua; Shao, Mingxue; Zhang, Xia; Liu, Yufeng; Xu, Junli; Meng, Hao; Han, Yide

2015-04-01

Surface functionalized nanoparticles are efficient adsorbents which have shown good potential for protein separation. In this work, we chose two different types of organic molecules, oleic acid (OA) and 3-glycidoxypropyltrimethoxy silane (GPTMS), to functionalize the surface of TiO2 nanoparticles, and we studied the effects of this modification on their surface physicochemical properties in correlation with their selective adsorption of proteins. The results showed that the surface zeta potential and the surface water wettability of the modified TiO2 were significantly changed in comparison with the original TiO2 nanoparticles. The adsorption activities of bovine hemoglobin (BHb) and bovine serum albumin (BSA) on these functionalized TiO2 samples were investigated under different conditions, including pH values, contact time, ion strength, and initial protein concentration. In comparison with the non-specific adsorption of original TiO2, however, both the OA-TiO2 and GPTMS-TiO2 exhibited increased BHb adsorption and decreased BSA adsorption at the same time. Using a binary protein mixture as the adsorption object, a higher separation factor (SF) was obtained for OA-TiO2 under optimum conditions. The different adsorption activities of BHb and BSA on the modified TiO2 were correlated with different interactions at the protein/solid interface, and the chemical force as well as the electrostatic force played an important role in the selective adsorption process.

Work-Function and Surface Energy Tunable Cyanoacrylic Acid Small-Molecule Derivative Interlayer on Planar ZnO Nanorods for Improved Organic Photovoltaic Performance.

PubMed

Ambade, Swapnil B; Ambade, Rohan B; Bagde, Sushil S; Lee, Soo-Hyoung

2016-12-28

The issue of work-function and surface energy is fundamental to "decode" the critical inorganic/organic interface in hybrid organic photovoltaics, which influences important photovoltaic events like exciton dissociation, charge transfer, photocurrent (J sc ), open-circuit voltage (V oc ), etc. We demonstrate that by incorporating an interlayer of cyanoacrylic acid small molecular layer (SML) on solution-processed, spin-coated, planar ZnO nanorods (P-ZnO NRs), higher photovoltaic (PV) performances were achieved in both inverted organic photovoltaic (iOPV) and hybrid organic photovoltaic (HOPV) devices, where ZnO acts as an "electron-transporting layer" and as an "electron acceptor", respectively. For the tuned range of surface energy from 52.5 to 33 mN/m, the power conversion efficiency (PCE) in bulk heterojunction (BHJ) iOPVs based on poly(3-hexylthiophene) (P3HT) and phenyl-C 60 -butyric acid methyl ester (PC 60 BM) increases from 3.16% to 3.68%, and that based on poly[4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b;4,5b']dithiophene-2,6-diyl-alt-(4-(2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene)-2-carboxylate-2-6-diyl)] (PTB7:Th):[6,6]-phenyl C 71 butyric acid methyl ester (PC 71 BM) photoactive BHJ increases from 6.55% to 8.0%, respectively. The improved PV performance in iOPV devices is majorly attributed to enhanced photocurrents achieved as a result of reduced surface energy and greater electron affinity from the covalent attachment of the strong electron-withdrawing cyano moiety, while that in HOPV devices, where PCE increases from 0.21% to 0.79% for SML-modified devices, is ascribed to a large increase in V oc benefitted due to reduced work function effected from the presence of strong dipole moment in SML that points away from P-ZnO NRs.

Programming 2D/3D shape-shifting with hobbyist 3D printers† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7mh00269f

PubMed Central

van Manen, Teunis; Janbaz, Shahram

2017-01-01

Materials and devices with advanced functionalities often need to combine complex 3D shapes with functionality-inducing surface features. Precisely controlled bio-nanopatterns, printed electronic components, and sensors/actuators are all examples of such surface features. However, the vast majority of the refined technologies that are currently available for creating functional surface features work only on flat surfaces. Here we present initially flat constructs that upon triggering by high temperatures change their shape to a pre-programmed 3D shape, thereby enabling the combination of surface-related functionalities with complex 3D shapes. A number of shape-shifting materials have been proposed during the last few years based on various types of advanced technologies. The proposed techniques often require multiple fabrication steps and special materials, while being limited in terms of the 3D shapes they could achieve. The approach presented here is a single-step printing process that requires only a hobbyist 3D printer and inexpensive off-the-shelf materials. It also lends itself to a host of design strategies based on self-folding origami, instability-driven pop-up, and ‘sequential’ shape-shifting to unprecedentedly expand the space of achievable 3D shapes. This combination of simplicity and versatility is a key to widespread applications. PMID:29308207

Atomic to Nanoscale Investigation of Functionalities of an Al2O3 Coating Layer on a Cathode for Enhanced Battery Performance

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

Yan, Pengfei; Zheng, Jianming; Zhang, Xiaofeng

2016-02-09

Surface coating has been identified as an effective approach for enhancing the capacity retention of layered structure cathode. However, the underlying operating mechanism of such a thin coating layer, in terms of surface chemical functionality and capacity retention, remains unclear. In this work, we use aberration-corrected scanning transmission electron microscopy and high-efficiency spectroscopy to probe the delicate functioning mechanism of an Al2O3 coating layer on a Li1.2Ni0.2Mn0.6O2 cathode. We discovered that in terms of surface chemical function, the Al2O3 coating suppresses the side reaction between the cathode and the electrolyte during battery cycling. At the same time, the Al2O3 coatingmore » layer also eliminates the chemical reduction of Mn from the cathode particle surface, therefore preventing the dissolution of the reduced Mn into the electrolyte. In terms of structural stability, we found that the Al2O3 coating layer can mitigate the layer to spinel phase transformation, which otherwise will be initiated from the particle surface and propagate toward the interior of the particle with the progression of battery cycling. The atomic to nanoscale effects of the coating layer observed here provide insight into the optimized design of a coating layer on a cathode to enhance the battery properties.« less

Atomic to Nanoscale Investigation of Functionalities of Al2O3 Coating Layer on Cathode for Enhanced Battery Performance

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

Yan, Pengfei; Zheng, Jianming; Zhang, Xiaofeng

2016-01-06

Surface coating of cathode has been identified as an effective approach for enhancing the capacity retention of layered structure cathode. However, the underlying operating mechanism of such a thin layer of coating, in terms of surface chemical functionality and capacity retention, remains unclear. In this work, we use aberration corrected scanning transmission electron microscopy and high efficient spectroscopy to probe the delicate functioning mechanism of Al2O3 coating layer on Li1.2Ni0.2Mn0.6O2 cathode. We discovered that in terms of surface chemical function, the Al2O3 coating suppresses the side reaction between cathode and the electrolyte upon the battery cycling. At the same time,more » the Al2O3 coating layer also eliminates the chemical reduction of Mn from the cathode particle surface, therefore avoiding the dissolution of the reduced Mn into the electrolyte. In terms of structural stability, we found that the Al2O3 coating layer can mitigate the layer to spinel phase transformation, which otherwise will initiate from the particle surface and propagate towards the interior of the particle with the progression of the battery cycling. The atomic to nanoscale effects of the coating layer observed here provide insight for optimized design of coating layer on cathode to enhance the battery properties.« less

Optimization of Immobilization of Nanodiamonds on Graphene

NASA Astrophysics Data System (ADS)

Pille, A.; Lange, S.; Utt, K.; Eltermann, M.

2015-04-01

We report using simple dip-coating method to cover the surface of graphene with nanodiamonds for future optical detection of defects on graphene. Most important part of the immobilization process is the pre-functionalization of both, nanodiamond and graphene surfaces to obtain the selectiveness of the method. This work focuses on an example of using electrostatic attraction to confine nanodiamonds to graphene. Raman spectroscopy, microluminescence imaging and scanning electron microscopy were applied to characterize obtained samples.

ESD Protective Material and Equipment: A Critical Review

DTIC Science & Technology

1982-04-01

having touched it. It is also of utmost importance that the resistivity of the work surface not change appreciably with changes in temperature , humidity...settings, e.g., temperature . No attempt was made to estimate the relative ease of heat-sealability of the bag materials, all of which use polyethylene...weapon in the battle against ESD. They function in two different ways. First, they reduce the materials’ coefficient of friction by increasing surface

Enhanced cell adhesion on bioinert ceramics mediated by the osteogenic cell membrane enzyme alkaline phosphatase.

PubMed

Aminian, Alieh; Shirzadi, Bahareh; Azizi, Zahra; Maedler, Kathrin; Volkmann, Eike; Hildebrand, Nils; Maas, Michael; Treccani, Laura; Rezwan, Kurosch

2016-12-01

Functional bone and dental implant materials are required to guide cell response, offering cues that provide specific instructions to cells at the implant/tissue interface while maintaining full biocompatibility as well as the desired structural requirements and functions. In this work we investigate the influence of covalently immobilized alkaline phosphatase (ALP), an enzyme involved in bone mineralization, on the first contact and initial cell adhesion. To this end, ALP is covalently immobilized by carbodiimide-mediated chemoligation on two highly bioinert ceramics, alpha-alumina (Al2O3) and yttria-stabilized zirconia (Y-TZP) that are well-established for load-bearing applications. The physicochemical surface properties are evaluated by profilometry, zeta potential and water contact angle measurements. The initial cell adhesion of human osteoblasts (HOBs), human osteoblast-like cells (MG-63) and mesenchymal stromal cells (hMSCs) was investigated. Cell adhesion was assessed at serum free condition via quantification of percentage of adherent cells, adhesion area and staining of the focal adhesion protein vinculin. Our findings show that after ALP immobilization, the Al2O3 and Y-TZP surfaces gained a negative charge and their hydrophilicity was increased. In the presence of surface-immobilized ALP, a higher cell adhesion, more pronounced cell spreading and a higher number of focal contact points were found. Thereby, this work gives evidence that surface functionalization with ALP can be utilized to modify inert materials for biological conversion and faster bone regeneration on inert and potentially load-bearing implant materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Balancing between sensitization and repression: the role of opium in the life and art of Edgar Allan Poe and Samuel Taylor Coleridge.

PubMed

Iszáj, Fruzsina; Demetrovics, Zsolt

2011-01-01

The creative process contains both conscious and unconscious work. Therefore, artists have to face their unconscious processes and work with emotional material that is difficult to keep under control in the course of artistic creation. Bringing these contents of consciousness to the surface needs special sensitivity and special control functions while working with them. Considering these mechanisms, psychoactive substance can serve a double function in the case of artists. On the one hand, chemical substances may enhance the artists' sensitivity. On the other hand, they can help moderate the hypersensitivity and repress extreme emotions and burdensome contents of consciousness. The authors posit how the use of opiates could have influenced the life and creative work of Edgar Allan Poe and Samuel Taylor Coleridge.

UV-Assisted Alcohol Sensors using Gallium Nitride Nanowires Functionalized with Zinc Oxide and Tin Dioxide Nanoparticles

NASA Astrophysics Data System (ADS)

Bajpai, Ritu

The motivation behind this work has been to address two of the most challenging issues posed to semiconductor gas sensors--- tuning the device selectivity and sensitivity to a wide variety of gases. In a chemiresistor type nanowire sensor, the sensitivity and selectivity depend on the interaction of different chemical analytes with the nanowire surface. Constrained by the surface properties of the nanowire material, most nanowire sensors can detect only specific type of analytes. In order to make a nano-sensor array for a wide range of analytes, there is a need to tune the device sensitivity and selectivity towards different chemicals. Employing the inherent advantages of nanostructure based sensing such as large surface area, miniature size, low power consumption, and nmol/mol (ppb) sensitivity, an attempt has been made to propose a device with tunable selectivity and sensitivity. The idea proposed in this work is to functionalize GaN nanowires which have relatively inactive surface properties (i.e., with no chemiresistive sensitivity to different classes of organic vapors), with analyte dependent active metal oxides. The selectivity of the sensor devices is controlled independent of the surface properties of the nanowire itself. It is the surface properties of the functionalizing metal oxides which determine the selectivity of these sensors. Further facilitated by the proposed fabrication technique, these sensors can be easily tuned to detect different gases. The prototype developed in this work is that of a UV assisted alcohol sensor using GaN nanowires functionalized with ZnO and SnO2 nanoparticles. As opposed to the widely demonstrated metal oxide based sensors assisted by elevated temperature, the operation of photoconductive semiconductor sensor devices such as those fabricated in this work, can also be assisted by UV illumination at room temperature. Temperature assisted sensing requires an integrated on-chip heater, which could impose constraints on the device fabrication process conditions. Additionally, light assisted sensing can be employed to tailor device response towards an analyte as demonstrated in this work. Therefore, there are two control knobs available for these sensor devices which are independent of the nanowire surface properties: i) sensor selectivity, regulated by the nanoparticle material selection ii) percentage response, tuned by the intensity of the incident light. Due to the small magnitude of device operating current and sensor activation at low illumination intensity (375 nW/cm2 at 365 nm wavelength has been used in this work), these sensors have low power consumption which makes them suitable for portable battery assisted operation. A fabrication recipe for freely suspended two-terminal nanowire devices has been developed. The deposition of nanoparticles was performed using the sputter deposition technique. A change in device current was observed when the device was exposed to alcohol vapors (methanol, ethanol, propanol, and butanol) at room temperature under 215 nm--400 nm UV illumination at 365 nm wavelength. The sensor reproducibly responded to a wide range of alcohol vapor concentrations, from 5000 mumol/mol (ppm) down to 200 nmol/mol (ppb) in air. Notably, the devices show low sensitivity to acetone and hexane, which allows them to selectively detect the alcohol vapors mixed with these two common volatile organic compounds (VOCs). The sensor response was not observed without UV excitation. To make a simplified quantitative and qualitative study of the sensitivity variation with variation of light intensity, the behavior of ZnO nanowire sensor devices was investigated in addition to the hybrid metal-oxide nanoparticle/GaN nanowire devices. With an increase in the light intensity, a corresponding increase in the device sensitivity was observed. In addition to the proposed sensor fabrication technique being a highly suitable candidate for making nano-sensor arrays for detection of a wide range of gases, the alcohol sensors fabricated in this work have many practical applications such as monitoring air quality, and testing the blood alcohol content (BAC) for impaired drivers.

Fiber-connected, indefinite Morse 2-functions on connected n-manifolds

PubMed Central

Gay, David T.; Kirby, Robion C.

2011-01-01

We discuss generic smooth maps from smooth manifolds to smooth surfaces, which we call “Morse 2-functions,” and homotopies between such maps. The two central issues are to keep the fibers connected, in which case the Morse 2-function is “fiber-connected,” and to avoid local extrema over one-dimensional submanifolds of the range, in which case the Morse 2-function is “indefinite.” This is foundational work for the long-range goal of defining smooth invariants from Morse 2-functions using tools analogous to classical Morse homology and Cerf theory. PMID:21518894

Ultrasound beam transmission using a discretely orthogonal Gaussian aperture basis

NASA Astrophysics Data System (ADS)

Roberts, R. A.

2018-04-01

Work is reported on development of a computational model for ultrasound beam transmission at an arbitrary geometry transmission interface for generally anisotropic materials. The work addresses problems encountered when the fundamental assumptions of ray theory do not hold, thereby introducing errors into ray-theory-based transmission models. Specifically, problems occur when the asymptotic integral analysis underlying ray theory encounters multiple stationary phase points in close proximity, due to focusing caused by concavity on either the entry surface or a material slowness surface. The approach presented here projects integrands over both the transducer aperture and the entry surface beam footprint onto a Gaussian-derived basis set, thereby distributing the integral over a summation of second-order phase integrals which are amenable to single stationary phase point analysis. Significantly, convergence is assured provided a sufficiently fine distribution of basis functions is used.

Ab initio characterization of coupling strength for all types of dangling-bond pairs on the hydrogen-terminated Si(100)-2 × 1 surface

NASA Astrophysics Data System (ADS)

Shaterzadeh-Yazdi, Zahra; Sanders, Barry C.; DiLabio, Gino A.

2018-04-01

Recent work has suggested that coupled silicon dangling bonds sharing an excess electron may serve as building blocks for quantum-cellular-automata cells and quantum computing schemes when constructed on hydrogen-terminated silicon surfaces. In this work, we employ ab initio density-functional theory to examine the details associated with the coupling between two dangling bonds sharing one excess electron and arranged in various configurations on models of phosphorous-doped hydrogen-terminated silicon (100) surfaces. Our results show that the coupling strength depends strongly on the relative orientation of the dangling bonds on the surface and on the separation between them. The orientation of dangling bonds is determined by the anisotropy of the silicon (100) surface, so this feature of the surface is a significant contributing factor to variations in the strength of coupling between dangling bonds. The results demonstrate that simple models for approximating tunneling, such as the Wentzel-Kramer-Brillouin method, which do not incorporate the details of surface structure, are incapable of providing reasonable estimates of tunneling rates between dangling bonds. The results provide guidance to efforts related to the development of dangling-bond based computing elements.

Improved explosive collection and detection with rationally assembled surface sampling materials

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

Chouyyok, Wilaiwan; Bays, J. Timothy; Gerasimenko, Aleksandr A.

Sampling and detection of trace explosives is a key analytical process in modern transportation safety. In this work we have explored some of the fundamental analytical processes for collection and detection of trace level explosive on surfaces with the most widely utilized system, thermal desorption IMS. The performance of the standard muslin swipe material was compared with chemically modified fiberglass cloth. The fiberglass surface was modified to include phenyl functional groups. When compared to standard muslin, the phenyl functionalized fiberglass sampling material showed better analyte release from the sampling material as well as improved response and repeatability from multiple usesmore » of the same swipe. The improved sample release of the functionalized fiberglass swipes resulted in a significant increase in sensitivity. Various physical and chemical properties were systematically explored to determine optimal performance. The results herein have relevance to improving the detection of other explosive compounds and potentially to a wide range of other chemical sampling and field detection challenges.« less

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

PubMed

Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera

2016-04-12

The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved.

Work Function Variations in Twisted Graphene Layers

DOE PAGES

Robinson, Jeremy T.; Culbertson, James; Berg, Morgann; ...

2018-01-31

By combining optical imaging, Raman spectroscopy, kelvin probe force microscopy (KFPM), and photoemission electron microscopy (PEEM), we show that graphene’s layer orientation, as well as layer thickness, measurably changes the surface potential (Φ). Detailed mapping of variable-thickness, rotationally-faulted graphene films allows us to correlate Φ with specific morphological features. Using KPFM and PEEM we measure ΔΦ up to 39 mV for layers with different twist angles, while ΔΦ ranges from 36–129 mV for different layer thicknesses. The surface potential between different twist angles or layer thicknesses is measured at the KPFM instrument resolution of ≤ 200 nm. The PEEM measuredmore » work function of 4.4 eV for graphene is consistent with doping levels on the order of 10 12cm -2. Here, we find that Φ scales linearly with Raman G-peak wavenumber shift (slope = 22.2 mV/cm -1) for all layers and twist angles, which is consistent with doping-dependent changes to graphene’s Fermi energy in the ‘high’ doping limit. Our results here emphasize that layer orientation is equally important as layer thickness when designing multilayer two-dimensional systems where surface potential is considered.« less

Work Function Variations in Twisted Graphene Layers

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

Robinson, Jeremy T.; Culbertson, James; Berg, Morgann

By combining optical imaging, Raman spectroscopy, kelvin probe force microscopy (KFPM), and photoemission electron microscopy (PEEM), we show that graphene’s layer orientation, as well as layer thickness, measurably changes the surface potential (Φ). Detailed mapping of variable-thickness, rotationally-faulted graphene films allows us to correlate Φ with specific morphological features. Using KPFM and PEEM we measure ΔΦ up to 39 mV for layers with different twist angles, while ΔΦ ranges from 36–129 mV for different layer thicknesses. The surface potential between different twist angles or layer thicknesses is measured at the KPFM instrument resolution of ≤ 200 nm. The PEEM measuredmore » work function of 4.4 eV for graphene is consistent with doping levels on the order of 10 12cm -2. Here, we find that Φ scales linearly with Raman G-peak wavenumber shift (slope = 22.2 mV/cm -1) for all layers and twist angles, which is consistent with doping-dependent changes to graphene’s Fermi energy in the ‘high’ doping limit. Our results here emphasize that layer orientation is equally important as layer thickness when designing multilayer two-dimensional systems where surface potential is considered.« less

Optically transparent and environmentally durable superhydrophobic coating based on functionalized SiO 2 nanoparticles

DOE PAGES

Schaeffer, Daniel A.; Polizos, Georgios; Smith, D. Barton; ...

2015-01-09

Optical surfaces such as mirrors and windows that are exposed to outdoor environmental conditions are susceptible to dust buildup and water condensation. The application of transparent superhydrophobic coatings on optical surfaces can improve outdoor performance via a self-cleaning effect similar to the Lotus effect. The contact angle (CA) of water droplets on a typical hydrophobic flat surface varies from 100° to 120°. Adding roughness or microtexture to a hydrophobic surface leads to an enhancement of hydrophobicity and the CA can be increased to a value in the range of 16≥0° to 175°. This result is remarkable because such behavior cannotmore » be explained using surface chemistry alone. When surface features are on the order of 100 nm or smaller, surfaces exhibit superhydrophobic behavior and maintain their optical transparency. In this work we discuss our results on transparent superhydrophobic coatings that can be applied across large surface areas. We have used functionalized silica nanoparticles to coat various optical elements and have measured the contact angle and optical transmission between 190 to 1100 nm on these elements. The functionalized silica nanoparticles were dissolved in a solution of the solvents isopropyl alcohol and 4-chlorobenzotrifluoride (PCBTF) and a proprietary ceramic binder (Cerakote ). Finally, this solution was spin-coated onto a variety of test glass substrates, and following a curing period of about 30 minutes, these coatings exhibited superhydrophobic behavior with a static CA ≥160°.« less

Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls.

PubMed

Zsirka, Balázs; Táborosi, Attila; Szabó, Péter; Szilágyi, Róbert K; Horváth, Erzsébet; Juzsakova, Tatjána; Fertig, Dávid; Kristóf, János

2017-04-11

Surface modifications fundamentally influence the morphology of kaolinite nanostructures as a function of crystallinity and the presence of contaminants. Besides morphology, the catalytic properties of 1:1-type exfoliated aluminosilicates are also influenced by the presence of defect sites that can be generated in a controlled manner by mechanochemical activation. In this work, we investigated exfoliated halloysite nanoparticles with a quasi-homogeneous, scroll-type secondary structure toward developing structural/functional relationships for composition, atomic structure, and morphology. The surface properties of thin-walled nanoscrolls were studied as a function of mechanochemical activation expressed by the duration of dry-grinding. The surface characterizations were carried out using N 2 , NH 3 , and CO 2 adsorption measurements. The effects of grinding on the nanohalloysite structure were followed using thermoanalytical thermogravimetric/derivative thermogravimetric (TG/DTG) and infrared spectroscopic [Fourier transform infrared/attenuated total reflection (FTIR/ATR)] techniques. Grinding results in partial dehydroxylation with similar changes as those observed for heat treatment above 300 °C. Mechanochemical activation shows a decrease in the dehydroxylation mass loss and the DTG peak temperature, a decrease in the specific surface area and the number of mesopores, an increase in the surface acidity, blue shift of surface hydroxide bands, and a decrease in the intensity of FTIR/ATR bands as a function of the grinding time. The experimental observations were used to guide atomic-scale structural and energetic simulations using realistic molecular cluster models for a nanohalloysite particle. A full potential energy surface description was developed for the mechanochemical activation and/or heating toward nanometahalloysite formation that aids the interpretation of experimental results. The calculated differences upon dehydroxylation show a remarkable agreement with the mass loss values from DTG measurements.

Adsorption of lactic acid on chiral Pt surfaces—A density functional theory study

NASA Astrophysics Data System (ADS)

Franke, J.-H.; Kosov, D. S.

2013-02-01

The adsorption of the chiral molecule lactic acid on chiral Pt surfaces is studied by density functional theory calculations. First, we study the adsorption of L-lactic acid on the flat Pt(111) surface. Using the optimed PBE - van der Waals (oPBE-vdW) functional, which includes van der Waals forces on an ab initio level, it is shown that the molecule has two binding sites, a carboxyl and the hydroxyl oxygen atoms. Since real chiral surfaces are (i) known to undergo thermal roughening that alters the distribution of kinks and step edges but not the overall chirality and (ii) kink sites and edge sites are usually the energetically most favored adsorption sites, we focus on two surfaces that allow qualitative sampling of the most probable adsorption sites. We hereby consider chiral surfaces exhibiting (111) facets, in particular, Pt(321) and Pt(643). The binding sites are either both on kink sites—which is the case for Pt(321) or on one kink site—as on Pt(643). The binding energy of the molecule on the chiral surfaces is much higher than on the Pt(111) surface. We show that the carboxyl group interacts more strongly than the hydroxyl group with the kink sites. The results indicate the possible existence of very small chiral selectivities of the order of 20 meV for the Pt(321) and Pt(643) surfaces. L-lactic acid is more stable on Pt(321)S than D-lactic acid, while the chiral selectivity is inverted on Pt(643)S. The most stable adsorption configurations of L- and D-lactic acid are similar for Pt(321) but differ for Pt(643). We explore the impact of the different adsorption geometries on the work function, which is important for field ion microscopy.

Hydrophobic potential of mean force as a solvation function for protein structure prediction.

PubMed

Lin, Matthew S; Fawzi, Nicolas Lux; Head-Gordon, Teresa

2007-06-01

We have developed a solvation function that combines a Generalized Born model for polarization of protein charge by the high dielectric solvent, with a hydrophobic potential of mean force (HPMF) as a model for hydrophobic interaction, to aid in the discrimination of native structures from other misfolded states in protein structure prediction. We find that our energy function outperforms other reported scoring functions in terms of correct native ranking for 91% of proteins and low Z scores for a variety of decoy sets, including the challenging Rosetta decoys. This work shows that the stabilizing effect of hydrophobic exposure to aqueous solvent that defines the HPMF hydration physics is an apparent improvement over solvent-accessible surface area models that penalize hydrophobic exposure. Decoys generated by thermal sampling around the native-state basin reveal a potentially important role for side-chain entropy in the future development of even more accurate free energy surfaces.

Investigation of surface potentials in reduced graphene oxide flake by Kelvin probe force microscopy

NASA Astrophysics Data System (ADS)

Negishi, Ryota; Takashima, Kai; Kobayashi, Yoshihiro

2018-06-01

The surface potential (SP) of reduced graphene oxide (rGO) flakes prepared by thermal treatments of GO under several conditions was analyzed by Kelvin probe force microscopy. The low-crystalline rGO flakes in which a significant amount of oxygen functional groups and structural defects remain have a much lower SP than mechanically exfoliated graphene free from oxygen and defects. On the other hand, the highly crystalline rGO flake after a thermal treatment for the efficient removal of oxygen functional groups and healing of structural defects except for domain boundary shows SP equivalent to that of the mechanically exfoliated graphene. These results indicate that the work function of rGO is sensitively modulated by oxygen functional groups and structural defects remaining after the thermal reduction process, but is not affected significantly by the domain boundary remaining after the healing of structural defects through the thermal treatment at high temperature.

Investigations on Cs-free alternatives for negative ion formation in a low pressure hydrogen discharge at ion source relevant parameters

NASA Astrophysics Data System (ADS)

Kurutz, U.; Friedl, R.; Fantz, U.

2017-07-01

Caesium (Cs) is applied in high power negative hydrogen ion sources to reduce a converter surface’s work function and thus enabling an efficient negative ion surface formation. Inherent drawbacks with the usage of this reactive alkali metal motivate the search for Cs-free alternative materials for neutral beam injection systems in fusion research. In view of a future DEMOnstration power plant, a suitable material should provide a high negative ion formation efficiency and comply with the RAMI issues of the system: reliability, availability, maintainability, inspectability. Promising candidates, like low work function materials (molybdenum doped with lanthanum (MoLa) and LaB6), as well as different non-doped and boron-doped diamond samples were investigated in this context at identical and ion source relevant parameters at the laboratory experiment HOMER. Negative ion densities were measured above the samples by means of laser photodetachment and compared with two reference cases: pure negative ion volume formation with negative ion densities of about 1× {10}15 {{{m}}}-3 and the effect of H- surface production using an in situ caesiated stainless steel sample which yields 2.5 times higher densities. Compared to pure volume production, none of the diamond samples did exhibit a measurable increase in H- densities, while showing clear indications of plasma-induced erosion. In contrast, both MoLa and LaB6 produced systematically higher densities (MoLa: ×1.60 LaB6: ×1.43). The difference to caesiation can be attributed to the higher work functions of MoLa and LaB6 which are expected to be about 3 eV for both compared to 2.1 eV of a caesiated surface.

Adsorption of Cu(II) to Bacillus subtilis: A pH-dependent EXAFS and thermodynamic modelling study

NASA Astrophysics Data System (ADS)

Moon, Ellen M.; Peacock, Caroline L.

2011-11-01

Bacteria are very efficient sorbents of trace metals, and their abundance in a wide variety of natural aqueous systems means biosorption plays an important role in the biogeochemical cycling of many elements. We measured the adsorption of Cu(II) to Bacillus subtilis as a function of pH and surface loading. Adsorption edge and XAS experiments were performed at high bacteria-to-metal ratio, analogous to Cu uptake in natural geologic and aqueous environments. We report significant Cu adsorption to B. subtilis across the entire pH range studied (pH ˜2-7), with adsorption increasing with pH to a maximum at pH ˜6. We determine directly for the first time that Cu adsorbs to B. subtilis as a (CuO 5H n) n-8 monodentate, inner-sphere surface complex involving carboxyl surface functional groups. This Cu-carboxyl complex is able to account for the observed Cu adsorption across the entire pH range studied. Having determined the molecular adsorption mechanism of Cu to B. subtilis, we have developed a new thermodynamic surface complexation model for Cu adsorption that is informed by and consistent with EXAFS results. We model the surface electrostatics using the 1p K basic Stern approximation. We fit our adsorption data to the formation of a monodentate, inner-sphere tbnd RCOOCu + surface complex. In agreement with previous studies, this work indicates that in order to accurately predict the fate and mobility of Cu in complex biogeochemical systems, we must incorporate the formation of Cu-bacteria surface complexes in reactive transport models. To this end, this work recommends log K tbnd RCOOCu + = 7.13 for geologic and aqueous systems with generally high B. subtilis-to-metal ratio.

Surface functionalization of 3D-printed plastics via initiated chemical vapor deposition

PubMed Central

Cheng, Christine

2017-01-01

3D printing is a useful fabrication technique because it offers design flexibility and rapid prototyping. The ability to functionalize the surfaces of 3D-printed objects allows the bulk properties, such as material strength or printability, to be chosen separately from surface properties, which is critical to expanding the breadth of 3D printing applications. In this work, we studied the ability of the initiated chemical vapor deposition (iCVD) process to coat 3D-printed shapes composed of poly(lactic acid) and acrylonitrile butadiene styrene. The thermally insulating properties of 3D-printed plastics pose a challenge to the iCVD process due to large thermal gradients along the structures during processing. In this study, processing parameters such as the substrate temperature and the filament temperature were systematically varied to understand how these parameters affect the uniformity of the coatings along the 3D-printed objects. The 3D-printed objects were coated with both hydrophobic and hydrophilic polymers. Contact angle goniometry and X-ray photoelectron spectroscopy were used to characterize the functionalized surfaces. Our results can enable the use of iCVD to functionalize 3D-printed materials for a range of applications such as tissue scaffolds and microfluidics. PMID:28875099

Skin and surface lead contamination, hygiene programs, and work practices of bridge surface preparation and painting contractors.

PubMed

Virji, M Abbas; Woskie, Susan R; Pepper, Lewis D

2009-02-01

A 2005 regulatory review of the lead in construction standard by the Occupational Safety and Health Administration (OSHA) noted that alternative pathways of exposure can be as significant as inhalation exposure and that noncompliance with the standard pertaining to hygiene facilities and practices was the second most commonly violated section of the standard. Noncompliance with provisions of the standard and unhealthy work and hygiene practices likely increase the likelihood of take-home lead via contaminated clothing, automobiles, and skin, thus contributing to elevated blood lead levels (BLL) among construction workers and their family members. We performed a cross-sectional study of bridge painters working for small contractors in Massachusetts to investigate causes of persistent elevated BLLs and to assess lead exposures. Thirteen work sites were evaluated for a 2-week period during which surface and skin wipe samples were collected and qualitative information was obtained on personal hygiene practices, decontamination and hand wash facilities, and respiratory protection programs. Results showed lead contamination on workers' skin, respirators, personal automobiles, and the decontamination unit, indicating a significant potential for take-home lead exposure. Overall, the geometric mean (GM) skin lead levels ranged from 373 microg on workers' faces at end of shift to 814 microg on hands at break time. The overall GM lead level inside respirators was 143 microg before work and 286 microg after work. Lead contamination was also present inside workers' personal vehicles as well as on surfaces inside the clean side of the decontamination unit. Review of the respiratory protection programs, work site decontamination and hand wash facilities, and personal hygiene practices indicated that these factors had significant impact on skin and surface contamination levels and identified significant opportunities for improving work site facilities and personal practices. Elevated lead exposure and BLL can be minimized by strict adherence to the OSHA provisions for functioning decontamination and hygiene facilities and healthy personal hygiene practices.

Adsorption and Dissociation of Water on the (0001) Surface of DHCP Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Ray, Asok

2009-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal closed packed americium. Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated configuration exhibits the strongest binding with the surface followed by partially dissociated species, with all molecular H2O configurations showing weak physisorption. The change in work functions and net magnetic moments before and after adsorption will be presented for all the cases studied. The adsorbate-substrate interactions will be elaborated using the difference charge density distributions and the local density of states. The effects of adsorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level will be discussed.

Organophosphonate biofunctionalization of diamond electrodes.

PubMed

Caterino, R; Csiki, R; Wiesinger, M; Sachsenhauser, M; Stutzmann, M; Garrido, J A; Cattani-Scholz, A; Speranza, Giorgio; Janssens, S D; Haenen, K

2014-08-27

The modification of the diamond surface with organic molecules is a crucial aspect to be considered for any bioapplication of this material. There is great interest in broadening the range of linker molecules that can be covalently bound to the diamond surface. In the case of protein immobilization, the hydropathicity of the surface has a major influence on the protein conformation and, thus, on the functionality of proteins immobilized at surfaces. For electrochemical applications, particular attention has to be devoted to avoid that the charge transfer between the electrode and the redox center embedded in the protein is hindered by a thick insulating linker layer. This paper reports on the grafting of 6-phosphonohexanoic acid on OH-terminated diamond surfaces, serving as linkers to tether electroactive proteins onto diamond surfaces. X-ray photoelectron spectroscopy (XPS) confirms the formation of a stable layer on the surface. The charge transfer between electroactive molecules and the substrate is studied by electrochemical characterization of the redox activity of aminomethylferrocene and cytochrome c covalently bound to the substrate through this linker. Our work demonstrates that OH-terminated diamond functionalized with 6-phosphonohexanoic acid is a suitable platform to interface redox-proteins, which are fundamental building blocks for many bioelectronics applications.

The Role of Structural Enthalpy in Spherical Nucleic Acid Hybridization.

PubMed

Fong, Lam-Kiu; Wang, Ziwei; Schatz, George C; Luijten, Erik; Mirkin, Chad A

2018-05-23

DNA hybridization onto DNA-functionalized nanoparticle surfaces (e.g., in the form of a spherical nucleic acid (SNA)) is known to be enhanced relative to hybridization free in solution. Surprisingly, via isothermal titration calorimetry, we reveal that this enhancement is enthalpically, as opposed to entropically, dominated by ∼20 kcal/mol. Coarse-grained molecular dynamics simulations suggest that the observed enthalpic enhancement results from structurally confining the DNA on the nanoparticle surface and preventing it from adopting enthalpically unfavorable conformations like those observed in the solution case. The idea that structural confinement leads to the formation of energetically more stable duplexes is evaluated by decreasing the degree of confinement a duplex experiences on the nanoparticle surface. Both experiment and simulation confirm that when the surface-bound duplex is less confined, i.e., at lower DNA surface density or at greater distance from the nanoparticle surface, its enthalpy of formation approaches the less favorable enthalpy of duplex formation for the linear strand in solution. This work provides insight into one of the most important and enabling properties of SNAs and will inform the design of materials that rely on the thermodynamics of hybridization onto DNA-functionalized surfaces, including diagnostic probes and therapeutic agents.

Study of positron annihilation with core electrons at the clean and oxygen covered Ag(001) surface

NASA Astrophysics Data System (ADS)

Joglekar, P.; Shastry, K.; Olenga, A.; Fazleev, N. G.; Weiss, A. H.

2013-03-01

In this paper we present measurements of the energy spectrum of electrons emitted as a result of Positron Annihilation Induce Auger Electron Emission from a clean and oxygen covered Ag (100) surface using a series of incident beam energies ranging from 20 eV down to 2 eV. A peak was observed at ~ 40 eV corresponding to the N23VV Auger transition in agreement with previous PAES studies. Experimental results were investigated theoretically by calculations of positron states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the clean and oxygen covered Ag(100) surface. An ab-initio investigation of stability and associated electronic properties of different adsorption phases of oxygen on Ag(100) has been performed on the basis of density functional theory and using DMOl3 code. The computed positron binding energy, positron surface state wave function, and positron annihilation probabilities of surface trapped positrons with relevant core electrons demonstrate their sensitivity to oxygen coverage, elemental content, atomic structure of the topmost layers of surfaces, and charge transfer effects. Theoretical results are compared with experimental data. This work was supported in part by the National Science Foundation Grant # DMR-0907679.

Evaluation of different strategies for magnetic particle functionalization with DNA aptamers.

PubMed

Pérez-Ruiz, Elena; Lammertyn, Jeroen; Spasic, Dragana

2016-12-25

The optimal bio-functionalization of magnetic particles is essential for developing magnetic particle-based bioassays. Whereas functionalization with antibodies is generally well established, immobilization of DNA probes, such as aptamers, is not yet fully explored. In this work, four different types of commercially available magnetic particles, coated with streptavidin, maleimide or carboxyl groups, were evaluated for their surface coverage with aptamer bioreceptors, efficiency in capturing target protein and non-specific protein adsorption on their surface. A recently developed aptamer against the peanut allergen, Ara h 1 protein, was used as a model system. Conjugation of biotinylated Ara h 1 aptamer to the streptavidin particles led to the highest surface coverage, whereas the coverage of maleimide particles was 25% lower. Carboxylated particles appeared to be inadequate for DNA functionalization. Streptavidin particles also showed the greatest target capturing efficiency, comparable to the one of particles functionalized with anti-Ara h 1 antibody. The performance of streptavidin particles was additionally tested in a sandwich assay with the aptamer as a capture receptor on the particle surface. While the limit of detection obtained was comparable to the same assay system with antibody as capture receptor, it was superior to previously reported values using the same aptamer in similar assay schemes with different detection platforms. These results point to the promising application of the Ara h 1 aptamer-functionalized particles in bioassay development. Copyright © 2016 Elsevier B.V. All rights reserved.

Regolith Advanced Surface Systems Operations Robot (RASSOR) Phase 2 and Smart Autonomous Sand-Swimming Excavator

NASA Technical Reports Server (NTRS)

Sandy, Michael

2015-01-01

The Regolith Advanced Surface Systems Operations Robot (RASSOR) Phase 2 is an excavation robot for mining regolith on a planet like Mars. The robot is programmed using the Robotic Operating System (ROS) and it also uses a physical simulation program called Gazebo. This internship focused on various functions of the program in order to make it a more professional and efficient robot. During the internship another project called the Smart Autonomous Sand-Swimming Excavator was worked on. This is a robot that is designed to dig through sand and extract sample material. The intern worked on programming the Sand-Swimming robot, and designing the electrical system to power and control the robot.

Revision of Paschen's Law Relating to the ESD of Aerospace Vehicle Surfaces

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Cox, Rachel E.; Mulligan, Jaysen; Kapat, Jayanta; Ahmed, Kareem; Wilson, Jennifer G.; Calle, Luz M.

2017-01-01

The purpose of this work is to develop a version of Paschen's law that takes into account the flow of ambient gas past electrode surfaces. Paschen's law does not consider the flow of gas past an aerospace vehicle whose surfaces may be triboelectrically charged by dust or ice crystal impingement while traversing the atmosphere. The basic hypothesis of this work is that the number of electron-ion pairs created per unit distance between electrode surfaces is mitigated by the electron-ion pairs removed per unit distance by the flow of gas. The revised theoretical model must be a function of the mean velocity vxm of the ambient gas and reduce to Paschen's law when the mean velocity is zero. A new theoretical formulation of Paschen's law, taking into account the Mach number and compressible dynamic pressure, derived by the authors, will be discussed. This equation has been evaluated by wind tunnel experimentation. Initial data of the baseline wind tunnel experiments show results consistent with the hypothesis. This work may enhance the safety of aerospace vehicles through a redefinition of electrostatic launch commit criteria. It is also possible for new products, such as antistatic coatings, to be formulated based on this data.

Revision of Paschen's Law Relating to the ESD of Aerospace Vehicle Surfaces

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Cox, Rachel E.; Mulligan, Jaysen; Kapat, Jayanta; Ahmed, Kareem; Wilson, Jennifer G.; Calle, Luz M.

2017-01-01

The purpose of this work is to develop a version of Paschens law that takes into account the flow of ambient gas past electrode surfaces. Paschens law does not consider the flow of gas past an aerospace vehicle whose surfaces may be triboelectrically charged by dust or ice crystal impingement while traversing the atmosphere. The basic hypothesis of this work is that the number of electron-ion pairs created per unit distance between electrode surfaces is mitigated by the electron-ion pairs removed per unit distance by the flow of gas. The revised theoretical model must be a function of the mean velocity vxm of the ambient gas and reduce to Paschens law when the mean velocity is zero. A new theoretical formulation of Paschens law, taking into account the Mach number and compressible dynamic pressure, derived by the authors, will be discussed. This equation has been evaluated by wind tunnel experimentation. Initial data of the baseline wind tunnel experiments show results consistent with the hypothesis. This work may enhance the safety of aerospace vehicles through a redefinition of electrostatic launch commit criteria. It is also possible for new products, such as antistatic coatings, to be formulated based on this data.

Novel two-way artificial boundary condition for 2D vertical water wave propagation modelled with Radial-Basis-Function Collocation Method

NASA Astrophysics Data System (ADS)

Mueller, A.

2018-04-01

A new transparent artificial boundary condition for the two-dimensional (vertical) (2DV) free surface water wave propagation modelled using the meshless Radial-Basis-Function Collocation Method (RBFCM) as boundary-only solution is derived. The two-way artificial boundary condition (2wABC) works as pure incidence, pure radiation and as combined incidence/radiation BC. In this work the 2wABC is applied to harmonic linear water waves; its performance is tested against the analytical solution for wave propagation over horizontal sea bottom, standing and partially standing wave as well as wave interference of waves with different periods.

Specific peptide for functionalization of GaN

NASA Astrophysics Data System (ADS)

Estephan, E.; Larroque, C.; Cloitre, T.; Cuisinier, F. J. G.; Gergely, C.

2008-04-01

Nanobiotechnology aims to exploit biomolecular recognition and self-assembly capabilities for integrating advanced materials into medicine and biology. However frequent problems are encountered at the interface of substrate-biological molecule, as the direct physical adsorption of biological molecules is dependent of unpredictable non-specific interactions with the surface, often causing their denaturation. Therefore, a proper functionalization of the substrate should avoid a loss of biological activity. In this work we address the functionalization of the semiconductor GaN (0001) for biosensing applications. The basic interest of using III-V class semiconductors is their good light emitting properties and a fair chemical stability that allows various applications of these materials. The technology chosen to elaborate GaN-specific peptides is the combinatorial phage-display method, a biological screening procedure based on affinity selection. An M13 bacteriophage library has been used to screen 10 10 different peptides against the GaN (0001) surface to finally isolate one specific peptide. The preferential attachment of the biotinylated selected peptide onto the GaN (0001), in close proximity to a surface of different chemical and structural composition has been demonstrated by fluorescence microscopy. Further physicochemical studies have been initiated to evaluate the semiconductor-peptide interface and understand the details in the specific recognition of peptides for semiconductor substrates. Fourier Transform Infrared spectroscopy in Attenuated Total Reflection mode (FTIR-ATR) has been employed to prove the presence of peptides on the surface. Our Atomic Force Microscopy (AFM) studies on the morphology of the GaN surface after functionalization revealed a total surface coverage by a very thin, homogeneous peptide layer. Due to its good biocompatibility, functionalized GaN devices might evolve in a new class of implantable biosensors for medical applications.

Effect of Soil Roughness on Overland Flow Connectivity at Different Slope Scenarios

NASA Astrophysics Data System (ADS)

Penuela Fernandez, A.; Javaux, M.; Bielders, C.

2013-12-01

Runoff generation, which involves the gradual depression filling and connection of overflowing depressions, is affected by surface roughness and slope. Therefore, quantifying and understanding the effects of surface roughness and slope on overland flow connectivity at the sub-grid scale can potentially improve current hydrological modeling and runoff prediction. However, little work has been conducted on quantifying these effects. This study examines the role of surface roughness on overland flow connectivity at the plot scale at different slopes. For this purpose, standard multi-Gaussian synthetic fields (6 × 6 m) with contrasting surface roughnesses, as defined by the parameters of the variogram (sill and range) of surface elevation, were used. In order to quantify the effects of soil roughness and slope on overland flow connectivity a functional connectivity indicator, so-called the Relative Surface Connection function (Antoine et al., 2009), was applied. This indicator, that represents the ratio of area connected to the outflow boundary (C) in function of the depression storage (DS), is able to capture runoff-relevant connectivity properties. Three parameters characterizing the connectivity function were used to quantify the effects of roughness and slope. These parameters are: C at DS = 0 (CDS=0), connectivity threshold (CT) and maximum depression storage (MDS). Results showed that variations on soil roughness and slope greatly affect the three parameters showing in some cases a clear relationship between structural connectivity and functional connectivity, such as between the ratio sill/range and MDS and between CDS=0 and range. This relationship, described by mathematical expressions, not only allows the quantification and comparison of the effects of soil roughness and slope in overland flow connectivity but also the prediction of these effects by the study of the variogram.

Rough surfaces: Is the dark stuff just shadow?. ;Who knows what evil lurks in the hearts of men? The shadow knows!;☆

NASA Astrophysics Data System (ADS)

Cuzzi, Jeffrey N.; Chambers, Lindsey B.; Hendrix, Amanda R.

2017-06-01

Remote observations of the surfaces of airless planetary objects are fundamental to inferring the physical structure and compositional makeup of the surface material. A number of forward models have been developed to reproduce the photometric behavior of these surfaces, based on specific, assumed structural properties such as macroscopic roughness and associated shadowing. Most work of this type is applied to geometric albedos, which are affected by complicated effects near zero phase angle that represent only a tiny fraction of the net energy reflected by the object. Other applications include parameter fits to resolved portions of some planetary surface as viewed over a range of geometries. The spherical albedo of the entire object (when it can be determined) captures the net energy balance of the particle more robustly than the geometric albedo. In most treatments involving spherical albedos, spherical albedos and particle phase functions are often treated as if they are independent, neglecting the effects of roughness. In this paper we take a different approach. We note that whatever function captures the phase angle dependence of the brightness of a realistic rough, shadowed, flat surface element relative to that of a smooth granular surface of the same material, it is manifested directly in both the integral phase function and the spherical albedo of the object. We suggest that, where broad phase angle coverage is possible, spherical albedos may be easily corrected for the effects of shadowing using observed (or assumed) phase functions, and then modeled more robustly using smooth-surface regolith radiative transfer models without further imposed (forward-modeled) shadowing corrections. Our approach attributes observed "powerlaw" phase functions of various slope (and "linear" ranges of magnitude-vs.-phase angle) to shadowing, as have others, and goes in to suggest that regolith-model-based inferences of composition based on shadow-uncorrected spherical albedos overestimate the amount of absorbing material contained in the regolith.

Rough Surfaces: Is the Dark Stuff Just Shadow?: "Who knows what evil lurks in the hearts of men? The shadow knows!"

NASA Technical Reports Server (NTRS)

Cuzzi, Jeffrey N.; Chambers, Lindsey B.; Hendrix, Amanda R.

2016-01-01

Remote observations of the surfaces of airless planetary objects are fundamental to inferring the physical structure and compositional makeup of the surface material. A number of forward models have been developed to reproduce the photometric behavior of these surfaces, based on specific, assumed structural properties such as macroscopic roughness and associated shadowing. Most work of this type is applied to geometric albedos, which are affected by complicated effects near zero phase angle that represent only a tiny fraction of the net energy reflected by the object. Other applications include parameter fits to resolved portions of some planetary surface as viewed over a range of geometries. The spherical albedo of the entire object (when it can be determined) captures the net energy balance of the particle more robustly than the geometric albedo. In most treatments involving spherical albedos, spherical albedos and particle phase functions are often treated as if they are independent, neglecting the effects of roughness. In this paper we take a different approach. We note that whatever function captures the phase angle dependence of the brightness of a realistic rough, shadowed, flat surface element relative to that of a smooth granular surface of the same material, it is manifested directly in both the integral phase function and the spherical albedo of the object. We suggest that, where broad phase angle coverage is possible, spherical albedos may be easily corrected for the effects of shadowing using observed (or assumed) phase functions, and then modeled more robustly using smooth-surface regolith radiative transfer models without further imposed (forward-modeled) shadowing corrections. Our approach attributes observed "power law" phase functions of various slope (and "linear" ranges of magnitude-vs.-phase angle) to shadowing, as have others, and goes on to suggest that regolith-model-based inferences of composition based on shadow-uncorrected spherical albedos overestimate the amount of absorbing material contained in the regolith.

Dynamic Gas Flow Effects on the ESD of Aerospace Vehicle Surfaces

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Cox, Rachel E.; Mulligan, Jaysen; Ahmed, Kareem; Wilson, Jennifer G.; Calle, Luz M.

2017-01-01

The purpose of this work is to develop a version of Paschen's Law that takes into account the flow of ambient gas past electrode surfaces. Paschen's Law does not consider the flow of gas past an aerospace vehicle, whose surfaces may be triboelectrically charged by dust or ice crystal impingement while traversing the atmosphere. The basic hypothesis of this work is that the number of electron-ion pairs created per unit distance between electrode surfaces is mitigated by the electron-ion pairs removed per unit distance by the flow of gas. The revised theoretical model must be a function of the mean velocity, v (sub xm), of the ambient gas and reduce to Paschen's law when the gas mean velocity, v (sub xm) equals 0. A new theoretical formulation of Paschen's Law, taking into account the Mach number and dynamic pressure, derived by the authors, will be discussed. This equation was evaluated by wind tunnel experimentation whose results were consistent with the model hypothesis.

Stoichiometric and Oxygen-Deficient VO2 as Versatile Hole Injection Electrode for Organic Semiconductors.

PubMed

Fu, Keke; Wang, Rongbin; Katase, Takayoshi; Ohta, Hiromichi; Koch, Norbert; Duhm, Steffen

2018-03-28

Using photoemission spectroscopy, we show that the surface electronic structure of VO 2 is determined by the temperature-dependent metal-insulator phase transition and the density of oxygen vacancies, which depends on the temperature and ultrahigh vacuum (UHV) conditions. The atomically clean and stoichiometric VO 2 surface is insulating at room temperature and features an ultrahigh work function of up to 6.7 eV. Heating in UHV just above the phase transition temperature induces the expected metallic phase, which goes in hand with the formation of oxygen defects (up to 6% in this study), but a high work function >6 eV is maintained. To demonstrate the suitability of VO 2 as hole injection contact for organic semiconductors, we investigated the energy-level alignment with the prototypical organic hole transport material N, N'-di(1-naphthyl)- N, N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine (NPB). Evidence for strong Fermi-level pinning and the associated energy-level bending in NPB is found, rendering an Ohmic contact for holes.

Nonlinear and Dissipation Characteristics of Ocean Surface Waves in Estuarine Environments

DTIC Science & Technology

2010-01-01

determines the time scale over which the interactions occur, in the manner of Hill and Foda (1998) and Jamali et al. (2003). RESULTS Contrary to...the intermediate-depth work of Hill and Foda (1998) and Jamali et al. (2003), the interactions in this wealky-dispersive, weakly-nonlinear model...occur very quickly. Figure 1 shows the amplitude of one surface wave mode and two interface mode as a function of time resulting from the analysis . We

Predictors of functional independence, quality of life, and return to work in patients with burn injuries in mainland China.

PubMed

Tang, Dan; Li-Tsang, Cecilia W P; Au, Ricky K C; Shen, Xia; Li, Kui-Cheng; Yi, Xian-Feng; Liao, Lin-Rong; Cao, Hai-Yan; Feng, Ya-Nan; Liu, Chuan-Shun

2016-01-01

Burn injury may be associated with long-term rehabilitation and disability, while research studies on the functional performance after injuries, quality of life (QOL), and abilities to return to work of burn patients are limited. These outcomes are related not just to the degree and nature of injuries, but also to the socio-economical background of the society. This study aimed to identify the factors which might affect burn patients' abilities to reintegrate back to the society based on a sample in mainland China. A retrospective study was conducted to collect data of demographic characteristics, medical data about burn injuries, physical and psychological status, and self-perceived QOL at the initial phase and upon discharge from a rehabilitation hospital, timing of rehabilitation, and duration of rehabilitation intervention. Four hundred fifteen patients with burn injuries were recruited in the study. Multiple linear regression and logistic regression were used to obtain a model to predict the functional abilities and the perceived QOL at discharge and their changes during rehabilitation, as well as the post-injury work status within 6 months after discharge. The functional performance at discharge and its change were significantly predicted by the functional abilities and QOL at the admission, duration of treatment, timing of rehabilitation, payer source, and total body surface area burned. The perceived QOL at discharge and its change were significantly predicted by the baseline QOL at admission and duration of treatment. The significant predictors of work status within 6 months post-discharge included age, education, payer source, total body surface area burned, perceived QOL, and bodily pain at admission. The present study identified a number of factors affecting the rehabilitation outcomes of people with burn injuries. Identification of these predictors may help clinicians assess the rehabilitation potential of burn survivors and assist in resource allocation. Policy makers should ensure that resources are adequate to improve the outcomes based on these factors.

Gum ghatti mediated, one pot green synthesis of optimized gold nanoparticles: Investigation of process-variables impact using Box-Behnken based statistical design.

PubMed

Alam, Md Sabir; Garg, Arun; Pottoo, Faheem Hyder; Saifullah, Mohammad Khalid; Tareq, Abu Izneid; Manzoor, Ovais; Mohsin, Mohd; Javed, Md Noushad

2017-11-01

Due to unique inherent catalytic characteristics of different size, shape and surface functionalized gold nanoparticles, their potential applications, are being explored in various fields such as drug delivery, biosensor, diagnosis and theranostics. However conventional process for synthesis of these metallic nanoparticles utilizes toxic reagents as reducing agents, additional capping agent for stability as well as surface functionalization for drug delivery purposes. Hence, in this work suitability of gum Ghatti for reducing, capping and surface functionalization during the synthesis of stable Gold nanoparticles were duly explored. Role and impact of key process variables i.e. volume of chloroauric acid solution, gum solution and temperature at their respective three different levels, as well as mechanism of formation of optimized gold nanoparticles were also investigated using Box- Behnken design. These novel synthesized optimized Gold nanoparticles were further characterized by UV spectrophotometer for its surface plasmon resonance (SPR) at around ∼530nm, dynamic light scattering (DLS) for its hydrodynamic size (112.5nm), PDI (0.222) and zeta potential (-21.3mV) while, transmission electron microscopy (TEM) further revealed surface geometry of these nanoparticles being spherical in shape. Copyright © 2017 Elsevier B.V. All rights reserved.

Shape-Specific Patterning of Polymer-Functionalized Nanoparticles

DOE PAGES

Galati, Elizabeth; Tebbe, Moritz; Querejeta-Fernández, Ana; ...

2017-05-01

Chemically and topographically patterned nanoparticles (NPs) with dimensions on the order of tens of nanometers have a diverse range of applications and are a valuable system for fundamental research. Recently, thermodynamically controlled segregation of a smooth layer of polymer ligands into pinned micelles (patches) offered an approach to nanopatterning of polymer-functionalized NPs. Control of the patch number, size, and spatial distribution on the surface of spherical NPs has been achieved, however, the role of NP shape remained elusive. Here, we report the role of NP shape, namely, the effect of the local surface curvature, on polymer segregation into surface patches.more » For polymer-functionalized metal nanocubes, we show experimentally and theoretically that the patches form preferentially on the high-curvature regions such as vertices and edges. An in situ transformation of the nanocubes into nanospheres leads to the change in the number and distribution of patches; a process that is dominated by the balance between the surface energy and the stretching energy of the polymer ligands. The experimental and theoretical results presented in this work are applicable to surface patterning of polymer-capped NPs with different shapes, which then enables the exploration of patch-directed self-assembly, as colloidal surfactants, and as templates for the synthesis of hybrid nanomaterials.« less

Wave processes in dusty plasma near the Moon’s surface

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

Morozova, T. I.; Kopnin, S. I.; Popel, S. I., E-mail: popel@iki.rssi.ru

2015-10-15

A plasma—dust system in the near-surface layer on the illuminated side of the Moon is described. The system involves photoelectrons, solar-wind electrons and ions, neutrals, and charged dust grains. Linear and nonlinear waves in the plasma near the Moon’s surface are discussed. It is noticed that the velocity distribution of photoelectrons can be represented as a superposition of two distribution functions characterized by different electron temperatures: lower energy electrons are knocked out of lunar regolith by photons with energies close to the work function of regolith, whereas higher energy electrons are knocked out by photons corresponding to the peak atmore » 10.2 eV in the solar radiation spectrum. The anisotropy of the electron velocity distribution function is distorted due to the solar wind motion with respect to photoelectrons and dust grains, which leads to the development of instability and excitation of high-frequency oscillations with frequencies in the range of Langmuir and electromagnetic waves. In addition, dust acoustic waves can be excited, e.g., near the lunar terminator. Solutions in the form of dust acoustic solitons corresponding to the parameters of the dust—plasma system in the near-surface layer of the illuminated Moon’s surface are found. Ranges of possible Mach numbers and soliton amplitudes are determined.« less

Skin friction measurements of systematically-varied roughness: Probing the role of roughness amplitude and skewness

NASA Astrophysics Data System (ADS)

Barros, Julio; Flack, Karen; Schultz, Michael

2017-11-01

Real-world engineering systems which feature either external or internal wall-bounded turbulent flow are routinely affected by surface roughness. This gives rise to performance degradation in the form of increased drag or head loss. However, at present there is no reliable means to predict these performance losses based upon the roughness topography alone. This work takes a systematic approach by generating random surface roughness in which the surface statistics are closely controlled. Skin friction and roughness function results will be presented for two groups of these rough surfaces. The first group is Gaussian (i.e. zero skewness) in which the root-mean-square roughness height (krms) is varied. The second group has a fixed krms, and the skewness is varied from approximately -1 to +1. The effect of the roughness amplitude and skewness on the skin friction will be discussed. Particular attention will be paid to the effect of these parameters on the roughness function in the transitionally-rough flow regime. For example, the role these parameters play in the monotonic or inflectional nature of the roughness function will be addressed. Future research into the details of the turbulence structure over these rough surfaces will also be outlined. Research funded by U.S. Office of Naval Research (ONR).

Surface modification and characterization of indium-tin oxide for organic light-emitting devices.

PubMed

Zhong, Z Y; Jiang, Y D

2006-10-15

In this work, we used different treatment methods (ultrasonic degreasing, hydrochloric acid treatment, and oxygen plasma) to modify the surfaces of indium-tin oxide (ITO) substrates for organic light-emitting devices. The surface properties of treated ITO substrates were studied by atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), sheet resistance, contact angle, and surface energy measurements. Experimental results show that the ITO surface properties are closely related to the treatment methods, and the oxygen plasma is more efficient than the other treatments since it brings about smoother surfaces, lower sheet resistance, higher work function, and higher surface energy and polarity of the ITO substrate. Moreover, polymer light-emitting electrochemical cells (PLECs) with differently treated ITO substrates as device electrodes were fabricated and characterized. It is found that surface treatments of ITO substrates have a certain degree of influence upon the injection current, brightness, and efficiency, but hardly upon the turn-on voltages of current injection and light emission, which are in agreement with the measured optical energy gap of the electroluminescent polymer. The oxygen plasma treatment on the ITO substrate yields the best performance of PLECs, due to the improvement of interface formation and electrical contact of the ITO substrate with the polymer blend in the PLECs.

Auger mediated positron sticking on graphene and highly oriented pyrolytic graphite

NASA Astrophysics Data System (ADS)

Chirayath, V. A.; Chrysler, M.; McDonald, A.; Lim, Z.; Shastry, K.; Gladen, R.; Fairchild, A.; Koymen, A.; Weiss, A.

Positron annihilation induced Auger electron spectroscopy (PAES) measurements on 6-8 layers graphene grown on polycrystalline copper and the measurements on a highly oriented pyrolytic graphite (HOPG) sample have indicated the presence of a bound surface state for positrons. Measurements carried out with positrons of kinetic energies lower than the electron work function for graphene or HOPG have shown emission of low energy electrons possible only through the Auger mediated positron sticking (AMPS) process. In this process the positron makes a transition from a positive energy scattering state to a bound surface state. The transition energy is coupled to a valence electron which may then have enough energy to get ejected from the sample surface. The positrons which are bound to surface state are highly localized in a direction perpendicular to surface and delocalized parallel to it which makes this process highly surface sensitive and can thus be used for characterizing graphene or graphite surfaces for open volume defects and surface impurities. The measurements have also shown an extremely large low energy tail for the C KVV Auger transition at 263eV indicative of another physical process for low energy emission. This work was supported by NSF Grant No. DMR 1508719 and DMR 1338130.

Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces.

PubMed

Leroy, Frédéric; Müller-Plathe, Florian

2015-08-04

We introduce a methodology, referred to as the dry-surface method, to calculate the work of adhesion of heterogeneous solid-liquid interfaces by molecular simulation. This method employs a straightforward thermodynamic integration approach to calculate the work of adhesion as the reversible work to turn off the attractive part of the actual solid-liquid interaction potential. It is formulated in such a way that it may be used either to evaluate the ability of force fields to reproduce reference values of the work of adhesion or to optimize force-field parameters with reference values of the work of adhesion as target quantities. The methodology is tested in the case of water on a generic model of nonpolar substrates with the structure of gold. It is validated through a quantitative comparison to phantom-wall calculations and against a previous characterization of the thermodynamics of the gold-water interface. It is found that the work of adhesion of water on nonpolar substrates is a nonlinear function of the microscopic solid-liquid interaction energy parameter. We also comment on the ability of mean-field approaches to predict the work of adhesion of water on nonpolar substrates. In addition, we discuss in detail the information on the solid-liquid interfacial thermodynamics delivered by the phantom-wall approach. We show that phantom-wall calculations yield the solid-liquid interfacial tension relative to the solid surface tension rather than the absolute solid-liquid interfacial tension as previously believed.

Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths--do we observe the mineral surface?

PubMed

Andersson, M P; Hem, C P; Schultz, L N; Nielsen, J W; Pedersen, C S; Sand, K K; Okhrimenko, D V; Johnsson, A; Stipp, S L S

2014-11-13

We have measured infrared spectra from several types of calcite: chalk, freshly cultured coccoliths produced by three species of algae, natural calcite (Iceland Spar), and two types of synthetic calcite. The most intense infrared band, the asymmetric carbonate stretch vibration, is clearly asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory for bulk calcite and several calcite surface systems allows for assignment of the infrared bands. The two peaks that make up the asymmetric carbonate stretch band come from the bulk (narrow Lorenzian) and from a combination of two effects (broad Gaussian): the surface or near surface of calcite and line broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also allowed us to quantify the amount of polysaccharides associated with the coccoliths. The amount of polysaccharides left in chalk, demonstrated to be present in other work, is below the IR detection limit, which is 0.5% by mass.

A proposed physical model for the impregnated tungsten cathode based on Auger surface studies of the Ba-O-W system

NASA Technical Reports Server (NTRS)

Forman, R.

1979-01-01

Auger spectra and work function measurements are used to study the surface reactions between tungsten surface and adsorbed layers of barium, and barium and oxygen. The barium on an impregnated tungsten cathod seems to be an intermediate state, probably a coadsorbed barium-oxygen layer on tungsten. A slightly revised version of the previously suggested (1976) impregnated tungsten cathode model is proposed. This revised model assumes that the cathode surface during life has an adsorbed surface layer of a monolayer or less of both barium and oxygen on the surface. At end of life, steep drop in electron emission and resultant cathode failure occur. Recent NASA life test results on TWT type tubes are reported and explained by the proposed model.

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

NASA Astrophysics Data System (ADS)

Goujon, Florent; Bêche, Bruno; Malfreyt, Patrice; Ghoufi, Aziz

2018-03-01

In this work, we implement for the first time the radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The efficiency of this method is then evaluated through the calculation of surface tension and coexisting properties. We show that the inclusion of tail corrections during the course of the Monte Carlo simulation impacts the coexisting and the interfacial properties. We establish that the long range corrections to the surface tension are the same order of magnitude as those obtained from planar interface. We show that the slab-based tail method does not amend the localization of the Gibbs equimolar dividing surface. Additionally, a non-monotonic behavior of surface tension is exhibited as a function of the radius of the equimolar dividing surface.

Analysis of self-assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus.

PubMed

Liu, Jun; Falke, Sven; Drobot, Bjoern; Oberthuer, Dominik; Kikhney, Alexey; Guenther, Tobias; Fahmy, Karim; Svergun, Dmitri; Betzel, Christian; Raff, Johannes

2017-01-01

The formation of stable and functional surface layers (S-layers) via self-assembly of surface-layer proteins on the cell surface is a dynamic and complex process. S-layers facilitate a number of important biological functions, e.g., providing protection and mediating selective exchange of molecules and thereby functioning as molecular sieves. Furthermore, S-layers selectively bind several metal ions including uranium, palladium, gold, and europium, some of them with high affinity. Most current research on surface layers focuses on investigating crystalline arrays of protein subunits in Archaea and bacteria. In this work, several complementary analytical techniques and methods have been applied to examine structure-function relationships and dynamics for assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus: (1) The secondary structure of the S-layer protein was analyzed by circular dichroism spectroscopy; (2) Small-angle X-ray scattering was applied to gain insights into the three-dimensional structure in solution; (3) The interaction with bivalent cations was followed by differential scanning calorimetry; (4) The dynamics and time-dependent assembly of S-layers were followed by applying dynamic light scattering; (5) The two-dimensional structure of the paracrystalline S-layer lattice was examined by atomic force microscopy. The data obtained provide essential structural insights into the mechanism of S-layer self-assembly, particularly with respect to binding of bivalent cations, i.e., Mg 2+ and Ca 2+ . Furthermore, the results obtained highlight potential applications of S-layers in the fields of micromaterials and nanobiotechnology by providing engineered or individual symmetric thin protein layers, e.g., for protective, antimicrobial, or otherwise functionalized surfaces.

AFM Study of Surface Nanobubbles on Binary Self-Assembled Monolayers on Ultraflat Gold with Identical Macroscopic Static Water Contact Angles and Different Terminal Functional Groups.

PubMed

Song, Bo; Chen, Kun; Schmittel, Michael; Schönherr, Holger

2016-11-01

All experimental findings related to surface nanobubbles, such as their pronounced stability and the striking differences of macroscopic and apparent nanoscopic contact angles, need to be addressed in any theory or model of surface nanobubbles. In this work we critically test a recent explanation of surface nanobubble stability and their consequences and contrast this with previously proposed models. In particular, we elucidated the effect of surface chemical composition of well-controlled solid-aqueous interfaces of identical roughness and defect density on the apparent nanoscopic contact angles. Expanding on a previous atomic force microscopy (AFM) study on the systematic variation of the macroscopic wettability using binary self-assembled monolayers (SAMs) on ultraflat template stripped gold (TSG), we assessed here the effect of different surface chemical composition for macroscopically identical static water contact angles. SAMs on TSG with a constant macroscopic water contact angle of 81 ± 2° were obtained by coadsorption of a methyl-terminated thiol and a second thiol with different terminal functional groups, including hydroxy, amino, and carboxylic acid groups. In addition, surface nanobubbles formed by entrainment of air on SAMs of a bromoisobutyrate-terminated thiol were analyzed by AFM. Despite the widely differing surface potentials and different functionality, such as hydrogen bond acceptor or donor, and different dipole moments and polarizability, the nanoscopic contact angles (measured through the condensed phase and corrected for AFM tip broadening effects) were found to be 145 ± 10° for all surfaces. Hence, different chemical functionalities at identical macroscopic static water contact angle do not noticeably influence the apparent nanoscopic contact angle of surface nanobubbles. This universal contact angle is in agreement with recent models that rely on contact line pinning and the equilibrium of gas outflux due to the Laplace pressure and gas influx due to gas oversaturation in the aqueous medium.

Work Function Engineering of Graphene

PubMed Central

Garg, Rajni; Dutta, Naba K.; Roy Choudhury, Namita

2014-01-01

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities. PMID:28344223

Work Function Engineering of Graphene.

PubMed

Garg, Rajni; Dutta, Naba K; Choudhury, Namita Roy

2014-04-03

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities.

Comparison of polynomial approximations and artificial neural nets for response surfaces in engineering optimization

NASA Technical Reports Server (NTRS)

Carpenter, William C.

1991-01-01

Engineering optimization problems involve minimizing some function subject to constraints. In areas such as aircraft optimization, the constraint equations may be from numerous disciplines such as transfer of information between these disciplines and the optimization algorithm. They are also suited to problems which may require numerous re-optimizations such as in multi-objective function optimization or to problems where the design space contains numerous local minima, thus requiring repeated optimizations from different initial designs. Their use has been limited, however, by the fact that development of response surfaces randomly selected or preselected points in the design space. Thus, they have been thought to be inefficient compared to algorithms to the optimum solution. A development has taken place in the last several years which may effect the desirability of using response surfaces. It may be possible that artificial neural nets are more efficient in developing response surfaces than polynomial approximations which have been used in the past. This development is the concern of the work.

CH-π Interaction Driven Macroscopic Property Transition on Smart Polymer Surface.

PubMed

Li, Minmin; Qing, Guangyan; Xiong, Yuting; Lai, Yuekun; Sun, Taolei

2015-10-29

Life systems have evolved to utilize weak noncovalent interactions, particularly CH-π interaction, to achieve various biofunctions, for example cellular communication, immune response, and protein folding. However, for artificial materials, it remains a great challenge to recognize such weak interaction, further transform it into tunable macroscopic properties and realize special functions. Here we integrate monosaccharide-based CH-π receptor capable of recognizing aromatic peptides into a smart polymer with three-component "Recognition-Mediating-Function" design, and report the CH-π interaction driven surface property switching on smart polymer film, including wettability, adhesion, viscoelasticity and stiffness. Detailed studies indicate that, the CH-π interaction induces the complexation between saccharide unit and aromatic peptide, which breaks the initial amphiphilic balance of the polymer network, resulting in contraction-swelling conformational transition for polymer chains and subsequent dramatic switching in surface properties. This work not only presents a new approach to control the surface property of materials, but also points to a broader research prospect on CH-π interaction at a macroscopic level.

New surface radiolabeling schemes of super paramagnetic iron oxide nanoparticles (SPIONs) for biodistribution studies.

PubMed

Nallathamby, Prakash D; Mortensen, Ninell P; Palko, Heather A; Malfatti, Mike; Smith, Catherine; Sonnett, James; Doktycz, Mitchel J; Gu, Baohua; Roeder, Ryan K; Wang, Wei; Retterer, Scott T

2015-04-21

Nanomaterial based drug delivery systems allow for the independent tuning of the surface chemical and physical properties that affect their biodistribution in vivo and the therapeutic payloads that they are intended to deliver. Additionally, the added therapeutic and diagnostic value of their inherent material properties often provides extra functionality. Iron based nanomaterials with their magnetic properties and easily tailorable surface chemistry are of particular interest as model systems. In this study the core radius of the iron oxide nanoparticles (NPs) was 14.08 ± 3.92 nm while the hydrodynamic radius of the NPs, as determined by Dynamic Light Scattering (DLS), was between 90-110 nm. In this study, different approaches were explored to create radiolabeled NPs that are stable in solution. The NPs were functionalized with polycarboxylate or polyamine surface functional groups. Polycarboxylate functionalized NPs had a zeta potential of -35 mV and polyamine functionalized NPs had a zeta potential of +40 mV. The polycarboxylate functionalized NPs were chosen for in vivo biodistribution studies and hence were radiolabeled with (14)C, with a final activity of 0.097 nCi mg(-1) of NPs. In chronic studies, the biodistribution profile is tracked using low level radiolabeled proxies of the nanoparticles of interest. Conventionally, these radiolabeled proxies are chemically similar but not chemically identical to the non-radiolabeled NPs of interest. This study is novel as different approaches were explored to create radiolabeled NPs that are stable, possess a hydrodynamic radius of <100 nm and most importantly they exhibit an identical surface chemical functionality as their non-radiolabeled counterparts. Identical chemical functionality of the radiolabeled probes to the non-radiolabeled probes was an important consideration to generate statistically similar biodistribution data sets using multiple imaging and detection techniques. The radiolabeling approach described here is applicable to the synthesis of a large class of nanomaterials with multiple core and surface functionalities. This work combined with the biodistribution data suggests that the radiolabeling schemes carried out in this study have broad implications for use in pharmacokinetic studies for a variety of nanomaterials.

New surface radiolabeling schemes of super paramagnetic iron oxide nanoparticles (SPIONs) for biodistribution studies†

PubMed Central

Nallathamby, Prakash D.; Mortensen, Ninell P.; Palko, Heather A.; Malfatti, Mike; Smith, Catherine; Sonnett, James; Doktycz, Mitchel J.; Gu, Baohua; Roeder, Ryan K.; Wang, Wei; Retterer, Scott T.

2016-01-01

Nanomaterial based drug delivery systems allow for the independent tuning of the surface chemical and physical properties that affect their biodistribution in vivo and the therapeutic payloads that they are intended to deliver. Additionally, the added therapeutic and diagnostic value of their inherent material properties often provides extra functionality. Iron based nanomaterials with their magnetic properties and easily tailorable surface chemistry are of particular interest as model systems. In this study the core radius of the iron oxide nanoparticles (NPs) was 14.08 ± 3.92 nm while the hydrodynamic radius of the NPs, as determined by Dynamic Light Scattering (DLS), was between 90–110 nm. In this study, different approaches were explored to create radiolabeled NPs that are stable in solution. The NPs were functionalized with polycarboxylate or polyamine surface functional groups. Polycarboxylate functionalized NPs had a zeta potential of –35 mV and polyamine functionalized NPs had a zeta potential of +40 mV. The polycarboxylate functionalized NPs were chosen for in vivo biodistribution studies and hence were radiolabeled with 14C, with a final activity of 0.097 nCi mg–1 of NPs. In chronic studies, the biodistribution profile is tracked using low-level radiolabeled proxies of the nanoparticles of interest. Conventionally, these radiolabeled proxies are chemically similar but not chemically identical to the non-radiolabeled NPs of interest. This study is novel as different approaches were explored to create radiolabeled NPs that are stable, possess a hydrodynamic radius of <100 nm and most importantly they exhibit an identical surface chemical functionality as their non-radiolabeled counterparts. Identical chemical functionality of the radiolabeled probes to the non-radiolabeled probes was an important consideration to generate statistically similar biodistribution data sets using multiple imaging and detection techniques. The radiolabeling approach described here is applicable to the synthesis of a large class of nanomaterials with multiple core and surface functionalities. This work combined with the biodistribution data suggests that the radiolabeling schemes carried out in this study have broad implications for use in pharmacokinetic studies for a variety of nanomaterials. PMID:25790032

New Surface Radiolabeling Schemes of Super Paramagnetic Iron Oxide Nanoparticles (SPIONs) for Biodistribution Studies

DOE PAGES

Nallathamby, Prakash D.; Mortensen, Ninell P.; Palko, Heather A.; ...

2015-03-02

Nanomaterial based drug delivery systems allow for the independent tuning of the surface chemical and physical properties that affect their biodistribution in vivo and the therapeutic payloads that they are intended to deliver. Additionally, the added therapeutic and diagnostic value of their inherent material properties often provides extra functionality. Iron based nanomaterials with their magnetic properties and 10 easily tailorable surface chemistry are of particular interest as model systems. In this study the core radius of the iron oxide nanoparticles (NPs) was 14.08 3.92 nm while the hydrodynamic radius of the NPs, as determined by Dynamic Light Scattering (DLS), wasmore » between 90 110 nm. In this study, different approaches were explored to create radiolabeled NPs that are stable in solution. The NPs were functionalized with polycarboxylate or polyamine surface functional groups. Polycarboxylate 15 functionalized NPs had a zeta potential of -35 mV and polyamine functionalized NPs had a zeta potential of +40 mV. The polycarboxylate functionalized NPs were chosen for in vivo biodistribution studies and hence were radiolabeled with 14C, with a final activity of 0.097 nCi/mg -1 of NPs. In chronic studies, the biodistribution profile is tracked using low level radiolabeled proxies of the nanoparticles of interest. Conventionally, these radiolabeled proxies are chemically similar but not chemically identical to the non-20 radiolabeled NPs of interest. This study is novel as different approaches were explored to create radiolabeled NPs that are stable, possess a hydrodynamic radius of <100 nm and most importantly they exhibit an identical surface chemical functionality as their non-radiolabeled counterparts. Identical chemical functionality of the radiolabeled probes to the non-radiolabeled probes was an important consideration to generate statistically similar biodistribution data sets using multiple imaging and 25 detection techniques. The radiolabeling approach described here is applicable to the synthesis of a large class of nanomaterials with multiple core and surface functionalities. This work combined with the biodistribution data suggests that the radiolabeling schemes carried out in this study have broad implications for use in pharmacokinetic studies for a variety of nanomaterials.« less

Influence of additive laser manufacturing parameters on surface using density of partially melted particles

NASA Astrophysics Data System (ADS)

Rosa, Benoit; Brient, Antoine; Samper, Serge; Hascoët, Jean-Yves

2016-12-01

Mastering the additive laser manufacturing surface is a real challenge and would allow functional surfaces to be obtained without finishing. Direct Metal Deposition (DMD) surfaces are composed by directional and chaotic textures that are directly linked to the process principles. The aim of this work is to obtain surface topographies by mastering the operating process parameters. Based on experimental investigation, the influence of operating parameters on the surface finish has been modeled. Topography parameters and multi-scale analysis have been used in order to characterize the DMD obtained surfaces. This study also proposes a methodology to characterize DMD chaotic texture through topography filtering and 3D image treatment. In parallel, a new parameter is proposed: density of particles (D p). Finally, this study proposes a regression modeling between process parameters and density of particles parameter.

Improvement of Interaction in a Composite Structure by Using a Sol-Gel Functional Coating on Carbon Fibers.

PubMed

Szczurek, Anna; Barcikowski, Michał; Leluk, Karol; Babiarczuk, Bartosz; Kaleta, Jerzy; Krzak, Justyna

2017-08-25

The modification of carbon fibers for improving adhesion between fibers and an epoxy resin in composite materials has become the focus of attention. In this work the carbon fiber coating process has been devised in a way preventing the stiffening and clumping of fibers. To improve interactions between coated fibers and a resin in composites, four types of silica coatings with different organic functional groups (3-aminopropyl-coating 1, 3-mercaptopropyl-coating 2, 2-(3,4-epoxycyclohexyl) ethyl-coating 3, methyl-coating 4) were obtained. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) were used to distinguish the changes of a carbon fibers surface after coating deposition. The thickness of the obtained coatings, including the diversity of thickness, was determined by transmission electron microscopy (TEM). The increase in surface free energy (SFE) of modified fibers, including the distinction between the polar and dispersive parts, was examined by wettability measurements using a tensometric test. The developed coating preparation process allowed to cover fibers separately with nanoscale silica layers, which changed their morphology. The introduction of organic functional groups resulted in surface free energy changes, especially an increase in specific polar surface energy components.

Improvement of Interaction in a Composite Structure by Using a Sol-Gel Functional Coating on Carbon Fibers

PubMed Central

Barcikowski, Michał; Leluk, Karol; Babiarczuk, Bartosz; Kaleta, Jerzy

2017-01-01

The modification of carbon fibers for improving adhesion between fibers and an epoxy resin in composite materials has become the focus of attention. In this work the carbon fiber coating process has been devised in a way preventing the stiffening and clumping of fibers. To improve interactions between coated fibers and a resin in composites, four types of silica coatings with different organic functional groups (3-aminopropyl–coating 1, 3-mercaptopropyl–coating 2, 2-(3,4-epoxycyclohexyl) ethyl–coating 3, methyl–coating 4) were obtained. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) were used to distinguish the changes of a carbon fibers surface after coating deposition. The thickness of the obtained coatings, including the diversity of thickness, was determined by transmission electron microscopy (TEM). The increase in surface free energy (SFE) of modified fibers, including the distinction between the polar and dispersive parts, was examined by wettability measurements using a tensometric test. The developed coating preparation process allowed to cover fibers separately with nanoscale silica layers, which changed their morphology. The introduction of organic functional groups resulted in surface free energy changes, especially an increase in specific polar surface energy components. PMID:28841187

Secondary electron emission yield dependence on the Fermi level in Silicon

NASA Astrophysics Data System (ADS)

Urrabazo, David; Goeckner, Matthew; Overzet, Lawrence

2013-09-01

Secondary Electron Emission (SEE) by ion bombardment plays a key role in determining the properties of many plasmas. As a result, significant efforts have been expended to control the SEE coefficient (increasing or decreasing it) by tailoring the electron work function of surfaces. A few recent publications point to the possibility of controlling the SEE coefficient of semiconductor surfaces in real time through controlling the numbers of electrons in the conduction band near the surface. Large control over the plasma was achieved by injecting electrons into the semiconductor just under the cathode surface via a subsurface PN junction. The hypothesis was that SEE is dependent on the numbers of electrons in the conduction band near the surface (which is related to the position of the Fermi level near the surface). We are testing the validity of this hypothesis. We have begun fundamental ion beam studies to explore this possible dependence of SEE on the Fermi energy level using Si. Various doping levels and dopants are being evaluated and the results of these tests will be presented. This work was supported in part by US Dept. of Energy. Acknowledgement to Dr. L. Raja at UT Austin.

On the hydration of subnanometric antifouling organosilane adlayers: a molecular dynamics simulation.

PubMed

Sheikh, Sonia; Blaszykowski, Christophe; Nolan, Robert; Thompson, Damien; Thompson, Michael

2015-01-01

The connection between antifouling and surface hydration is a fascinating but daunting question to answer. Herein, we use molecular dynamics (MD) computer simulations to gain further insight into the role of surface functionalities in the molecular-level structuration of water (surface kosmotropicity)--within and atop subnanometric organosilane adlayers that were shown in previous experimental work to display varied antifouling behavior. Our simulations support the hypothesized intimate link between surface hydration and antifouling, in particular the importance of both internal and interfacial hydrophilicity and kosmotropicity. The antifouling mechanism is also discussed in terms of surface dehydration energy and water dynamicity (lability and mobility), notably the crucial requirement for clustered water molecules to remain tightly bound for extensive periods of time--i.e. exhibit slow exchange dynamics. A substrate effect on surface hydration, which would also participate in endowing antifouling adlayers with hydrogel-like characteristics, is also proposed. In contrast, the role of adlayer flexibility, if any, is assigned a secondary role in these ultrathin structures made of short building blocks. The conclusions from this work are well in line with those previously drawn in the literature. Copyright © 2014 Elsevier Inc. All rights reserved.

An atomic-scale and high efficiency finishing method of zirconia ceramics by using magnetorheological finishing

NASA Astrophysics Data System (ADS)

Luo, Hu; Guo, Meijian; Yin, Shaohui; Chen, Fengjun; Huang, Shuai; Lu, Ange; Guo, Yuanfan

2018-06-01

Zirconia ceramics is a valuable crucial material for fabricating functional components applied in aerospace, biology, precision machinery, military industry and other fields. However, the properties of its high brittleness and high hardness could seriously reduce its finishing efficiency and surface quality by conventional processing technology. In this work, we present a high efficiency and high-quality finishing process by using magnetorheological finishing (MRF), which employs the permanent magnetic yoke with straight air gap as excitation unit. The sub-nanoscale surface roughness and damage free surface can be obtained after magnetorheological finishing. The XRD results and SEM morphologies confirmed that the mechanical shear removal with ductile modes are the dominant material removal mechanism for the magnetorheological finishing of zirconia ceramic. With the developed experimental apparatus, the effects of workpiece speed, trough speed and work gap on material removal rate and surface roughness were systematically investigated. Zirconia ceramics finished to ultra-smooth surface with surface roughness less than Ra 1 nm was repeatedly achieved during the parametric experiments. Additionally, the highest material removal rate exceeded 1 mg/min when using diamond as an abrasive particle. Magnetorheological finishing promises to be an adaptable and efficient method for zirconia ceramics finishing.

High-speed ethanol micro-droplet impact on a solid surface

NASA Astrophysics Data System (ADS)

Fujita, Yuta; Kiyama, Akihito; Tagawa, Yoshiyuki

2016-11-01

Recently, droplet impact draws great attention in the fluid mechanics. In previous work, micro-droplet impact on a solid surface at velocities up to 100 m s-1 was studied. However the study was only on water micro-droplets. In this study, we experimentally investigate high-speed impact of ethanol micro-droplets in order to confirm the feature about maximum spreading radius with another liquid. A droplet is generated from a laser-induced high-speed liquid jet. The diameter of droplets is around 80 μm and the velocity is larger than 30 m s-1. The surface tension of ethanol is 22.4 mNm-1 and density is 789 kgm-3. Weber number ranges We >1000. By using a high-speed camera, we investigate the deformation of droplets as a function of Weber number. This work was supported by JSPS KAKENHI Grant Number JP26709007.

Single-layer graphdiyne-covered Pt(111) surface: improved catalysis confined under two-dimensional overlayer

NASA Astrophysics Data System (ADS)

Chen, Xi; Lin, Zheng-Zhe

2018-05-01

In recent years, two-dimensional confined catalysis, i.e., the enhanced catalytic reactions in confined space between metal surface and two-dimensional overlayer, makes a hit and opens up a new way to enhance the performance of catalysts. In this work, graphdiyne overlayer was proposed as a more excellent material than graphene or hexagonal boron nitride for two-dimensional confined catalysis on Pt(111) surface. Density functional theory calculations revealed the superiority of graphdiyne overlayer originates from the steric hindrance effect which increases the catalytic ability and lowers the reaction barriers. Moreover, with the big triangle holes as natural gas tunnels, graphdiyne possesses higher efficiency for the transit of gaseous reactants and products than graphene or hexagonal boron nitride. The results in this work would benefit future development of two-dimensional confined catalysis. [Figure not available: see fulltext.

Qualitative breakdown of the unrestricted Hartree-Fock energy

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

Mori-Sánchez, Paula, E-mail: paula.mori@uam.es; Cohen, Aron J., E-mail: ajc54@cam.ac.uk

2014-10-28

The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer point, leading to a discontinuous derivative in the potential energy surface and incorrect spin density. However, this is generally not considered as a major drawback. In this work, we present a set of two electron molecules which magnify the problem of symmetry breaking and lead to drastically incorrect potential energy surfaces with UHF. These molecules also fail with unrestricted density-functional calculations where a functional suchmore » as B3LYP gives both symmetry breaking and an unphysically low energy due to the delocalization error. The implications for density functional theory are also discussed.« less

Surface modification of polymeric foams for oil spills remediation.

PubMed

Pinto, Javier; Athanassiou, Athanassia; Fragouli, Despina

2018-01-15

In the last decade, a continuous increasing research activity is focused on the surface functionalization of polymeric porous materials for the efficient removal of oil contaminants from water. This work reviews the most significant recent studies on the functionalization of polyurethane and melamine foams, materials commonly reported for oil-water separation applications. After the identification of the key features of the foams required to optimize their oil removal performance, a wide variety of physicochemical treatments are described together with their effect on the oil absorption selectivity and oil absorption capacity, both critical parameters for the application of the foams in the remediation of oil spills. The efficiencies of the different functionalization processes on the same type of foams are compared, determining the main advantages and potentialities of each treatment and remediation procedure. Copyright © 2017 Elsevier Ltd. All rights reserved.

A Proposed In Vitro Method to Assess Effects of Inhaled Particles on Lung Surfactant Function.

PubMed

Sørli, Jorid B; Da Silva, Emilie; Bäckman, Per; Levin, Marcus; Thomsen, Birthe L; Koponen, Ismo K; Larsen, Søren T

2016-03-01

The lung surfactant (LS) lining is a thin liquid film covering the air-liquid interface of the respiratory tract. LS reduces surface tension, enabling lung surface expansion and contraction with minimal work during respiration. Disruption of surface tension is believed to play a key role in severe lung conditions. Inhalation of aerosols that interfere with the LS may induce a toxic response and, as a part of the safety assessment of chemicals and inhaled medicines, it may be relevant to study their impact on LS function. Here, we present a novel in vitro method, based on the constrained drop surfactometer, to study LS functionality after aerosol exposure. The applicability of the method was investigated using three inhaled asthma medicines, micronized lactose, a pharmaceutical excipient used in inhaled medication, and micronized albumin, a known inhibitor of surfactant function. The surfactometer was modified to allow particles mixed in air to flow through the chamber holding the surfactant drop. The deposited dose was measured with a custom-built quartz crystal microbalance. The alterations allowed the study of continuously increasing quantified doses of particles, allowing determination of the dose of particles that affects the LS function. The tested pharmaceuticals did not inhibit the function of a model LS even at extreme doses--neither did lactose. Micronized albumin, however, impaired surfactant function. The method can discriminate between safe inhaled aerosols--as exemplified by the approved inhaled medicines and the pharmaceutical excipient lactose--and albumin known to impair lung functionality by inhibiting LS function.

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

Goto, Tetsuya; Matsuoka, Takaaki; Ohmi, Tadahiro

Novel magnetron-sputtering equipment, called rotation magnet sputtering (ROT-MS), was developed to overcome various disadvantages of current magnetron-sputtering equipment. Disadvantages include (1) very low target utilization of less than 20%, (2) difficulty in obtaining uniform deposition on the substrate, and (3) charge-up damages and ion-bombardment-induced damages resulting from very high electron temperature (>3 eV) and that the substrate is set at the plasma excitation region. In ROT-MS, a number of moving high-density plasma loops are excited on the target surface by rotating helical magnets, resulting in very high target utilization with uniform target erosion and uniform deposition on the substrate. Thismore » excellent performance can be principally maintained even if equipment size increases for very large-substrate deposition. Because strong horizontal magnetic fields (>0.05 T) are produced within a very limited region just at the target surface, very low electron-temperature plasmas (<2.5 eV for Ar plasma and <1 eV for direct-current-excited Xe plasma) are excited at the very limited region adjacent to the target surface with a combination of grounded plate closely mounted on the strong magnetic field region. Consequently, the authors can establish charge-up damage-free and ion-bombardment-induced damage-free processes. ROT-MS has been applied for thin-film formation of LaB{sub 6}, which is well known as a stable, low-work-function bulk-crystal material for electron emissions. The work function of the LaB{sub 6} film decreased to 2.8 eV due to enhanced (100)-orientation crystallinity and reduced resistivity realized by adjusting the flux of low-energy bombarding ions impinging on the depositing surface, which work very efficiently, improving the performance of the electron emission devices.« less

Polyethylene imine/graphene oxide layer-by-layer surface functionalization for significantly improved limit of detection and binding kinetics of immunoassays on acrylate surfaces.

PubMed

Miyazaki, Celina M; Mishra, Rohit; Kinahan, David J; Ferreira, Marystela; Ducrée, Jens

2017-10-01

Antibody immobilization on polymeric substrates is a key manufacturing step for microfluidic devices that implement sample-to-answer automation of immunoassays. In this work, a simple and versatile method to bio-functionalize poly(methylmethacrylate) (PMMA), a common material of such "Lab-on-a-Chip" systems, is proposed; using the Layer-by-Layer (LbL) technique, we assemble nanostructured thin films of poly(ethylene imine) (PEI) and graphene oxide (GO). The wettability of PMMA surfaces was significantly augmented by the surface treatment with (PEI/GO) 5 film, with an 81% reduction of the contact angle, while the surface roughness increased by 600%, thus clearly enhancing wettability and antibody binding capacity. When applied to enzyme-linked immunosorbent assays (ELISAs), the limit of detection of PMMA surface was notably improved from 340pgmL -1 on commercial grade polystyrene (PS) and 230pgmL -1 on plain PMMA surfaces to 130pgmL -1 on (PEI/GO) 5 treated PMMA. Furthermore, the accelerated antibody adsorption kinetics on the LbL films of GO allowed to substantially shorten incubation times, e.g. for anti-rat IgG adsorption from 2h down to 15min on conventional and treated surfaces, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

Functionalization of nanomaterial surfaces for light-harvesting and nanotoxicology applications

NASA Astrophysics Data System (ADS)

Putans, Becca Anne

Due to their unique reactivity and properties, nanomaterials are being used in many industrial and consumer products and applications. One area of particular interest to the work presented here is the harvesting of solar energy for electricity. Dye-sensitized solar cells (DSSCs) are reaching efficiencies where they are becoming viable options for consumer use. A nanoparticle film of metal oxides is used as a coating on one electrode to effectively separate charge carriers and move them through the external circuit to do work. The most commonly used materials for DSSCs are Ru based dyes and TiO2. In this work we have developed a new surface functionalization method that will allow for the use of other, more earth-abundant materials, such as Cu(I). This is accomplished by first attaching a "building-block" ligand to the metal oxide surface and then creating the rest of the light-harvester in situ. The on-surface assembly allows for regeneration of the photo-active molecule on the surface and eliminates the need to synthesize the full light absorbing complex with a binding group that will attach to the metal oxide. Nanoparticles are also being used in consumer products such as food, cosmetics, and clothing. These materials will inevitably end up in the environment and coming into contact with biological organisms, however, their toxicological effects are widely disputed. Some studies have shown that nanoparticles induce a toxic response in model organisms, while other studies show that the capping ligand around the particle is what is inducing this response. In this work we have developed a library of ligands that can be used on two model systems, gold and diamond, where we only manipulate one variable at a time. The ligands have a modular head group that allows for control of charge while keeping the backbone structure the same. In this way we will be able to tease out which variable has the most influence over biological interaction, the properties of the core material, or the properties of the ligand shell.

Boosting surface charge-transfer doping efficiency and robustness of diamond with WO3 and ReO3

NASA Astrophysics Data System (ADS)

Tordjman, Moshe; Weinfeld, Kamira; Kalish, Rafi

2017-09-01

An advanced charge-transfer yield is demonstrated by employing single monolayers of transition-metal oxides—tungsten trioxide (WO3) and rhenium trioxide (ReO3)—deposited on the hydrogenated diamond surface, resulting in improved p-type sheet conductivity and thermal stability. Surface conductivities, as determined by Hall effect measurements as a function of temperature for WO3, yield a record sheet hole carrier concentration value of up to 2.52 × 1014 cm-2 at room temperature for only a few monolayers of coverage. Transfer doping with ReO3 exhibits a consistent narrow sheet carrier concentration value of around 3 × 1013 cm-2, exhibiting a thermal stability of up to 450 °C. This enhanced conductivity and temperature robustness exceed those reported for previously exposed surface electron acceptor materials used so far on a diamond surface. X-ray photoelectron spectroscopy measurements of the C1s core level shift as a function of WO3 and ReO3 layer thicknesses are used to determine the respective increase in surface band bending of the accumulation layers, leading to a different sub-surface two-dimensional hole gas formation efficiency in both cases. This substantial difference in charge-exchange efficiency is unexpected since both surface acceptors have very close work functions. Consequently, these results lead us to consider additional factors influencing the transfer doping mechanism. Transfer doping with WO3 reveals the highest yet reported transfer doping efficiency per minimal surface acceptor coverage. This improved surface conductivity performance and thermal stability will promote the realization of 2D diamond-based electronic devices facing process fabrication challenges.

Reconstruction of Energy Surfaces from Friction Force Microscopy Measurements with the Jarzynski Equality

NASA Astrophysics Data System (ADS)

Berkovich, Ronen; Klafter, Joseph; Urbakh, Michael

Free energy is one of the most fundamental thermodynamic functions, determining relative phase stability and serving as a generating function for other thermodynamic quantities. The calculation of free energies is a challenging enterprise. In equilibrium statistical mechanics, the free energy is related to the canonical partition function. The partition function itself involves integrations over all degrees of freedom in the system and, in most cases, cannot be easily calculated directly. In 1997, Jarzynski proved a remarkable equality that allows computing the equilibrium free-energy difference between two states from the probability distribution of the nonequilibrium work done on the system to switch between the two states. The Jarzynski equality provides a powerful free-energy difference estimator from a set of irreversible experiments. This method is closely related to free-energy perturbation approach, which is also a computational technique for estimating free-energy differences. The ability to map potential profiles and topologies is of major significance to areas as diverse as biological recognition and nanoscale friction. This capability has been demonstrated for frictional studies where a force between the tip of the scanning force microscope and the surface is probed. The surface free-energy corrugation produces a detectable friction forces. Thus, friction force microscopy (FFM) should be able to discriminate between energetically different areas on the probed surface. Here, we apply the Jarzynski equality for the analysis of FFM measurements and thus obtain a variation of the free energy along a surface.

The Physics of Pollen and Spore Rebound from Plant Surfaces.

NASA Astrophysics Data System (ADS)

Paw U, Kyaw Tha

1980-12-01

The problem of particle rebound from plant surfaces has been examined. Particle rebound is a component of net deposition; the other components are reentrainment and impingement. I carried out several sets of wind tunnel experiments to examine the nature of rebound, reentrainment and impingement. Quantitative and qualitative analyses were carried out on the data. A simple computer model was created to predict particle deposition in wind tunnel conditions. My work confirms that rebound is an important process in the wind tunnel, and implies the existence of a process I call 'rebound/reentrainment'. I tested several major hypotheses. The first was that biological materials exhibit the same physical rebound characteristics as artificial materials. The second was that particles rebound in a manner predicted by Dahneke's (1971, 1975) theory. The third was that rebound is a dominant component of net deposition. The fourth was that surface characteristics may seriously influence rebound. I carried out my experiments in a low-speed wind tunnel. For surfaces I used glass and the leaves of tulip poplar (Liriodendron tulipifera), Coleus (Coleus blumeii) and American elm (Ulmus americana). For particles I used glass microbeads, lycopodium spores (Lycopodium spp.), and ragweed pollen (Ambrosia trifida). Four main sets of experiments were carried out. I examined rebound, as a function of particle speed, of particles impinging upon leaf surfaces, reentrainment of spores and pollen as a function of wind speed and time, net deposition, as a function of wind speed, and adhesion of pollen and spores to the leaf surfaces. From these experiments I concluded that in general, pollen and spore rebound can be described well by Dahneke's (1971, 1975) theory. Particle differences are far more significant than surface differences in the rebound process. I postulate the existence of rebound/reentrainment when particles impinge on surfaces with tangential fluid flow present. Particles will bounce initially, be drawn back to the surface, but if the fluid flow is sufficiently strong, the particles will be reentrained. Rebound processes, if they are defined to include rebound and rebound/reentrainment, are generally more important than reentrainment in limiting net deposition. I used experimental and theoretical work to form a simple net deposition model for large particles in wind tunnel flow. Further development of similar models is necessary for more accurate results, and for linkage to macroscale deposition and transport models.

Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

PubMed Central

Chen, Xuemei; Weibel, Justin A.; Garimella, Suresh V.

2015-01-01

Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol droplet not only evaporates faster, but also inhibits Cassie-to-Wenzel wetting transitions on surfaces with certain geometries. We use an interfacial energy-based description of the system, including the transition energy barrier and triple line energy, to explain the underlying transition mechanism and behaviour observed. Suppression of the wetting transition during evaporation of droplets provides an important metric for evaluating the robustness of omniphobic surfaces requiring such functionality. PMID:26603940

Surface studies on scandate cathodes and synthesized scandates

NASA Technical Reports Server (NTRS)

Lesny, Gary; Forman, Ralph

1990-01-01

Auger, ESCA, electron emission, evaporation, and desorption measurements were made on three different types of scandate surfaces. They are: (1) an impregnated top layer scandate cathode, (2) an unimpregnated top layer scandate cathode with a deposited barium or barium oxide adsorbate surface layer, and (3) a synthesized scandate surface, which replicates a scandate cathode surface. The purpose of these experiments was to determine the role that Sc2O3 plays in making the scandate cathode a more copious electron emitter than the conventional impregnated-type cathode. The synthesized scandate surface experiments consisted of depositing multilayer scandium on a tungsten surface, oxidizing the scandium, and then depositing either Ba or BaO on the scandium oxide surface. The results of these measurements showed that the low work function portions of the thin-film scandate cathode are where the Sc2O3 is the substrate and BaO is the adsorbate.

Profiling and functional classification of esterases in olive (Olea europaea) pollen during germination

PubMed Central

Rejón, Juan D.; Zienkiewicz, Agnieszka; Rodríguez-García, María Isabel; Castro, Antonio J.

2012-01-01

Background and Aims A pollen grain contains a number of esterases, many of which are released upon contact with the stigma surface. However, the identity and function of most of these esterases remain unknown. In this work, esterases from olive pollen during its germination were identifided and functionally characterized. Methods The esterolytic capacity of olive (Olea europaea) pollen was examined using in vitro and in-gel enzymatic assays with different enzyme substrates. The functional analysis of pollen esterases was achieved by inhibition assays by using specific inhibitors. The cellular localization of esterase activities was performed using histochemical methods. Key Results Olive pollen showed high levels of non-specific esterase activity, which remained steady after hydration and germination. Up to 20 esterolytic bands were identified on polyacrylamide gels. All the inhibitors decreased pollen germinability, but only diisopropyl fluorophosphate (DIFP) hampered pollen tube growth. Non-specific esterase activity is localized on the surface of oil bodies (OBs) and small vesicles, in the pollen intine and in the callose layer of the pollen tube wall. Acetylcholinesterase (AChE) activity was mostly observed in the apertures, exine and pollen coat, and attached to the pollen tube wall surface and to small cytoplasmic vesicles. Conclusions In this work, for the first time a systematic functional characterization of esterase enzymes in pollen from a plant species with wet stigma has been carried out. Olive pollen esterases belong to four different functional groups: carboxylesterases, acetylesterases, AChEs and lipases. The cellular localization of esterase activity indicates that the intine is a putative storage site for esterolytic enzymes in olive pollen. Based on inhibition assays and cellular localization of enzymatic activities, it can be concluded that these enzymes are likely to be involved in pollen germination, and pollen tube growth and penetration of the stigma. PMID:22922586

Mechanochemical activation and gallium and indiaarsenides surface catalycity

NASA Astrophysics Data System (ADS)

Kirovskaya, I. A.; Mironova, E. V.; Umansky, I. V.; Brueva, O. Yu; Murashova, A. O.; Yureva, A. V.

2018-01-01

The present work has been carried out in terms of determining the possibilities for a clearer identification of the active sites nature, intermediate surface compounds nature, functional groups during adsorption and catalysis, activation of the diamond-like semiconductors surface (in particular, the AIIIBV type) based on mechanochemical studies of the “reaction medium (H2O, iso-C3H7OH) - dispersible semiconductor (GaAs, InAs)” systems. As a result, according to the read kinetic curves of dispersion in water, both acidification and alkalinization of the medium have been established and explained; increased activity of the newly formed surface has been noted; intermediate surface compounds, functional groups appearing on the real surface and under H2O adsorption conditions, adsorption and catalytic decomposition of iso-C3H7OH have been found (with explanation of the origin). The unconcealed role of coordinatively unsaturated atoms as active sites of these processes has been shown; the relative catalytic activity of the semiconductors studied has been evaluated. Practical recommendations on the preferred use of gallium arsenide in semiconductor gas analysis and semiconductor catalysis have been given in literature searches, great care should be taken in constructing both.

Energy transfer between surface-immobilized light-harvesting chlorophyll a/b complex (LHCII) studied by surface plasmon field-enhanced fluorescence spectroscopy (SPFS).

PubMed

Lauterbach, Rolf; Liu, Jing; Knoll, Wolfgang; Paulsen, Harald

2010-11-16

The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants can be viewed as a protein scaffold binding and positioning a large number of pigment molecules that combines rapid and efficient excitation energy transfer with effective protection of its pigments from photobleaching. These properties make LHCII potentially interesting as a light harvester (or a model thereof) in photoelectronic applications. Most of such applications would require the LHCII to be immobilized on a solid surface. In a previous study we showed the immobilization of recombinant LHCII on functionalized gold surfaces via a 6-histidine tag (His tag) in the protein moiety. In this work the occurrence and efficiency of Förster energy transfer between immobilized LHCII on a functionalized surface have been analyzed by surface plasmon field-enhanced fluorescence spectroscopy (SPFS). A near-infrared dye was attached to some but not all of the LHC complexes, serving as an energy acceptor to chlorophylls. Analysis of the energy transfer from chlorophylls to this acceptor dye yielded information about the extent of intercomplex energy transfer between immobilized LHCII.

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

NASA Astrophysics Data System (ADS)

Wang, Jianguang; Ray, Asok K.

2011-09-01

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O 2 admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O 2 is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O 2 is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O 2 is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.

Implications of contamination and surface area ratios for Langmuir probe diagnostics on CubeSats

NASA Astrophysics Data System (ADS)

Suresh, P.; Swenson, C.

2009-12-01

Theories describing the current collected by a biased probe under various conditions are necessary for such observation to be used to accurately determine plasma properties. Langmuir probes are routinely used on spacecraft to measure plasma parameters such as density, temperature, and vehicle charging. The collected current is a function of the potential between the surrounding plasma and probe surface. There have been both observations of and concepts for unaccounted variations of this potential which limit the application of Langmuir probe theory for determining plasma properties. These variations occur due to spatial variations of the work function across the probe surface due to non-uniformity of the crystalline surface properties and surface contamination of the probe. Currently we do not have theoretical expressions which consider these factors as first principles in their derivation. In the event of these surface potential variations, the analysis of the plasma using the currently available theories of the Langmuir probe yield erroneous results. We present a theory which models the current as a function of the surface potential variations. Another consideration for Langmuir probes on CubeSats is the ratio of the probe area to the return current collection area. If the area ratio is unfavorable this can also lead to erroneous results in the interpretation of observations. A mathematical formulation of the current collected by the probe for contaminated surfaces is presented and compared with data from a Langmuir probe flown on a sounding rocket mission. The implications of using Langmuir probes on CubeSats given the engineering limitations of probe cleanliness and area ratios are reviewed.

The adsorption of argon on ZnO at 77K

NASA Astrophysics Data System (ADS)

Marinelli, Francis; Grillet, Yves; Pellenq, Roland J.-M.

We have studied the adsorption of argon onto ZnO surfaces at 77K by means of quasiequilibrium adsorption volumetry coupled with high resolution microcalorimetry and Grand Canonical Monte-Carlo (GCMC) simulations. The adsorbate/surface adsorption potential function (PN type) used in the simulations, was determined on the basis of ab initio calculations (corrected for dispersion interactions). The first aspect of this work was to test the ability of a standard solid-state Hartree-Fock technique coupled with a perturbative semiempirical approach in deriving a reliable adsorption potential function. The dispersion part of the adsorbate/surface interatomic potential was derived by using perturbation theory-based equations while the repulsive and induction interactions were derived from periodic HartreeFock (CRYSTAL92) calculations. GCMC simulations based on this adsorption potential allow one to calculate adsorption isotherms and isosteric heat versus loading curves as well as singlet distribution functions at 77K for each type of ZnO (neutral and polar) faces. The combined analysis of the simulation data for all surfaces gives a good insight of the adsorption mechanism of argon onto ZnO surfaces at 77K in agreement with experiment. As far as neutral surfaces are concerned, it is shown that adsorption first takes place within the 'troughs' which cover ZnO neutral surfaces. At low chemical potentials, these semi-channels are preferential adsorption sites in which we could detect a nearly one-dimensional adsorbate freezing in a commensurate phase at 77K. The polar O faces are the most favourable surfaces for adsorption at higher chemical potentials.

From crater functions to partial differential equations: a new approach to ion bombardment induced nonequilibrium pattern formation.

PubMed

Norris, Scott A; Brenner, Michael P; Aziz, Michael J

2009-06-03

We develop a methodology for deriving continuum partial differential equations for the evolution of large-scale surface morphology directly from molecular dynamics simulations of the craters formed from individual ion impacts. Our formalism relies on the separation between the length scale of ion impact and the characteristic scale of pattern formation, and expresses the surface evolution in terms of the moments of the crater function. We demonstrate that the formalism reproduces the classical Bradley-Harper results, as well as ballistic atomic drift, under the appropriate simplifying assumptions. Given an actual set of converged molecular dynamics moments and their derivatives with respect to the incidence angle, our approach can be applied directly to predict the presence and absence of surface morphological instabilities. This analysis represents the first work systematically connecting molecular dynamics simulations of ion bombardment to partial differential equations that govern topographic pattern-forming instabilities.

Chaos control of the brushless direct current motor using adaptive dynamic surface control based on neural network with the minimum weights.

PubMed

Luo, Shaohua; Wu, Songli; Gao, Ruizhen

2015-07-01

This paper investigates chaos control for the brushless DC motor (BLDCM) system by adaptive dynamic surface approach based on neural network with the minimum weights. The BLDCM system contains parameter perturbation, chaotic behavior, and uncertainty. With the help of radial basis function (RBF) neural network to approximate the unknown nonlinear functions, the adaptive law is established to overcome uncertainty of the control gain. By introducing the RBF neural network and adaptive technology into the dynamic surface control design, a robust chaos control scheme is developed. It is proved that the proposed control approach can guarantee that all signals in the closed-loop system are globally uniformly bounded, and the tracking error converges to a small neighborhood of the origin. Simulation results are provided to show that the proposed approach works well in suppressing chaos and parameter perturbation.

QCM-D study of nanoparticle interactions.

PubMed

Chen, Qian; Xu, Shengming; Liu, Qingxia; Masliyah, Jacob; Xu, Zhenghe

2016-07-01

Quartz crystal microbalance with dissipation monitoring (QCM-D) has been proven to be a powerful research tool to investigate in situ interactions between nanoparticles and different functionalized surfaces in liquids. QCM-D can also be used to quantitatively determine adsorption kinetics of polymers, DNA and proteins from solutions on various substrate surfaces while providing insights into conformations of adsorbed molecules. This review aims to provide a comprehensive overview on various important applications of QCM-D, focusing on deposition of nanoparticles and attachment-detachment of nanoparticles on model membranes in complex fluid systems. We will first describe the working principle of QCM-D and DLVO theory pertinent to understanding nanoparticle deposition phenomena. The interactions between different nanoparticles and functionalized surfaces for different application areas are then critically reviewed. Finally, the potential applications of QCM-D in other important fields are proposed and knowledge gaps are identified. Copyright © 2015 Elsevier B.V. All rights reserved.

Hercules Single-Stage Reusable Vehicle (HSRV) Operating Base

NASA Technical Reports Server (NTRS)

Moon, Michael J.; McCleskey, Carey M.

2017-01-01

Conceptual design for the layout of lunar-planetary surface support systems remains an important area needing further master planning. This paper explores a structured approach to organize the layout of a Mars-based site equipped for routinely flying a human-scale reusable taxi system. The proposed Hercules Transportation System requires a surface support capability to sustain its routine, affordable, and dependable operation. The approach organizes a conceptual Hercules operating base through functional station sets. The station set approach will allow follow-on work to trade design approaches and consider technologies for more efficient flow of material, energy, and information at future Mars bases and settlements. The station set requirements at a Mars site point to specific capabilities needed. By drawing from specific Hercules design characteristics, the technology requirements for surface-based systems will come into greater focus. This paper begins a comprehensive process for documenting functional needs, architectural design methods, and analysis techniques necessary for follow-on concept studies.

Chaos control of the brushless direct current motor using adaptive dynamic surface control based on neural network with the minimum weights

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

Luo, Shaohua; Department of Mechanical Engineering, Chongqing Aerospace Polytechnic, Chongqing, 400021; Wu, Songli

2015-07-15

This paper investigates chaos control for the brushless DC motor (BLDCM) system by adaptive dynamic surface approach based on neural network with the minimum weights. The BLDCM system contains parameter perturbation, chaotic behavior, and uncertainty. With the help of radial basis function (RBF) neural network to approximate the unknown nonlinear functions, the adaptive law is established to overcome uncertainty of the control gain. By introducing the RBF neural network and adaptive technology into the dynamic surface control design, a robust chaos control scheme is developed. It is proved that the proposed control approach can guarantee that all signals in themore » closed-loop system are globally uniformly bounded, and the tracking error converges to a small neighborhood of the origin. Simulation results are provided to show that the proposed approach works well in suppressing chaos and parameter perturbation.« less

Selective adsorption of oppositely charged PNIPAAM on halloysite surfaces: a route to thermo-responsive nanocarriers.

PubMed

Cavallaro, Giuseppe; Lazzara, Giuseppe; Lisuzzo, Lorenzo; Milioto, Stefana; Parisi, Filippo

2018-08-10

Halloysite nanotubes were functionalized with stimuli-responsive macromolecules to generate smart nanohybrids. Poly(N-isopropylacrylamide)-co-methacrylic acid (PNIPAAM-co-MA) was selectively adsorbed into halloysite lumen by exploiting electrostatic interactions. Amine-terminated PNIPAAM polymer was also investigated that selectively interacts with the outer surface of the nanotubes. The adsorption site has a profound effect on the thermodynamic behavior and therefore temperature responsive features of the hybrid material. The drug release kinetics was investigated by using diclofenac as a non-steroidal anti-inflammatory drug model. The release kinetics depends on the nanoarchitecture of the PNIPAAM/halloysite based material. In particular, diclofenac release was slowed down above the LCST for PNIPAAM-co-MA/halloysite. Opposite trends occurred for halloysite functionalized with PNIPAAM at the outer surface. This work represents a further step toward the opportunity to extend and control the delivery conditions of active species, which represent a key point in technological applications.

Xenon-Ion Drilling of Tungsten Films

NASA Technical Reports Server (NTRS)

Garner, C. E.

1986-01-01

High-velocity xenon ions used to drill holes of controlled size and distribution through tungsten layer that sheaths surface of controlled-porosity dispenser cathode of traveling wave-tube electron emitter. Controlled-porosity dispenser cathode employs barium/calcium/ aluminum oxide mixture that migrates through pores in cathode surface, thus coating it and reducing its work function. Rapid, precise drilling technique applied to films of other metals and used in other applications where micron-scale holes required. Method requires only few hours, as opposed to tens of hours by prior methods.

Electrostatics effects in granular materials

NASA Astrophysics Data System (ADS)

Sarkar, Saurabh; Chaudhuri, Bodhisattwa

2013-06-01

This purpose of this study is to investigate the role of physiochemical properties and operational conditions in determining the electrostatic interactions between two species on a surface under typical industrial conditions. The variables considered for the study were particle type, particle size and shape, loading mass, surface type, angle of inclination of chute, nature and concentration of additive. Triboelectrification of simple and binary mixtures in a simple hopper and chute geometry was observed to be strongly linked to work function and moisture content of the powdered material.

More Toda-like (0,2) mirrors

NASA Astrophysics Data System (ADS)

Chen, Zhuo; Guo, Jirui; Sharpe, Eric; Wu, Ruoxu

2017-08-01

In this paper, we extend our previous work to construct (0 , 2) Toda-like mirrors to A/2-twisted theories on more general spaces, as part of a program of understanding (0,2) mirror symmetry. Specifically, we propose (0 , 2) mirrors to GLSMs on toric del Pezzo surfaces and Hirzebruch surfaces with deformations of the tangent bundle. We check the results by comparing correlation functions, global symmetries, as well as geometric blowdowns with the corresponding (0 , 2) Toda-like mirrors. We also briefly discuss Grassmannian manifolds.

Backscattering from targets residing in caustics resulting from ocean boundary interactions

NASA Astrophysics Data System (ADS)

Dzikowicz, Benjamin R.; Marston, Philip L.

2005-04-01

Detection of targets by backscatter in shallow water can be enhanced by interactions with ocean boundaries. A laboratory experiment is performed where a spherical target passes through an Airy caustic formed by a curved surface. When the target resides in the insonified region of the caustic there are two sets of multi-path rays: two pairs reflecting once off the surface (either to or from the target), and three reflecting twice off the surface (to and from the target). When a target moves across the caustic the singly reflected rays merge, as do the doubly reflected. With a longer tone burst the rays in each set overlap and the backscatter is greatly enhanced as the target moves into the insonified region. For a point target the singly reflected backscatter scales as an Airy function [B. R. Dzikowicz and P. L. Marston, J. Acoust. Soc. Am. 116, 2751-2757 (2004)], and the doubly reflected as the square of an Airy function. For a finite target the doubly reflected backscatter unfolds into a hyperbolic umbilic function. The arguments of the Airy and Hyperbolic Umbilic functions are calculated using the relative echo times of transient pulses. [Work supported by ONR.

The surface chemical reactivity of particles and its impact on human health

NASA Astrophysics Data System (ADS)

Setyan, A.; Sauvain, J. J.; Riediker, M.; Guillemin, M.; Rossi, M. J.

2017-12-01

The chemical composition of the particle-air interface is the gateway to chemical reactions of gases with condensed phase particles. It is of prime importance to understand the reactivity of particles and their interaction with surrounding gases, biological membranes, and solid supports. We used a Knudsen flow reactor to quantify functional groups on the surface of a few selected particle types. This technique is based on a heterogeneous titration reaction between a probe gas and a specific functional group on the particle surface. Six probe gases have been selected for the identification and quantification of important functional groups: N(CH3)3 for the titration of acidic sites, NH2OH for the detection of carbonyl functions (aldehydes and ketones) and/or oxidized sites owing to its strong reducing properties, CF3COOH and HCl for basic sites of different strength, O3 and NO2 for oxidizable groups. We also studied the kinetics of the reactions between particles and probe gases (uptake coefficient γ0). We tested the surface chemical composition and oxidation states of laboratory-generated aerosols (3 amorphous carbons, 2 flame soots, 2 Diesel particles, 2 secondary organic aerosols [SOA], 4 multiwall carbon nanotubes [MWCNT], 3 TiO2, and 2 metal salts) and of aerosols sampled in several bus depots. The sampling of particles in the bus depots was accompanied by the collection of urine samples of mechanics working full-time in these bus depots, and the quantification of 8-hydroxy-2'-deoxyguanosine, a biomarker of oxidative stress. The increase in oxidative stress biomarker levels over a working day was correlated (p<0.05) with the number of olefinic and/or PAH sites on the surface of particles sampled at the bus depots, obtained from O3 uptakes, as well as with the initial uptake coefficient (γ0) of five probe gases used in the field. This correlation with γ0 suggests the idea of competing pathways occurring at the interface of the aerosol particles between the generation of reactive oxygen species (ROS) responsible for oxidative stress and cellular antioxidants.

A new method of functionalized multi walled carbon nanotubes by natural oil for microorganism cells detection

NASA Astrophysics Data System (ADS)

Haider, Adawiya J.; Marzoog, Thorria R.; Hadi, Iman H.; Jameel, Zainab N.

2018-05-01

In this work, new surfactants for Functionalization of Multi Walled Carbon Nanotubes (F-MWCNTs) with functional groups have been developed by using walnut oil, to improve their surface activity (solubility) and a create free reticules (functional groups) on it. MWCNTs were functionalized with walnut oil via ultra-sonication technique at 25°C for 1h with no drastic fragmentation of MWCNTs. Fourier Transformed Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), High Resolution Transmission Electron Microscopy (HRTEM) and have been employed for the characterizations and analysis. In addition, the antibacterial activity of functionalized MWCNTs against Gram negative. Escherichia coli (E. coli) and Gram positive Staphylococcus aureus (S. aureus) bacteria are examined.

High performance ZnO:Al films deposited on PET substrates using facing target sputtering

NASA Astrophysics Data System (ADS)

Guo, Tingting; Dong, Guobo; Gao, Fangyuan; Xiao, Yu; Chen, Qiang; Diao, Xungang

2013-10-01

ZnO:Al (ZAO) thin films have been deposited on flexible PET substrates using a plasma damage-free facing target sputtering system at room temperature. The structure, surface morphology, electrical and optical properties were investigated as a function of working power. All the samples have a highly preferred orientation of the c-axis perpendicular to the PET substrate and have a high quality surface. With increased working power, the carrier concentration changes slightly, the mobility increases at the beginning and decreases after it reaches a maximum value, in line with electrical conductivity. The figure of merit has been significantly improved with increasing of the working power. Under the optimized condition, the lowest resistivity of 1.3 × 10-3 Ω cm with a sheet resistance of 29 Ω/□ and the relative visible transmittance above 93% in the visible region were obtained.

Molecular insight into the nanoconfined calcite–solution interface

PubMed Central

Diao, Yijue; Espinosa-Marzal, Rosa M.

2016-01-01

Little is known about the influence of nanoconfinement on calcium carbonate mineralization. Here, colloidal probe atomic force microscopy is used to confine the calcite–solution interface with a silica microsphere and to measure Derjaguin–Landau–Verwey–Overbeek (DLVO) and non-DLVO forces as a function of the calcium concentration, also after charge reversal of both surfaces occurs. Through the statistical analysis of the oscillatory component of a strong hydration force, the subnanometer interfacial structure of the confined atomically flat calcite is resolved in aqueous solution. By applying a mechanical work, both water and hydrated counterions are squeezed out from the nanoconfined solution, leaving the calcite surface more negatively charged than the analogous unconfined surfaces. Layer size and applied work allow a distinction between the hydration states of the counterions in the Stern layer; we propose counterions to be inner- and outer-sphere calcium ions, with a population of inner-sphere calcium ions larger than on unconfined calcite surfaces. It is also shown that the composition of the nanoconfined solution can be tuned by varying calcium concentration. This is a fundamental study of DLVO and hydration forces, and of their connection, on atomically flat calcite. More broadly, our work scrutinizes the greatly unexplored relation between surface science and confined mineralization, with implications for diverse areas of inquiry, such as nanoconfined biomineralization, CO2 sequestration in porous aquifers, and pressure solution and crystallization in confined hydrosystems. PMID:27790988

Interfaces of electrical contacts in organic semiconductor devices

NASA Astrophysics Data System (ADS)

Demirkan, Korhan

Progress in organic semiconductor devices relies on better understanding of interfaces as well as material development. The engineering of interfaces that exhibit low resistance, low operating voltage and long-term stability to minimize device degradation is one of the crucial requirements. Photoelectron spectroscopy is a powerful technique to study the metal-semiconductor interfaces, allowing: (i) elucidation of the energy levels of the semiconductor and the contacts that determine Schottky barrier height, (ii) inspection of electrical interactions (such as charge transfer, dipole formation, formation of induced density of states or formation of polaron/bi-polaron states) that effect the energy level alignment, (iii) determination of interfacial chemistry, and (iv) estimation of interface morphology. In this thesis, we have used photoelectron spectroscopy extensively for detailed analysis of the metal organic semiconductor interfaces. In this study, we demonstrate the use of photoelectron spectroscopy for construction of energy level diagrams and display some results related to chemical tailoring of materials for engineering interfaces with lowered Schottky barriers. Following our work on the energy level alignment of poly(p-phenyene vinylene) based organic semiconductors on various substrates [Au, indium tin oxide, Si (with native oxide) and Al (with native oxide)], we tested controlling the energy level alignment by using polar self assembled molecules (SAMs). Photoelectron spectroscopy showed that, by introducing SAMs on the Au surface, we successfully changed the effective work function of Au surface. We found that in this case, the change in the effective work function of the metal surface was not reflected as a shift in the energy levels of the organic semiconductor, as opposed to the results achieved with different substrate materials. To investigate the chemical interactions at the metal/organic interface, we studied the metallization of poly(2-methoxy-5,2'-ethyl-hexyloxy-phenylene vinylene) (MEH-PPV), polystyrene (PS) and ozone treated polystyrene (PS-O3) surfaces by thermal deposition of aluminum. Photoelectron spectroscopy showed the degree of chemical interaction between Al and each polymer, for MEH-PPV, the chemical interactions were mainly through the C-O present in the side chain of the polymer structure. The chemical interaction of Al with polystyrene was less significant, but it showed a dramatic increase after ozone treatment of the polystyrene surface (due to the formation of exposed oxygen sites). Formation of metal oxide and metal-organic compound is detected during the Al metallization of MEH-PPV and ozone-treated PS surfaces. Our results showed that the condensation of Al on polymer surfaces is highly dependent on surface reactivity. Enormous differences were observed for the condensation coefficient of Al on PS and PS-O3 surfaces. For the inert PS surface, results showed that Al atoms poorly wet the polymer surface and form distributed clusters at the surface. Results on reactive polymer surfaces suggest morphology reminiscent of a Stranski-Krastanov-type growth and high contact area. Many studies have shown that the insertion of a thin interlayer of the oxide or fluoride of alkali or alkaline metals between the low work function electrode and the organic semiconductor layers dramatically lowers the onset voltage and increases the efficiency compared to identical devices without the insulating layer. Various modes have been suggested for the mechanism of device performance enhancement. We have investigated the chemical and electrical interaction of (i) LiF with MEH-PPV, (ii) Al with MEH-PPV in the presence of a thin LiF layer at the interface, and finally (iii) the interaction of Al with LiF. AFM and XPS data showed that LiF forms island on the surface. Our data in agreement with various existing models suggested the (i) alteration in the electronic properties under applied bias, (ii) doping of the organic semiconductor, (iii) formation of metal alloy (Au-Li). In addition to the possible electrical modifications at the interface suggested previously, our data also suggest a change in the film growth on LiF modified surfaces.

Defense Small Business Innovation Research Program (SBIR). Abstracts of Phase II Awards. 1985.

DTIC Science & Technology

1985-01-01

SILICIDES : NEW SILICON COMPATIBLE ELECTRO-OPTIC MATERIALS TOPIC: 3 OFFICE: DARPA THE GOAL OF THIS WORK IS TO OBTAIN SINGLE CRYSTAL FILMS OF SEMI...CONSTITUENTS. CON- STITUENTS WITH IONIZATION POTENTIALS COMPARABLE TO THE WORK FUNCTION A ARE EVOLVED AS POSITIVE IONS (USUALLY SODIUM ATOMIC IONS FROM... SODIUM COMPOUND IMPURITIES). ARRIVAL OF A PARTICLE AT THE SURFACE CAUSES A BURST OF MANY IONS WHICH ARE DRAWN TO A NEARBY ION COLLECTOR ELECT- RODE

Peer-to-Peer Human-Robot Interaction for Space Exploration

NASA Technical Reports Server (NTRS)

Fong, Terrence; Nourbakhsh, Illah

2004-01-01

NASA has embarked on a long-term program to develop human-robot systems for sustained, affordable space exploration. To support this mission, we are working to improve human-robot interaction and performance on planetary surfaces. Rather than building robots that function as glorified tools, our focus is to enable humans and robots to work as partners and peers. In this paper. we describe our approach, which includes contextual dialogue, cognitive modeling, and metrics-based field testing.

CO adsorption on small Au{sub n} (n = 1–4) structures supported on hematite. I. Adsorption on iron terminated α-Fe{sub 2}O{sub 3} (0001) surface

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

Pabisiak, Tomasz; Kiejna, Adam, E-mail: kiejna@ifd.uni.wroc.pl; Winiarski, Maciej J.

2016-01-28

This is the first of two papers dealing with the adsorption of Au and formation of Au{sub n} nanostructures (n = 1–4) on hematite (0001) surface and adsorption of CO thereon. The stoichiometric Fe-terminated (0001) surface of hematite was investigated using density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) form with Hubbard correction U, accounting for strong electron correlations (PBE+U). The structural, energetic, and electronic properties of the systems studied were examined for vertical and flattened configurations of Au{sub n} nanostructures adsorbed on the hematite surfaces. The flattened ones, which can be viewed as bilayer-like structures, weremore » found energetically more favored than vertical ones. For both classes of structures the adsorption binding energy increases with the number of Au atoms in a structure. The adsorption of Au{sub n} induces charge rearrangement at the Au{sub n}/oxide contact which is reflected in work function changes. In most considered cases Au{sub n} adsorption increases the work function. A detailed analysis of the bonding electron charge is presented and the corresponding electron charge rearrangements at the contacts were quantified by a Bader charge analyses. The interaction of a CO molecule with the Au{sub n} nanostructures supported on α-Fe{sub 2}O{sub 3} (0001) and the oxide support was studied. It is found that the CO adsorption binding to the hematite supported Au{sub n} structures is more than twice as strong as to the bare hematite surface. Analysis of the Bader charges on the atoms showed that in each case CO binds to the most positively charged (cationic) atom of the Au{sub n} structure. Changes in the electronic structure of the Au{sub n} species and of the oxide support, and their consequences for the interactions with CO, are discussed.« less

Electrostatic Properties of PE and PTFE Subjected to Atmospheric Pressure Plasma Treatment; Correlation of Experimental Results with Atomistic Modeling

NASA Technical Reports Server (NTRS)

Trigwell, Steve; Boucher, Derrick; Calle, Carlos

2006-01-01

The use of an atmospheric pressure glow discharge (APGD) plasma was used at KSC to increase the hydrophilicity of spaceport materials to enhance their surface charge dissipation and prevent possible ESD in spaceport operations. Significant decreases in charge decay times were observed after tribocharging the materials using the standard KSC tribocharging test. The polarity and amount of charge transferred was dependent upon the effective work function differences between the respective materials. In this study, polyethylene (PE) and polytetrafluoroethylene (PTFE) were exposed to a He+O2 APGD. The pre and post treatment surface chemistry was analyzed by X-ray photoelectron spectroscopy and contact angle measurements. Semi-empirical and ab initio calculations were performed to correlate the experimental results with some plausible molecular and electronic structure features of the oxidation process. For the PE, significant surface oxidation was observed, as indicated by XPS showing C-O, C=O, and O-C=O bonding, and a decrease in the surface contact angle from 98.9 deg to 61.2 deg. For the PTFE, no C-O bonding appeared and the surface contact angle increased indicating the APGD only succeeded in cleaning the PTFE surface without affecting the surface structure. The calculations using the PM3 and DFT methods were performed on single and multiple oligomers to simulate a wide variety of oxidation scenarios. Calculated work function results suggest that regardless of oxidation mechanism, e.g. -OH, =0 or a combination thereof, the experimentally observed levels of surface oxidation are unlikely to lead to a significant change in the electronic structure of PE and that its increased hydrophilic properties are the primary reason for the observed changes in its electrostatic behavior. The calculations for PTFE argue strongly against significant oxidation of that material, as confirmed by the XPS results.

Electronic Interactions of Size-Selected Oxide Clusters on Metallic and Thin Film Oxide Supports

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

Xue, Meng; Nakayama, Miki; Liu, Ping

The interfacial electronic structure of various size-selected metal oxide nanoclusters (M 3O x; M = Mo, Nb, Ti) on Cu(111) and a thin film of Cu 2O supports were investigated in this paper by a combination of experimental methods and density functional theory (DFT). These systems explore electron transfer at the metal–metal oxide interface which can modify surface structure, metal oxidation states, and catalytic activity. Electron transfer was probed by measurements of surface dipoles derived from coverage dependent work function measurements using two-photon photoemission (2PPE) and metal core level binding energy spectra from X-ray photoelectron spectroscopy (XPS). The measured surfacemore » dipoles are negative for all clusters on Cu(111) and Cu 2O/Cu(111), but those on the Cu 2O surface are much larger in magnitude. In addition, sub-stoichiometric or “reduced” clusters exhibit smaller surface dipoles on both the Cu(111) and Cu 2O surfaces. Negative surface dipoles for clusters on Cu(111) suggest Cu → cluster electron transfer, which is generally supported by DFT-calculated Bader charge distributions. For Cu 2O/Cu(111), calculations of the surface electrostatic potentials show that the charge distributions associated with cluster adsorption structures or distortions at the cluster–Cu 2O–Cu(111) interface are largely responsible for the observed negative surface dipoles. Changes observed in the XPS spectra for the Mo 3d, Nb 3d, and Ti 2p core levels of the clusters on Cu(111) and Cu 2O/Cu(111) are interpreted with help from the calculated Bader charges and cluster adsorption structures, the latter providing information about the presence of inequivalent cation sites. Finally, the results presented in this work illustrate how the combined use of different experimental probes along with theoretical calculations can result in a more realistic picture of cluster–support interactions and bonding.« less

Electronic Interactions of Size-Selected Oxide Clusters on Metallic and Thin Film Oxide Supports

DOE PAGES

Xue, Meng; Nakayama, Miki; Liu, Ping; ...

2017-09-13

The interfacial electronic structure of various size-selected metal oxide nanoclusters (M 3O x; M = Mo, Nb, Ti) on Cu(111) and a thin film of Cu 2O supports were investigated in this paper by a combination of experimental methods and density functional theory (DFT). These systems explore electron transfer at the metal–metal oxide interface which can modify surface structure, metal oxidation states, and catalytic activity. Electron transfer was probed by measurements of surface dipoles derived from coverage dependent work function measurements using two-photon photoemission (2PPE) and metal core level binding energy spectra from X-ray photoelectron spectroscopy (XPS). The measured surfacemore » dipoles are negative for all clusters on Cu(111) and Cu 2O/Cu(111), but those on the Cu 2O surface are much larger in magnitude. In addition, sub-stoichiometric or “reduced” clusters exhibit smaller surface dipoles on both the Cu(111) and Cu 2O surfaces. Negative surface dipoles for clusters on Cu(111) suggest Cu → cluster electron transfer, which is generally supported by DFT-calculated Bader charge distributions. For Cu 2O/Cu(111), calculations of the surface electrostatic potentials show that the charge distributions associated with cluster adsorption structures or distortions at the cluster–Cu 2O–Cu(111) interface are largely responsible for the observed negative surface dipoles. Changes observed in the XPS spectra for the Mo 3d, Nb 3d, and Ti 2p core levels of the clusters on Cu(111) and Cu 2O/Cu(111) are interpreted with help from the calculated Bader charges and cluster adsorption structures, the latter providing information about the presence of inequivalent cation sites. Finally, the results presented in this work illustrate how the combined use of different experimental probes along with theoretical calculations can result in a more realistic picture of cluster–support interactions and bonding.« less

Low work function surface layers produced by laser ablation using short-wavelength photons

DOEpatents

Balooch, Mehdi; Dinh, Long N.; Siekhaus, Wigbert J.

2000-01-01

Short-wavelength photons are used to ablate material from a low work function target onto a suitable substrate. The short-wavelength photons are at or below visible wavelength. The elemental composition of the deposit is controlled by the composition of the target and the gaseous environment in which the ablation process is performed. The process is carried out in a deposition chamber to which a short-wavelength laser is mounted and which includes a substrate holder which can be rotated, tilted, heated, or cooled. The target material is mounted onto a holder that spins the target during laser ablation. In addition, the deposition chamber is provided with a vacuum pump, an external gas supply with atomizer and radical generator, a gas generator for producing a flow of molecules on the substrate, and a substrate cleaning device, such as an ion gun. The substrate can be rotated and tilted, for example, whereby only the tip of an emitter can be coated with a low work function material.

Thermionic converter performance with oxide collectors

NASA Technical Reports Server (NTRS)

Lieb, D.; Goodale, D.; Briere, T.; Balestra, C.

1977-01-01

Thermionic converters using a variety of metal oxide collector surfaces have been fabricated and tested. Both work function and power output data are presented and evaluated. Oxides of barium, strontium, zinc, tungsten and titanium have been incorporated into a variable spacing converter. Tungsten oxide was found to give the highest converter performance and to furnish oxygen for the emitter at the same time. Oxygenated emitters operate at reduced cesium pressure with an increase in electrode spacing. Electron spectroscopy for chemical analysis (ESCA) performed on several tungsten oxide collectors showed cesium penetration of the oxide layer, possibly forming a cesium tungstate bronze. Titanium oxide showed high performance but did not furnish oxygen for the emitter; strontium oxide, in the form of a sprayed layer, appeared to dissociate in the presence of cesium. Sprayed coatings of barium and zinc oxides produced collector work functions of about 1.3 eV, but had excessive series resistance. Lanthanum hexaboride, in combination with oxygen introduced through a silver tube, and cesium produced a low work function collector and better than average performance.

Improving the Performance of Semiconductor Sensor Devices Using Surface Functionalization

NASA Astrophysics Data System (ADS)

Rohrbaugh, Nathaniel W.

As production and understanding of III-nitride growth has progressed, this class of material has been used for its semiconducting properties in the fields of computer processing, microelectronics, and LEDs. As understanding of materials properties has advanced, devices were fabricated to be sensitive to environmental surroundings such as pH, gas, or ionic concentration. Simultaneously the world of pharmaceuticals and environmental science has come to the age where the use of wearable devices and active environmental sensing can not only help us learn more about our surroundings, but help save lives. At the crossroads of these two fields work has been done in marrying the high stability and electrical properties of the III-nitrides with the needs of a growing sensor field for various environments and stimuli. Device architecture can only get one so far, and thus the need for well understood surface functionalization techniques has arisen in the field of III-nitride environmental sensing. Many existing schemes for functionalization involve chemistries that may be unfriendly to a biological environment, unstable in solution, or expensive to produce. One possible solution to these issues is the work presented here, which highlights a surface modification scheme utilizing phosphonic acid based chemistry and biomolecular attachment. This dissertation presents a set of studies and experiments quantifying and analyzing the response behaviors of AlGaN/GaN field effect transistor (FET) devices via their interfacial electronic properties. Additional investigation was done on the modification of these surfaces, effects of stressful environmental conditions, and the utility of the phosphonic acid surface treatments. Signals of AlGaN/GaN FETs were measured as IDrain values and in the earliest study an average signal increase of 96.43% was observed when surfaces were incubated in a solution of a known recognition peptide sequence (SVSVGMKPSPRP). This work showed that even without a form of surface modification the devices were capable of generating a response in the presence of a charged biomolecule. Solution exposure tests done devices showed that incubating peptides on the device surfaces produced a weak interaction and following 24 hrs of soaking no signs of peptide remained via XPS analysis. Subsequent testing was done to incorporate the phosphonic acid functionalization techniques shown previously by other members of this lab to the AlGaN/GaN surfaces as a remedy to this solution instability. In this second study FETs were modified using a heated phosphoric acid:ethephon etch followed by an incubation in TAT-C peptide. Resulting IV measurements done on the samples showed a shift in threshold voltage of the FETs following the etching procedure followed by a recovery of this shift from prolonged solution exposure. In total samples were given 168 hours of soaking and showed persistent peptide presence through the N 1s peak from XPS scans. FETs modified with this phosphonic acid derivative were examined in a third study under a simulated pollutant sensing scenario by measuring varied concentrations of Hg via a phytochelatin peptide bound to FET surfaces. HNO3 used in the Hg stock solution led to degradation of the FET signal but did not remove the phytochelatin layer. This led to a compensation effect in sensing the highest levels of Hg, lower concentrations however were successfully tested and showed varied responses from the FETs relative to the Hg content. In a concluding study on devices work was done to understand broader effects on the AlGaN/GaN FETs relative to a simulated biological sensing environment. Here an effect was noted from the addition of a biological fouling solution to the FETs and an increase in this effect when the biofouling was done to a phosphonic modified FET surface. Additionally devices were modified and soaked for 5 weeks and showed no shift or degradation in signal. Lastly in controlling for gate width of the FET it was found that the shorter 50 im gates were more susceptible to environmental interference than the 100 and 150 im gated devices. Thus this work has shown that modifying AlGaN/GaN devices with phosphonic acid derivatives is a viable functionalization method that is both adaptable and stable in solution over time. In moving forward, opportunities are available for testing a larger variety of analytes in both the medical and environmental fields. The final goal for this technology would be the fabrication and design of a multi-device sensing unit leading to eventual production of these sensors on an industrial scale for the use in future personal medical devices or environmental monitoring systems.

Reduction of electron accumulation at InN(0001) surfaces via saturation of surface states by potassium and oxygen as donor- or acceptor-type adsorbates

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

Eisenhardt, A.; Reiß, S.; Krischok, S., E-mail: stefan.krischok@tu-ilmenau.de

2014-01-28

The influence of selected donor- and acceptor-type adsorbates on the electronic properties of InN(0001) surfaces is investigated implementing in-situ photoelectron spectroscopy. The changes in work function, surface band alignment, and chemical bond configurations are characterized during deposition of potassium and exposure to oxygen. Although an expected opponent charge transfer characteristic is observed with potassium donating its free electron to InN, while dissociated oxygen species extract partial charge from the substrate, a reduction of the surface electron accumulation occurs in both cases. This observation can be explained by adsorbate-induced saturation of free dangling bonds at the InN resulting in the disappearancemore » of surface states, which initially pin the Fermi level and induce downward band bending.« less

Influence on surface characteristics of electron beam melting process (EBM) by varying the process parameters

NASA Astrophysics Data System (ADS)

Dolimont, Adrien; Michotte, Sebastien; Rivière-Lorphèvre, Edouard; Ducobu, François; Vivès, Solange; Godet, Stéphane; Henkes, Tom; Filippi, Enrico

2017-10-01

The use of additive manufacturing processes keeps growing in aerospace and biomedical industry. Among the numerous existing technologies, the Electron Beam Melting process has advantages (good dimensional accuracy, fully dense parts) and disadvantages (powder handling, support structure, high surface roughness). Analyzes of the surface characteristics are interesting to get a better understanding of the EBM operations. But that kind of analyzes is not often found in the literature. The main goal of this study is to determine if it is possible to improve the surface roughness by modifying some parameters of the process (scan speed function, number of contours, order of contours, etc.) on samples with different thicknesses. The experimental work on the surface roughness leads to a statistical analysis of 586 measures of EBM simple geometry parts.

Artificial receptor-functionalized nanoshell: facile preparation, fast separation and specific protein recognition

NASA Astrophysics Data System (ADS)

Ouyang, Ruizhuo; Lei, Jianping; Ju, Huangxian

2010-05-01

This work combined molecular imprinting technology with superparamagnetic nanospheres as the core to prepare artificial receptor-functionalized magnetic nanoparticles for separation of homologous proteins. Using dopamine as a functional monomer, novel surface protein-imprinted superparamagnetic polydopamine (PDA) core-shell nanoparticles were successfully prepared in physiological conditions, which could maintain the natural structure of a protein template and achieved the development of molecularly imprinted polymers (MIPs) from one dimension to zero dimension for efficient recognition towards large biomolecules. The resultant nanoparticles could be used for convenient magnetic separation of homologous proteins with high specificity. The nanoparticles possessed good monodispersibility, uniform surface morphology and high saturation magnetization value. The bound amounts of template proteins measured by both indirect and direct methods were in good agreement. The maximum number of imprinted cavities on the surface of the bovine hemoglobin (Hb)-imprinted nanoshell was 2.21 × 1018 g - 1, which well matched their maximum binding capacity toward bovine Hb. Both the simple method for preparation of MIPs and the magnetic nanospheres showed good application potential in fast separation, effective concentration and selective biosensing of large protein molecules.

EDTA functionalized magnetic nanoparticle as a multifunctional adsorbent for Congo red dye from contaminated water

NASA Astrophysics Data System (ADS)

Sahoo, Jitendra Kumar; Rath, Juhi; Dash, Priyabrat; Sahoo, Harekrushna

2017-05-01

The present work reports the applicability of magnetite iron nanoparticles (Fe3O4) functionalized with ethylenediaminetetraacetic acid (EDTA) as an efficient adsorbent for the removal of Congo red (CR) dye from contaminated water. Magnetic nanoparticles (Fe3O4) are prepared by chemical precipitation method in which Fe2+ and Fe3+ salt from aqueous solution were reacted in presence of ammonia solution. The surface of Fe3O4 nanoparticle was first coated with (3-aminopropyl) triethoxy silane (APTES) by a salinization reaction and then linked with EDTA via reaction between -NH2 and -COOH to form well dispersed surface functionalised biocompatible magnetic nanoparticles. The obtained EDTA functionalized magnetic nanoparticles are characterized in terms of their morphological, XRD, BET surface area analysis, Fourier transform infrared spectroscopy (FT-IR) and Vibrating sample magnetometer (VSM). The adsorption of CR on Fe3O4-APTES-EDTA nanocomposite corresponds well to the Langmuir model and the Freundlich model respectively. The adsorption processes for CR followed the pseudo-second-order model.

Preparation of bimetallic Cu-Co nanocatalysts on poly (diallyldimethylammonium chloride) functionalized halloysite nanotubes for hydrolytic dehydrogenation of ammonia borane

NASA Astrophysics Data System (ADS)

Liu, Yang; Zhang, Jun; Guan, Huijuan; Zhao, Yafei; Yang, Jing-He; Zhang, Bing

2018-01-01

In present work, we prepared the bimetallic Cu-Co nanocatalysts on poly (diallyldimethylammonium chloride) functionalized halloysite nanotubes (Cu-Co/PDDA-HNTs) by a deposition-reduction technique at room temperature. The analysis of XRD, SEM, TEM, HAADF-STEM and XPS were employed to systematically investigate the morphology, particle size, structure and surface properties of the nanocomposite. The results reveal that the PDDA coating with thickness of ∼15 nm could be formed on the surface of HNTs, and the existence of PDDA is beneficial to deposit Cu and Co nanoparticles (NPs) with high dispersibility on the surface. While the cost-effective nanocomposite was used for the hydrolytic dehydrogenation of ammonia-borane (NH3BH3), the nanocatalyst showed extraordinary catalytic properties with high total turnover frequency of 30.8 molH2/(molmetal min), low activation energy of 35.15 kJ mol-1 and high recycling stability (>90% conversion at 10th reuse). These results indicate that the bimetallic Cu-Co nanocatalysts on PDDA functionalized HNTs have particular potential for application in release hydrogen process.

Dysfunction of pulmonary surfactant mediated by phospholipid oxidation is cholesterol-dependent.

PubMed

Al-Saiedy, Mustafa; Pratt, Ryan; Lai, Patrick; Kerek, Evan; Joyce, Heidi; Prenner, Elmar; Green, Francis; Ling, Chang-Chun; Veldhuizen, Ruud; Ghandorah, Salim; Amrein, Matthias

2018-04-01

Pulmonary surfactant forms a cohesive film at the alveolar air-lung interface, lowering surface tension, and thus reducing the work of breathing and preventing atelectasis. Surfactant function becomes impaired during inflammation due to degradation of the surfactant lipids and proteins by free radicals. In this study, we examine the role of reactive nitrogen (RNS) and oxygen (ROS) species on surfactant function with and without physiological cholesterol levels (5-10%). Surface activity was assessed in vitro in a captive bubble surfactometer (CBS). Surfactant chemistry, monolayer fluidity and thermodynamic behavior were also recorded before and after oxidation. We report that physiologic amounts of cholesterol combined with oxidation results in severe impairment of surfactant function. We also show that surfactant polyunsaturated phospholipids are the most susceptible to oxidative alteration. Membrane thermodynamic experiments showed significant surfactant film stiffening after free radical exposure in the presence of cholesterol. These results point to a previously unappreciated role for cholesterol in amplifying defects in surface activity caused by oxidation of pulmonary surfactant, a finding that may have implications for treating several lung diseases. Copyright © 2018 Elsevier B.V. All rights reserved.

Role of the H-containing groups on the structural dynamics of Ti3C2Tx MXene

NASA Astrophysics Data System (ADS)

Wen, Jing; Zhang, Xitian; Gao, Hong

2018-05-01

It is a confused problem in the literature that the c-axis value of Ti3C2 MXene changes with the synthesis procedure, but the part of the surface structures that plays the role of pillar to support the Ti3C2 layers and their variation rules remain controversial. In this work, we develop the structure models and formation mechanisms of Ti3C2Tx based on the density functional theory calculations and experimental results. While the c-axis values of the samples vary from about 1.9 to 2.9 nm, the corresponding pillars are determined by different distributions and proportions of the H-containing groups. The proportions of the H-containing groups that determine the c-axis value are formulated as the functions of the interlayer space, which can be used to quantitatively clarify the changes of the surface functional groups after the samples experiencing different treatments. The results can facilitate the in situ detections of the surface structures of MXenes during different treatments or electrochemical processes.

Hierarchical Structure and Multifunctional Surface Properties of Carnivorous Pitcher Plants Nepenthes

NASA Astrophysics Data System (ADS)

Hsu, Chiao-Peng; Lin, Yu-Min; Chen, Po-Yu

2015-04-01

Carnivorous pitcher plants of the genus Nepenthes have evolved specialized leaves fulfilling the multi-functions of attracting, capturing, retaining and digesting the prey, mostly arthropods. Different capturing mechanisms have been proposed and discussed in previous works. The most important capture mechanism is the unique super-hydrophilic surface properties of the peristome. The combination of a hierarchical surface structure and nectar secretions results in an exceptional water-lubricated trapping system. Anisotropic and unidirectional wettability is attributed to the ridge-like surface and epidermal folding. The three-dimensional plate-like wax crystals in the hydrophobic waxy zone can further prevent the prey from escaping. The captured prey are then digested in the hydrophilic digestive zone. The hybrid species Nepenthes × Miranda was investigated in this study. The surface morphology and hierarchical microstructure were characterized by scanning electron microscope. Contact angle measurement and wetting efficiency tests were performed to determine the wettability of the peristome under fresh, nectar-free and sucrose-coated conditions with controlled temperature and humidity. The results showed that sucrose-coated peristome surfaces possess the best wetting efficiency. The structure-property-function relationship and the capturing mechanism of Nepenthes were elucidated, which could further lead to the design and synthesis of novel bio-inspired surfaces and potential applications.

The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study

PubMed Central

Downing, C. A.; Ahmady, B.; Catlow, C. R. A.; de Leeuw, N. H.

2013-01-01

There is no consensus as yet to account for the significant presence of water on the terrestrial planets, but suggested sources include direct hydrogen adsorption from the parent molecular cloud after the planets’ formation, and delivery of hydrous material via comets or asteroids external to the zone of the terrestrial planets. Alternatively, a more recent idea is that water may have directly adsorbed onto the interstellar dust grains involved in planetary formation. In this work, we use electronic structure calculations based on the density functional theory to investigate and compare the bulk and {010} surface structures of the magnesium and iron end-members of the silicate mineral olivine, namely forsterite and fayalite, respectively. We also report our results on the adsorption of atomic hydrogen at the mineral surfaces, where our calculations show that there is no activation barrier to the adsorption of atomic hydrogen at these surfaces. Furthermore, different surface sites activate the atom to form either adsorbed hydride or proton species in the form of hydroxy groups on the same surface, which indicates that these mineral surfaces may have acted as catalytic sites in the immobilization and reaction of hydrogen atoms to form dihydrogen gas or water molecules. PMID:23734054

Ionic liquids at the surface of graphite: Wettability and structure

NASA Astrophysics Data System (ADS)

Bordes, Emilie; Douce, Laurent; Quitevis, Edward L.; Pádua, Agílio A. H.; Costa Gomes, Margarida

2018-05-01

The aim of this work is to provide a better understanding of the interface between graphite and different molecular and ionic liquids. Experimental measurements of the liquid surface tension and of the graphite-liquid contact angle for sixteen ionic liquids and three molecular liquids are reported. These experimental values allowed the calculation of the solid/liquid interfacial energy that varies, for the ionic liquids studied, between 14.5 mN m-1 for 1-ethyl-3-methylimidazolium dicyanamide and 37.8 mN m-1 for 3-dodecyl-1-(naphthalen-1-yl)-1H-imidazol-3-ium tetrafluoroborate. Imidazolium-based ionic liquids with large alkyl side-chains or functionalized with benzyl groups seem to interact more favourably with freshly peeled graphite surfaces. Even if the interfacial energy seems a good descriptor to assess the affinity of a liquid for a carbon-based solid material, we conclude that both the surface tension of the liquid and the contact angle between the liquid and the solid can be significant. Molecular dynamics simulations were used to investigate the ordering of the ions near the graphite surface. We conclude that the presence of large alkyl side-chains in the cations increases the ordering of ions at the graphite surface. Benzyl functional groups in the cations lead to a large affinity towards the graphite surface.

Electron mean free path dependence of the vortex surface impedance

DOE PAGES

Checchin, M.; Martinello, M.; Grassellino, A.; ...

2017-01-17

In the present study the radio-frequency complex response of trapped vortices in superconductors is calculated and compared to experimental data previously published. The motion equation for a magnetic flux line is solved assuming a bi-dimensional and mean-free-path-dependent Lorentzian-shaped pinning potential. The resulting surface resistance shows the unprecedented bell-shaped trend as a function of the mean-free-path observed in our previous experimental work. We demonstrate that such bell-shaped trend of the surface resistance as a function of the mean-free-path may be described as the interplay of the two limiting regimes of the surface resistance, for low and large mean-free-path values: pinning andmore » flux-flow regimes respectively. Since the possibility of defining the pinning potential at different locations from the surface and with different strengths, we discuss how the surface resistance is affected by different configurations of pinning sites. By tackling the frequency dependence of the surface resistance, we also demonstrate that the separation between pinning- and flux-flow-dominated regimes cannot be determined only by the depinning frequency. As a result, the dissipation regime can be tuned either by acting on the frequency or on the mean-free-path value.« less

Electron mean free path dependence of the vortex surface impedance

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

Checchin, M.; Martinello, M.; Grassellino, A.

In the present study the radio-frequency complex response of trapped vortices in superconductors is calculated and compared to experimental data previously published. The motion equation for a magnetic flux line is solved assuming a bi-dimensional and mean-free-path-dependent Lorentzian-shaped pinning potential. The resulting surface resistance shows the unprecedented bell-shaped trend as a function of the mean-free-path observed in our previous experimental work. We demonstrate that such bell-shaped trend of the surface resistance as a function of the mean-free-path may be described as the interplay of the two limiting regimes of the surface resistance, for low and large mean-free-path values: pinning andmore » flux-flow regimes respectively. Since the possibility of defining the pinning potential at different locations from the surface and with different strengths, we discuss how the surface resistance is affected by different configurations of pinning sites. By tackling the frequency dependence of the surface resistance, we also demonstrate that the separation between pinning- and flux-flow-dominated regimes cannot be determined only by the depinning frequency. As a result, the dissipation regime can be tuned either by acting on the frequency or on the mean-free-path value.« less

Light scatter on the surface of AcrySof intraocular lenses: part II. Analysis of lenses following hydrolytic stability testing.

PubMed

Yaguchi, Shigeo; Nishihara, Hitoshi; Kambhiranond, Waraporn; Stanley, Daniel; Apple, David

2008-01-01

To investigate the surface light scatter and optical quality of AcrySof lenses (Alcon Laboratories, Inc., Fort Worth, TX) following simulated aging of 20 years. AcrySof lenses were exposed to exaggerated thermal conditions to simulate up to 20 years of aging and were tested for surface light scatter and optical quality (modulation transfer function). There were no significant differences from baseline for either the surface light scatter or optical quality of the lenses over time. The current study demonstrated that surface light scatter on AcrySof lenses did not increase under conditions simulating 20 years of aging. Because the simulated aging environment contained no protein, this work indirectly supports the finding that surface light scatter is due to the deposition of a biomaterial on the lens surface rather than changes in the material. Optical performance integrity of the test lenses was maintained under severe environmental conditions.

Simulations of the thermodynamics and kinetics of NH3 at the RuO2 (110) surface

NASA Astrophysics Data System (ADS)

Erdtman, Edvin; Andersson, Mike; Lloyd Spetz, Anita; Ojamäe, Lars

2017-02-01

Ruthenium(IV)oxide (RuO2) is a material used for various purposes. It acts as a catalytic agent in several reactions, for example oxidation of carbon monoxide. Furthermore, it is used as gate material in gas sensors. In this work theoretical and computational studies were made on adsorbed molecules on RuO2 (110) surface, in order to follow the chemistry on the molecular level. Density functional theory calculations of the reactions on the surface have been performed. The calculated reaction and activation energies have been used as input for thermodynamic and kinetics calculations. A surface phase diagram was calculated, presenting the equilibrium composition of the surface at different temperature and gas compositions. The kinetics results are in line with the experimental studies of gas sensors, where water has been produced on the surface, and hydrogen is found at the surface which is responsible for the sensor response.

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-04-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

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

Fazleev, N. G.; Weiss, A. H.

2013-04-19

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sitesmore » of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.« less

Inferring probabilistic stellar rotation periods using Gaussian processes

NASA Astrophysics Data System (ADS)

Angus, Ruth; Morton, Timothy; Aigrain, Suzanne; Foreman-Mackey, Daniel; Rajpaul, Vinesh

2018-02-01

Variability in the light curves of spotted, rotating stars is often non-sinusoidal and quasi-periodic - spots move on the stellar surface and have finite lifetimes, causing stellar flux variations to slowly shift in phase. A strictly periodic sinusoid therefore cannot accurately model a rotationally modulated stellar light curve. Physical models of stellar surfaces have many drawbacks preventing effective inference, such as highly degenerate or high-dimensional parameter spaces. In this work, we test an appropriate effective model: a Gaussian Process with a quasi-periodic covariance kernel function. This highly flexible model allows sampling of the posterior probability density function of the periodic parameter, marginalizing over the other kernel hyperparameters using a Markov Chain Monte Carlo approach. To test the effectiveness of this method, we infer rotation periods from 333 simulated stellar light curves, demonstrating that the Gaussian process method produces periods that are more accurate than both a sine-fitting periodogram and an autocorrelation function method. We also demonstrate that it works well on real data, by inferring rotation periods for 275 Kepler stars with previously measured periods. We provide a table of rotation periods for these and many more, altogether 1102 Kepler objects of interest, and their posterior probability density function samples. Because this method delivers posterior probability density functions, it will enable hierarchical studies involving stellar rotation, particularly those involving population modelling, such as inferring stellar ages, obliquities in exoplanet systems, or characterizing star-planet interactions. The code used to implement this method is available online.

Study of the modes of adsorption and electronic structure of hydrogen peroxide and ethanol over TiO2 rutile (110) surface within the context of water splitting

NASA Astrophysics Data System (ADS)

Alghamdi, H.; Idriss, H.

2018-03-01

While photocatalytic water splitting over many materials is favourable thermodynamically the kinetic of the reaction is very slow. One of the proposed reasons linked to the slow oxidation reaction rate is H2O2 formation as a reaction intermediate. Using Density Functional Theory (DFT) H2O2 is investigated on TiO2 rutile (110) surface to determine its most stable adsorption modes: molecular, (H)O(H)O - (a), partially dissociated, (H)OO - (a), and fully dissociated (a) - OO - (a). We then compare H2O2 interaction to that of a fast hole scavenger molecule, ethanol. Geometry, electronic structure, charge density difference and work function determination of both adsorbates are presented and compared using DFT with different functionals (PBE, PBE-D, PBE-U, and HSE + D). H2O2 is found to be strongly adsorbed on TiO2 rutile (110) surface with adsorption energies reaching 0.95 eV, comparable to that of ethanol (0.89 eV); using GGA PBE. The negative changes in the work function upon adsorption were found to be highest for molecular adsorption ( - 1.23 eV) and lowest for the fully dissociated mode ( - 0.54 eV) of H2O2. This may indicate that electrons flow from the surface to the adsorbate in order to make O(s)-H partially offset the overall magnitude of the oxygen lone pair interaction (of H2O2) with Ti4+ cations. Examination of the electronic structure through density of states (DOS) at the PBE level of computation, indicates that the H2O2 highest occupied molecular orbital (HOMO) level is not overlapping with oxygen atoms of TiO2 surface at any of its adsorption modes and at any of the computation methods. Some overlap is seen using the HSE + D computational method. On the other hand the dissociated mode of ethanol (ethoxides) does overlap with all computational methods used. The high adsorption energy and the absence of overlapping of the HOMO level of H2O2 with TiO2 rutile (110) surface may explain why water splitting is slow.

Evaluate error correction ability of magnetorheological finishing by smoothing spectral function

NASA Astrophysics Data System (ADS)

Wang, Jia; Fan, Bin; Wan, Yongjian; Shi, Chunyan; Zhuo, Bin

2014-08-01

Power Spectral Density (PSD) has been entrenched in optics design and manufacturing as a characterization of mid-high spatial frequency (MHSF) errors. Smoothing Spectral Function (SSF) is a newly proposed parameter that based on PSD to evaluate error correction ability of computer controlled optical surfacing (CCOS) technologies. As a typical deterministic and sub-aperture finishing technology based on CCOS, magnetorheological finishing (MRF) leads to MHSF errors inevitably. SSF is employed to research different spatial frequency error correction ability of MRF process. The surface figures and PSD curves of work-piece machined by MRF are presented. By calculating SSF curve, the correction ability of MRF for different spatial frequency errors will be indicated as a normalized numerical value.

Examining changes in cellular communication in neuroendocrine cells after noble metal nanoparticle exposure.

PubMed

Love, Sara A; Liu, Zhen; Haynes, Christy L

2012-07-07

As nanoparticles enjoy increasingly widespread use in commercial applications, the potential for unintentional exposure has become much more likely during any given day. Researchers in the field of nanotoxicity are working to determine the physicochemical nanoparticle properties that lead to toxicity in an effort to establish safe design rules. This work explores the effects of noble metal nanoparticle exposure in murine chromaffin cells, focusing on examining the effects of size and surface functionality (coating) in silver and gold, respectively. Carbon-fibre microelectrode amperometry was utilized to examine the effect of exposure on exocytosis function, at the single cell level, and provided new insights into the compromised functions of cells. Silver nanoparticles of varied size, between 15 and 60 nm diameter, were exposed to cells and found to alter the release kinetics of exocytosis for those cells exposed to the smallest examined size. Effects of gold were examined after modification with two commonly used 'bio-friendly' polymers, either heparin or poly (ethylene glycol), and gold nanoparticles were found to induce altered cellular adhesion or the number of chemical messenger molecules released, respectively. These results support the body of work suggesting that noble metal nanoparticles perturb exocytosis, typically altering the number of molecules and kinetics of release, and supports a direct disruption of the vesicle matrix by the nanoparticle. Overall, it is clear that various nanoparticle physicochemical properties, including size and surface coating, do modulate changes in cellular communication via exocytosis.

Early stages of epitaxial CoSi 2 formation on Si(111) surface as investigated by ARUPS, XPS, LEED and work function variation

NASA Astrophysics Data System (ADS)

Pirri, C.; Peruchetti, J. C.; Gewinner, G.; Derrien, J.

1985-04-01

We performed the CoSi 2 formation on a clean (7 × 7) Si(111) surface under UHV conditions. The used techniques were angle resolved UV photoemission, X-ray photoemission, work function change and low energy electron diffraction in order to study the electronic and structural properties of the interface during its formation. At room temperature, a small amount of Co reacts strongly with Si to form an interfacial and very thin cobalt suicide. The ultraviolet photoelectron spectrum displays already two features corresponding respectively to the Co 3d and Si 3p electron bonding states and the Co 3d non-bonding states. With increasing coverage ( θ ≳ 4 ML) it seems that the interfacial suicide prevents further Co-Si interdiffusion to achieve the suicide reaction and a metal rich film is found. At high temperature (˜ 600°C) and in the first monolayer range, several superstructures are found (√7 × √7, and 2 × 2). They are induced by a Co-Si bidimensional compound where the Co atoms are not yet completely surrounded by Si atoms as in their bulk CoSi 2 structure. With increasing coverage, a CoSi 2-like photoemission spectrum is observed reflecting the formation of the disilicide. The LEED pattern testifies an epitaxial growth displaying a (1 × 1) CoSi 2 diagram. The work function change technique also reflects faithfully this growth.

A summary of special coatings projects conducted in support of the Die Casting Program

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

Selle, J.E.

1988-09-12

The usefulness of various kinds of coatings to the die casting program has been studied. This work includes heat transfer and fluid flow calculations, as well as experimental work, to examine the feasibility and characteristics of various types of coatings. Calculations include the effect of surface roughness on fluid flow, conductance as a function of coating thickness, conductivity as a function of coating porosity, and solidification and possible remelting of microspheres of metal. In each case, the model is described and the results are presented. Experimental work involved evaluating the relative insulating value of various coatings and an analysis ofmore » commercial flame-sprayed coatings, low-density coatings, and release coatings. In each case, description of the experimental arrangement is given and the results are described. 5 refs., 28 figs., 6 tabs.« less

Effective medium model for a granular monolayer on an elastic substrate

NASA Astrophysics Data System (ADS)

Maznev, Alexei

Effective medium models have been shown to work well in describing experimental observations of the interaction of surface Rayleigh waves with contact vibrations of a monolayer of microspheres . However, these models contain intrinsic conceptual problems: for example, the local displacement of the substrate at the contact point is equated to the effective medium average value of the surface displacement. I will present a rigorous derivation of the effective medium model for a random arrangement of mass-spring oscillators on an elastic half-space using elastodynamic surface Green's function formalism. We will see that the model equating the local surface displacement to the effective medium displacement is indeed valid if the spring constant of the oscillators is modified to include the stiffness of the contact calculated in the quasistatic approximation. In the case of contact vibrations of microspheres, this means using the spring constant calculated using the Hertzian contact model. Thus the results obtained in the prior work were correct despite the apparent inconsistencies in the model. The presented analysis will provide a solid foundation for effective medium models used to describe dynamics of microparticle arrays adhered to a solid substrate. This work was supported by the U. S. Army Research Office through the Institute for Soldier Nanotechnologies under Grant W911NF-13-D-0001.

Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions

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

Hensley, Alyssa; Hong, Yongchun; Zhang, Renqin

2014-10-03

The synergistic catalysis in the hydrodeoxygenation of phenolic compounds over a Pd/Fe bimetallic surface has been well established. However, the nature of this synergy is still in part a mystery. In this work, we used a combined experimental and theoretical approach to understand a potential function of the surface Pd in the reduction of Pd/Fe2O3. This function of Pd was investigated via the comparison of the reduction properties as well as other physicochemical properties of samples synthesized by the reduction of Fe2O3 nanoparticles with and without surface Pd. Temperature-programmed reduction studies demonstrated the remarkable facilitation of reduction by addition ofmore » Pd, evidenced by a 150 degrees C shift toward lower temperature of the reduction peak of Fe3+. From X-ray photoelectron spectroscopy and theoretical calculation results, the interaction between Pd and the Fe2O3 surface occurs through the exchange of electrons with both the surface Fe and O atoms. This bonding between the Pd and surface oxide elements causes the Pd to partially donate electrons to the oxide surface, making the surface electrons more delocalized. This electron delocalization stabilizes the reduced oxide surfaces, as suggested by the TPR results and theoretical prediction. Therefore, the stabilization of the reduced Fe surface as well as the facilitated water formation by introduction of Pd is expected to significantly contribute to the Pd-Fe synergy in hydrodeoxygenation catalysis.« less