Alternating current impedance spectroscopic analysis of biofunctionalized vertically-aligned silica nanospring surface for biosensor applications

NASA Astrophysics Data System (ADS)

Timalsina, Yukta P.

In this dissertation, a process of vertically-aligned (silica) nanosprings (VANS) based biosensor development is presented. Alternating current (AC) impedance spectroscopy has been used to analyze sensor response as a function of saline phosphate (SP) buffer and biological solutions. The sensor is a parallel plate capacitor consisting of two glass substrates coated with indium tin oxide (ITO), where the VANS [or randomly-aligned nanosprings (RANS)] grown on one substrate serve as the dielectric spacer layer. The response of a VANS device as a function of ionic concentration in SP buffer was examined and an equivalent circuit model was developed. The results demonstrated that VANS sensors exhibited greater sensitivity to the changes in SP concentration relative to the ITO sensors, which serve as controls. The biofunctionalized VANS surface via physisorption and the cross-linker method demonstrates the repeatability, specificity, and selectivity of the binding. The physisorption of biotinylated immunoglobulin G (B-IgG) onto the VANS surface simplifies the whole sensing procedure for the detection of glucose oxidase, since the avidin-conjugated glucose oxidase (Av-GOx) can directly be immobilized on the B-IgG. The cross linker method involves the covalent attachment of antibodies onto the functionalized VANS surface via imine bond. The experiments revealed that the VANS sensor response is solely the result of the interaction of target molecule i.e. mouse IgG with the probe layer, i.e. goat antimouse IgG (GalphaM IgG). It was determined that VANS-based sensors exhibit a greater magnitude of change between successive bio-layers relative to the controls above 100 Hz, which indicates that the addition of biomolecules inhibits the diffusion of ions and changes the effective dielectric response of the VANS via biomolecular polarization. The study of ionic transport in nanosprings suggested that conductance follows a scaling law. It was demonstrated that a VANS-based device exhibits a greater magnitude of change relative to the RANS device below 10 kHz, which has equivalent property of the ITO controls. This dissertation demonstrates the potential for VANS as a novel nanomaterial platform for the development of highly sensitive, selective, low cost, and label free biosensors.

Spatial and temporal characterization of relativistic electron enhancements during the Van Allen Probes era.

NASA Astrophysics Data System (ADS)

Pinto, V. A.; Sibeck, D. G.; Moya, P. S.; Lyons, L. R.; Kanekal, S. G.; Kletzing, C.

2016-12-01

During the Van Allen probes era from September 2012 to June 2016 we have identified 53 relativistic electron enhancement events determined by increases to 2x103 #/sr-1}s{-1}cm^{-2 and above in the >2 MeV electron fluxes at geostationary orbit as measured by the GOES 13 and 15 Energetic Particle Sensor (EPS) instrument. Using the Van Allen Probes ECT-REPT and GOES EPS instruments we have characterized the radial and temporal profiles of the events, grouping them according to how the increases propagate radially. Using OMNI data we have studied the statistical properties of the solar wind for each group of events and have classified similarities and differences that might be relevant for each enhancement profile. We have also studied temporal and spatial wave activity (ULF and EMIC waves) using GOES magnetometer data and Van Allen Probes EMFISIS data for the different groups of events and categorized the appearance of such waves for the different enhancement profiles.

Microwave plasma induced surface modification of diamond-like carbon films

NASA Astrophysics Data System (ADS)

Rao Polaki, Shyamala; Kumar, Niranjan; Gopala Krishna, Nanda; Madapu, Kishore; Kamruddin, Mohamed; Dash, Sitaram; Tyagi, Ashok Kumar

2017-12-01

Tailoring the surface of diamond-like carbon (DLC) film is technically relevant for altering the physical and chemical properties, desirable for useful applications. A physically smooth and sp3 dominated DLC film with tetrahedral coordination was prepared by plasma-enhanced chemical vapor deposition technique. The surface of the DLC film was exposed to hydrogen, oxygen and nitrogen plasma for physical and chemical modifications. The surface modification was based on the concept of adsorption-desorption of plasma species and surface entities of films. Energetic chemical species of microwave plasma are adsorbed, leading to desorbtion of the surface carbon atoms due to energy and momentum exchange. The interaction of such reactive species with DLC films enhanced the roughness, surface defects and dangling bonds of carbon atoms. Adsorbed hydrogen, oxygen and nitrogen formed a covalent network while saturating the dangling carbon bonds around the tetrahedral sp3 valency. The modified surface chemical affinity depends upon the charge carriers and electron covalency of the adsorbed atoms. The contact angle of chemically reconstructed surface increases when a water droplet interacts either through hydrogen or van dear Waals bonding. These weak interactions influenced the wetting property of the DLC surface to a great extent.

The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface

NASA Astrophysics Data System (ADS)

Le, Duy; Aminpour, Maral; Kiejna, Adam; Rahman, Talat S.

2012-06-01

We present the results of ab initio electronic structure calculations for the adsorption characteristics of three amine molecules on Au(111), which show that the inclusion of van der Waals interactions between the isolated molecule and the surface leads in general to good agreement with experimental data on the binding energies. Each molecule, however, adsorbs with a small tilt angle (between -5 and 9°). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24°) measured by photoemission experiments, when intermolecular (van der Waals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of van der Waals interactions to molecule-surface binding energy, but also that of intermolecular interactions, often considered secondary to that between the molecule and the surface, in determining the adsorption geometry and pattern formation.

Combined use of vancomycin-modified Ag-coated magnetic nanoparticles and secondary enhanced nanoparticles for rapid surface-enhanced Raman scattering detection of bacteria.

PubMed

Wang, Chongwen; Gu, Bing; Liu, Qiqi; Pang, Yuanfeng; Xiao, Rui; Wang, Shengqi

2018-01-01

Pathogenic bacteria have always been a significant threat to human health. The detection of pathogens needs to be rapid, accurate, and convenient. We present a sensitive surface-enhanced Raman scattering (SERS) biosensor based on the combination of vancomycin-modified Ag-coated magnetic nanoparticles (Fe 3 O 4 @Ag-Van MNPs) and Au@Ag nanoparticles (NPs) that can effectively capture and discriminate bacterial pathogens from solution. The high-performance Fe 3 O 4 @Ag MNPs were modified with vancomycin and used as bacteria capturer for magnetic separation and enrichment. The modified MNPS were found to exhibit strong affinity with a broad range of Gram-positive and Gram-negative bacteria. After separating and rinsing bacteria, Fe 3 O 4 @Ag-Van MNPs and Au@Ag NPs were synergistically used to construct a very large number of hot spots on bacteria cells, leading to ultrasensitive SERS detection. The dominant merits of our dual enhanced strategy included high bacterial-capture efficiency (>65%) within a wide pH range (pH 3.0-11.0), a short assay time (<30 min), and a low detection limit (5×10 2 cells/mL). Moreover, the spiked tests show that this method is still valid in milk and blood samples. Owing to these capabilities, the combined system enabled the sensitive and specific discrimination of different pathogens in complex solution, as verified by its detection of Gram-positive bacterium Escherichia coli , Gram-positive bacterium Staphylococcus aureus , and methicillin-resistant S. aureus . This method has great potential for field applications in food safety, environmental monitoring, and infectious disease diagnosis.

Combined use of vancomycin-modified Ag-coated magnetic nanoparticles and secondary enhanced nanoparticles for rapid surface-enhanced Raman scattering detection of bacteria

PubMed Central

Pang, Yuanfeng; Xiao, Rui; Wang, Shengqi

2018-01-01

Background Pathogenic bacteria have always been a significant threat to human health. The detection of pathogens needs to be rapid, accurate, and convenient. Methods We present a sensitive surface-enhanced Raman scattering (SERS) biosensor based on the combination of vancomycin-modified Ag-coated magnetic nanoparticles (Fe3O4@Ag-Van MNPs) and Au@Ag nanoparticles (NPs) that can effectively capture and discriminate bacterial pathogens from solution. The high-performance Fe3O4@Ag MNPs were modified with vancomycin and used as bacteria capturer for magnetic separation and enrichment. The modified MNPS were found to exhibit strong affinity with a broad range of Gram-positive and Gram-negative bacteria. After separating and rinsing bacteria, Fe3O4@Ag-Van MNPs and Au@Ag NPs were synergistically used to construct a very large number of hot spots on bacteria cells, leading to ultrasensitive SERS detection. Results The dominant merits of our dual enhanced strategy included high bacterial-capture efficiency (>65%) within a wide pH range (pH 3.0–11.0), a short assay time (<30 min), and a low detection limit (5×102 cells/mL). Moreover, the spiked tests show that this method is still valid in milk and blood samples. Owing to these capabilities, the combined system enabled the sensitive and specific discrimination of different pathogens in complex solution, as verified by its detection of Gram-positive bacterium Escherichia coli, Gram-positive bacterium Staphylococcus aureus, and methicillin-resistant S. aureus. Conclusion This method has great potential for field applications in food safety, environmental monitoring, and infectious disease diagnosis. PMID:29520142

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

PubMed Central

Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei; Perdew, John P.

2017-01-01

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov–Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew–Burke–Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn–Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment. PMID:29042509

Quasiparticle mass enhancement close to the quantum critical point in BaFe2(As(1-x)P(x))2.

PubMed

Walmsley, P; Putzke, C; Malone, L; Guillamón, I; Vignolles, D; Proust, C; Badoux, S; Coldea, A I; Watson, M D; Kasahara, S; Mizukami, Y; Shibauchi, T; Matsuda, Y; Carrington, A

2013-06-21

We report a combined study of the specific heat and de Haas-van Alphen effect in the iron-pnictide superconductor BaFe2(As(1-x)P(x))2. Our data when combined with results for the magnetic penetration depth give compelling evidence for the existence of a quantum critical point close to x=0.30 which affects the majority of the Fermi surface by enhancing the quasiparticle mass. The results show that the sharp peak in the inverse superfluid density seen in this system results from a strong increase in the quasiparticle mass at the quantum critical point.

Measurements of Propeller-Induced Unsteady Surface Force and Pressures

DTIC Science & Technology

1986-12-01

investigations using foreshortened hull models in the determination of cavitating propeller-induced pressure pulses include van Manen , 46 Huse,47 van Oossanen...Nov 1974). 46. van Manen , J.D., "The Effect of Cavitation on the Interaction Between Propeller and Ship’s Hull, "International Shipbuilding Progress...and van der Kooij,48 and van der Kooij and Jonk. 49 Examples of more recent publications that have either made use of results from dummy model tests or

The "Discernment of a Human Face" in Research: A Reaction to Van Hesteren's Human Science and Counselling.

ERIC Educational Resources Information Center

Knowles, Don

1986-01-01

Responds to Van Hesteren's advocacy of a "human science" orientation, using constructs and analytical methods from phenomenology to enhance methodology. Approves of a philosophy of science and of a self-perspective. Questions the need for complex terminology, Van Hesteren's definition of what constitutes research, quantification, and…

A Surface Panel Method for the Hydrodynamic Analysis of Ducted Propellers

DTIC Science & Technology

1987-01-01

Flow About Arbitrary Three-Dimensional Lifting Bodies," Technical Report MDC J5679-01, McDonnell Douglas Corp., Oct. 197. 32 Van Manen , J. D...to that developed by Van Houten (4] for use with his vortex of a control point is less than the radius of the true surface. lattice ducted propeller...Boswell, R. J. and Miller, M. L., "Unsteady Propeller Load- erlands, 1983. ing-Measurement, Correlation, with Theory and Parametric 4 Van Houten, R

Theory of Solid Surfaces.

DTIC Science & Technology

1976-05-01

of low—energy e~1ectrons by ti ght—bi ndimg electrons ”. 3. Phys. C 8, 1087—1098. 39. IN CLESF IELD , J . E . and WIKBORG , E. “The van der Waals...very good numerical results. An alternative nt~ erical scheme which holds out promise is by Van der Avoird ’s group at T~ megen, Netherlands , where...with Van der 1~aals interactions between metals and using the experience gained at surfaces to help produc e a more consistent many body potential

Computer Simulation of the Forces Acting on the Polystyrene Probe Submerged into the Succinonitrile Near Phase Transition

NASA Technical Reports Server (NTRS)

Bune, Andris V.; Kaukler, William F.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. At mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. The model of cantilever oscillations is applicable to both non-contact and "tapping" AFM. This model can be farther enhanced to describe nanoparticle manipulation by cantilever. At microscopic level tip contamination and details of tip-surface interaction can be simulated using molecular dynamics approach. Integration of mesoscale model with molecular dynamic model is discussed.

Phase-Defined van der Waals Schottky Junctions with Significantly Enhanced Thermoelectric Properties.

PubMed

Wang, Qiaoming; Yang, Liangliang; Zhou, Shengwen; Ye, Xianjun; Wang, Zhe; Zhu, Wenguang; McCluskey, Matthew D; Gu, Yi

2017-07-06

We demonstrate a van der Waals Schottky junction defined by crystalline phases of multilayer In 2 Se 3 . Besides ideal diode behaviors and the gate-tunable current rectification, the thermoelectric power is significantly enhanced in these junctions by more than three orders of magnitude compared with single-phase multilayer In 2 Se 3 , with the thermoelectric figure-of-merit approaching ∼1 at room temperature. Our results suggest that these significantly improved thermoelectric properties are not due to the 2D quantum confinement effects but instead are a consequence of the Schottky barrier at the junction interface, which leads to hot carrier transport and shifts the balance between thermally and field-driven currents. This "bulk" effect extends the advantages of van der Waals materials beyond the few-layer limit. Adopting such an approach of using energy barriers between van der Waals materials, where the interface states are minimal, is expected to enhance the thermoelectric performance in other 2D materials as well.

Theoretical Foundation of Zisman's Empirical Equation for Wetting of Liquids on Solid Surfaces

ERIC Educational Resources Information Center

Zhu, Ruzeng; Cui, Shuwen; Wang, Xiaosong

2010-01-01

Theories of wetting of liquids on solid surfaces under the condition that van der Waals force is dominant are briefly reviewed. We show theoretically that Zisman's empirical equation for wetting of liquids on solid surfaces is a linear approximation of the Young-van der Waals equation in the wetting region, and we express the two parameters in…

Van der Waals model for phase transitions in thermoresponsive surface films.

PubMed

McCoy, John D; Curro, John G

2009-05-21

Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

How far could energy transport within a single crystal

NASA Astrophysics Data System (ADS)

Zhang, Yifan; Che, Yanke; Zhao, Jincai; Steve, Granick

Efficient transport of excitation energy over long distance is a vital process in light-harvesting systems and molecular electronics. The energy transfer distance is largely restricted by the probability decay of the exciton when hopping within a single crystal. Here, we fabricated an organic single crystal within which the energy could transfer more than 100 μm, a distance only limited by its crystal size. Our system could be regarded as a ``Sprint relay game'' performing on different surface of tracks. Photoinduced ``athletes'' (excitons) triggered intermolecular ``domino'' reaction to propagate energy for a long distance. In addition, athletes with the same ability runs much farther on smooth ideal track (single crystal assembled from merely van der Waals interaction) than bumpy mud track (crystal assembled from combination of pi-stacking, hydrogen bond and van der Waals interactions). Our finding presents new physics on enhancing energy transfer length within a single crystal. Current Affiliation: Institute for Basic Science, South Korea.

Selectively enhanced photocurrent generation in twisted bilayer graphene with van Hove singularity

PubMed Central

Yin, Jianbo; Wang, Huan; Peng, Han; Tan, Zhenjun; Liao, Lei; Lin, Li; Sun, Xiao; Koh, Ai Leen; Chen, Yulin; Peng, Hailin; Liu, Zhongfan

2016-01-01

Graphene with ultra-high carrier mobility and ultra-short photoresponse time has shown remarkable potential in ultrafast photodetection. However, the broad and weak optical absorption (∼2.3%) of monolayer graphene hinders its practical application in photodetectors with high responsivity and selectivity. Here we demonstrate that twisted bilayer graphene, a stack of two graphene monolayers with an interlayer twist angle, exhibits a strong light–matter interaction and selectively enhanced photocurrent generation. Such enhancement is attributed to the emergence of unique twist-angle-dependent van Hove singularities, which are directly revealed by spatially resolved angle-resolved photoemission spectroscopy. When the energy interval between the van Hove singularities of the conduction and valance bands matches the energy of incident photons, the photocurrent generated can be significantly enhanced (up to ∼80 times with the integration of plasmonic structures in our devices). These results provide valuable insight for designing graphene photodetectors with enhanced sensitivity for variable wavelength. PMID:26948537

Research Update: Fast and tunable nanoionics in vertically aligned nanostructured films

NASA Astrophysics Data System (ADS)

Lee, Shinbuhm; MacManus-Driscoll, Judith L.

2017-04-01

This review provides the design principles to develop new nanoionic applications using vertically aligned nanostructured (VAN) thin films, incorporating two phases which self-assemble in one film. Tunable nanoionics has attracted great attention for energy and device applications, such as ion batteries, solid oxide fuel cells, catalysts, memories, and neuromorphic devices. Among many proposed device architectures, VAN films have strong potential for nanoionic applications since they show enhanced ionic conductivity and tunability. Here, we will review the recent progress on state-of-the-art nanoionic applications, which have been realized by using VAN films. In many VAN systems made by the inclusion of an oxygen ionic insulator, it is found that ions flow through the vertical heterointerfaces. The observation is consistent with structural incompatibility at the vertical heteroepitaxial interfaces resulting in oxygen deficiency in one of the phases and hence to oxygen ion conducting pathways. In other VAN systems where one of the phases is an ionic conductor, ions flow much faster within the ionic conducting phase than within the corresponding plain film. The improved ionic conduction coincides with much improved crystallinity in the ionically conducting nanocolumnar phase, induced by use of the VAN structure. Furthermore, for both cases Joule heating effects induced by localized ionic current flow also play a role for enhanced ionic conductivity. Nanocolumn stoichiometry and strain are other important parameters for tuning ionic conductivity in VAN films. Finally, double-layered VAN film architectures are discussed from the perspective of stabilizing VAN structures which would be less stable and hence less perfect when grown on standard substrates.

Fermi surface properties of NbAs2 studied by de Haas-van Alphen oscillation

NASA Astrophysics Data System (ADS)

Singha, Ratnadwip; Mandal, Prabhat

2018-04-01

We have grown high quality single crystal of NbAs2, a member of the transition metal dipnictide family and measured magnetotransport properties. Very large magnetoresistance ˜1.3×105 % has been observed at 2 K with 9 T magnetic field. The Fermi surface properties have been studied by de Haas-van Alphen oscillation technique. The Fermi surface is highly anisotropic and consists of multiple Fermi pockets. From quantum oscillation results, different Fermi surface related parameters have been quantified.

Evidence of van Hove singularities in ordered grain boundaries of graphene.

PubMed

Ma, Chuanxu; Sun, Haifeng; Zhao, Yeliang; Li, Bin; Li, Qunxiang; Zhao, Aidi; Wang, Xiaoping; Luo, Yi; Yang, Jinlong; Wang, Bing; Hou, J G

2014-06-06

It has long been under debate whether the electron transport performance of graphene could be enhanced by the possible occurrence of van Hove singularities in grain boundaries. Here, we provide direct experimental evidence to confirm the existence of van Hove singularity states close to the Fermi energy in certain ordered grain boundaries using scanning tunneling microscopy. The intrinsic atomic and electronic structures of two ordered grain boundaries, one with alternative pentagon and heptagon rings and the other with alternative pentagon pair and octagon rings, are determined. It is firmly verified that the carrier concentration and, thus, the conductance around ordered grain boundaries can be significantly enhanced by the van Hove singularity states. This finding strongly suggests that a graphene nanoribbon with a properly embedded ordered grain boundary can be a promising structure to improve the performance of graphene-based electronic devices.

The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study.

PubMed

Wang, Jiayong; Yang, Mo; Deng, Debing; Qiu, Shuxia

2017-08-11

To explore the adsorption mechanism of NO, NH 3 , N 2 on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N 2 physisorption, and N 2 is the least likely to adsorb on a carbon surface. Modification of carbon materials to decorate basic or acidic functional groups could enhance the NH 3 physisorption because of hydrogen bonding or electrostatic interactions, however, NO physisorption on a carbon surface is poor. Zig-zag sites are more reactive than armchair sites when these gas molecules absorb on the edge sites of carbon surface. Graphical abstract NH 3 , N 2 , NO adsortion on carbon surface.

Discriminating Sea Spikes in Incoherent Radar Measurements of Sea Clutter

DTIC Science & Technology

2008-03-01

het detecteren echter niet te verwachten dat bet gebruik van sea spikes te onderzoeken. Een van deze modellen zal leiden tot een Auteur (s) dergelijk...report I TNO-DV 2008 A067 6/33 Abbreviations CFAR Constant False-Alarm Rate CST Composite Surface Theory FFT Fast Fourier Transform PDF Probability Density...described by the composite surface theory (CST). This theory describes the sea surface as small Bragg-resonant capillary waves riding on top of

Utilizing van der Waals Slippery Interfaces to Enhance the Electrochemical Stability of Silicon Film Anodes in Lithium-Ion Batteries.

PubMed

Basu, Swastik; Suresh, Shravan; Ghatak, Kamalika; Bartolucci, Stephen F; Gupta, Tushar; Hundekar, Prateek; Kumar, Rajesh; Lu, Toh-Ming; Datta, Dibakar; Shi, Yunfeng; Koratkar, Nikhil

2018-04-25

High specific capacity anode materials such as silicon (Si) are increasingly being explored for next-generation, high performance lithium (Li)-ion batteries. In this context, Si films are advantageous compared to Si nanoparticle based anodes since in films the free volume between nanoparticles is eliminated, resulting in very high volumetric energy density. However, Si undergoes volume expansion (contraction) under lithiation (delithiation) of up to 300%. This large volume expansion leads to stress build-up at the interface between the Si film and the current collector, leading to delamination of Si from the surface of the current collector. To prevent this, adhesion promotors (such as chromium interlayers) are often used to strengthen the interface between the Si and the current collector. Here, we show that such approaches are in fact counter-productive and that far better electrochemical stability can be obtained by engineering a van der Waals "slippery" interface between the Si film and the current collector. This can be accomplished by simply coating the current collector surface with graphene sheets. For such an interface, the Si film slips with respect to the current collector under lithiation/delithiation, while retaining electrical contact with the current collector. Molecular dynamics simulations indicate (i) less stress build-up and (ii) less stress "cycling" on a van der Waals slippery substrate as opposed to a fixed interface. Electrochemical testing confirms more stable performance and much higher Coulombic efficiency for Si films deposited on graphene-coated nickel (i.e., slippery interface) as compared to conventional nickel current collectors.

Aqueous gating of van der Waals materials on bilayer nanopaper.

PubMed

Bao, Wenzhong; Fang, Zhiqiang; Wan, Jiayu; Dai, Jiaqi; Zhu, Hongli; Han, Xiaogang; Yang, Xiaofeng; Preston, Colin; Hu, Liangbing

2014-10-28

In this work, we report transistors made of van der Waals materials on a mesoporous paper with a smooth nanoscale surface. The aqueous transistor has a novel planar structure with source, drain, and gate electrodes on the same surface of the paper, while the mesoporous paper is used as an electrolyte reservoir. These transistors are enabled by an all-cellulose paper with nanofibrillated cellulose (NFC) on the top surface that leads to an excellent surface smoothness, while the rest of the microsized cellulose fibers can absorb electrolyte effectively. Based on two-dimensional van der Waals materials, including MoS2 and graphene, we demonstrate high-performance transistors with a large on-off ratio and low subthreshold swing. Such planar transistors with absorbed electrolyte gating can be used as sensors integrated with other components to form paper microfluidic systems. This study is significant for future paper-based electronics and biosensors.

Single-bubble dynamics in pool boiling of one-component fluids.

PubMed

Xu, Xinpeng; Qian, Tiezheng

2014-06-01

We numerically investigate the pool boiling of one-component fluids with a focus on the effects of surface wettability on the single-bubble dynamics. We employed the dynamic van der Waals theory [Phys. Rev. E 75, 036304 (2007)], a diffuse-interface model for liquid-vapor flows involving liquid-vapor transition in nonuniform temperature fields. We first perform simulations for bubbles on homogeneous surfaces. We find that an increase in either the contact angle or the surface superheating can enhance the bubble spreading over the heating surface and increase the bubble departure diameter as well and therefore facilitate the transition into film boiling. We then examine the dynamics of bubbles on patterned surfaces, which incorporate the advantages of both hydrophobic and hydrophilic surfaces. The central hydrophobic region increases the thermodynamic probability of bubble nucleation while the surrounding hydrophilic region hinders the continuous bubble spreading by pinning the contact line at the hydrophobic-hydrophilic intersection. This leads to a small bubble departure diameter and therefore prevents the transition from nucleate boiling into film boiling. With the bubble nucleation probability increased and the bubble departure facilitated, the efficiency of heat transfer on such patterned surfaces is highly enhanced, as observed experimentally [Int. J. Heat Mass Transfer 57, 733 (2013)]. In addition, the stick-slip motion of contact line on patterned surfaces is demonstrated in one-component fluids, with the effect weakened by surface superheating.

A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

PubMed

Wang, Jianlong; Nguyen, Anh V

2017-12-01

Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Van der Waals heterojunction diode composed of WS2 flake placed on p-type Si substrate

NASA Astrophysics Data System (ADS)

Aftab, Sikandar; Farooq Khan, M.; Min, Kyung-Ah; Nazir, Ghazanfar; Afzal, Amir Muhammad; Dastgeer, Ghulam; Akhtar, Imtisal; Seo, Yongho; Hong, Suklyun; Eom, Jonghwa

2018-01-01

P-N junctions represent the fundamental building blocks of most semiconductors for optoelectronic functions. This work demonstrates a technique for forming a WS2/Si van der Waals junction based on mechanical exfoliation. Multilayered WS2 nanoflakes were exfoliated on the surface of bulk p-type Si substrates using a polydimethylsiloxane stamp. We found that the fabricated WS2/Si p-n junctions exhibited rectifying characteristics. We studied the effect of annealing processes on the performance of the WS2/Si van der Waals p-n junction and demonstrated that annealing improved its electrical characteristics. However, devices with vacuum annealing have an enhanced forward-bias current compared to those annealed in a gaseous environment. We also studied the top-gate-tunable rectification characteristics across the p-n junction interface in experiments as well as density functional theory calculations. Under various temperatures, Zener breakdown occurred at low reverse-bias voltages, and its breakdown voltage exhibited a negative coefficient of temperature. Another breakdown voltage was observed, which increased with temperature, suggesting a positive coefficient of temperature. Therefore, such a breakdown can be assigned to avalanche breakdown. This work demonstrates a promising application of two-dimensional materials placed directly on conventional bulk Si substrates.

Multi-millennia simulation of Greenland deglaciation from the Max-Plank-Institute Model (MPI-ISM) 2xCO2 simulation

NASA Astrophysics Data System (ADS)

Cabot, Vincent; Vizcaino, Miren; Mikolajewicz, Uwe

2016-04-01

Long-term ice sheet and climate coupled simulations are of great interest since they assess how the Greenland Ice Sheet (GrIS) will respond to global warming and how GrIS changes will impact on the climate system. We have run the Max-Plank-Institute Earth System Model coupled with an Ice Sheet Model (SICOPOLIS) over a time period of 10500 years under two times CO2 forcing. This is a coupled atmosphere (ECHAM5T31), ocean (MPI-OM), dynamic vegetation (LPJ), and ice sheet (SICOPOLIS, 10 km horizontal resolution) model. Given the multi-millennia simulation, the horizontal spatial resolution of the atmospheric component is relatively coarse (3.75°). A time-saving technique (asynchronous coupling) is used once the global climate reaches quasi-equilibrium. In our doubling-CO2 simulation, the GrIS is expected to break up into two pieces (one ice cap in the far north on one ice sheet in the south and east) after 3000 years. During the first 500 simulation years, the GrIS climate and surface mass balance (SMB) are mainly affected by the greenhouse effect-forced climate change. After the simulated year 500, the global climate reaches quasi-equilibrium. Henceforth Greenland climate change is mainly due to ice sheet decay. GrIS albedo reduction enhances melt and acts as a powerful feedback for deglaciation. Due to increased cloudiness in the Arctic region as a result of global climate change, summer incoming shortwave radiation is substantially reduced over Greenland, reducing deglaciation rates. At the end of the simulation, Greenland becomes green with forest growing over the newly deglaciated regions. References: Helsen, M. M., van de Berg, W. J., van de Wal, R. S. W., van den Broeke, M. R., and Oerlemans, J. (2013), Coupled regional climate-ice-sheet simulation shows limited Greenland ice loss during the Eemian, Climate of the Past, 9, 1773-1788, doi: 10.5194/cp-9-1773-2013 Helsen, M. M., van de Wal, R. S. W., van den Broeke, M. R., van de Berg, W. J., and Oerlemans, J. (2015), Coupling of climate models and ice sheet models by the surface mass balance gradients: application to the Greenland Ice Sheet, The Cryosphere, 6, 255-272, doi: 10.5194/tc-6-255-2012 Robinson, A., Calov, R., and Ganopolski, A. (2011), Greenland ice sheet model parameters constrained using simulations of the Eemian Interglacial, Climate of the Past, 7, 381-396, doi: 10.5194/cp-7-381-2011 Vizcaino, M., Mikolajewicz, U., Ziemen, F., Rodehacke, C. B., Greve, R., and van den Broeke, M. R. (2015), Coupled simulations of Greenland Ice Sheet and climate change up to A.D. 2300, Geophysical Research Letters, 42, doi: 10.1002/2014GL061142

Enhancing Historical Reasoning: A Strategy Including Formative Assessment with Systematic Continuous Feedback

ERIC Educational Resources Information Center

Méndez, Sergio; Tirado, Felipe

2016-01-01

Learning History promotes students' reasoning. According to Van Drie & Van Boxtel (2008), historical reasoning involves six elements: substantive concepts, metaconcepts, asking historical questions, using sources, contextualization, and argumentation. Although there are didactic strategies that promote historical reasoning, these do not…

Towards understanding the effects of van der Waals strengths on the electric double-layer structures and capacitive behaviors

NASA Astrophysics Data System (ADS)

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

2017-10-01

Solid-liquid interactions are considered to play a crucial role in charge storage capability of electric double-layer capacitors (EDLCs). In this work, effects of van der Waals (VDW) strengths on the EDL structures and capacitive performances within two representative electrolytes of solvated aqueous solutions and solvent-free ionic liquids are illuminated by molecular dynamics simulations. Single crystalline metals with similar lattice constant but diverse VDW potentials are employed as electrodes. Upon enhancing VDW strengths, capacitance of aqueous electrolytes first increases conspicuously by ∼34.0% and then descends, manifesting a non-monotonic trend, which goes beyond traditional perspectives. Such unusual observation is interpreted by the excluded-volume effects stemmed from ion-solvent competitions. Stimulated by predominant coulombic interactions, more ions are aggregated at the interface despite of the increasing VDW potentials, facilitating superior screening efficiency and capacitance. However, further enhancing strengths preferentially attracts more solvents instead of ions to the electrified surface, which in turn strikingly repels ions from Helmholtz layers, deteriorating electrode capacitance. An essentially similar feather is also recognized for ionic liquids, while the corresponding mechanisms are prominently ascribed to the suppressed ionic separations issued from cation-anion competitions. We highlight that constructing electrode materials with a moderate-hydrophilicity could further advance the performances of EDLCs.

Anisotropy of the Fermi surface, Fermi velocity, many-body enhancement, and superconducting energy gap in Nb

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

Crabtree, G.W.; Dye, D.H.; Karim, D.P.

1987-02-01

The detailed angular dependence of the Fermi radius k/sub F/, the Fermi velocity v/sub F/(k), the many-body enhancement factor lambda(k), and the superconducting energy gap ..delta..(k), for electrons on the Fermi surface of Nb are derived with use of the de Haas--van Alphen (dHvA) data of Karim, Ketterson, and Crabtree (J. Low Temp. Phys. 30, 389 (1978)), a Korringa-Kohn-Rostoker parametrization scheme, and an empirically adjusted band-structure calculation of Koelling. The parametrization is a nonrelativistic five-parameter fit allowing for cubic rather than spherical symmetry inside the muffin-tin spheres. The parametrized Fermi surface gives a detailed interpretation of the previously unexplained kappa,more » ..cap alpha..', and ..cap alpha..'' orbits in the dHvA data. Comparison of the parametrized Fermi velocities with those of the empirically adjusted band calculation allow the anisotropic many-body enhancement factor lambda(k) to be determined. Theoretical calculations of the electron-phonon interaction based on the tight-binding model agree with our derived values of lambda(k) much better than those based on the rigid-muffin-tin approximation. The anisotropy in the superconducting energy gap ..delta..(k) is estimated from our results for lambda(k), assuming weak anisotropy.« less

Anisotropy of the Fermi surface, Fermi velocity, many-body enhancement, and superconducting energy gap in Nb

NASA Astrophysics Data System (ADS)

Crabtree, G. W.; Dye, D. H.; Karim, D. P.; Campbell, S. A.; Ketterson, J. B.

1987-02-01

The detailed angular dependence of the Fermi radius kF, the Fermi velocity vF(k), the many-body enhancement factor λ(k), and the superconducting energy gap Δ(k), for electrons on the Fermi surface of Nb are derived with use of the de Haas-van Alphen (dHvA) data of Karim, Ketterson, and Crabtree [J. Low Temp. Phys. 30, 389 (1978)], a Korringa-Kohn-Rostoker parametrization scheme, and an empirically adjusted band-structure calculation of Koelling. The parametrization is a nonrelativistic five-parameter fit allowing for cubic rather than spherical symmetry inside the muffin-tin spheres. The parametrized Fermi surface gives a detailed interpretation of the previously unexplained κ, α', and α'' orbits in the dHvA data. Comparison of the parametrized Fermi velocities with those of the empirically adjusted band calculation allow the anisotropic many-body enhancement factor λ(k) to be determined. Theoretical calculations of the electron-phonon interaction based on the tight-binding model agree with our derived values of λ(k) much better than those based on the rigid-muffin-tin approximation. The anisotropy in the superconducting energy gap Δ(k) is estimated from our results for λ(k), assuming weak anisotropy.

Photoluminescence enhancement of monolayer tungsten disulfide in complicated plasmonic microstructures

NASA Astrophysics Data System (ADS)

Zhou, Yi; Hu, Xiaoyong; Gao, Wei; Song, Hanfa; Chu, Saisai; Yang, Hong; Gong, Qihuang

2018-06-01

Two-dimensional van der Waals materials are interesting for fundamental physics exploration and device applications because of their attractive physical properties. Here, we report a strategy to realize photoluminescence (PL) enhancement of two-dimensional transition-metal dichalcogenides (TMDCs) in the visible range using a plasmonic microstructure with patterned gold nanoantennas and a metal-insulator-semiconductor-insulator-metal structure. The PL intensity was enhanced by a factor of two under Y-polarization due to the increased radiative decay rate by the surface plasmon radiation channel in the gold nanoantennas and the decreased nonradiative decay rate by suppressing exciton quenching in the SiO2 isolation layer. The fluorescence lifetime of monolayer tungsten disulfide in this structure was shorter than that of a sample without patterned gold nanoantennas. Tailoring the light-matter interactions between two-dimensional TMDCs and plasmonic nanostructures may provide highly efficient optoelectronic devices such as TMDC-based light emitters.

Measuring the thermal boundary resistance of van der Waals contacts using an individual carbon nanotube.

PubMed

Hirotani, Jun; Ikuta, Tatsuya; Nishiyama, Takashi; Takahashi, Koji

2013-01-16

Interfacial thermal transport via van der Waals interaction is quantitatively evaluated using an individual multi-walled carbon nanotube bonded on a platinum hot-film sensor. The thermal boundary resistance per unit contact area was obtained at the interface between the closed end or sidewall of the nanotube and platinum, gold, or a silicon dioxide surface. When taking into consideration the surface roughness, the thermal boundary resistance at the sidewall is found to coincide with that at the closed end. A new finding is that the thermal boundary resistance between a carbon nanotube and a solid surface is independent of the materials within the experimental errors, which is inconsistent with a traditional phonon mismatch model, which shows a clear material dependence of the thermal boundary resistance. Our data indicate the inapplicability of existing phonon models when weak van der Waals forces are dominant at the interfaces.

Single-bubble dynamics in pool boiling of one-component fluids

NASA Astrophysics Data System (ADS)

Xu, Xinpeng; Qian, Tiezheng

2014-06-01

We numerically investigate the pool boiling of one-component fluids with a focus on the effects of surface wettability on the single-bubble dynamics. We employed the dynamic van der Waals theory [Phys. Rev. E 75, 036304 (2007), 10.1103/PhysRevE.75.036304], a diffuse-interface model for liquid-vapor flows involving liquid-vapor transition in nonuniform temperature fields. We first perform simulations for bubbles on homogeneous surfaces. We find that an increase in either the contact angle or the surface superheating can enhance the bubble spreading over the heating surface and increase the bubble departure diameter as well and therefore facilitate the transition into film boiling. We then examine the dynamics of bubbles on patterned surfaces, which incorporate the advantages of both hydrophobic and hydrophilic surfaces. The central hydrophobic region increases the thermodynamic probability of bubble nucleation while the surrounding hydrophilic region hinders the continuous bubble spreading by pinning the contact line at the hydrophobic-hydrophilic intersection. This leads to a small bubble departure diameter and therefore prevents the transition from nucleate boiling into film boiling. With the bubble nucleation probability increased and the bubble departure facilitated, the efficiency of heat transfer on such patterned surfaces is highly enhanced, as observed experimentally [Int. J. Heat Mass Transfer 57, 733 (2013), 10.1016/j.ijheatmasstransfer.2012.10.080]. In addition, the stick-slip motion of contact line on patterned surfaces is demonstrated in one-component fluids, with the effect weakened by surface superheating.

Multi-Million Atom Molecular Dynamics Simulations of Shocked Materials

DTIC Science & Technology

2006-11-01

chose this system for two reasons: First, accurate and widely tested atomistic models are available (van Beest et. al., 1990; Yuan and Cormack...Surface (PES) We have identified a model of silica (van Beest et. al., 1990) that has been extensively tested and that predicts several polymorphic...states (Saika-Voivod et. al., 2004). This model, hereafter denoted as the BKS model after its authors (van Beest et. al., 1990), assumes that the

Amorphous titanium-oxide supercapacitors.

PubMed

Fukuhara, Mikio; Kuroda, Tomoyuki; Hasegawa, Fumihiko

2016-10-21

The electric capacitance of an amorphous TiO 2-x surface increases proportionally to the negative sixth power of the convex diameter d. This occurs because of the van der Waals attraction on the amorphous surface of up to 7 mF/cm 2 , accompanied by extreme enhanced electron trapping resulting from both the quantum-size effect and an offset effect from positive charges at oxygen-vacancy sites. Here we show that a supercapacitor, constructed with a distributed constant-equipment circuit of large resistance and small capacitance on the amorphous TiO 2-x surface, illuminated a red LED for 37 ms after it was charged with 1 mA at 10 V. The fabricated device showed no dielectric breakdown up to 1,100 V. Based on this approach, further advances in the development of amorphous titanium-dioxide supercapacitors might be attained by integrating oxide ribbons with a micro-electro mechanical system.

Amorphous titanium-oxide supercapacitors

NASA Astrophysics Data System (ADS)

Fukuhara, Mikio; Kuroda, Tomoyuki; Hasegawa, Fumihiko

2016-10-01

The electric capacitance of an amorphous TiO2-x surface increases proportionally to the negative sixth power of the convex diameter d. This occurs because of the van der Waals attraction on the amorphous surface of up to 7 mF/cm2, accompanied by extreme enhanced electron trapping resulting from both the quantum-size effect and an offset effect from positive charges at oxygen-vacancy sites. Here we show that a supercapacitor, constructed with a distributed constant-equipment circuit of large resistance and small capacitance on the amorphous TiO2-x surface, illuminated a red LED for 37 ms after it was charged with 1 mA at 10 V. The fabricated device showed no dielectric breakdown up to 1,100 V. Based on this approach, further advances in the development of amorphous titanium-dioxide supercapacitors might be attained by integrating oxide ribbons with a micro-electro mechanical system.

Adsorbed Natural Gas Storage in Optimized High Surface Area Microporous Carbon

NASA Astrophysics Data System (ADS)

Romanos, Jimmy; Rash, Tyler; Nordwald, Erik; Shocklee, Joshua Shawn; Wexler, Carlos; Pfeifer, Peter

2011-03-01

Adsorbed natural gas (ANG) is an attractive alternative technology to compressed natural gas (CNG) or liquefied natural gas (LNG) for the efficient storage of natural gas, in particular for vehicular applications. In adsorbants engineered to have pores of a few molecular diameters, a strong van der Walls force allows reversible physisorption of methane at low pressures and room temperature. Activated carbons were optimized for storage by varying KOH:C ratio and activation temperature. We also consider the effect of mechanical compression of powders to further enhance the volumetric storage capacity. We will present standard porous material characterization (BET surface area and pore-size distribution from subcritical N2 adsorption) and methane isotherms up to 250 bar at 293K. At sufficiently high pressure, specific surface area, methane binding energy and film density can be extracted from supercritical methane adsorption isotherms. Research supported by the California Energy Commission (500-08-022).

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

PubMed

Wahlberg, Nanna; Madsen, Anders Ø; Mikkelsen, Kurt V

2018-06-09

The nucleation processes of acetaminophen on poly(methyl methacrylate) and poly(vinyl acetate) have been investigated and the mechanisms of the processes are studied. This is achieved by a combination of theoretical models and computational investigations within the framework of a modified QM/MM method; a Coulomb-van der Waals model. We have combined quantum mechanical computations and electrostatic models at the atomistic level for investigating the stability of different orientations of acetaminophen on the polymer surfaces. Based on the Coulomb-van der Waals model, we have determined the most stable orientation to be a flat orientation, and the strongest interaction is seen between poly(vinyl acetate) and the molecule in a flat orientation in vacuum.

School Finance Litigation across the States: An Update.

ERIC Educational Resources Information Center

Verstegen, D. A., Ed.

This report is an update on eight state-level cases: (1) "School Financier Litigation in Minnesota" (Van D. Mueller), which states students are allowed enhanced access to suburban schools and to Minneapolis magnet schools; (2) "School Finance Litigation across the States--New Hampshire" (Van D. Mueller), which states the court ruled that property…

Optimal Item Pool Design for a Highly Constrained Computerized Adaptive Test

ERIC Educational Resources Information Center

He, Wei

2010-01-01

Item pool quality has been regarded as one important factor to help realize enhanced measurement quality for the computerized adaptive test (CAT) (e.g., Flaugher, 2000; Jensema, 1977; McBride & Wise, 1976; Reckase, 1976; 2003; van der Linden, Ariel, & Veldkamp, 2006; Veldkamp & van der Linden, 2000; Xing & Hambleton, 2004). However, studies are…

Van der waals forces on thin liquid films in capillary tubes

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

Herdt, G.C.; Swanson, L.W.

1993-10-01

A theory of the van der Waals attraction between a thin liquid films and a capillary tube is presented assuming the presence of a vapor-liquid interface. The model is based on the surface mode analysis method of van Kampen et al. Values for the van der Waals interaction energy per unit area were calculated for liquid films of pentane on a gold substrate assuming a thin liquid film. Results indicate that the effect of capillary curvature on the van der Waals interaction increases as the ratio of the liquid film thickness to the capillary radius is increased. This trend ismore » consistent with predictions based on the Hamaker theory. Deviations from results based on the Hamaker theory are easily explained in terms of retardation of the van der Waals interaction. Because the effect of capillary curvature increases in the regime where retardation effects become important, curvature effects constitute a small correction to the van der Waals forces in a capillary tube.« less

Macro-invertebrate decline in surface water polluted with imidacloprid: a rebuttal and some new analyses.

PubMed

Vijver, Martina G; van den Brink, Paul J

2014-01-01

Imidacloprid, the largest selling insecticide in the world, has received particular attention from scientists, policymakers and industries due to its potential toxicity to bees and aquatic organisms. The decline of aquatic macro-invertebrates due to imidacloprid concentrations in the Dutch surface waters was hypothesised in a recent paper by Van Dijk, Van Staalduinen and Van der Sluijs (PLOS ONE, May 2013). Although we do not disagree with imidacloprid's inherent toxicity to aquatic organisms, we have fundamental concerns regarding the way the data were analysed and interpreted. Here, we demonstrate that the underlying toxicity of imidacloprid in the field situation cannot be understood except in the context of other co-occurring pesticides. Although we agree with Van Dijk and co-workers that effects of imidacloprid can emerge between 13 and 67 ng/L we use a different line of evidence. We present an alternative approach to link imidacloprid concentrations and biological data. We analysed the national set of chemical monitoring data of the year 2009 to estimate the relative contribution of imidacloprid compared to other pesticides in relation to environmental quality target and chronic ecotoxicity threshold exceedances. Moreover, we assessed the relative impact of imidacloprid on the pesticide-induced potential affected fractions of the aquatic communities. We conclude that by choosing to test a starting hypothesis using insufficient data on chemistry and biology that are difficult to link, and by ignoring potential collinear effects of other pesticides present in Dutch surface waters Van Dijk and co-workers do not provide direct evidence that reduced taxon richness and abundance of macroinvertebrates can be attributed to the presence of imidacloprid only. Using a different line of evidence we expect ecological effects of imidacloprid at some of the exposure profiles measured in 2009 in the surface waters of the Netherlands.

Measuring the Adhesion Forces for the Multivalent Binding of Vancomycin-Conjugated Dendrimer to Bacterial Cell-Wall Peptide.

PubMed

Peterson, Elizabeth; Joseph, Christine; Peterson, Hannah; Bouwman, Rachael; Tang, Shengzhuang; Cannon, Jayme; Sinniah, Kumar; Choi, Seok Ki

2018-06-19

Multivalent ligand-receptor interaction provides the fundamental basis for the hypothetical notion that high binding avidity relates to the strong force of adhesion. Despite its increasing importance in the design of targeted nanoconjugates, an understanding of the physical forces underlying the multivalent interaction remains a subject of urgent investigation. In this study, we designed three vancomycin (Van)-conjugated dendrimers G5(Van) n ( n = mean valency = 0, 1, 4) for bacterial targeting with generation 5 (G5) poly(amidoamine) dendrimer as a multivalent scaffold and evaluated both their binding avidity and physical force of adhesion to a bacterial model surface by employing surface plasmon resonance (SPR) spectroscopy and atomic force microscopy. The SPR experiment for these conjugates was performed in a biosensor chip surface immobilized with a bacterial cell-wall peptide Lys-d-Ala-d-Ala. Of these, G5(Van) 4 bound most tightly with a K D of 0.34 nM, which represents an increase in avidity by 2 or 3 orders of magnitude relative to a monovalent conjugate G5(Van) 1 or free vancomycin, respectively. By single-molecule force spectroscopy, we measured the adhesion force between G5(Van) n and the same cell-wall peptide immobilized on the surface. The distribution of adhesion forces increased in proportion to vancomycin valency with the mean force of 134 pN at n = 4 greater than 96 pN at n = 1 at a loading rate of 5200 pN/s. In summary, our results are strongly supportive of the positive correlation between the avidity and adhesion force in the multivalent interaction of vancomycin nanoconjugates.

Data on the surface morphology of additively manufactured Ti-6Al-4V implants during processing by plasma electrolytic oxidation.

PubMed

van Hengel, Ingmar A J; Riool, Martijn; Fratila-Apachitei, Lidy E; Witte-Bouma, Janneke; Farrell, Eric; Zadpoor, Amir A; Zaat, Sebastian A J; Apachitei, Iulian

2017-08-01

Additively manufactured Ti-6Al-4V implants were biofunctionalized using plasma electrolytic oxidation. At various time points during this process scanning electron microscopy imaging was performed to analyze the surface morphology (van Hengel et al., 2017) [1]. This data shows the changes in surface morphology during plasma electrolytic oxidation. Data presented in this article are related to the research article "Selective laser melting porous metallic implants with immobilized silver nanoparticles kill and prevent biofilm formation by methicillin-resistant Staphylococcus aureus" (van Hengel et al., 2017) [1].

Adsorption of sugars on Al- and Ga-doped boron nitride surfaces: A computational study

NASA Astrophysics Data System (ADS)

Darwish, Ahmed A.; Fadlallah, Mohamed M.; Badawi, Ashraf; Maarouf, Ahmed A.

2016-07-01

Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a template surface study is at the heart of matter. Here, we study doped hexagonal boron nitride sheets (h-BNNs) as adsorbing and sensing template for glucose and glucosamine. Using first principles calculations, we find that the adsorption of glucose and glucosamine on h-BNNs is significantly enhanced by the substitutional doping of the sheet with Al and Ga. Including long range van der Waals corrections gives adsorption energies of about 2 eV. In addition to the charge transfer occurring between glucose and the Al/Ga-doped BN sheets, the adsorption alters the size of the band gap, allowing for optical detection of adsorption. We also find that Al-doped boron nitride sheet is better than Ga-doped boron nitride sheet to enhance the adsorption energy of glucose and glucosamine. The results of our work can be potentially utilized when designing support templates for glucose and glucosamine.

Van Allen Probes observations of structured whistler mode activity and coincident electron Landau acceleration inside a remnant plasmaspheric plume

NASA Astrophysics Data System (ADS)

Woodroffe, J. R.; Jordanova, V. K.; Funsten, H. O.; Streltsov, A. V.; Bengtson, M. T.; Kletzing, C. A.; Wygant, J. R.; Thaller, S. A.; Breneman, A. W.

2017-03-01

We present observations from the Van Allen Probes spacecraft that identify a region of intense whistler mode activity within a large density enhancement outside of the plasmasphere. We speculate that this density enhancement is part of a remnant plasmaspheric plume, with the observed wave being driven by a weakly anisotropic electron injection that drifted into the plume and became nonlinearly unstable to whistler emission. Particle measurements indicate that a significant fraction of thermal (<100 eV) electrons within the plume were subject to Landau acceleration by these waves, an effect that is naturally explained by whistler emission within a gradient and high-density ducting inside a density enhancement.

Hydration Repulsion between Carbohydrate Surfaces Mediated by Temperature and Specific Ions

PubMed Central

Chen, Hsieh; Cox, Jason R.; Ow, Hooisweng; Shi, Rena; Panagiotopoulos, Athanassios Z.

2016-01-01

Stabilizing colloids or nanoparticles in solution involves a fine balance between surface charges, steric repulsion of coating molecules, and hydration forces against van der Waals attractions. At high temperature and electrolyte concentrations, the colloidal stability of suspensions usually decreases rapidly. Here, we report a new experimental and simulation discovery that the polysaccharide (dextran) coated nanoparticles show ion-specific colloidal stability at high temperature, where we observed enhanced colloidal stability of nanoparticles in CaCl2 solution but rapid nanoparticle-nanoparticle aggregation in MgCl2 solution. The microscopic mechanism was unveiled in atomistic simulations. The presence of surface bound Ca2+ ions increases the carbohydrate hydration and induces strongly polarized repulsive water structures beyond at least three hydration shells which is farther-reaching than previously assumed. We believe leveraging the binding of strongly hydrated ions to macromolecular surfaces represents a new paradigm in achieving absolute hydration and colloidal stability for a variety of materials, particularly under extreme conditions. PMID:27334145

Shear strength of metal-sapphire contacts

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1976-01-01

The shear strength of polycrystalline Ag, Cu, Ni, and Fe contacts on clean (0001) sapphire has been studied in ultrahigh vacuum. Both clean metal surfaces and surfaces exposed to O2, Cl2, and C2H4 were used. The results indicate that there are two sources of strength of Al2O3-metal contacts: an intrinsic one that depends on the particular clean metal in contact with Al2O3 and an additional one due to intermediate films. The shear strength of the clean metal contacts correlated directly with the free energy of oxide formation for the lowest metal oxide, in accord with the hypothesis that a chemical bond is formed between metal cations and oxygen anions in the sapphire surface. Contacts formed by metals exposed to chlorine exhibited uniformly low shear strength indicative of van der Waals bonding between chlorinated metal surfaces and sapphire. Contacts formed by metals exposed to oxygen exhibited enhanced shear strength, in accord with the hypothesis that an intermediate oxide layer increases interfacial strength.

Enhancing Enantiomeric Separation with Strain: The Case of Serine on Cu(531)

DOE PAGES

Wang, Yonghui; Yang, Sha; Fuentes-Cabrera, Miguel; ...

2017-05-26

Serine has two enantiomers, d and l, which exhibit identical physical and chemical properties but have dramatically different physiological effects. For the pharmaceutical industry, it is very important to be able to separate both enantiomers. Here we study the enantioselectivity of the (531) surfaces of Cu, Ag, Au, and Pd using density functional theory with an accurate treatment of the van der Waals interactions. Among these surfaces, it is found that Cu(531) is the most efficient for energetically separating serine enantiomers. This greater efficiency is ultimately related to a conformational strain imposed in serine and most of all in themore » supporting substrate. Motivated by this, we decorated the step sites of Cu(531) with Ni atoms and showed that serine enantioselectivity increases by 36% as compared to that of pristine Cu(531). Furthermore, these results suggest that efficient enantiomeric separation of small chiral molecules could be achieved with bimetallic stepped surfaces for which strain, both in the surface and the molecule, increases significantly upon deposition.« less

Radiative heat transfer exceeding the blackbody limit between macroscale planar surfaces separated by a nanosize vacuum gap

NASA Astrophysics Data System (ADS)

Bernardi, Michael P.; Milovich, Daniel; Francoeur, Mathieu

2016-09-01

Using Rytov's fluctuational electrodynamics framework, Polder and Van Hove predicted that radiative heat transfer between planar surfaces separated by a vacuum gap smaller than the thermal wavelength exceeds the blackbody limit due to tunnelling of evanescent modes. This finding has led to the conceptualization of systems capitalizing on evanescent modes such as thermophotovoltaic converters and thermal rectifiers. Their development is, however, limited by the lack of devices enabling radiative transfer between macroscale planar surfaces separated by a nanosize vacuum gap. Here we measure radiative heat transfer for large temperature differences (~120 K) using a custom-fabricated device in which the gap separating two 5 × 5 mm2 intrinsic silicon planar surfaces is modulated from 3,500 to 150 nm. A substantial enhancement over the blackbody limit by a factor of 8.4 is reported for a 150-nm-thick gap. Our device paves the way for the establishment of novel evanescent wave-based systems.

Hydration Repulsion between Carbohydrate Surfaces Mediated by Temperature and Specific Ions

NASA Astrophysics Data System (ADS)

Chen, Hsieh; Cox, Jason R.; Ow, Hooisweng; Shi, Rena; Panagiotopoulos, Athanassios Z.

2016-06-01

Stabilizing colloids or nanoparticles in solution involves a fine balance between surface charges, steric repulsion of coating molecules, and hydration forces against van der Waals attractions. At high temperature and electrolyte concentrations, the colloidal stability of suspensions usually decreases rapidly. Here, we report a new experimental and simulation discovery that the polysaccharide (dextran) coated nanoparticles show ion-specific colloidal stability at high temperature, where we observed enhanced colloidal stability of nanoparticles in CaCl2 solution but rapid nanoparticle-nanoparticle aggregation in MgCl2 solution. The microscopic mechanism was unveiled in atomistic simulations. The presence of surface bound Ca2+ ions increases the carbohydrate hydration and induces strongly polarized repulsive water structures beyond at least three hydration shells which is farther-reaching than previously assumed. We believe leveraging the binding of strongly hydrated ions to macromolecular surfaces represents a new paradigm in achieving absolute hydration and colloidal stability for a variety of materials, particularly under extreme conditions.

Scanning tunneling spectroscopy of the surface states of Dirac fermions in thermoelectrics based on bismuth telluride

NASA Astrophysics Data System (ADS)

Lukyanova, L. N.; Makarenko, I. V.; Usov, O. A.; Dementev, P. A.

2018-05-01

The morphology of the interlayer van der Waals surface and differential tunneling conductance in p-Bi2‑xSbxTe3‑ySey solid solutions were studied by scanning tunneling microscopy and spectroscopy in dependence on compositions. The topological characteristics of the Dirac fermion surface states were determined. It was shown that the thermoelectric power factor and the material parameter enhance with the shift of the Dirac point to the top of the valence band with the increasing of atomic substitution in these thermoelectrics. A correlation between topological characteristics, power factor and material parameters was found. A growth contribution of the surface states is determined by an increase of the Fermi velocity for large atomic substitutions of Bi at x > 1.5 and small substitutions in the Te sublattice (y = 0.06). In compositions with smaller substitutions at x = (1–1.3) and y = (0.06–0.09), similar effect of the surface states is determined by raising the surface concentration of charge carriers.

Using Advanced Tabu Search Approaches to Perform Enhanced Air Mobility Command Operational Airlift Analyses - Phases II and III

DTIC Science & Technology

2006-10-31

Ross USN, Javier Barreiro and Jason Porter AMC: Mr. David L. Merrill, Maj David Van Veldhuizen PhD Mitre Inc. (USTRANSOM) Mr. Stuart Draper, Mr. Mark...interface (GUI), at the request of Lt Col Van Veldhuizen (AMC), to facilitate the use of McKinzie’s TPFDD automated editor/error corrector that was part of...and Van Veldhuizen (2006). This research addressed both the channel and contingency instances of air fleet loading at’ an APOE. In this process, Capt

Underneath the surface

NASA Astrophysics Data System (ADS)

Cofield, Calla

2009-02-01

Beneath the long green strokes of grass and blurry pink flowers of Vincent van Gogh's Patch of Grass, lies hidden the pale yellow face of a peasant woman, wrapped in shadow. In 1887, when Van Gogh painted over the portrait, he probably imagined that no-one would lay eyes on it again.

Enterococcus in surface waters from the Des Moines River (Iowa) watershed: location, persistence and vancomycin resistance.

PubMed

Larsen, Bryan; Essmann, Michael K; Geletta, Simon; Duff, Barbara

2012-01-01

The object of this study was to quantify vancomycin-resistant enterococci in surface water from Central Iowa obtained from April 2007 to August 2007. Water from established sampling sites in four watersheds was plated on bile-esculin agar. Presumptively identified enterococci were categorized as "above the level of concern" if the sample contained ≥ 107 CFU per 100 ml. Confirmation of isolates as enterococci was based on growth at elevated temperature in high salt and on Enterococcus agar. Isolates that grew on 6 μg/ml vancomycin agar were deemed resistant. PCR analysis of resistant strains characterized vancomycin resistance genes. 77.2% of surface water samples from Central Iowa contained enterococci. Among enterococcal isolates, 10.4% grew on media containing 6 μg/ml vancomycin. PCR analysis of resistance genes showed a preponderance of VanC2/C3 in the area studied and VanB was not detected. Vancomycin-resistant Enterococcus is present in Central Iowa surface waters but resistance rarely involved VanA genotypes. Nevertheless, the potential for community-acquired infections remains a risk.

Propeller Design Studies for the Acoustic Research Ship C.F.A.V. QUEST,

DTIC Science & Technology

1981-08-01

8. 5. Manen , J.D. van , "Fundamentals of Ship Resistance and Propulsion Part B", International Shipbuilding Progress Vol. 4, No. 30, February 1957. 6...Oossanen, P. van "Calculation of Performance and Cavitation Characteristics of Propellers, Including the Effects of Non-Uniform Flow". PhD thesis...Delft U;.iversity of Technology, 1974. Also NSMB Publ!cat -,7 457 7. Gent, W. van . "On the Use of Lifting Surface Theory for Moderately and Heavily

Quartz Crystal Microbalance Studies Of Dimethyl Methylphosphonate Sorption Into Trisilanolphenyl-Poss Films

DTIC Science & Technology

2006-11-06

Transverse shear wave of a quartz crystal with an applied thin film�..�.31 Figure 2.4 Butterworth van - Dyke model for a quartz crystal near...resonance��..�.32 Figure 2.5 Butterworth van - Dyke model for a loaded quartz crystal at resonance...�.34 Figure 2.6 Butterworth van - Dyke model for a...surface chemistry . A thorough understanding of the reaction pathways of CWAs will aid in the development of CWA sensors, environmentally friendly

Raman Excitation Profile of the G-band Enhancement in Twisted Bilayer Graphene

NASA Astrophysics Data System (ADS)

Eliel, G. S. N.; Ribeiro, H. B.; Sato, K.; Saito, R.; Lu, Chun-Chieh; Chiu, Po-Wen; Fantini, C.; Righi, A.; Pimenta, M. A.

2017-12-01

A resonant Raman study of twisted bilayer graphene (TBG) samples with different twisting angles using many different laser lines in the visible range is presented. The samples were fabricated by CVD technique and transferred to Si/SiO2 substrates. The Raman excitation profiles of the huge enhancement of the G-band intensity for a group of different TBG flakes were obtained experimentally, and the analysis of the profiles using a theoretical expression for the Raman intensities allowed us to obtain the energies of the van Hove singularities generated by the Moiré patterns and the lifetimes of the excited state of the Raman process. Our results exhibit a good agreement between experimental and calculated energies for van Hove singularities and show that the lifetime of photoexcited carrier does not depend significantly on the twisting angle in the range intermediate angles ( 𝜃 between 10∘ and 15∘). We observed that the width of the resonance window (Γ ≈ 250 meV) is much larger than the REP of the Raman modes of carbon nanotubes, which are also enhanced by resonances with van Hove singularities.

Prompt Injections of Highly Relativistic Electrons Induced by Interplanetary Shocks: A Statistical Study of Van Allen Probes Observations

NASA Technical Reports Server (NTRS)

Schiller, Q.; Kanekal, S. G.; Jian, L. K,; Li, X.; Jones, A.; Baker, D. N.; Jaynes, A.; Spence, H. E.

2016-01-01

We conduct a statistical study on the sudden response of outer radiation belt electrons due to interplanetary (IP) shocks during the Van Allen Probes era, i.e., 2012 to 2015. Data from the Relativistic Electron-Proton Telescope instrument on board Van Allen Probes are used to investigate the highly relativistic electron response (E greater than 1.8 MeV) within the first few minutes after shock impact. We investigate the relationship of IP shock parameters, such as Mach number, with the highly relativistic electron response, including spectral properties and radial location of the shock-induced injection. We find that the driving solar wind structure of the shock does not affect occurrence for enhancement events, 25% of IP shocks are associated with prompt energization, and 14% are associated with MeV electron depletion. Parameters that represent IP shock strength are found to correlate best with highest levels of energization, suggesting that shock strength may play a key role in the severity of the enhancements. However, not every shock results in an enhancement, indicating that magnetospheric preconditioning may be required.

One-pot synthesis of reduced graphene oxide@boron nitride nanosheet hybrids with enhanced oxidation-resistant properties

NASA Astrophysics Data System (ADS)

Sun, Guoxun; Bi, Jianqiang; Wang, Weili; Zhang, Jingde

2017-12-01

Reduced graphene oxide@boron nitride nanosheet (RGO@BNNS) hybrids were prepared for the first time using template-assisted autoclave pyrolysis technique at the temperature as low as 600 °C. The developed method can be scaled into gram-scale synthesis of the material. The BNNSs combine with RGO through van der Waals interplanar interaction without damaging the structures of RGO. Such ultrathin BNNSs on the surface of RGO can serve as high-performance oxidation-resistant coatings in oxidizing atmospheres at high temperatures. The RGO@BNNS hybrids can sustain up to 800 °C over a relatively long period of time.

Changes in materials properties explain the effects of humidity on gecko adhesion.

PubMed

Puthoff, Jonathan B; Prowse, Michael S; Wilkinson, Matt; Autumn, Kellar

2010-11-01

Geckos owe their remarkable stickiness to millions of dry setae on their toes, and the mechanism of adhesion in gecko setae has been the topic of scientific scrutiny for over two centuries. Previously, we demonstrated that van der Waals forces are sufficient for strong adhesion and friction in gecko setae, and that water-based capillary adhesion is not required. However, recent studies demonstrated that adhesion increases with relative humidity (RH) and proposed that surface hydration and capillary water bridge formation is important or even necessary. In this study, we confirmed a significant effect of RH on gecko adhesion, but rejected the capillary adhesion hypothesis. While contact forces of isolated tokay gecko setal arrays increased with humidity, the increase was similar on hydrophobic and hydrophilic surfaces, inconsistent with a capillary mechanism. Contact forces increased with RH even at high shear rates, where capillary bridge formation is too slow to affect adhesion. How then can a humidity-related increase in adhesion and friction be explained? The effect of RH on the mechanical properties of setal β-keratin has escaped consideration until now. We discovered that an increase in RH softens setae and increases viscoelastic damping, which increases adhesion. Changes in setal materials properties, not capillary forces, fully explain humidity-enhanced adhesion, and van der Waals forces remain the only empirically supported mechanism of adhesion in geckos.

Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

DOE PAGES

Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.; ...

2017-08-23

Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

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

Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.

Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

Nonadditivity of van der Waals forces on liquid surfaces

NASA Astrophysics Data System (ADS)

Venkataram, Prashanth S.; Whitton, Jeremy D.; Rodriguez, Alejandro W.

2016-09-01

We present an approach for modeling nanoscale wetting and dewetting of textured solid surfaces that exploits recently developed, sophisticated techniques for computing exact long-range dispersive van der Waals (vdW) or (more generally) Casimir forces in arbitrary geometries. We apply these techniques to solve the variational formulation of the Young-Laplace equation and predict the equilibrium shapes of liquid-vacuum interfaces near solid gratings. We show that commonly employed methods of computing vdW interactions based on additive Hamaker or Derjaguin approximations, which neglect important electromagnetic boundary effects, can result in large discrepancies in the shapes and behaviors of liquid surfaces compared to exact methods.

Runway Incursion Prevention System Testing at the Wallops Flight Facility

NASA Technical Reports Server (NTRS)

Jones, Denise R.

2005-01-01

A Runway Incursion Prevention System (RIPS) integrated with a Synthetic Vision System concept (SVS) was tested at the Reno/Tahoe International Airport (RNO) and Wallops Flight Facility (WAL) in the summer of 2004. RIPS provides enhanced surface situational awareness and alerts of runway conflicts in order to prevent runway incidents while also improving operational capability. A series of test runs was conducted using a Gulfstream-V (G-V) aircraft as the test platform and a NASA test aircraft and a NASA test van as incurring traffic. The purpose of the study, from the RIPS perspective, was to evaluate the RIPS airborne incursion detection algorithms and associated alerting and airport surface display concepts, focusing on crossing runway incursion scenarios. This paper gives an overview of the RIPS, WAL flight test activities, and WAL test results.

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

NASA Astrophysics Data System (ADS)

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

2015-01-01

Carbon materials have been used for low temperature (20-150 °C) catalytic removal of SO2 from the coal-burned flue gases for a long time, but the mechanism at atomic level is still controversial. Density functional theory was used to investigate the adsorption and oxidation of SO2 on elaborated graphene oxides (GOs) to discover the insights. It is found that the hydroxyl groups on GO surface possess bi-functional effects: both enhancing the adsorption of SO2 through H-bonding interaction and reducing the reaction barrier for its oxidation to SO3. The promotion of oxidation is related to a pre-activation of the surface epoxy group. Based on Bader population, charge difference and electron localization function analysis, a charge transfer channel is proposed to explain the pre-activation.

Modulation of Protein Fouling and Interfacial Properties at Carbon Surfaces via Immobilization of Glycans Using Aryldiazonium Chemistry

PubMed Central

Zen, Federico; Angione, M. Daniela; Behan, James A.; Cullen, Ronan J.; Duff, Thomas; Vasconcelos, Joana M.; Scanlan, Eoin M.; Colavita, Paula E.

2016-01-01

Carbon materials and nanomaterials are of great interest for biological applications such as implantable devices and nanoparticle vectors, however, to realize their potential it is critical to control formation and composition of the protein corona in biological media. In this work, protein adsorption studies were carried out at carbon surfaces functionalized with aryldiazonium layers bearing mono- and di-saccharide glycosides. Surface IR reflectance absorption spectroscopy and quartz crystal microbalance were used to study adsorption of albumin, lysozyme and fibrinogen. Protein adsorption was found to decrease by 30–90% with respect to bare carbon surfaces; notably, enhanced rejection was observed in the case of the tested di-saccharide vs. simple mono-saccharides for near-physiological protein concentration values. ζ-potential measurements revealed that aryldiazonium chemistry results in the immobilization of phenylglycosides without a change in surface charge density, which is known to be important for protein adsorption. Multisolvent contact angle measurements were used to calculate surface free energy and acid-base polar components of bare and modified surfaces based on the van Oss-Chaudhury-Good model: results indicate that protein resistance in these phenylglycoside layers correlates positively with wetting behavior and Lewis basicity. PMID:27108562

Modulation of Protein Fouling and Interfacial Properties at Carbon Surfaces via Immobilization of Glycans Using Aryldiazonium Chemistry

NASA Astrophysics Data System (ADS)

Zen, Federico; Angione, M. Daniela; Behan, James A.; Cullen, Ronan J.; Duff, Thomas; Vasconcelos, Joana M.; Scanlan, Eoin M.; Colavita, Paula E.

2016-04-01

Carbon materials and nanomaterials are of great interest for biological applications such as implantable devices and nanoparticle vectors, however, to realize their potential it is critical to control formation and composition of the protein corona in biological media. In this work, protein adsorption studies were carried out at carbon surfaces functionalized with aryldiazonium layers bearing mono- and di-saccharide glycosides. Surface IR reflectance absorption spectroscopy and quartz crystal microbalance were used to study adsorption of albumin, lysozyme and fibrinogen. Protein adsorption was found to decrease by 30-90% with respect to bare carbon surfaces; notably, enhanced rejection was observed in the case of the tested di-saccharide vs. simple mono-saccharides for near-physiological protein concentration values. ζ-potential measurements revealed that aryldiazonium chemistry results in the immobilization of phenylglycosides without a change in surface charge density, which is known to be important for protein adsorption. Multisolvent contact angle measurements were used to calculate surface free energy and acid-base polar components of bare and modified surfaces based on the van Oss-Chaudhury-Good model: results indicate that protein resistance in these phenylglycoside layers correlates positively with wetting behavior and Lewis basicity.

Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO2 and CH4 molecules near surfaces and thin films

NASA Astrophysics Data System (ADS)

Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, K. V.; Persson, Clas; Schaden, Martin; Brevik, Iver; Parsons, Drew F.; Milton, Kimball A.; Malyi, Oleksandr I.; Boström, Mathias

2015-11-01

In order to understand why carbon dioxide (CO2) and methane (CH4) molecules interact differently with surfaces, we investigate the Casimir-Polder energy of a linearly polarizable CO2 molecule and an isotropically polarizable CH4 molecule in front of an atomically thin gold film and an amorphous silica slab. We quantitatively analyze how the anisotropy in the polarizability of the molecule influences the van der Waals contribution to the binding energy of the molecule.

Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex.

PubMed

Liu, Jing-Min; Zhai, Yu; Zhang, Xiao-Long; Li, Hui

2018-01-17

A thorough understanding of the intermolecular configurations of van der Waals complexes is a great challenge due to their weak interactions, floppiness and anharmonic nature. Although high-resolution microwave or infrared spectroscopy provides one of the most direct and precise pieces of experimental evidence, the origin and key role in determining such intermolecular configurations of a van der Waals system strongly depend on its highly accurate potential energy surface (PES) and a detailed analysis of its ro-vibrational wavefunctions. Here, a new five-dimensional potential energy surface for the van der Waals complex of CO-N 2 which explicitly incorporates the dependence on the stretch coordinate of the CO monomer is generated using the explicitly correlated couple cluster (CCSD(T)-F12) method in conjunction with a large basis set. Analytic four-dimensional PESs are obtained by the least-squares fitting of vibrationally averaged interaction energies for v = 0 and v = 1 to the Morse/Long-Range potential mode (V MLR ). These fits to 7966 points have root-mean-square deviations (RMSD) of 0.131 cm -1 and 0.129 cm -1 for v = 0 and v = 1, respectively, with only 315 parameters. Energy decomposition analysis is carried out, and it reveals that the dominant factor in controlling intermolecular configurations is quadrupole-quadrupole electrostatic interactions. Moreover, the rovibrational levels and wave functions are obtained for the first time. The predicted infrared transitions and intensities for the ortho-N 2 -CO complex as well as the calculated energy levels for para-N 2 -CO are in good agreement with the available experimental data with RMSD discrepancies smaller than 0.068 cm -1 . The calculated infrared band origin shift associated with the fundamental band frequency of CO is -0.721 cm -1 for ortho-N 2 -CO which is in excellent agreement with the experimental value of -0.739 cm -1 . The agreement with experimental values validates the high quality of the PESs and enhances our confidence to explain the observed mystery lines around 2163 cm -1 .

Pollenkitt wetting mechanism enables species-specific tunable pollen adhesion.

PubMed

Lin, Haisheng; Gomez, Ismael; Meredith, J Carson

2013-03-05

Plant pollens are microscopic particles exhibiting a remarkable breadth of complex solid surface features. In addition, many pollen grains are coated with a viscous liquid, "pollenkitt", thought to play important roles in pollen dispersion and adhesion. However, there exist no quantitative studies of the effects of solid surface features or pollenkitt on adhesion of pollen grains, and it remains unclear what role these features play in pollen adhesion and transport. We report AFM adhesion measurements of five pollen species with a series of test surfaces in which each pollen has a unique solid surface morphology and pollenkitt volume. The results indicate that the combination of surface morphology (size and shape of echinate or reticulate features) with the pollenkitt volume provides pollens with a remarkably tunable adhesion to surfaces. With pollenkitt removed, pollen grains had relatively low adhesion strengths that were independent of surface chemistry and scalable with the tip radius of the pollen's ornamentation features, according to the Hamaker model. With the pollenkitt intact, adhesion was up to 3-6 times higher than the dry grains and exhibited strong substrate dependence. The adhesion enhancing effect of pollenkitt was driven by the formation of pollenkitt capillary bridges and was surprisingly species-dependent, with echinate insect-pollinated species (dandelion and sunflower) showing significantly stronger adhesion and higher substrate dependence than wind-pollinated species (ragweed, poplar, and olive). The combination of high pollenkitt volume and large convex, spiny surface features in echinate entomophilous varieties appears to enhance the spreading area of the liquid pollenkitt relative to varieties of pollen with less pollenkitt volume and less pronounced surface features. Measurements of pollenkitt surface energy indicate that the adhesive strength of capillary bridges is primarily dependent on nonpolar van der Waals interactions, with some contribution from the Lewis basic component of surface energy.

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

2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

NASA Astrophysics Data System (ADS)

Guo, Yaguang; Saidi, Wissam A.; Wang, Qian

2017-09-01

Halide perovskites and van der Waals (vdW) heterostructures are both of current interest owing to their novel properties and potential applications in nano-devices. Here, we show the great potential of 2D halide perovskite sheets (C4H9NH3)2PbX4 (X  =  Cl, Br and I) that were synthesized recently (Dou et al 2015 Science 349 1518-21) as the channel materials contacting with graphene and other 2D metallic sheets to form van der Waals heterostructures for field effect transistor (FET). Based on state-of-the-art theoretical simulations, we show that the intrinsic properties of the 2D halide perovskites are preserved in the heterojunction, which is different from the conventional contact with metal surfaces. The 2D halide perovskites form a p-type Schottky barrier (Φh) contact with graphene, where tunneling barrier exists, and a negative band bending occurs at the lateral interface. We demonstrate that the Schottky barrier can be turned from p-type to n-type by doping graphene with nitrogen atoms, and a low-Φh or an Ohmic contact can be realized by doping graphene with boron atoms or replacing graphene with other high-work-function 2D metallic sheets such as ZT-MoS2, ZT-MoSe2 and H-NbS2. This study not only predicts a 2D halide perovskite-based FETs, but also enhances the understanding of tuning Schottky barrier height in device applications.

Macro-Invertebrate Decline in Surface Water Polluted with Imidacloprid: A Rebuttal and Some New Analyses

PubMed Central

Vijver, Martina G.; van den Brink, Paul J.

2014-01-01

Imidacloprid, the largest selling insecticide in the world, has received particular attention from scientists, policymakers and industries due to its potential toxicity to bees and aquatic organisms. The decline of aquatic macro-invertebrates due to imidacloprid concentrations in the Dutch surface waters was hypothesised in a recent paper by Van Dijk, Van Staalduinen and Van der Sluijs (PLOS ONE, May 2013). Although we do not disagree with imidacloprid's inherent toxicity to aquatic organisms, we have fundamental concerns regarding the way the data were analysed and interpreted. Here, we demonstrate that the underlying toxicity of imidacloprid in the field situation cannot be understood except in the context of other co-occurring pesticides. Although we agree with Van Dijk and co-workers that effects of imidacloprid can emerge between 13 and 67 ng/L we use a different line of evidence. We present an alternative approach to link imidacloprid concentrations and biological data. We analysed the national set of chemical monitoring data of the year 2009 to estimate the relative contribution of imidacloprid compared to other pesticides in relation to environmental quality target and chronic ecotoxicity threshold exceedances. Moreover, we assessed the relative impact of imidacloprid on the pesticide-induced potential affected fractions of the aquatic communities. We conclude that by choosing to test a starting hypothesis using insufficient data on chemistry and biology that are difficult to link, and by ignoring potential collinear effects of other pesticides present in Dutch surface waters Van Dijk and co-workers do not provide direct evidence that reduced taxon richness and abundance of macroinvertebrates can be attributed to the presence of imidacloprid only. Using a different line of evidence we expect ecological effects of imidacloprid at some of the exposure profiles measured in 2009 in the surface waters of the Netherlands. PMID:24587069

Genomic deletion of a long-range bone enhancer misregulatessclerostin in Van Buchem disease

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

Loots, Gabriela G.; Kneissel, Michaela; Keller, Hansjoerg

2005-04-15

Mutations in distant regulatory elements can negatively impact human development and health, yet due to the difficulty of detecting these critical sequences we predominantly focus on coding sequences for diagnostic purposes. We have undertaken a comparative sequence-based approach to characterize a large noncoding region deleted in patients affected by Van Buchem disease (VB), a severe sclerosing bone dysplasia. Using BAC recombination and transgenesis we characterized the expression of human sclerostin (sost) from normal (hSOSTwt) or Van Buchem(hSOSTvb D) alleles. Only the hSOSTwt allele faithfully expressed high levels of human sost in the adult bone and impacted bone metabolism, consistent withmore » the model that the VB noncoding deletion removes a sost specific regulatory element. By exploiting cross-species sequence comparisons with in vitro and in vivo enhancer assays we were able to identify a candidate enhancer element that drives human sost expression in osteoblast-like cell lines in vitro and in the skeletal anlage of the E14.5 mouse embryo, and discovered a novel function for sclerostin during limb development. Our approach represents a framework for characterizing distant regulatory elements associated with abnormal human phenotypes.« less

Contactless electroreflectance study of the Fermi level pinning on GaSb surface in n-type and p-type GaSb Van Hoof structures

NASA Astrophysics Data System (ADS)

Kudrawiec, R.; Nair, H. P.; Latkowska, M.; Misiewicz, J.; Bank, S. R.; Walukiewicz, W.

2012-12-01

Contactless electroreflectance (CER) has been applied to study the Fermi-level position on GaSb surface in n-type and p-type GaSb Van Hoof structures. CER resonances, followed by strong Franz-Keldysh oscillation of various periods, were clearly observed for two series of structures. This period was much wider (i.e., the built-in electric field was much larger) for n-type structures, indicating that the GaSb surface Fermi level pinning position is closer to the valence-band than the conduction-band. From analysis of the built-in electric fields in undoped GaSb layers, it was concluded that on GaSb surface the Fermi-level is located ˜0.2 eV above the valence band.

Surface instability of an imperfectly bonded thin elastic film under surface van der Waals forces

NASA Astrophysics Data System (ADS)

Wang, Xu; Jing, Rong

2017-02-01

This paper studies surface instability of a thin elastic film imperfectly bonded to a rigid substrate interacting with a rigid contactor through van der Waals forces under plane strain conditions. The film-substrate interface is modeled as a linear spring with vanishing thickness described in terms of the normal and tangential interface parameters. Depending on the ratio of the two imperfect interface parameters, the critical value of the Poisson's ratio for the occurrence of surface wrinkling in the absence of surface energy can be greater than, equal to, or smaller than 0.25, which is the critical Poisson's ratio for a perfect film-substrate interface. The critical surface energy for the inhibition of the surface wrinkling is also obtained. Finally, we propose a very simple and effective method to study the surface instability of a multilayered elastic film with imperfect interfaces interacting with a rigid contactor or with another multilayered elastic film (or a multilayered simply supported plate) with imperfect interfaces.

Selective adsorption of a supramolecular structure on flat and stepped gold surfaces

NASA Astrophysics Data System (ADS)

Peköz, Rengin; Donadio, Davide

2018-04-01

Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce complex adsorbate structures. The adsorption of 2,6-dibromoanthraquinone (2,6-DBAQ) on flat and stepped gold surfaces is studied by means of van der Waals corrected density functional theory. Equilibrium geometries and corresponding adsorption energies are systematically investigated for various different adsorption configurations. It is shown that bridge sites and step edges are the preferred adsorption sites for single molecules on flat and stepped surfaces, respectively. The role of van der Waals interactions, halogen bonds and hydrogen bonds are explored for a monolayer coverage of 2,6-DBAQ molecules, revealing that molecular flexibility and intermolecular interactions stabilize two-dimensional networks on both flat and stepped surfaces. Our results provide a rationale for experimental observation of molecular carpeting on high-index vicinal surfaces of transition metals.

Co-Binding of Pharmaceutical Compounds at Mineral Surfaces: Molecular Investigations of Dimer Formation at Goethite/Water Interfaces.

PubMed

Xu, Jing; Marsac, Rémi; Costa, Dominique; Cheng, Wei; Wu, Feng; Boily, Jean-François; Hanna, Khalil

2017-08-01

The emergence of antibiotic and anti-inflammatory agents in aquatic and terrestrial systems is becoming a serious threat to human and animal health worldwide. Because pharmaceutical compounds rarely exist individually in nature, interactions between various compounds can have unforeseen effects on their binding to mineral surfaces. This work demonstrates this important possibility for the case of two typical antibiotic and anti-inflammatory agents (nalidixic acid (NA) and niflumic acid (NFA)) bound at goethite (α-FeOOH) used as a model mineral surface. Our multidisciplinary study, which makes use of batch sorption experiments, vibration spectroscopy and periodic density functional theory calculations, reveals enhanced binding of the otherwise weakly bound NFA caused by unforeseen intermolecular interactions with mineral-bound NA. This enhancement is ascribed to the formation of a NFA-NA dimer whose energetically favored formation (-0.5 eV compared to free molecules) is predominantly driven by van der Waals interactions. A parallel set of efforts also showed that no cobinding occurred with sulfamethoxazole (SMX) because of the lack of molecular interactions with coexisting contaminants. As such, this article raises the importance of recognizing drug cobinding, and lack of cobinding, for predicting and developing policies on the fate of complex mixtures of antibiotics and anti-inflammatory agents in nature.

Pattern-free thermal modulator via thermal radiation between Van der Waals materials

NASA Astrophysics Data System (ADS)

Liu, Xianglei; Shen, Jiadong; Xuan, Yimin

2017-10-01

Modulating heat flux provides a platform for a plethora of emerging devices such as thermal diodes, thermal transistors, and thermal memories. Here, a pattern-free noncontact thermal modulator is proposed based on the mechanical rotation between two Van der Waals films with optical axes parallel to the surfaces. A modulation contrast can reach a value higher than 5 for hexagonal Boron Nitride (hBN) films separated by a nanoscale gap distance. The dominant radiative heat exchange comes from the excitation of both Type I and Type II hyperbolic surface phonon polaritons (HSPhPs) at the vacuum-hBN interface for different orientations, while the large modulation contrast is mainly attributed to the mismatching Type I HSPhPs induced by rotation. This work opens the possibility to design cheap thermal modulators without relying on nanofabrication techniques, and paves the way to apply natural Van der Waals materials in manipulating heat currents in an active way.

Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes

DOE PAGES

Liu, Yuanyue; Xiao, Hai; Goddard, III, William A.

2016-11-22

Two-dimensional (2D) metal carbides and nitrides, called MXenes, have attracted great interest for applications such as energy storage. Here we demonstrate their potential as Schottky-barrier-free metal contacts to 2D semiconductors, providing a solution to the contact-resistance problem in 2D electronics. Based on first principles calculations, we find that the surface chemistry strongly affects the Fermi level of MXenes: O termination always increases the work function with respect to that of bare surface, OH always decreases it, while F exhibits either trend depending on the specific material. This phenomenon originates from the effect of surface dipoles, which together with the weakmore » Fermi level pinning, enable Schottky-barrier-free hole (or electron) injection into 2D semiconductors through van der Waals junctions with some of the O-terminated (or all the OH-terminated) MXenes. Furthermore, we suggest synthetic routes to control the surface terminations based on the calculated formation energies. Finally, this study enhances the understanding of the correlation between surface chemistry and electronic/transport properties of 2D materials, and also gives practical predictions for improving 2D electronics.« less

Field-induced structural control of COx molecules adsorbed on graphene

NASA Astrophysics Data System (ADS)

Matsubara, Manaho; Okada, Susumu

2018-05-01

Using the density functional theory combined with both the van der Waals correction and the effective screening medium method, we investigate the energetics and electronic structures of CO and CO2 molecules adsorbed on graphene surfaces in the field-effect-transistor structure with respect to the external electric field by the excess electrons/holes. The binding energies of CO and CO2 molecules to graphene monotonically increase with increasing hole and electron concentrations. The increase occurs regardless of the molecular conformations to graphene and the counter electrode, indicating that the carrier injection substantially enhances the molecular adsorption on graphene. Injected carriers also modulate the stable molecular conformation, which is metastable in the absence of an electric field.

Van der Waals Interactions of Organic Molecules on Semiconductor and Metal Surfaces: a Comparative Study

NASA Astrophysics Data System (ADS)

Li, Guo; Cooper, Valentino; Cho, Jun-Hyung; Tamblyn, Isaac; Du, Shixuan; Neaton, Jeffrey; Gao, Hong-Jun; Zhang, Zhenyu

2012-02-01

We present a comparative investigation of vdW interactions of the organic molecules on semiconductor and metal surfaces using the DFT method implemented with vdW-DF. For styrene/H-Si(100), the vdW interactions reverse the effective intermolecular interaction from repulsive to attractive, ensuring preferred growth of long wires as observed experimentally. We further propose that an external E field and the selective creation of Si dangling bonds can drastically improve the ordered arrangement of the molecular nanowires [1]. For BDA/Au(111), the vdW interactions not only dramatically enhances the adsorption energies, but also significantly changes the molecular configurations. In the azobenzene/Ag(111) system, vdW-DF produces superior predictions for the adsorption energy than those obtained with other vdW corrected DFT approaches, providing evidence for the applicability of the vdW-DF method [2].

Predicting Language Development in Children at Risk: The Effects of Quality and Frequency of Caregiver Reading

ERIC Educational Resources Information Center

Fletcher, Kathryn L.; Cross, Jennifer R.; Tanney, Angela L.; Schneider, Mercedes; Finch, William H.

2008-01-01

Reading to children has been advocated as a way to enhance language and literacy skills (A. G. Bus, M. H. van IJzendoorn, & A. D. Pellegrini, 1995). However, little is known about reading with children under age 3 (K. L. Fletcher & E. Reese, 2005), particularly in at-risk samples (A. van Kleeck, 2003). In the current study of 87 primary caregivers…

Investigation of the Propagation of Intense Charged Particle Beams into Vacuum

DTIC Science & Technology

1990-07-01

losses in the system. Each laser beam was focused to a *ALL C RRENT P8ES - NEUT diameter of less than 1 mm on the target surface by a focus- ANODF .ASER...North Star Research, Albuquer- que. NM. 1989). pp. 4-14. 2R I R ’See, for example. S Ramo. J. R. Whinner, and T. Van Duzer, FieldsI A +Z - -- z --- = (A4...20. A. van Steenbergen, Mudl. Instrum. & Methods U1, 245 (1967). 261. A. van Steenbegen, IEEE Trans. Mudl. Sci. 1{SJI2, 746 (1965). 16 FIGURE

Surface stress induced by interactions of adsorbates and its effect on deformation and frequency of microcantilever sensors

NASA Astrophysics Data System (ADS)

Yi, X.; Duan, H. L.

2009-08-01

Surface stress is widely used to characterize the adsorption effect on the mechanical response of nanomaterials and nanodevices. However, quantitative relations between continuum-level descriptions of surface stress and molecular-level descriptions of adsorbate interactions are not well established. In this paper, we first obtain the relations between the adsorption-induced surface stress and the van der Waals and Coulomb interactions in terms of the physical and chemical interactions between adsorbates and solid surfaces. Then, we present a theoretical framework to predict the deflection and resonance frequencies of microcantilevers with the simultaneous effects of the eigenstrain, surface stress and adsorption mass. Finally, the adsorption-induced deflection and resonance frequency shift of microcantilevers are numerically analyzed for the van der Waals and Coulomb interactions. The present theoretical framework quantifies the mechanisms of the adsorption-induced surface stress, and thus provides guidelines to the analysis of the sensitivities, and the identification of the detected substance in the design and application of micro- and nanocantilever sensors.

Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes

DOE PAGES

Sarno-Smith, Lois K.; Larsen, Brian A.; Skoug, Ruth M.; ...

2016-02-27

Using the Helium Oxygen Proton Electron (HOPE) and Electric Field and Waves (EFW) instruments from the Van Allen Probes, we explored the relationship between electron energy fluxes in the eV and keV ranges and spacecraft surface charging. We present statistical results on spacecraft charging within geosynchronous orbit by L and MLT. An algorithm to extract the H+ charging line in the HOPE instrument data was developed to better explore intense charging events. Also, this study explored how spacecraft potential relates to electron number density, electron pressure, electron temperature, thermal electron current, and low-energy ion density between 1 and 210 eV.more » It is demonstrated that it is imperative to use both EFW potential measurements and the HOPE instrument ion charging line for examining times of extreme spacecraft charging of the Van Allen Probes. The results of this study show that elevated electron energy fluxes and high-electron pressures are present during times of spacecraft charging but these same conditions may also occur during noncharging times. Furthermore, we also show noneclipse significant negative charging events on the Van Allen Probes.« less

Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon

NASA Astrophysics Data System (ADS)

Feng, Ya; Zhu, Jie; Tang, Dawei

2014-12-01

Molecular dynamics simulations are performed to evaluate the effect of van der Waals forces among single-wall carbon nanotubes (SWNTs) on the interfacial thermal conductance between a SWNT array and silicon substrate. First, samples of SWNTs vertically aligned on silicon substrate are simulated, where both the number and arrangement of SWNTs are varied. Results reveal that the interfacial thermal conductance of a SWNT array/Si with van der Waals forces present is higher than when they are absent. To better understand how van der Waals forces affect heat transfer through the interface between SWNTs and silicon, further constructs of one SWNT surrounded by different numbers of other ones are studied, and the results show that the interfacial thermal conductance of the central SWNT increases with increasing van der Waals forces. Through analysis of the covalent bonds and vibrational density of states at the interface, we find that heat transfer across the interface is enhanced with a greater number of chemical bonds and that improved vibrational coupling of the two sides of the interface results in higher interfacial thermal conductance. Van der Waals forces stimulate heat transfer at the interface.

Electrostatic Enhancement of Coagulation in Protoplanetary Nebulae

NASA Technical Reports Server (NTRS)

Marshall, J.; Cuzzi, J.

2001-01-01

Microgravity experiments suggest that electrostatic forces (overwhelmed by normal Earth gravity) could greatly enhance cohesive strength of preplanetary aggregates. Cohesive forces may be 103 times larger than those for van der Waals adhesion. Additional information is contained in the original extended abstract.

Anharmonic vibrational analysis of s-trans and s-cis conformers of acryloyl fluoride using numerical-analytic Van Vleck operator perturbation theory

NASA Astrophysics Data System (ADS)

Krasnoshchekov, Sergey V.; Craig, Norman C.; Koroleva, Lidiya A.; Stepanov, Nikolay F.

2018-01-01

A new gas-phase infrared (IR) spectrum of acryloyl fluoride (ACRF, CH2dbnd CHsbnd CFdbnd O) with a resolution of 0.1 cm- 1 in the range 4000-450 cm- 1 was measured. Theoretical ab initio molecular structures, full quartic potential energy surfaces (PES), and cubic surfaces of dipole moments and polarizability tensor components (electro-optical properties, EOP) of the s-trans and s-cis conformers of the ACRF were calculated by the second-order Møller-Plesset electronic perturbation theory with a correlation consistent Dunning triple-ζ basis set. The numerical-analytic implementation of the second-order operator canonical Van Vleck perturbation theory was employed for predicting anharmonic IR and Raman scattering (RS) spectra of ACRF. To improve the anharmonic predictions, harmonic frequencies were replaced by their counterparts evaluated with the higher-level CCSD(T)/cc-pVTZ model, to form a ;hybrid; PES. The original operator representation of the Hamiltonian is analytically reduced to a quasi-diagonal form, integrated in the harmonic oscillator basis and diagonalized to account for strong resonance couplings. Double canonical transformations of EOP expansions enabled prediction of integral intensities of both fundamental and multi-quanta transitions in IR/RS spectra. Enhanced band shape analysis reinforced the assignments. A thorough interpretation of the new IR experimental spectra and existing matrix-isolation literature data for the mixture of two conformers of ACRF was accomplished, and a number of assignments clarified.

Improving osteointegration and osteogenesis of three-dimensional porous Ti6Al4V scaffolds by polydopamine-assisted biomimetic hydroxyapatite coating.

PubMed

Li, Yong; Yang, Wei; Li, Xiaokang; Zhang, Xing; Wang, Cairu; Meng, Xiangfei; Pei, Yifeng; Fan, Xiangli; Lan, Pingheng; Wang, Chunhui; Li, Xiaojie; Guo, Zheng

2015-03-18

Titanium alloys with various porous structures can be fabricated by advanced additive manufacturing techniques, which are attractive for use as scaffolds for bone defect repair. However, modification of the scaffold surfaces, particularly inner surfaces, is critical to improve the osteointegration of these scaffolds. In this study, a biomimetic approach was employed to construct polydopamine-assisted hydroxyapatite coating (HA/pDA) onto porous Ti6Al4V scaffolds fabricated by the electron beam melting method. The surface modification was characterized with the field emission scanning electron microscopy, energy dispersive spectroscopy, water contact angle measurement, and confocal laser scanning microscopy. Attachment and proliferation of MC3T3-E1 cells on the scaffold surface were significantly enhanced by the HA/pDA coating compared to the unmodified surfaces. Additionally, MC3T3-E1 cells grown on the HA/pDA-coated Ti6Al4V scaffolds displayed significantly higher expression of runt-related transcription factor-2, alkaline phosphatase, osteocalcin, osteopontin, and collagen type-1 compared with bare Ti6Al4V scaffolds after culture for 14 days. Moreover, microcomputed tomography analysis and Van-Gieson staining of histological sections showed that HA/pDA coating on surfaces of porous Ti6Al4V scaffolds enhanced osteointegration and significantly promoted bone regeneration after implantation in rabbit femoral condylar defects for 4 and 12 weeks. Therefore, this study provides an alternative to biofunctionalized porous Ti6Al4V scaffolds with improved osteointegration and osteogenesis functions for orthopedic applications.

Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

NASA Astrophysics Data System (ADS)

Yang, Y.-B.; Seewald, L.; Mohanty, Dibyajyoti; Wang, Y.; Zhang, L. H.; Kisslinger, K.; Xie, Weiyu; Shi, J.; Bhat, I.; Zhang, Shengbai; Lu, T.-M.; Wang, G.-C.

2017-08-01

Single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (∼21-55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [1 bar2 1 bar]CdTe//[ 1 bar100]CdS//[010]mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. The use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.

Low-energy (< 200 eV) electron acceleration by ULF waves in the plasmaspheric boundary layer: Van Allen Probes observation

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

Ren, Jie; Zong, Q. G.; Miyoshi, Y.

Here, we report observational evidence of cold plamsmaspheric electron (< 200 eV) acceleration by ultra-low-frequency (ULF) waves in the plasmaspheric boundary layer on 10 September 2015. Strongly enhanced cold electron fluxes in the energy spectrogram were observed along with second harmonic mode waves with a period of about 1 minute which lasted several hours during two consecutive Van Allen Probe B orbits. Cold electron (<200 eV) and energetic proton (10-20 keV) bi-directional pitch angle signatures observed during the event are suggestive of the drift-bounce resonance mechanism. The correlation between enhanced energy fluxes and ULF waves leads to the conclusions thatmore » plasmaspheric dynamics is strongly affected by ULF waves. Van Allen Probe A and B, GOES 13, GOES 15 and MMS 1 observations suggest ULF waves in the event were strongest on the dusk-side magnetosphere. Measurements from MMS 1 contain no evidence of an external wave source during the period when ULF waves and injected energetic protons with a bump-on-tail distribution were detected by Van Allen Probe B. This suggests that the observed ULF waves were probably excited by a localized drift-bounce resonant instability, with the free energy supplied by substorm-injected energetic protons. The observations by Van Allen Probe B suggest that energy transfer between particle species in different energy ranges can take place through the action of ULF waves, demonstrating the important role of these waves in the dynamical processes of the inner magnetosphere.« less

Low-energy (< 200 eV) electron acceleration by ULF waves in the plasmaspheric boundary layer: Van Allen Probes observation

DOE PAGES

Ren, Jie; Zong, Q. G.; Miyoshi, Y.; ...

2017-08-30

Here, we report observational evidence of cold plamsmaspheric electron (< 200 eV) acceleration by ultra-low-frequency (ULF) waves in the plasmaspheric boundary layer on 10 September 2015. Strongly enhanced cold electron fluxes in the energy spectrogram were observed along with second harmonic mode waves with a period of about 1 minute which lasted several hours during two consecutive Van Allen Probe B orbits. Cold electron (<200 eV) and energetic proton (10-20 keV) bi-directional pitch angle signatures observed during the event are suggestive of the drift-bounce resonance mechanism. The correlation between enhanced energy fluxes and ULF waves leads to the conclusions thatmore » plasmaspheric dynamics is strongly affected by ULF waves. Van Allen Probe A and B, GOES 13, GOES 15 and MMS 1 observations suggest ULF waves in the event were strongest on the dusk-side magnetosphere. Measurements from MMS 1 contain no evidence of an external wave source during the period when ULF waves and injected energetic protons with a bump-on-tail distribution were detected by Van Allen Probe B. This suggests that the observed ULF waves were probably excited by a localized drift-bounce resonant instability, with the free energy supplied by substorm-injected energetic protons. The observations by Van Allen Probe B suggest that energy transfer between particle species in different energy ranges can take place through the action of ULF waves, demonstrating the important role of these waves in the dynamical processes of the inner magnetosphere.« less

Signatures of Phonon and Defect-Assisted Tunneling in Planar Metal-Hexagonal Boron Nitride-Graphene Junctions.

PubMed

Chandni, U; Watanabe, K; Taniguchi, T; Eisenstein, J P

2016-12-14

Electron tunneling spectroscopy measurements on van der Waals heterostructures consisting of metal and graphene (or graphite) electrodes separated by atomically thin hexagonal boron nitride tunnel barriers are reported. The tunneling conductance, dI/dV, at low voltages is relatively weak, with a strong enhancement reproducibly observed to occur at around |V| ≈ 50 mV. While the weak tunneling at low energies is attributed to the absence of substantial overlap, in momentum space, of the metal and graphene Fermi surfaces, the enhancement at higher energies signals the onset of inelastic processes in which phonons in the heterostructure provide the momentum necessary to link the Fermi surfaces. Pronounced peaks in the second derivative of the tunnel current, d 2 I/dV 2 , are observed at voltages where known phonon modes in the tunnel junction have a high density of states. In addition, features in the tunneling conductance attributed to single electron charging of nanometer-scale defects in the boron nitride are also observed in these devices. The small electronic density of states of graphene allows the charging spectra of these defect states to be electrostatically tuned, leading to "Coulomb diamonds" in the tunneling conductance.

Low Temperature Propane Oxidation over Co 3O 4 based Nano-array Catalysts. Ni Dopant Effect, Reaction Mechanism and Structural Stability

DOE PAGES

Ren, Zheng; Wu, Zili; Gao, Puxian; ...

2015-06-09

Low temperature propane oxidation has been achieved by Co 3O 4-based nano-array catalysts featuring low catalytic materials loading. The Ni doping into the Co 3O 4 lattice has led to enhanced reaction kinetics at low temperature by promoting the surface lattice oxygen activity. In situ DRIFTS investigation in tandem with isotopic oxygen exchange reveals that the propane oxidation proceeds via Mars-van Krevelen mechanism where surface lattice oxygen acts as the active site whereas O 2 in the reaction feed does not directly participate in CO 2 formation. The Ni doping promotes the formation of less stable carbonates on the surfacemore » to facilitate the CO 2 desorption. The thermal stability of Ni doped Co 3O 4 decreases with increased Ni concentration while catalytic activity increases. A balance between enhanced activity and compromised thermal stability shall be considered in the Ni doped Co 3O 4 nano-array catalysts for low temperature hydrocarbon oxidation. This study provides useful and timely guidance for rational catalyst design toward low temperature catalytic oxidation.« less

Enhanced gas adsorption on graphitic substrates via defects and local curvature: A density functional theory study

DOE PAGES

Dutta, Debosruti; Wood, Brandon C.; Bhide, Shreyas Y.; ...

2014-03-24

Using van-der-Waals-corrected density functional theory calculations, we explore the possibility of engineering the local structure and morphology of high-surface-area graphene-derived materials to improve the uptake of methane and carbon dioxide for gas storage and sensing. We test the sensitivity of the gas adsorption energy to the introduction of native point defects, curvature, and the application of strain. The binding energy at topological point defect sites is inversely correlated with the number of missing carbon atoms, causing Stone–Wales defects to show the largest enhancement with respect to pristine graphene (~20%). Improvements of similar magnitude are observed at concavely curved surfaces inmore » buckled graphene sheets under compressive strain, whereas tensile strain tends to weaken gas binding. Trends for CO 2 and CH 4 are similar, although CO 2 binding is generally stronger by ~4 to 5 kJ mol –1. Furthermore, the differential between the adsorption of CO 2 and CH 4 is much higher on folded graphene sheets and at concave curvatures; this could possibly be leveraged for CH 4/CO 2 flow separation and gas-selective sensors.« less

De Haas van Alphen effect of PrB6 in commensurate and incommensurate phases

NASA Astrophysics Data System (ADS)

Endo, M.; Isshiki, T.; Kimura, N.; Aoki, H.; Kunii, S.

2006-05-01

We have studied the de Haas-van Alphen effect in the commensurate (C) and incommensurate (IC) phases of PrB6. It is found that the amplitudes and effective masses of the two oscillations α1 and α2 from the main Fermi surface are approximately the same in the C phase while they are considerably different in the IC phase.

vanA-positive multi-drug-resistant Enterococcus spp. isolated from surfaces of a US hospital laundry facility.

PubMed

Michael, K E; No, D; Roberts, M C

2017-02-01

Enterococcus spp. are a normal part of the gastrointestinal tract of humans and animals. They are also important pathogens, being responsible for 14% of US nosocomial infections from 2007 to 2010. To examine a laundry facility that processes clinical linens for the presence and seasonality of vancomycin-resistant Enterococcus spp. Surface samples were collected four times in 2015 from the dirty and clean areas of the laundry facility. Isolates were confirmed using biochemical assays, and antibiotic susceptibility testing was performed. Further investigations included molecular characterization by multi-locus sequence typing (MLST), detection of acquired vanA and vanB and/or intrinsic vanC1 genes by polymerase chain reaction, and eBURST analysis. Seventy-four vanA-positive multi-drug-resistant Enterococcus spp. were identified: 64/120 (53%) in the dirty area and 10/120 (8%) in the clean area. There were 14 ST types among the E. faecium isolates identified (ST16, 17, 18, 117, 186, 280, 324, 412, 584, 664, 665, 736, 750 and 1038). Both E. faecalis isolates were ST109. Isolation of vancomycin-resistant enterococci (VRE) isolates was significantly higher (53% vs 8%) in the dirty area of the facility compared with the clean area. This is the first study to examine an industrial laundry facility for the presence of VRE, and may be an unrecognized reservoir. Copyright © 2016 The Healthcare Infection Society. Published by Elsevier Ltd. All rights reserved.

Expectable Earthquakes and their ground motions in the Van Norman Reservoirs Area

USGS Publications Warehouse

Wesson, R.L.; Page, R.A.; Boore, D.M.; Yerkes, R.F.

1974-01-01

The upper and lower Van Norman dams, in northwesternmost San Fernando Valley about 20 mi (32 km) northwest of downtown Los Angeles, were severely damaged during the 1971 San Fernando earthquake. An investigation of the geologic-seismologic setting of the Van Norman area indicates that an earthquake of at least M 7.7 may be expected in the Van Norman area. The expectable transitory effects in the Van Norman area of such an earthquake are as follows: peak horizontal acceleration of at least 1.15 g, peak velocity of displacement of 4.43 ft/sec (135 cm/sec), peak displacement of 2.3 ft (70 cm), and duration of shaking at accelerations greater than 0.05 g, 40 sec. A great earthquake (M 8+) on the San Andreas fault, 25 mi distant, also is expectable. Transitory effects in the Van Norman area from such an earthquake are estimated as follows: peak horizontal acceleration of 0.5 g, peak velocity of 1.97 ft/sec (60 cm/sec), displacement of 1.31 ft (40 cm), and duration of shaking at accelerations greater than 0.05 g, 80 sec. The permanent effects of the expectable local earthquake could include simultaneous fault movement at the lower damsite, the upper damsite, and the site proposed for a replacement dam halfway between the upper and lower dams. The maximum differential displacements due to such movements are estimated at 16.4 ft (5 m) at the lower damsite and about 9.6 ft (2.93 m) at the upper and proposed damsites. The 1971 San Fernando earthquake (M 6?) was accompanied by the most intense ground motions ever recorded instrumentally for a natural earthquake. At the lower Van Norman dam, horizontal accelerations exceeded 0.6 g, and shaking greater than 0.25 g lasted for about 13 see; at Pacoima dam, 6 mi (10 km) northeast of the lower dam, high-frequency peak horizontal accelerations of 1.25 g were recorded in two directions, and shaking greater than 0.25 g lasted for about 7 sec. Permanent effects of the earthquake include slope failures in the embankments of the upper and lower Van Norman dams, rupturing of the ground surface by faulting along parts of the zone of old faults that extends easterly through the reservoir area and across the northern part of the valley, folding or arching of the ground surface, and differential horizontal displacement of the terrane north and south of the fault zone. Although a zone of old faults extends through the reservoir area, the 1971 surface ruptures apparently did not; however, arching and horizontal displacements caused small relative displacements of the abutment areas of each of the three damsites. The 1971 arching coincided with preexisting topographic highs, and the surface ruptures coincided with eroded fault scarps and a buried ground-water impediment formed by pre-1971 faulting in young valley fill. This coincidence with evidence of past deformation indicates that the 1971 deformations were the result of a continuing geologic process that is expected to produce similar deformations during future events. The 1971 San Fernando earthquake probably was not the largest that has occurred in this area during the last approximately 200 years, as indicated by a buried fault like scarp about 200 years old that is higher than, and aligned with, 1971 fault scarps. In addition, the San Fernando zone of 1971 ruptures is part of a regional tectonic system that includes the San Andreas and associated faults; one of these, the White Wolf fault north of the San Andreas, is symmetrical in structural attitude with the San Fernando zone and ruptured the ground surface during the 1952 Kern County earthquake (M 7.7). Other large earthquakes associated with surface rupturing on faults of this system include the 1857 Fort Tejon earthquake (M 8+) and possibly the 1852 Big Pine earthquake. Several other historic earthquakes in this general area are not known to be associated with surface ruptures, but were large enough to cause damage in the northern San Fernando Valley. The Van Norman rese

Geologic environment of the Van Norman Reservoirs area

USGS Publications Warehouse

Yerkes, R.F.; Bonilla, M.G.; Youd, T.L.; Sims, J.D.

1974-01-01

The upper and lower Van Norman dams, in northwesternmost San Fernando Valley about 20 mi (32 km) northwest of downtown Los Angeles, were severely damaged during the 1971 San Fernando earthquake. An investigation of the geologic-seismologic setting of the Van Norman area indicates that an earthquake of at least M 7.7 may be expected in the Van Norman area. The expectable transitory effects in the Van Norman area of such an earthquake are as follows: peak horizontal acceleration of at least 1.15 g, peak velocity of displacement of 4.43 ft/sec (135 cm/sec), peak displacement of 2.3 ft (70 cm), and duration of shaking at accelerations greater than 0.05 g, 40 sec. A great earthquake (M 8+) on the San Andreas fault, 25 mi distant, also is expectable. Transitory effects in the Van Norman area from such an earthquake are estimated as follows: peak horizontal acceleration of 0.5 g, peak velocity of 1.97 ft/sec (60 cm/sec), displacement of 1.31 ft (40 cm), and duration of shaking at accelerations greater than 0.05 g, 80 sec. The permanent effects of the expectable local earthquake could include simultaneous fault movement at the lower damsite, the upper damsite, and the site proposed for a replacement dam halfway between the upper and lower dams. The maximum differential displacements due to such movements are estimated at 16.4 ft (5 m) at the lower damsite and about 9.6 ft (2.93 m) at the upper and proposed damsites. The 1971 San Fernando earthquake (M 6?) was accompanied by the most intense ground motions ever recorded instrumentally for a natural earthquake. At the lower Van Norman dam, horizontal accelerations exceeded 0.6 g, and shaking greater than 0.25 g lasted for about 13 see; at Pacoima dam, 6 mi (10 km) northeast of the lower dam, high-frequency peak horizontal accelerations of 1.25 g were recorded in two directions, and shaking greater than 0.25 g lasted for about 7 sec. Permanent effects of the earthquake include slope failures in the embankments of the upper and lower Van Norman dams, rupturing of the ground surface by faulting along parts of the zone of old faults that extends easterly through the reservoir area and across the northern part of the valley, folding or arching of the ground surface, and differential horizontal displacement of the terrane north and south of the fault zone. Although a zone of old faults extends through the reservoir area, the 1971 surface ruptures apparently did not; however, arching and horizontal displacements caused small relative displacements of the abutment areas of each of the three damsites. The 1971 arching coincided with preexisting topographic highs, and the surface ruptures coincided with eroded fault scarps and a buried ground-water impediment formed by pre-1971 faulting in young valley fill. This coincidence with evidence of past deformation indicates that the 1971 deformations were the result of a continuing geologic process that is expected to produce similar deformations during future events. The 1971 San Fernando earthquake probably was not the largest that has occurred in this area during the last approximately 200 years, as indicated by a buried fault like scarp about 200 years old that is higher than, and aligned with, 1971 fault scarps. In addition, the San Fernando zone of 1971 ruptures is part of a regional tectonic system that includes the San Andreas and associated faults; one of these, the White Wolf fault north of the San Andreas, is symmetrical in structural attitude with the San Fernando zone and ruptured the ground surface during the 1952 Kern County earthquake (M 7.7). Other large earthquakes associated with surface rupturing on faults of this system include the 1857 Fort Tejon earthquake (M 8+) and possibly the 1852 Big Pine earthquake. Several other historic earthquakes in this general area are not known to be associated with surface ruptures, but were large enough to cause damage in the northern San Fernando Valley. The Van Norman rese

Spherical and hyperspherical harmonics representation of van der Waals aggregates

NASA Astrophysics Data System (ADS)

Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Grossi, Gaia; Albernaz, Alessandra F.; Barreto, Patricia R. P.; Cruz, Ana Claudia P. S.

2016-12-01

The representation of the potential energy surfaces of atom-molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic-molecule-diatomic-molecule interactions are shown.

Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

NASA Astrophysics Data System (ADS)

Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

2018-03-01

We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

Analysis of a non-storm time enhancement in outer belt electrons

NASA Astrophysics Data System (ADS)

Schiller, Q.; Li, X.; Godinez, H. C.; Sarris, T. E.; Tu, W.; Malaspina, D.; Turner, D. L.; Blake, J. B.; Koller, J.

2014-12-01

A high-speed solar wind stream impacted Earth's magnetosphere on January 13th, 2013, and is associated with a large enhancement (>2.5 orders) of outer radiation belt electron fluxes despite a small Dst signature (-30 nT). Fortunately, the outer belt was well sampled by a variety of missions during the event, including the Van Allen Probes, THEMIS, and the Colorado Student Space Weather Experiment (CSSWE). In-situ flux and phase space density observations are used from MagEIS (Magnetic Electron Ion Spectrometer) onboard the Van Allen Probes, REPTile (Relativistic Electron and Proton Telescope integrated little experiment) onboard CSSWE, and SST onboard THEMIS. The observations show a rapid increase in 100's keV electron fluxes, followed by a more gradual enhancement of the MeV energies. The 100's keV enhancement is associated with a substorm injection, and the futher energization to MeV energies is associated with wave activity as measured by the Van Allen Probes and THEMIS. Furthermore, the phase space density radial profiles show an acceleration region occurring between 5

Extreme enhancements and depletions of relativistic electrons in Earth's radiation belts

NASA Astrophysics Data System (ADS)

Turner, D. L.; Claudepierre, S. G.; O'Brien, T. P., III; Fennell, J. F.; Blake, J. B.; Baker, D. N.; Jaynes, A. N.; Morley, S.; Geoffrey, R.

2015-12-01

Earth's electron radiation belts consist of toroidal zones in near-Earth space characterized by intense levels of relativistic electrons with distinct energy-dependent boundaries. It has been known for decades that the outer electron radiation belt is highly variable, with electron intensities varying by orders of magnitude on timescales ranging from minutes to years. Now, we are gaining much insight into the nature of this extreme variability thanks to the unprecedented number of observatories capable of measuring radiation belt electrons, the most recent of which is NASA's Van Allen Probes mission. In this presentation, we analyze and review several of the most extreme events observed in Earth's outer radiation belt. We begin with very sudden and strong enhancements of the outer radiation belt that can result in several orders of magnitude enhancements of electron intensities up to several MeV that sometimes occur in less than one day. We compare and contrast two of the most extreme cases of sudden and strong enhancements from the Van Allen Probes era, 08-09 October 2012 and 17-18 March 2015, and review evidence of the dominant acceleration mechanism in each event. Sudden enhancements of the radiation belts can also occur from injections by interplanetary shocks impacting the magnetosphere, such as occurred on 24 March 1991. We compare shock characteristics from previous injection events to those from the Van Allen Probes era to investigate why none of the interplanetary shocks since September 2012 have caused MeV electron injections into the slot region and inner radiation belt, which has surprisingly been devoid of measurable quantities of >~1 MeV electrons throughout the Van Allen Probes era. Our last topic concerns loss processes. We discuss drastic loss events, known as "flux dropouts", and present evidence that these loss events can eliminate the vast majority of relativistic electrons in the outer radiation belt on time scales of only a few hours. We finish with cases of prolonged outer belt depletions, such as occurred throughout most of 2009 and in September 2014, and discuss how these can result from flux dropout events combined with a subsequent lack of any source of new relativistic electrons.

Ab Initio Investigation of Frictional Properties of Graphene on SiC Surfaces

NASA Astrophysics Data System (ADS)

Sayin, Ceren; Gülseren, Oğuz

The exact origin and nature of various nanotribological observations on graphene such as dependence of friction on layer thickness, direction and surface morphology are yet to be fully understood. In this talk, we report on the frictional properties of graphene on 4H-SiC{0001} surfaces obtained from first principles calculations. We investigate sliding of graphene layers of various thickness along different directions on both the Si- and C-terminated faces including van-der Waals interactions. We observe that upon sliding under certain conditions, the interaction between the surface and graphene layers alternates between van-der Waals and covalent forces which dramatically affects friction. We examine the relation of frictional force to applied normal load, small out-of-plane geometric deformations of graphene and electronic structure of the systems. This work is supported by TUBITAK Project No:114F162.

Investigation for Molecular Attraction Impact Between Contacting Surfaces in Micro-Gears

NASA Astrophysics Data System (ADS)

Yang, Ping; Li, Xialong; Zhao, Yanfang; Yang, Haiying; Wang, Shuting; Yang, Jianming

2013-10-01

The aim of this research work is to provide a systematic method to perform molecular attraction impact between contacting surfaces in micro-gear train. This method is established by integrating involute profile analysis and molecular dynamics simulation. A mathematical computation of micro-gear involute is presented based on geometrical properties, Taylor expression and Hamaker assumption. In the meantime, Morse potential function and the cut-off radius are introduced with a molecular dynamics simulation. So a hybrid computational method for the Van Der Waals force between the contacting faces in micro-gear train is developed. An example is illustrated to show the performance of this method. The results show that the change of Van Der Waals force in micro-gear train has a nonlinear characteristic with parameters change such as the modulus of the gear and the tooth number of gear etc. The procedure implies a potential feasibility that we can control the Van Der Waals force by adjusting the manufacturing parameters for gear train design.

Understanding interactions in the adsorption of gaseous organic compounds to indoor materials.

PubMed

Ongwandee, Maneerat; Chatsuvan, Thabtim; Suksawas Na Ayudhya, Wichitsawat; Morris, John

2017-02-01

We studied adsorption of organic compounds to a wide range of indoor materials, including plastics, gypsum board, carpet, and many others, under various relative humidity conditions by applying a conceptual model of the free energy of interfacial interactions of both van der Waals and Lewis acid-base (e-donor/acceptor) types. Data used for the analyses were partitioning coefficients of adsorbates between surface and gas phase obtained from three sources: our sorption experiments and two other published studies. Target organic compounds included apolars, monopolars, and bipolars. We established correlations of partitioning coefficients of adsorbates for a considered surface with the corresponding hexadecane/air partitioning coefficients of the adsorbates which are used as representative of a van der Waals descriptor instead of vapor pressure. The logarithmic adsorption coefficients of the apolars and weak bases, e.g., aliphatics and aromatics, to indoor materials linearly correlates well with the logarithmic hexadecane/air partitioning coefficients regardless of the surface polarity. The surface polarity in terms of e-donor/acceptor interactions becomes important for adsorption of the strong bases and bipolars, e.g., amines, phenols, and alcohols, to unpainted gypsum board. Under dry or humid conditions, the adsorption to flat plastic materials still linearly correlates well with the van der Waals interactions of the adsorbates, but no correlations were observed for the adsorption to fleecy or plush materials, e.g., carpet. Adsorption of highly bipolar compounds, e.g., phenol and isopropanol, is strongly affected by humidity, attributed to Lewis acid-base interactions with modified surfaces.

Stability of a thin elastic film close to a rigid plate

NASA Astrophysics Data System (ADS)

Chen, Yi-chao; Fried, Eliot; Tortorelli, Daniel A.

2012-05-01

We introduce and study a variational model for the formation of patterns induced by bringing the surface of a rigid plate into contact proximity with the surface of a polymeric film strongly bonded to a substrate. We treat the film as a homogeneous, isotropic, hyperelastic solid and account for both attractive and repulsive van der Waals interactions between the film surface and the proximate contractor. Aside from confirming the intuitive expectation that the presence of a repulsive contribution to the van der Waals potential should stabilize patterns that form on the film surface, we elucidate the role of repulsive interactions at the onset of instability. For a recently proposed van der Waals potential involving two parameters, the Hamaker constant A and the equilibrium spacing de, our results include estimates for the critical gap dc at which undulations appear on the film surface, the corresponding wavenumber kc of the undulations, and a lower bound fm for the attractive force needed to induce the undulations. To leading order, dc˜(Ah/μ), kc˜1/h, and fm˜(μ3A/h3), where h and μ denote the thickness and infinitesimal shear modulus of the film. Correction terms due to repulsive interactions indicate that, while kc may be influenced by μ and A, dc may also be influenced by de. Granted knowledge of μ and A, our results also suggest a simple experimental protocol for determining de.

Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

DOE PAGES

Yang, Y. -B.; Seewald, L.; Mohanty, Dibyajyoti; ...

2017-03-31

We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [more » $$\\overline{1}2\\overline{1}$$] CdTe//[$$\\overline{1}100$$] CdS//[010] mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.« less

Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

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

Yang, Y. -B.; Seewald, L.; Mohanty, Dibyajyoti

We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [more » $$\\overline{1}2\\overline{1}$$] CdTe//[$$\\overline{1}100$$] CdS//[010] mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.« less

Electrostatic Rate Enhancement and Transient Complex of Protein-Protein Association

PubMed Central

Alsallaq, Ramzi; Zhou, Huan-Xiang

2012-01-01

The association of two proteins is bounded by the rate at which they, via diffusion, find each other while in appropriate relative orientations. Orientational constraints restrict this rate to ~105 – 106 M−1s−1. Proteins with higher association rates generally have complementary electrostatic surfaces; proteins with lower association rates generally are slowed down by conformational changes upon complex formation. Previous studies (Zhou, Biophys. J. 1997;73:2441–2445) have shown that electrostatic enhancement of the diffusion-limited association rate can be accurately modeled by kD = kD0 exp(−*/ kBT), where kD and kD0 are the rates in the presence and absence of electrostatic interactions, respectively, * is the average electrostatic interaction energy in a “transient-complex” ensemble, and kBT is thermal energy. The transient-complex ensemble separates the bound state from the unbound state. Predictions of the transient-complex theory on four protein complexes were found to agree well with experiment when the electrostatic interaction energy was calculated with the linearized Poisson-Boltzmann (PB) equation (Alsallaq and Zhou, Structure 2007, 15:215–224). Here we show that the agreement is further improved when the nonlinear PB equation is used. These predictions are obtained with the dielectric boundary defined as the protein van der Waals surface. When the dielectric boundary is instead specified as the molecular surface, electrostatic interactions in the transient complex become repulsive and are thus predicted to retard association. Together these results demonstrate that the transient-complex theory is predictive of electrostatic rate enhancement and can help parameterize PB calculations. PMID:17932929

Development of functional biointerfaces by surface modification of polydimethylsiloxane with bioactive chlorogenic acid.

PubMed

Wu, Ming; He, Jia; Ren, Xiao; Cai, Wen-Sheng; Fang, Yong-Chun; Feng, Xi-Zeng

2014-04-01

The effect of physicochemical surface properties and chemical structure on the attachment and viability of bacteria and mammalian cells has been extensively studied for the development of biologically relevant applications. In this study, we report a new approach that uses chlorogenic acid (CA) to modify the surface wettability, anti-bacterial activity and cell adhesion properties of polydimethylsiloxane (PDMS). The chemical structure of the surface was obtained by X-ray photoelectron spectroscopy (XPS), the roughness was measured by atomic force microscopy (AFM), and the water contact angle was evaluated for PDMS substrates both before and after CA modification. Molecular modelling showed that the modification was predominately driven by van der Waals and electrostatic interactions. The exposed quinic-acid moiety improved the hydrophilicity of CA-modified PDMS substrates. The adhesion and viability of E. coli and HeLa cells were investigated using fluorescence and phase contrast microscopy. Few viable bacterial cells were found on CA-coated PDMS surfaces compared with unmodified PDMS surfaces. Moreover, HeLa cells exhibited enhanced adhesion and increased spreading on the modified PDMS surface. Thus, CA-coated PDMS surfaces reduced the ratio of viable bacterial cells and increased the adhesion of HeLa cells. These results contribute to the purposeful design of anti-bacterial surfaces for medical device use. Copyright © 2013 Elsevier B.V. All rights reserved.

Adhesion mechanisms on solar glass: Effects of relative humidity, surface roughness, and particle shape and size

DOE PAGES

Moutinho, Helio R.; Jiang, Cun -Sheng; To, Bobby; ...

2017-07-27

To better understand and quantify soiling rates on solar panels, we are investigating the adhesion mechanisms between dust particles and solar glass. In this work, we report on two of the fundamental adhesion mechanisms: van der Waals and capillary adhesion forces. The adhesion was determined using force versus distance (F-z) measurements performed with an atomic force microscope (AFM). To emulate dust interacting with the front surface of a solar panel, we measured how oxidized AFM tips, SiO 2 glass spheres, and real dust particles adhered to actual solar glass. The van der Waals forces were evaluated by measurements performed withmore » zero relative humidity in a glove box, and the capillary forces were measured in a stable environment created inside the AFM enclosure with relative humidity values ranging from 18% to 80%. To simulate topographic features of the solar panels caused by factors such as cleaning and abrasion, we induced different degrees of surface roughness in the solar glass. As a result, we were able to 1) identify and quantify both the van der Waals and capillary forces, 2) establish the effects of surface roughness, relative humidity, and particle size on the adhesion mechanisms, and 3) compare adhesion forces between well-controlled particles (AFM tips and glass spheres) and real dust particles.« less

Casimir forces from conductive silicon carbide surfaces

NASA Astrophysics Data System (ADS)

Sedighi, M.; Svetovoy, V. B.; Broer, W. H.; Palasantzas, G.

2014-05-01

Samples of conductive silicon carbide (SiC), which is a promising material due to its excellent properties for devices operating in severe environments, were characterized with the atomic force microscope for roughness, and the optical properties were measured with ellipsometry in a wide range of frequencies. The samples show significant far-infrared absorption due to concentration of charge carriers and a sharp surface phonon-polariton peak. The Casimir interaction of SiC with different materials is calculated and discussed. As a result of the infrared structure and beyond to low frequencies, the Casimir force for SiC-SiC and SiC-Au approaches very slowly the limit of ideal metals, while it saturates significantly below this limit if interaction with insulators takes place (SiC-SiO2). At short separations (<10 nm) analysis of the van der Waals force yielded Hamaker constants for SiC-SiC interactions lower but comparable to those of metals, which is of significance to adhesion and surface assembly processes. Finally, bifurcation analysis of microelectromechanical system actuation indicated that SiC can enhance the regime of stable equilibria against stiction.

Using Advanced Tabu Search Approaches to Perform Enhanced Air Mobility Command Operational Airlift Analyses

DTIC Science & Technology

2009-02-28

2, No. 2, 2007, pp. 156-172. 21. Lambert, G.,J.W. Barnes, and D. Van Veldhuizen ,, "A Tabu Search Approach to the Strategic Airlift Problem...Industrial Engineering, accepted, to appear 2009, pp 1 -86, published by Taylor and Francis/CRC Press. 27. Roesener, A., J. W. Barnes, J. Moore, D. Van ... Veldhuizen , "An Advanced Tabu Search Approach To The Static Airlift Loading Problem," Military Operations Research, 2007, (in second review). 28. Burks

Tail Rotor Airfoils Stabilize Helicopters, Reduce Noise

NASA Technical Reports Server (NTRS)

2010-01-01

Founded by former Ames Research Center engineer Jim Van Horn, Van Horn Aviation of Tempe, Arizona, built upon a Langley Research Center airfoil design to create a high performance aftermarket tail rotor for the popular Bell 206 helicopter. The highly durable rotor has a lifetime twice that of the original equipment manufacturer blade, reduces noise by 40 percent, and displays enhanced performance at high altitudes. These improvements benefit helicopter performance for law enforcement, military training, wildfire and pipeline patrols, and emergency medical services.

Correlation between substratum roughness and wettability, cell adhesion, and cell migration.

PubMed

Lampin, M; Warocquier-Clérout; Legris, C; Degrange, M; Sigot-Luizard, M F

1997-07-01

Cell adhesion and spreading of chick embryo vascular and corneal explants grown on rough and smooth poly (methyl methacrylate) (PMMA) were analyzed to test the cell response specificity to substratum surface properties. Different degrees of roughness were obtained by sand-blasting PMMA with alumina grains. Hydrophilic and hydrophobic components of the surface free energy (SFE) were calculated according to Good-van Oss's model. Contact angles were determined using a computerized angle meter. The apolar component of the SFE gamma s(LW), increased with a slight roughness whereas the basic component, gamma s-, decreased. The acido-basic properties disappeared as roughness increased. Incubation of PMMA in culture medium, performed to test the influence if the biological environment, allowed surface adsorption of medium proteins which annihilated roughness effect and restored hydrophilic properties. An organotypic culture assay was carried out in an attempt to relate the biocompatibility to substratum surface state. Cell migration was calculated from the area of cell layer. Cellular adhesion was determined by measuring the kinetic of release of enzymatically dissociated cells. A slight roughness raised the migration are to an upper extent no matter which cell type. Enhancement of the cell adhesion potential was related to the degree of roughness and the hydrophobicity.

Development of Antibodies Against Novel Cell Surface Proteins In Hormone Refractory Prostate Cancer. Addendum

DTIC Science & Technology

2011-07-01

marker of hormone refractory metastatic prostate cancer. Clin Cancer Res, 2005. 15: 2237- 43 . 3. Tomita K, van Bokhoven A, van Leenders GJ, Ruijter...Santa Cruz Biotechnology), vimentin, Ki-67 (DakoCytomation) and caspase-3 (Cell Signaling Technology). Flow cytometry was performed with N...transduced cells were labeled with N-cadherin–specific antibody and sorted by flow cytometry , gating for a GFP-positive, N-cadherinlow population. The

Gradual Diffusion and Punctuated Phase Space Density Enhancements of Highly Relativistic Electrons: Van Allen Probes Observations

NASA Technical Reports Server (NTRS)

Baker, D. N.; Jaynes, A. N.; Li, X.; Henderson, M. G.; Kanekal, S. G.; Reeves, G. D.; Spence, H. E.; Claudepierre, S. G.; Fennell, J. F.; Hudson, M. K.

2014-01-01

The dual-spacecraft Van Allen Probes mission has provided a new window into mega electron volt (MeV) particle dynamics in the Earth's radiation belts. Observations (up to E (is) approximately 10MeV) show clearly the behavior of the outer electron radiation belt at different timescales: months-long periods of gradual inward radial diffusive transport and weak loss being punctuated by dramatic flux changes driven by strong solar wind transient events. We present analysis of multi-MeV electron flux and phase space density (PSD) changes during March 2013 in the context of the first year of Van Allen Probes operation. This March period demonstrates the classic signatures both of inward radial diffusive energization and abrupt localized acceleration deep within the outer Van Allen zone (L (is) approximately 4.0 +/- 0.5). This reveals graphically that both 'competing' mechanisms of multi-MeV electron energization are at play in the radiation belts, often acting almost concurrently or at least in rapid succession.

Surface Energy of C60 and the Interfacial Interactions in Aqueous Systems

EPA Science Inventory

The surface free energy components of C60 powder in the form of compressed pellets were determined by sessile drop contact angle measurements. Based on van Oss-Chaudhury-Good model to Young-Dupre equation, the surface energy of C60 and the contributions of the apolar (Lifshitz-v...

Holocene palaeoDEMs for lowland coastal and delta plain landscape reconstructions

NASA Astrophysics Data System (ADS)

Cohen, Kim M.; Koster, Kay; Pierik, Harm-Jan; Van der Meulen, Bas; Hijma, Marc; Schokker, Jeroen; Stafleu, Jan

2017-04-01

Geological mapping of Holocene deposits of coastal plains, such as that of The Netherlands can reach high resolution (dense population, diverse applied usage) and good time control (14C dating, archaeology). The next step is then to create time sliced reconstructions for stages in the Holocene, peeling of the subrecent and exposing past relief situation. This includes winding back the history of sea-level rise and delta progradation etc. etc. So far, this has mainly be done as 2D series of landscape maps, or as sea-level curve age-depth plots. In the last decade, academic and applied projects at Utrecht University, TNO Geological Survey of The Netherlands and Deltares have developed palaeoDEMs for the Dutch low lands, that are a third main way of showing coastal plain evolution. Importantly, we produce two types of palaeoDEMs: (1) geological surface mapping using deposit contacts from borehole descriptions (and scripted 3D processing techniques - e.g. Van der Meulen et al. 2013) and (2) palaeogroundwater surfaces, using sea-level and inland water-level index-points (and 3D kriging interpolations - e.g. Koster et al. 2016). The applications for the combined palaeoDEMs range from relative sea-level rise mapping and assessment of variation in rate of GIA across the coastal plain, to quantification of soft soil deformation, to analysis of pre-embankment extreme flood levels. Koster, K., Stafleu, J., & Cohen, K.M. (2016). Generic 3D interpolation of Holocene base-level rise and provision of accommodation space, developed for the Netherlands coastal plain and infilled palaeovalleys. Basin Research. DOI 10.1111/bre.12202 Van der Meulen, M.J., Doornenbal, J.C., Gunnink, J.L., Stafleu, J., Schokker, J., Vernes, R.W., Van Geer, F.C., Van Gessel, S.F., Van Heteren, S., Van Leeuwen, R.J.W. & Bakker, M.A.J. (2013). 3D geology in a 2D country: perspectives for geological surveying in the Netherlands. Netherlands Journal of Geosciences, 92, 217-241. DOI 10.1017/S0016774600000184

Super-Coulombic atom–atom interactions in hyperbolic media

PubMed Central

Cortes, Cristian L.; Jacob, Zubin

2017-01-01

Dipole–dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole–dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom–atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon–polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media. PMID:28120826

Super-Coulombic atom-atom interactions in hyperbolic media

NASA Astrophysics Data System (ADS)

Cortes, Cristian L.; Jacob, Zubin

2017-01-01

Dipole-dipole interactions, which govern phenomena such as cooperative Lamb shifts, superradiant decay rates, Van der Waals forces and resonance energy transfer rates, are conventionally limited to the Coulombic near-field. Here we reveal a class of real-photon and virtual-photon long-range quantum electrodynamic interactions that have a singularity in media with hyperbolic dispersion. The singularity in the dipole-dipole coupling, referred to as a super-Coulombic interaction, is a result of an effective interaction distance that goes to zero in the ideal limit irrespective of the physical distance. We investigate the entire landscape of atom-atom interactions in hyperbolic media confirming the giant long-range enhancement. We also propose multiple experimental platforms to verify our predicted effect with phonon-polaritonic hexagonal boron nitride, plasmonic super-lattices and hyperbolic meta-surfaces as well. Our work paves the way for the control of cold atoms above hyperbolic meta-surfaces and the study of many-body physics with hyperbolic media.

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

Moutinho, Helio R.; Jiang, Cun -Sheng; To, Bobby

To better understand and quantify soiling rates on solar panels, we are investigating the adhesion mechanisms between dust particles and solar glass. In this work, we report on two of the fundamental adhesion mechanisms: van der Waals and capillary adhesion forces. The adhesion was determined using force versus distance (F-z) measurements performed with an atomic force microscope (AFM). To emulate dust interacting with the front surface of a solar panel, we measured how oxidized AFM tips, SiO 2 glass spheres, and real dust particles adhered to actual solar glass. The van der Waals forces were evaluated by measurements performed withmore » zero relative humidity in a glove box, and the capillary forces were measured in a stable environment created inside the AFM enclosure with relative humidity values ranging from 18% to 80%. To simulate topographic features of the solar panels caused by factors such as cleaning and abrasion, we induced different degrees of surface roughness in the solar glass. As a result, we were able to 1) identify and quantify both the van der Waals and capillary forces, 2) establish the effects of surface roughness, relative humidity, and particle size on the adhesion mechanisms, and 3) compare adhesion forces between well-controlled particles (AFM tips and glass spheres) and real dust particles.« less

Enhanced photocatalytic hydrogen evolution from in situ formation of few-layered MoS2/CdS nanosheet-based van der Waals heterostructures.

PubMed

Iqbal, Shahid; Pan, Ziwei; Zhou, Kebin

2017-05-25

Here we report for the first time that the H 2 bubbles generated by photocatalytic water splitting are effective in the layer-by-layer exfoliation of MoS 2 nanocrystals (NCs) into few layers. The as-obtained few layers can be in situ assembled with CdS nanosheets (NSs) into van der Waals heterostructures (vdWHs) of few-layered MoS 2 /CdS NSs which, in turn, are effective in charge separation and transfer, leading to enhanced photocatalytic H 2 production activity. The few-layered MoS 2 /CdS vdWHs exhibited a H 2 evolution rate of 140 mmol g (CdS) -1 h -1 and achieved an apparent quantum yield of 66% at 420 nm.

Vancomycin-modified Fe3O4@SiO2@Ag microflowers as effective antimicrobial agents.

PubMed

Wang, Chongwen; Zhang, Kehan; Zhou, Zhe; Li, Qingjun; Shao, Liting; Hao, Rong Zhang; Xiao, Rui; Wang, Shengqi

2017-01-01

Nanomaterials combined with antibiotics exhibit synergistic effects and have gained increasing interest as promising antimicrobial agents. In this study, vancomycin-modified magnetic-based silver microflowers (Van/Fe 3 O 4 @SiO 2 @Ag microflowers) were rationally designed and prepared to achieve strong bactericidal ability, a wide antimicrobial spectrum, and good recyclability. High-performance Fe 3 O 4 @SiO 2 @Ag microflowers served as a multifunction-supporting matrix and exhibited sufficient magnetic response property due to their 200 nm Fe 3 O 4 core. The microflowers also possessed a highly branched flower-like Ag shell that provided a large surface area for effective Ag ion release and bacterial contact. The modified-vancomycin layer was effectively bound to the cell wall of bacteria to increase the permeability of the cell membrane and facilitate the entry of the Ag ions into the bacterium, resulting in cell death. As such, the fabricated Van/Fe 3 O 4 @SiO 2 @Ag microflowers were predicted to be an effective and environment-friendly antibacterial agent. This hypothesis was verified through sterilization of Gram-negative Escherichia coli and Gram-positive methicillin-resistant Staphylococcus aureus , with minimum inhibitory concentrations of 10 and 20 μg mL -1 , respectively. The microflowers also showed enhanced effect compared with bare Fe 3 O 4 @SiO 2 @Ag microflowers and free-form vancomycin, confirming the synergistic effects of the combination of the two components. Moreover, the antimicrobial effect was maintained at more than 90% after five cycling assays, indicating the high stability of the product. These findings reveal that Van/Fe 3 O 4 @SiO 2 @Ag microflowers exhibit promising applications in the antibacterial fields.

Vancomycin-modified Fe3O4@SiO2@Ag microflowers as effective antimicrobial agents

PubMed Central

Wang, Chongwen; Zhang, Kehan; Zhou, Zhe; Li, Qingjun; Shao, Liting; Hao, Rong Zhang; Xiao, Rui; Wang, Shengqi

2017-01-01

Nanomaterials combined with antibiotics exhibit synergistic effects and have gained increasing interest as promising antimicrobial agents. In this study, vancomycin-modified magnetic-based silver microflowers (Van/Fe3O4@SiO2@Ag microflowers) were rationally designed and prepared to achieve strong bactericidal ability, a wide antimicrobial spectrum, and good recyclability. High-performance Fe3O4@SiO2@Ag microflowers served as a multifunction-supporting matrix and exhibited sufficient magnetic response property due to their 200 nm Fe3O4 core. The microflowers also possessed a highly branched flower-like Ag shell that provided a large surface area for effective Ag ion release and bacterial contact. The modified-vancomycin layer was effectively bound to the cell wall of bacteria to increase the permeability of the cell membrane and facilitate the entry of the Ag ions into the bacterium, resulting in cell death. As such, the fabricated Van/Fe3O4@SiO2@Ag microflowers were predicted to be an effective and environment-friendly antibacterial agent. This hypothesis was verified through sterilization of Gram-negative Escherichia coli and Gram-positive methicillin-resistant Staphylococcus aureus, with minimum inhibitory concentrations of 10 and 20 μg mL−1, respectively. The microflowers also showed enhanced effect compared with bare Fe3O4@SiO2@Ag microflowers and free-form vancomycin, confirming the synergistic effects of the combination of the two components. Moreover, the antimicrobial effect was maintained at more than 90% after five cycling assays, indicating the high stability of the product. These findings reveal that Van/Fe3O4@SiO2@Ag microflowers exhibit promising applications in the antibacterial fields. PMID:28450783

Ultra-confined surface phonon polaritons in molecular layers of van der Waals dielectrics.

PubMed

Dubrovkin, Alexander M; Qiang, Bo; Krishnamoorthy, Harish N S; Zheludev, Nikolay I; Wang, Qi Jie

2018-05-02

Improvements in device density in photonic circuits can only be achieved with interconnects exploiting highly confined states of light. Recently this has brought interest to highly confined plasmon and phonon polaritons. While plasmonic structures have been extensively studied, the ultimate limits of phonon polariton squeezing, in particular enabling the confinement (the ratio between the excitation and polariton wavelengths) exceeding 10 2 , is yet to be explored. Here, exploiting unique structure of 2D materials, we report for the first time that atomically thin van der Waals dielectrics (e.g., transition-metal dichalcogenides) on silicon carbide substrate demonstrate experimentally record-breaking propagating phonon polaritons confinement resulting in 190-times squeezed surface waves. The strongly dispersive confinement can be potentially tuned to greater than 10 3 near the phonon resonance of the substrate, and it scales with number of van der Waals layers. We argue that our findings are a substantial step towards infrared ultra-compact phonon polaritonic circuits and resonators, and would stimulate further investigations on nanophotonics in non-plasmonic atomically thin interface platforms.

Spatial characterization of relativistic electron enhancements in the Earth's outer radiation belt during the Van Allen Probes era

NASA Astrophysics Data System (ADS)

Pinto, V. A.; Bortnik, J.; Moya, P. S.; Lyons, L. R.; Sibeck, D. G.; Kanekal, S. G.

2017-12-01

Using Van Allen Probes Relativistic Electron-Proton Telescope (REPT) instrument we have identified 73 relativistic electron enhancement events in the outer radiation belt that occurred at different L values between L = 2.5 and L = 6.0. To determine an enhancement, we have used three different identification methods. We then determine the radial location, MLT location, timing and strength of those enhancements. We discuss the differences of each of the methods and test them to pinpoint the origin and spatial propagation of each enhancement. We have classified the events based on the radial propagation, speed of enhancement and intensity of fluxes and response for energy channels ranging from 1.8 MeV to 6.3 MeV. In addition, we have used OMNI data to study the statistical properties of the solar wind during each event and have classified similarities and differences that might be relevant for each group of enhancements and help us determine the physical process responsible for different types of enhancements. Additionally, we have used >2 MeV electron fluxes at geostationary orbit as measured by the GOES 13 and 15 Energetic Particle Sensor (EPS) instrument to compare our results with the geostationary orbit. Our results suggest that under certain conditions GOES data can be used to predict fluxes at the core of the radiation belt and vice-versa.

Topography and surface free energy of DPPC layers deposited on a glass, mica, or PMMA support.

PubMed

Jurak, Malgorzata; Chibowski, Emil

2006-08-15

An investigation of energetic properties of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) layers deposited on glass, mica, and PMMA (poly(methyl methacrylate)) surfaces was carried out by means of contact angles measurements (advancing and receding) for three probe liquids (diiodomethane, water, and formamide). DPPC was deposited on the surfaces from water (on glass and mica) or methanol (on PMMA) solutions. The topography of the tested surfaces was determined with a help of scanning electron microscopy (SEM) and atomic force microscopy (AFM). Using the measured contact angles, the total apparent surface free energy and its components of the studied layers were determined from van Oss et al.'s (Lifshitz-van der Waals and acid-base components, LWAB) and contact angle hysteresis (CAH) approaches. It allowed us to learn about changes in the surface free energy of the layers (hydrophobicity/hydrophilicity) depending on their number and kind of support. It was found that the changes in the energy greatly depended on the surface properties of the substrate as well as the statistical number of monolayers of DPPC. However, principal changes took place for first three monolayers.

ELECTROKINETIC PHENOMENA. II : THE FACTOR OF PROPORTIONALITY FOR CATAPHORETIC AND ELECTROENDOSMOTIC MOBILITIES.

PubMed

Abramson, H A

1930-07-20

Two theories which predict different values for the ratio of V(E), the electroendosmotic velocity of a liquid past a surface, to V(p), the electric mobility of a particle of the same surface through the same liquid are discussed. The theory demanding that See PDF for Equation was supported by certain data of van der Grinten for a glass surface. Re-calculation of van der Grinten's data reveals that the ratio varies between 2.1 and 2.8. These results are in accord with previous data of Abramson. It is pointed out that glass is unsuitable for the investigation. The ratio See PDF for Equation is here determined for a flat surface and particles when both are covered by the same proteins. Under these conditions See PDF for Equation The theory is similarly tested for a round surface using a micro-cataphoresis cell. It is shown that See PDF for Equation for a round surface is approximately 1.00. These findings are confirmatory of previous data supporting the view that cataphoretic mobility is independent of the size and shape of the particles when all particles compared have similar surface constitutions.

Adsorption of Crystal Violet on Activated Carbon Prepared from Coal Flotation Concentrate

NASA Astrophysics Data System (ADS)

Aydogmus, Ramazan; Depci, Tolga; Sarikaya, Musa; Riza Kul, Ali; Onal, Yunus

2016-10-01

The objective of this study is firstly to investigate the floatability properties of Zilan- Van coal after microwave irradiation and secondly to produce activated carbon from flotation concentrate in order to remove Crystal Violet (CV) from waste water. The flotation experiments showed that microwave heating at 0.9 kW power level for 60 sec exposure time enhanced the hydrophobicity and increased the flotation yield. The activated carbon with remarkable surface area (696 m2/g) was produced from the flotation concentrate and used to adsorb CV from aqueous solution in a batch reactor at different temperature. The adsorption properties of CV onto the activated carbon are discussed in terms of the adsorption isotherms (Langmuir and Freundlich) and found that the experimental results best fitted by the Langmuir model.

STM/STS Study of the Sb (111) Surface

NASA Astrophysics Data System (ADS)

Chekmazov, S. V.; Bozhko, S. I.; Smirnov, A. A.; Ionov, A. M.; Kapustin, A. A.

An Sb crystal is a Peierls insulator. Formation of double layers in the Sb structure is due to the shift of atomic planes (111) next but one along the C3 axis. Atomic layers inside the double layer are connected by covalent bonds. The interaction between double layers is determined mainly by Van der Waals forces. The cleave of an Sb single crystal used to be via break of Van der Waals bonds. However, using scanning tunneling microscopy (STM) and spectroscopy (STS) we demonstrated that apart from islands equal in thickness to the double layer, steps of one atomic layer in height also exist on the cleaved Sb (111) surface. Formation of "unpaired" (111) planes on the surface leads to a local break of conditions of Peierls transition. STS experiment reveals higher local density of states (LDOS) measured for "unpaired" (111) planes in comparison with those for the double layer.

Direction-specific van der Waals attraction between rutile TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Zhang, Xin; He, Yang; Sushko, Maria L.; Liu, Jia; Luo, Langli; De Yoreo, James J.; Mao, Scott X.; Wang, Chongmin; Rosso, Kevin M.

2017-04-01

Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. We report measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation, the attraction is weak and shows no dependence on azimuthal alignment or surface hydration. At separations of approximately one hydration layer, the attraction is strongly dependent on azimuthal alignment and systematically decreases as intervening water density increases. Measured forces closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials.

Finite-Size Effects on the Behavior of the Susceptibility in van der Waals Films Bounded by Strongly Absorbing Substrates

NASA Technical Reports Server (NTRS)

Dantchev, Daniel; Rudnick, Joseph; Barmatz, M.

2007-01-01

We study critical point finite-size effects in the case of the susceptibility of a film in which interactions are characterized by a van der Waals-type power law tail. The geometry is appropriate to a slab-like system with two bounding surfaces. Boundary conditions are consistent with surfaces that both prefer the same phase in the low temperature, or broken symmetry, state. We take into account both interactions within the system and interactions between the constituents of the system and the material surrounding it. Specific predictions are made with respect to the behavior of 3He and 4He films in the vicinity of their respective liquid-vapor critical points.

Effective elastic properties of a van der Waals molecular monolayer at a metal surface

NASA Astrophysics Data System (ADS)

Sun, Dezheng; Kim, Dae-Ho; Le, Duy; Borck, Øyvind; Berland, Kristian; Kim, Kwangmoo; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Wyrick, Jonathan; Cheng, Zhihai; Einstein, T. L.; Rahman, Talat S.; Hyldgaard, Per; Bartels, Ludwig

2010-11-01

Adsorbing anthracene on a Cu(111) surface results in a wide range of complex and intriguing superstructures spanning a coverage range from 1 per 17 to 1 per 15 substrate atoms. In accompanying first-principles density-functional theory calculations we show the essential role of van der Waals interactions in estimating the variation in anthracene adsorption energy and height across the sample. We can thereby evaluate the compression of the anthracene film in terms of continuum elastic properties, which results in an effective Young’s modulus of 1.5 GPa and a Poisson ratio ≈0.1 . These values suggest interpretation of the molecular monolayer as a porous material—in marked congruence with our microscopic observations.

Electrostatic rate enhancement and transient complex of protein-protein association.

PubMed

Alsallaq, Ramzi; Zhou, Huan-Xiang

2008-04-01

The association of two proteins is bounded by the rate at which they, via diffusion, find each other while in appropriate relative orientations. Orientational constraints restrict this rate to approximately 10(5)-10(6) M(-1) s(-1). Proteins with higher association rates generally have complementary electrostatic surfaces; proteins with lower association rates generally are slowed down by conformational changes upon complex formation. Previous studies (Zhou, Biophys J 1997;73:2441-2445) have shown that electrostatic enhancement of the diffusion-limited association rate can be accurately modeled by $k_{\\bf D}$ = $k_{D}0\\ {exp} ( - \\langle U_{el} \\rangle;{\\star}/k_{B} T),$ where k(D) and k(D0) are the rates in the presence and absence of electrostatic interactions, respectively, U(el) is the average electrostatic interaction energy in a "transient-complex" ensemble, and k(B)T is the thermal energy. The transient-complex ensemble separates the bound state from the unbound state. Predictions of the transient-complex theory on four protein complexes were found to agree well with the experiment when the electrostatic interaction energy was calculated with the linearized Poisson-Boltzmann (PB) equation (Alsallaq and Zhou, Structure 2007;15:215-224). Here we show that the agreement is further improved when the nonlinear PB equation is used. These predictions are obtained with the dielectric boundary defined as the protein van der Waals surface. When the dielectric boundary is instead specified as the molecular surface, electrostatic interactions in the transient complex become repulsive and are thus predicted to retard association. Together these results demonstrate that the transient-complex theory is predictive of electrostatic rate enhancement and can help parameterize PB calculations. (c) 2007 Wiley-Liss, Inc.

Grippers Based on Opposing Van Der Waals Adhesive Pads

NASA Technical Reports Server (NTRS)

Parness, Aaron (Inventor); Kennedy, Brett A. (Inventor); Heverly, Matthew C (Inventor); Cutkosky, Mark R. (Inventor); Hawkes, Elliot Wright (Inventor)

2016-01-01

Novel gripping structures based on van der Waals adhesive forces are disclosed. Pads covered with fibers can be activated in pairs by opposite forces, thereby enabling control of the adhesive force in an ON or OFF state. Pads can be used in groups, each comprising a group of opposite pads. The adhesive structures enable anchoring forces that can resist adverse forces from different directions. The adhesive structures can be used to enable the operation of robots on surfaces of space vehicles.

Dependence of Radar Backscatter on the Energetics of the Air-Sea Interface

DTIC Science & Technology

1990-07-01

14 3 Figure 41a. Shematic Spectrum of Wind Speed Near the Ground Estimated from a Study of Van der Hoven (1957...O.O0 Figure 41a. Schematic Spectrum of Wind Speed Near the Ground Estimated from a Study of Van der Hoven (1957) (from Lumley and Panofsky, 1964) The...resolved is 0.6 to 8.0s. Following Der (1976), the sensors are capacitance transduction devices which produce output voltage signals proportional to surface

Porous Iron-Carboxylate Metal-Organic Framework: A Novel Bioplatform with Sustained Antibacterial Efficacy and Nontoxicity.

PubMed

Lin, Sha; Liu, Xiangmei; Tan, Lei; Cui, Zhenduo; Yang, Xianjin; Yeung, Kelvin W K; Pan, Haobo; Wu, Shuilin

2017-06-07

Sustained drug release plays a critical role in targeting the therapy of local diseases such as bacterial infections. In the present work, porous iron-carboxylate metal-organic framework [MOF-53(Fe)] nanoparticles (NPs) were designed to entrap the vancomycin (Van) drugs. This system exhibited excellent chemical stability under acidic conditions (pH 7.4, 6.5, and 5.5) and much higher drug-loading capability because of the high porosity and large surface area of MOF NPs. The results showed that the drug-loading ratio of Van could reach 20 wt % and that the antibacterial ratio of the MOF-53(Fe)/Van system against Staphylococcus aureus could reach up to 90%. In addition, this MOF-53(Fe)/Van system exhibited excellent biocompatibility because of its chemical stability and sustained release of iron ions. Hence, these porous MOF NPs are a promising bioplatform not only for local therapy of bacterial infections but also for other biomedical therapies for tissue regeneration.

Van der Waals interactions and the limits of isolated atom models at interfaces

PubMed Central

Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

2016-01-01

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

Enhancing Student Motivation: A Longitudinal Intervention Study Based on Future Time Perspective Theory

ERIC Educational Resources Information Center

Schuitema, Jaap; Peetsma, Thea; van der Veen, Ineke

2014-01-01

The authors investigated the effects of an intervention developed to enhance student motivation in the first years of secondary education. The intervention, based on future time perspective (FTP) theory, has been found to be effective in prevocational secondary education (T. T. D. Peetsma & I. Van der Veen, 2008, 2009). The authors extend the…

Effects of graphene modification on the bioactivation of polyethylene-terephthalate-based artificial ligaments.

PubMed

Wang, Chun-Hui; Guo, Zhong-Shang; Pang, Fei; Zhang, Li-Yuan; Yan, Ming; Yan, Jin-Hong; Li, Ke-Wen; Li, Xiao-Jie; Li, Yong; Bi, Long; Han, Yi-Sheng

2015-07-22

The objective of this study was to investigate whether surface coating with graphene could enhance the surface bioactivation of PET-based artificial ligaments to accelerate graft-to-bone healing after anterior cruciate ligament reconstruction. In an in vitro study, the proliferation of MC3T3-E1 cells and their differentiation on the scaffolds were quantified via 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide and real-time polymerase chain reaction assays. The significantly higher optical-density values and transcription levels of osteoblast-specific genes indicated that graphene modification could promote the proliferation of MC3T3-E1 cells and accelerate their specific differentiation into osteogenic lineages on scaffolds. In an in vivo test, rabbits were used to establish an extra-articular graft-to-bone healing model. At 4, 8, and 12 weeks after surgery, biomechanical tests, microcomputed tomography analysis, and histological observations were performed. The final results demonstrated that the microstructural parameters, the average mineral apposition rate of the bone, and the biomechanical properties of the graphene-coated polyethylene terephthalate (PET)-based artificial ligament (G-PET-AL) group were significantly higher than those of the PET-AL graft group (P < 0.05). The results of Van Gieson staining indicated that in the G-PET-AL group, there was more newly formed bone than there was in the group in which nongraphene-coated PET-ALs were used. In conclusion, graphene exhibits considerable potential for enhancing the surface bioactivation of materials.

Using a 400 kV Van de Graaff accelerator to teach physics at West Point

NASA Astrophysics Data System (ADS)

Marble, D. K.; Bruch, S. E.; Lainis, T.

1997-02-01

A small accelerator visitation laboratory is being built at the United States Military Academy using two 400 kV Van de Graaff accelerators. This laboratory will provide quality teaching experiments and increased research opportunities for both faculty and cadets as well as enhancing the department's ability to teach across the curriculum by using nuclear techniques to solve problems in environmental engineering, material science, archeology, art, etc. This training enhances a students ability to enter non-traditional fields that are becoming a large part of the physics job market. Furthermore, a small accelerator visitation laboratory for high school students can stimulate student interest in science and provide an effective means of communicating the scientific method to a general audience. A discussion of the USMA facility, class experiments and student research projects will be presented.

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

Lloyd-Hughes, James; Mosley, C. D. W.; Jones, S. P. P.

Colossal magnetoresistance (CMR) is demonstrated at terahertz (THz) frequencies by using terahertz time-domain magnetospectroscopy to examine vertically aligned nanocomposites (VANs) and planar thin films of La 0.7Sr 0.3MnO 3. At the Curie temperature (room temperature), the THz conductivity of the VAN was dramatically enhanced by over 2 orders of magnitude under the application of a magnetic field with a non-Drude THz conductivity that increased with frequency. The direct current (dc) CMR of the VAN is controlled by extrinsic magnetotransport mechanisms such as spin-polarized tunneling between nanograins. In contrast, we find that THz CMR is dominated by intrinsic, intragrain transport: themore » mean free path was smaller than the nanocolumn size, and the planar thin-film exhibited similar THz CMR to the VAN. Surprisingly, the observed colossal THz magnetoresistance suggests that the magnetoresistance can be large for alternating current motion on nanometer length scales, even when the magnetoresistance is negligible on the macroscopic length scales probed by dc transport. This suggests that colossal magnetoresistance at THz frequencies may find use in nanoelectronics and in THz optical components controlled by magnetic fields. As a result, the VAN can be scaled in thickness while retaining a high structural quality and offers a larger THz CMR at room temperature than the planar film.« less

Void structure of O+ ions in the inner magnetosphere observed by the Van Allen Probes

NASA Astrophysics Data System (ADS)

Nakayama, Y.; Ebihara, Y.; Ohtani, S.; Gkioulidou, M.; Takahashi, K.; Kistler, L. M.; Tanaka, T.

2016-12-01

The Van Allen Probes Helium Oxygen Proton Electron instrument observed a new type of enhancement of O+ ions in the inner magnetosphere during substorms. As the satellite moved outward in the premidnight sector, the flux of the O+ ions with energy 10 keV appeared first in the energy-time spectrograms. Then, the enhancement of the flux spread toward high and low energies. The enhanced flux of the O+ ions with the highest energy remained, whereas the flux of the ions with lower energy vanished near apogee, forming what we call the void structure. The structure cannot be found in the H+ spectrogram. We studied the generation mechanism of this structure by using numerical simulation. We traced the trajectories of O+ ions in the electric and magnetic fields from the global magnetohydrodynamics simulation and calculated the flux of O+ ions in the inner magnetosphere in accordance with the Liouville theorem. The simulated spectrograms are well consistent with the ones observed by Van Allen Probes. We suggest the following processes. (1) When magnetic reconnection starts, an intensive equatorward and tailward plasma flow appears in the plasma lobe. (2) The flow transports plasma from the lobe to the plasma sheet where the radius of curvature of the magnetic field line is small. (3) The intensive dawn-dusk electric field transports the O+ ions earthward and accelerates them nonadiabatically to an energy threshold; (4) the void structure appears at energies below the threshold.

A non-storm time enhancement of outer radiation belt electrons

NASA Astrophysics Data System (ADS)

Schiller, Q.; Li, X.; Blum, L. W.; Jaynes, A. N.; Malaspina, D.; Tu, W.; Turner, D. L.; Blake, J. B.

2013-12-01

On January 13th, 2013, a high-speed solar wind stream impacted Earth's magnetosphere, resulting in low geomagnetic activity (Real-Time Dst minimum of -30 nT). However, the relativistic electron population was enhanced by over two orders of magnitude in the outer radiation belt. Fortunately, during the event, the outer belt was well sampled by a variety of missions, including the Van Allen Probes, THEMIS, GOES, and the Colorado Student Space Weather Experiment (CSSWE). The energetic electrons are measured in-situ using flux and phase space density observations from the Magnetic Electron Ion Spectrometer (MagEIS) onboard the Van Allen Probes, the Relativistic Electron and Proton Telescope integrated little experiment (REPTile) onboard CSSWE, and SST onboard THEMIS. These measured electron populations are the net result of the balance between concurrent loss and acceleration processes. Precipitation loss is quantified using REPTile measurements at low altitudes, while the energization mechanisms, namely interactions with whistler-mode chorus and Pc5 ULF waves, are investigated using Van Allen Probes' MagEIS and Electric Fields and Waves Suite (EFW), THEMIS' EFI and SCM instrument suites, and GOES magnetometers. The quantity and quality of measurements during this event provide a rare opportunity to address outstanding science questions; such as, whether the energetic electrons originate from inward injections associated with substorms or are accelerated via local heating, as well as what the energy dependence of the enhancement is during a period of such low geomagnetic activity.

Radial Diffusion study of the 1 June 2013 CME event using MHD simulations.

NASA Astrophysics Data System (ADS)

Patel, M.; Hudson, M.; Wiltberger, M. J.; Li, Z.; Boyd, A. J.

2016-12-01

The June 1, 2013 storm was a CME-shock driven geomagnetic storm (Dst = -119 nT) that caused a dropout affecting all radiation belt electron energies measured by the Energetic Particle, Composition and Thermal Plasma Suite (ECT) instrument on Van Allen Probes at higher L-shells following dynamic pressure enhancement in the solar wind. Lower energies (up to about 700 keV) were enhanced by the storm while MeV electrons were depleted throughout the belt. We focus on depletion through radial diffusion caused by the enhanced ULF wave activity due to the CME-shock. This study utilities the Lyon-Fedder-Mobarry (LFM) model, a 3D global magnetospheric simulation code based on the ideal MHD equations, coupled with the Magnetosphere Ionosphere Coupler (MIX) and Rice Convection Model (RCM). The MHD electric and magnetic fields with equations described by Fei et al. [JGR, 2006] are used to calculate radial diffusion coefficients (DLL). These DLL values are input into a radial diffusion code to recreate the dropouts observed by the Van Allen Probes. The importance of understanding the complex role that ULF waves play in radial transport and the effects of CME-driven storms on the relativistic energy electrons in the radiation belts can be accomplished using MHD simulations to obtain diffusion coefficients, initial phase space density and the outer boundary condition from the ECT instrument suite and a radial diffusion model to reproduce observed fluxes which compare favorably with Van Allen Probes ECT measurements.

Adsorption of benzene on low index surfaces of platinum in the presence of van der Waals interactions

NASA Astrophysics Data System (ADS)

K, Ayishabi P.; Chatanathodi, Raghu

2017-10-01

We have studied the adsorption of benzene on three low index surfaces of platinum using plane-wave Density Functional Theory (DFT) calculations, taking into consideration van der Waals (vdW) interaction. Experimentally, it is known that benzene adsorbs at the bridge site on the (111) surface, but in case of (110) and (100), this is not known yet. Our calculations show that benzene preferably adsorbs on bridge position on Pt(111) surface, whereas on Pt(110) and Pt(100) surfaces, the hollow position is energetically more favoured. The structural and electronic modifications of molecule and the surfaces are also examined. In all cases, adsorption-induced distortions of adsorbate-substrate complex are found to be modest in character, but relatively maximum in case of the (110) facet. The molecule is bound most strongly to the (110) surface. Importantly, we find that adsorption at bridge and atop positions are energetically feasible on the (110) surface, with the canting of benzene ring at a small angle from the metal plane. We study changes in electronic structure and the net charge transfer upon adsorption of benzene on all three low index planes. Inclusion of vdW interactions is important for obtaining realistic adsorption strengths for benzene on various Pt facets.

On the temperature derivative of the surface tension at a critical end point

NASA Astrophysics Data System (ADS)

Robert, M.; Tavan, P.

1983-03-01

It is shown that, according to the van der Waals theory of fluid interfaces, the surface tension of the interface between a This result holds for any number of phases and independently varying densities and is not restricted to classical values of the critical exponents.

The Economics of van der Waals Force Engineering

NASA Astrophysics Data System (ADS)

Pinto, Fabrizio

2008-01-01

As micro-electro-mechanical system (MEMS) fabrication continues on an ever-decreasing scale, new technological challenges must be successfully negotiated if Moore's Law is to be an even approximately valid model of the future of device miniaturization. Among the most significant obstacles is the existence of strong surface forces related to quantum mechanical van der Waals interatomic interactions, which rapidly diverge as the distance between any two neutral boundaries decreases. The van der Waals force is a contributing factor in several device failures and limitations, including, for instance, stiction and oscillator non-linearities. In the last decade, however, it has been conclusively shown that van der Waals forces are not just a MEMS limitation but can be engineered in both magnitude and sign so as to enable classes of proprietary inventions which either deliver novel capabilities or improve upon existing ones. The evolution of van der Waals force research from an almost exclusively theoretical field in quantum-electro-dynamics to an enabling nanotechnology discipline represents a useful example of the ongoing paradigm shift from government-centered to private-capital funded R&D in cutting-edge physics leading to potentially profitable products. In this paper, we discuss the reasons van der Waals force engineering may lead to the creation of thriving markets both in the short and medium terms by highlighting technical challenges that can be competitively addressed by this novel approach. We also discuss some notable obstacles to the cultural transformation of the academic research community required for the emergence of a functional van der Waals force engineering industry worldwide.

Fermionology in the Kondo-Heisenberg model: the case of CeCoIn5

NASA Astrophysics Data System (ADS)

Zhong, Yin; Zhang, Lan; Lu, Han-Tao; Luo, Hong-Gang

2015-09-01

The Fermi surface of heavy electron systems plays a fundamental role in understanding their variety of puzzling phenomena, for example, quantum criticality, strange metal behavior, unconventional superconductivity and even enigmatic phases with yet unknown order parameters. The spectroscopy measurement of the typical heavy fermion superconductor CeCoIn5 has demonstrated multi-Fermi surface structure, which has not been studied in detail theoretically in a model system like the Kondo-Heisenberg model. In this work, we take a step toward such a theoretical model by revisiting the Kondo-Heisenberg model. It is found that the usual self-consistent calculation cannot reproduce the fermionology of the experimental observation of the system due to the sign binding between the hopping of the conduction electrons and the mean-field valence-bond order. To overcome such inconsistency, the mean-field valence-bond order is considered as a free/fitting parameter to correlate them with real-life experiments as performed in recent experiments [M.P. Allan, F. Massee, D.K. Morr, J. Van Dyke, A.W. Rost, A.P. Mackenzie, C. Petrovic, J.C. Davis, Nat. Phys. 9, 468 (2013); J. Van Dyke, F. Massee, M.P. Allan, J.C. Davis, C. Petrovic, D.K. Morr, Proc. Natl. Acad. Sci. 111, 11663 (2014)], which also explicitly reflects the intrinsic dispersion of local electrons observed in experimental measurements. Given the fermionology, the calculated effective mass enhancement, entropy, superfluid density and Knight shift are all in qualitative agreement with the experimental results of CeCoIn5, which confirms our assumption. Our result supports a d_{x^2 - y^2 }-wave pairing structure in the heavy fermion material CeCoIn5.

Electronic structure and the van Hove singularity scenario in high-T(sub c)H(g)Ba2CuO(4+delta) superconductors

NASA Technical Reports Server (NTRS)

Agrawal, Bal K.; Agrawal, Savitri

1995-01-01

The electronic structure and the hole concentrations in the high Tc superconductor HgBa2CuO(4+delta) (delta = O, 1) has been investigated by employing a first principles full potential self-consistent LMTO method with the local density functional theory. The scalar relativistic effects have been considered. The hole concentrations of the Cu-d and O-p(x,y) orbitals are seen to be larger for the HgBaCuO5 system than those of the HgBaCuO4 solid. However, the van Hove singularity (vHs) induced Cu-d and O-p peak which is seen to lie comparatively away and above the Fermi level in the delta = 1 system shifts towards the Fermi level in the delta = 0 system. Thus, the superconducting behavior appears to originate from the occurrence of the vHs peak at the Fermi level. The Fermi surface nesting area in the delta = 0 compound is seen to be larger than in the delta = 1 compound. The calculation reveals that the increase in pressure on the crystal enhances the hole concentrations but without showing any optimum value, On the other hand, the vHs peak approaches to-wards the Fermi level with pressure and crosses the Fermi surface near V/Vo approximately equals 0.625 (V and Vo are the crystal volumes at high and normal pressures, respectively). Our calculated value of the bulk modulus equal to 0.626 Mbar predicts the occurrence of this crossover at about 24 GPa which is in complete agreement with the experimental value. At this pressure the compound has maximum nesting area and self-doped behavior.

Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

PubMed

Andersen, J; Heimdal, J; Mahler, D W; Nelander, B; Larsen, R Wugt

2014-03-07

Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

A unique Austin Chalk reservoir, Van field, Van Zandt County, Texas

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

Lowe, J.T.

1990-09-01

Significant shallow oil production from the Austin Chalk was established in the Van field, Van Zandt County, in East Texas in the late 1980s. The Van field structure is a complexly faulted domal anticline created by salt intrusion. The Woodbine sands, which underlie the Austin Chalk, have been and continue to be the predominant reservoir rocks in the field. Evidence indicates that faults provided vertical conduits for migration of Woodbine oil into the Austin Chalk where it was trapped along the structural crest. The most prolific Austin Chalk production is on the upthrown side of the main field fault, asmore » is the Woodbine. The Austin Chalk is a soft, white to light gray limestone composed mostly of coccoliths with some pelecypods. Unlike the Austin Chalk in the Giddings and Pearsall fields, the chalk at Van was not as deeply buried and therefore did not become brittle and susceptible to tensional or cryptic fracturing. The shallow burial in the Van field was also important in that it allowed the chalk to retain primary microporosity. The production comes entirely from this primary porosity. In addition to the structural position and underlying oil source from the Woodbine, the depositional environment and associated lithofacies are also keys to the reservoir quality in the Van field as demonstrated by cores from the upthrown and downthrown (less productive) sides of the main field fault. It appears that at the time of Austin Chalk deposition, the main field fault was active and caused the upthrown side to be a structural high and a more agreeable environment for benthonic organisms such as pelecypods and worms. The resulting bioturbation enhanced the reservoir's permeability enough to allow migration and entrapment of the oil. Future success in exploration for analogous Austin Chalk reservoirs will require the combination of a favorable environment of deposition, a nearby Woodbine oil source, and a faulted trap that will provide the conduit for migration.« less

Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

PubMed

Rosenholm, Jarl B

2018-03-01

The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered (aggregated) phases is shown to exist when liquid vapor is confined in capillaries (condensation-liquefaction-evaporation and flux). This pheno-menon can be experimentally illustrated with suspended nano-sized particles (flocculation-coagulation-peptisation of colloidal sols) being confined in sample holders of varying size. The self-assembled aggregates represent critical self-similar equilibrium structures corres-ponding to rate determining complexes in kinetics. Overall, a self-consistent thermodynamic framework is established for the characterization of two- and three-dimensional phase separations in one-, two- and three-component systems. Copyright © 2018 Elsevier B.V. All rights reserved.

Efficiency of Launching Highly Confined Polaritons by Infrared Light Incident on a Hyperbolic Material.

PubMed

Dai, Siyuan; Ma, Qiong; Yang, Yafang; Rosenfeld, Jeremy; Goldflam, Michael D; McLeod, Alex; Sun, Zhiyuan; Andersen, Trond I; Fei, Zhe; Liu, Mengkun; Shao, Yinming; Watanabe, Kenji; Taniguchi, Takashi; Thiemens, Mark; Keilmann, Fritz; Jarillo-Herrero, Pablo; Fogler, Michael M; Basov, D N

2017-09-13

We investigated phonon-polaritons in hexagonal boron nitride-a naturally hyperbolic van der Waals material-by means of the scattering-type scanning near-field optical microscopy. Real-space nanoimages we have obtained detail how the polaritons are launched when the light incident on a thin hexagonal boron nitride slab is scattered by various intrinsic and extrinsic inhomogeneities, including sample edges, metallic nanodisks deposited on its top surface, random defects, and surface impurities. The scanned tip of the near-field microscope is itself a polariton launcher whose efficiency proves to be superior to all the other types of polariton launchers we studied. Our work may inform future development of polaritonic nanodevices as well as fundamental studies of collective modes in van der Waals materials.

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

PubMed

Hu, Hongyi; Wang, Feng

2015-06-07

In this paper, the surface tension and critical properties for the TIP4P/2005 and BLYPSP-4F models are reported. A clear dependence of surface tension on the van der Waals cutoff radius (rvdw) is shown when van der Waals interactions are modeled with a simple cutoff scheme. A linear extrapolation formula is proposed that can be used to determine the infinite rvdw surface tension through a few simulations with finite rvdw. A procedure for determining liquid and vapor densities is proposed that does not require fitting to a profile function. Although the critical temperature of water is also found to depend on the choice of rvdw, the dependence is weaker. We argue that a rvdw of 1.75 nm is a good compromise for water simulations when long-range van der Waals correction is not applied. Since the majority of computational programs do not support rigorous treatment of long-range dispersion, the establishment of a minimal acceptable rvdw is important for the simulation of a variety of inhomogeneous systems, such as water bubbles, and water in confined environments. The BLYPSP-4F model predicts room temperature surface tension marginally better than TIP4P/2005 but overestimates the critical temperature. This is expected since only liquid configurations were fit during the development of the BLYPSP-4F potential. The potential is expected to underestimate the stability of vapor and thus overestimate the region of stability for the liquid.

Thermal electron attachment to van der Waals molecules containing O/sub 2/

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

Huo, W.M.; Fessenden, R.W.; Bauschlicher C.W. Jr.

1984-12-15

Calculations on O/sub 2/xN/sub 2/ and O/sup -//sub 2/xN/sub 2/ have been carried out to explain the large enhancement in the attachment rate of thermal electrons found in van der Waals molecules containing O/sub 2/. Two geometries, T-shape and linear, are used. SCF wave functions are used to represent both the neutral molecule and the ion. The incoming electron is approximated by a plane wave. The width is determined using a shielded polarization potential. The effect of additional vibrational structures of the van der Waals molecule on the attachment process is investigated by studying the O/sub 2/--N/sub 2/ stretching modemore » using Lennard-Jones potentials. Symmetry breaking, which allows the molecule to attach a p wave electron, is shown to play a primary role. The lowering of resonance energy, due to a deeper Lennard-Jones potential of O/sup -//sub 2/xN/sub 2/ in comparison with O/sub 2/xN/sub 2/, furthers the enhancement. The calculated attachment rate is comparable to that determined by Shimamori and Fessenden, but differs from the recent values obtained by Toriumi and Hatano, who used a different set of reactions to interpret their data.« less

Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2 interface

NASA Astrophysics Data System (ADS)

Boström, M.; Dou, M.; Thiyam, P.; Parsons, D. F.; Malyi, O. I.; Persson, C.

2015-02-01

We consider theoretically the retarded van der Waals interaction of a small gas bubble in water with a porous SiO2 surface. We predict a possible transition from repulsion to attraction as the surface is made more porous. It highlights that bubbles will interact differently with surface regions with different porosity (i.e., with different optical properties).

Electromagnetic Saturation of Angstrom-Sized Quantum Barriers at Terahertz Frequencies

NASA Astrophysics Data System (ADS)

Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Jiyeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

2015-09-01

Metal-graphene-metal hybrid structures allow angstrom-scale van der Waals gaps, across which electron tunneling occurs. We squeeze terahertz electromagnetic waves through these λ /10 000 000 gaps, accompanied by giant field enhancements. Unprecedented transmission reduction of 97% is achieved with the transient voltage across the gap saturating at 5 V. Electron tunneling facilitated by the transient electric field strongly modifies the gap index, starting a self-limiting process related to the barrier height. Our work enables greater interplay between classical optics and quantum tunneling, and provides optical indices to the van der Waals gaps.

Electromagnetic Saturation of Angstrom-Sized Quantum Barriers at Terahertz Frequencies.

PubMed

Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Jiyeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

2015-09-18

Metal-graphene-metal hybrid structures allow angstrom-scale van der Waals gaps, across which electron tunneling occurs. We squeeze terahertz electromagnetic waves through these λ/10 000 000 gaps, accompanied by giant field enhancements. Unprecedented transmission reduction of 97% is achieved with the transient voltage across the gap saturating at 5 V. Electron tunneling facilitated by the transient electric field strongly modifies the gap index, starting a self-limiting process related to the barrier height. Our work enables greater interplay between classical optics and quantum tunneling, and provides optical indices to the van der Waals gaps.

Fermi-surface topology of the heavy-fermion system Ce2PtIn8

NASA Astrophysics Data System (ADS)

Klotz, J.; Götze, K.; Green, E. L.; Demuer, A.; Shishido, H.; Ishida, T.; Harima, H.; Wosnitza, J.; Sheikin, I.

2018-04-01

Ce2PtIn8 is a recently discovered heavy-fermion system structurally related to the well-studied superconductor CeCoIn5. Here we report on low-temperature de Haas-van Alphen-effect measurements in high magnetic fields in Ce2PtIn8 and Pr2PtIn8 . In addition, we performed band-structure calculations for localized and itinerant Ce-4 f electrons in Ce2PtIn8 . Comparison with the experimental data of Ce2PtIn8 and of the 4 f -localized Pr2PtIn8 suggests the itinerant character of the Ce-4 f electrons. This conclusion is further supported by the observation of effective masses in Ce2PtIn8 , which are strongly enhanced with up to 26 bare electron masses.

Surface modification of SU8 photoresist for shrinkage improvement in a monolithic MEMS microstructure

NASA Astrophysics Data System (ADS)

Chung, C. K.; Hong, Y. Z.

2007-02-01

The effect of O2 plasma treatment on the surface property of exposed and unexposed SU8 photoresist has been investigated for the fabrication of a monolithic MEMS microstructure. It can solve the non-uniformity problem of second resist coating on the SU8 with high intrinsic shrinkage after exposure and post-exposure baking (PEB) in the fabrication of the stacked polymer-metal or polymer-polymer structure, which was used in the application of microfluid, bio and chemistry. The thickness difference of untreated SU8 before PEB between the exposed and unexposed SU8 was about 0.3% while that after PEB increased to about 6%. It could result in large non-uniformity of about 18 µm thickness difference for the following second resist coating on the hydrophobic surface without plasma treatment. The surface property of SU8 in terms of the contact angle and surface energy can be adjusted by O2 plasma treatment for enhancing the coating uniformity of the following resist. The measured contact angles of the exposed and unexposed SU8 decrease with O2 plasma time, corresponding to the increased surface energy determined by the Lifshitz-van der Waals/Lewis acid-base approach. It displayed that the similar hydrophilic surface property can minimize the thickness difference of second resist coating on the first shrunken SU8. A monolithic nozzle plate with a physical resolution of 600 dpi in a single column was demonstrated for an inkjet application based on the improved uniformity.

On the Effect of Geomagnetic Storms on Relativistic Electrons in the Outer Radiation Belt: Van Allen Probes Observations

NASA Astrophysics Data System (ADS)

Moya, Pablo S.; Pinto, Víctor A.; Sibeck, David G.; Kanekal, Shrikanth G.; Baker, Daniel N.

2017-11-01

Using Van Allen Probes Energetic Particle, Composition, and Thermal Plasma-Relativistic Electron-Proton Telescope (ECT-REPT) observations, we performed a statistical study on the effect of geomagnetic storms on relativistic electrons fluxes in the outer radiation belt for 78 storms between September 2012 and June 2016. We found that the probability of enhancement, depletion, and no change in flux values depends strongly on L and energy. Enhancement events are more common for ˜2 MeV electrons at L ˜ 5, and the number of enhancement events decreases with increasing energy at any given L shell. However, considering the percentage of occurrence of each kind of event, enhancements are more probable at higher energies, and the probability of enhancement tends to increases with increasing L shell. Depletion are more probable for 4-5 MeV electrons at the heart of the outer radiation belt, and no-change events are more frequent at L < 3.5 for E ˜ 3 MeV particles. Moreover, for L > 4.5 the probability of enhancement, depletion, or no-change response presents little variation for all energies. Because these probabilities remain relatively constant as a function of radial distance in the outer radiation belt, measurements obtained at geosynchronous orbit may be used as a proxy to monitor E≥1.8 MeV electrons in the outer belt.

Investigation of the influence of liquid water films on O3 and PAN deposition on plant leaf surfaces treated with organic / inorganic compounds

NASA Astrophysics Data System (ADS)

Sun, Shang; Moravek, Alexander; von der Heyden, Lisa; Held, Andreas; Kesselmeier, Jürgen; Sörgel, Matthias

2016-04-01

Liquid water films on environmental surfaces play an important role in various fields of interest (Burkhardt and Eiden, 1994). For example, the deposition of water soluble trace gases could be increased by surface moisture. Chameides and Stelson (1992) found out that the dissolution of trace gases in airborne particulate matter increases with rising water/solid ratio of the particles. Further, Flechard et al. (1999) concluded that deliquescent salt particles represent a potential sink for trace gases, depending on their chemical property. The formation of surface water films and its influence on the gas deposition was proposed by many previous studies (Fuentes and Gillespie, 1992, Burkhardt and Eiden, 1994, van Hove et al., 1989, Burkhardt et al., 1999, Flechard et al., 1999). In this study we investigate the influence of leaf surface water films on the deposition of O3 and PAN under controlled laboratory conditions. A twin cuvette system described in Sun et al. (2015) was used to control the environmental parameters such as light, temperature, trace gas mixing ratio and humidity. Furthermore, the leaf surface was treated with various organic and inorganic solutions to investigate the influence of deposited compounds on the electrical surface conductance of the leaves and the surface deposition of O3 and PAN at various relative humidities. The result shows that RHcrit, where the electrical surface conductance (G) increases exponentially, was 40 % during the light period and 50 % during the dark period. Furthermore, we observed that the formation of the leaf surface liquid film was depended on the deposited compounds on the leaf cuticles. For the O3 deposition on plants (Quercus ilex) a clear enhancement at rising environmental air humidity under light and dark condition was found. The increase during light conditions can be related partly to increasing stomatal conductance with higher RH. From the non-stomatal deposition measured in dark experiments, we could calculate the non-stomatal contribution for all experiments. In the case of PAN, the non-stomatal contribution (~20 %) was constant. For the ambient air exposed leaves the O3 surface deposition has a lower contribution to the total O3 deposition below 40 % RH. Above 40 % RH the contributions rises up to 40 % at 80 % RH. The enhancement was influenced by the deposited compounds and was largest for solutions containing halogen compounds (Cl-, Br-). Reference Burkhardt, J. and Eiden, R., Atmospheric Environment, 28(12), 2001-2011, 1994. Burkhardt, J., Kaiser, H., Goldbach, H., and Kappen, L., Plant Cell and Environment, 22, 189-196, 1999. Chameides, W. L. and Stelson, A. W., Journal of Geophysical Research-Atmospheres, 97(D18), 20565-20580, 1992. Flechard, C. R., Fowler, D., Sutton, M. A. and Cape, J. N., Quarterly Journal of the Royal Meteorology Society, 125, 2611-2641, 1999. Fuentes, J. D. and Gillespie, T. J., Atmospheric Environment, 26(6), 1165-1173, 1992. Sun, S., Moravek, A., von der Heyden, L., Held, A., Sörgel, M. and Kesselmeier, J., Atmospheric Measurement Techniques Discuss, 8, 12051-12104, doi:10.5194/amtd-8-12051-2015, 2015 Van Hove, L.W. A., Adema, E. H., Vredenberg,W. J., and Pieteres, G. A., Atmos. Environ., 23, 1479-1486, 1989.

Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory.

PubMed

Krasnoshchekov, Sergey V; Vogt, Natalja; Stepanov, Nikolay F

2015-06-25

The numerical-analytic implementation of the operator version of the canonical Van Vleck second-order vibrational perturbation theory (CVPT2) is employed for a purely ab initio prediction and interpretation of the infrared (IR) and Raman anharmonic spectra of a medium-size molecule of the diketo tautomer of uracil (2,4(1H,3H)-pyrimidinedione), which has high biological importance as one of the four RNA nucleobases. A nonempirical, semidiagonal quartic potential energy surface (PES) expressed in normal coordinates was evaluated at the MP2/cc-pVTZ level of theory. The quality of the PES was improved by replacing the harmonic frequencies with the "best" estimated CCSD(T)-based values taken from the literature. The theoretical method is enhanced by an accurate treatment of multiple Fermi and Darling-Dennison resonances with evaluation of the corresponding resonance constants W and K (CVPT2+WK method). A prediction of the anharmonic frequencies as well as IR and Raman intensities was used for a detailed interpretation of the experimental spectra of uracil. Very good agreement between predicted and observed vibrational frequencies has been achieved (RMSD ∼4.5 cm(-1)). The model employed gave a theoretically robust treatment of the multiple resonances in the 1680-1790 cm(-1) region. Our new analysis gives the most reliable reassignments of IR and Raman spectra of uracil available to date.

Experimental Evaluation of Camouflage Effectiveness in the Thermal Infrared (Experimentele Evaluatie van de Effectiviteit van Camouflage in het Thermische Infrarood)

DTIC Science & Technology

1993-03-01

shape distortion. For recognitio , , however, camouflage rnr’f.ure" have to adjiist the tLugek signoawuie in more detail to the background clutter...ous trees, 4m height at ±100m range 4 ag.. _!tural field (seasonal plant growing) 5 ba~e soil (ploughed rough surface) 1) concrete -, face 7 Water...surlace (small pond, Im depth) 8 Up- and down hill slopes (bare seil and grass covered). North and South facing At regular intervals, the physical

Surface-Wave Data Acquisition and Dissemination by VHF Packet Radio and Computer Networking

DTIC Science & Technology

1988-04-01

winter. , 4.3 Installation and Checkout The van was installed at the site by using a 3/4 ton pickup with a hydraulic tail gate; the van was simply lowered...13 ESCAPE OFF STREAMSW $7C FLOW ON STREAMCA OFF FRACK 4 STREAMCA OFF FULLDUP OFF STREAMDB OFF HEADERLN OFF TRFLOW OFFHID OFF TRIES 0 LCOK OFF TRACE...OFF RESPTIME 12 v DWAIT 1 SCREENLN 80 DIGIPEAT OFF SENDPAC SOD ECHO OFF START $11 ESCAPE OFF STOP $13 FLOW OFF STREAMSW $7C FRACK 4 STREAMCA OFF

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

Franke, J.-H.; Kosov, D. S.

We study the adsorption and ring-opening of lactide on the naturally chiral metal surface Pt(321){sup S}. Lactide is a precursor for polylactic acid ring-opening polymerization, and Pt is a well known catalyst surface. We study, here, the energetics of the ring-opening of lactide on a surface that has a high density of kink atoms. These sites are expected to be present on a realistic Pt surface and show enhanced catalytic activity. The use of a naturally chiral surface also enables us to study potential chiral selectivity effects of the reaction at the same time. Using density functional theory with amore » functional that includes the van der Waals forces in a first-principles manner, we find modest adsorption energies of around 1.4 eV for the pristine molecule and different ring-opened states. The energy barrier to be overcome in the ring-opening reaction is found to be very small at 0.32 eV and 0.30 eV for LL- and its chiral partner DD-lactide, respectively. These energies are much smaller than the activation energy for a dehydrogenation reaction of 0.78 eV. Our results thus indicate that (a) ring-opening reactions of lactide on Pt(321) can be expected already at very low temperatures, and Pt might be a very effective catalyst for this reaction; (b) the ring-opening reaction rate shows noticeable enantioselectivity.« less

Atomically thin p-n junctions with van der Waals heterointerfaces.

PubMed

Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

2014-09-01

Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

Colossal Terahertz Magnetoresistance at Room Temperature in Epitaxial La0.7Sr0.3MnO3 Nanocomposites and Single-Phase Thin Films.

PubMed

Lloyd-Hughes, J; Mosley, C D W; Jones, S P P; Lees, M R; Chen, A; Jia, Q X; Choi, E-M; MacManus-Driscoll, J L

2017-04-12

Colossal magnetoresistance (CMR) is demonstrated at terahertz (THz) frequencies by using terahertz time-domain magnetospectroscopy to examine vertically aligned nanocomposites (VANs) and planar thin films of La 0.7 Sr 0.3 MnO 3 . At the Curie temperature (room temperature), the THz conductivity of the VAN was dramatically enhanced by over 2 orders of magnitude under the application of a magnetic field with a non-Drude THz conductivity that increased with frequency. The direct current (dc) CMR of the VAN is controlled by extrinsic magnetotransport mechanisms such as spin-polarized tunneling between nanograins. In contrast, we find that THz CMR is dominated by intrinsic, intragrain transport: the mean free path was smaller than the nanocolumn size, and the planar thin-film exhibited similar THz CMR to the VAN. Surprisingly, the observed colossal THz magnetoresistance suggests that the magnetoresistance can be large for alternating current motion on nanometer length scales, even when the magnetoresistance is negligible on the macroscopic length scales probed by dc transport. This suggests that colossal magnetoresistance at THz frequencies may find use in nanoelectronics and in THz optical components controlled by magnetic fields. The VAN can be scaled in thickness while retaining a high structural quality and offers a larger THz CMR at room temperature than the planar film.

Colossal terahertz magnetoresistance at room temperature in epitaxial La 0.7Sr 0.3MnO 3 nanocomposites and single-phase thin films

DOE PAGES

Lloyd-Hughes, James; Mosley, C. D. W.; Jones, S. P. P.; ...

2017-03-13

Colossal magnetoresistance (CMR) is demonstrated at terahertz (THz) frequencies by using terahertz time-domain magnetospectroscopy to examine vertically aligned nanocomposites (VANs) and planar thin films of La 0.7Sr 0.3MnO 3. At the Curie temperature (room temperature), the THz conductivity of the VAN was dramatically enhanced by over 2 orders of magnitude under the application of a magnetic field with a non-Drude THz conductivity that increased with frequency. The direct current (dc) CMR of the VAN is controlled by extrinsic magnetotransport mechanisms such as spin-polarized tunneling between nanograins. In contrast, we find that THz CMR is dominated by intrinsic, intragrain transport: themore » mean free path was smaller than the nanocolumn size, and the planar thin-film exhibited similar THz CMR to the VAN. Surprisingly, the observed colossal THz magnetoresistance suggests that the magnetoresistance can be large for alternating current motion on nanometer length scales, even when the magnetoresistance is negligible on the macroscopic length scales probed by dc transport. This suggests that colossal magnetoresistance at THz frequencies may find use in nanoelectronics and in THz optical components controlled by magnetic fields. As a result, the VAN can be scaled in thickness while retaining a high structural quality and offers a larger THz CMR at room temperature than the planar film.« less

Non-additivity of molecule-surface van der Waals potentials from force measurements.

PubMed

Wagner, Christian; Fournier, Norman; Ruiz, Victor G; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F Stefan

2014-11-26

Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction.

Parallel tempering Monte Carlo simulations of lysozyme orientation on charged surfaces

NASA Astrophysics Data System (ADS)

Xie, Yun; Zhou, Jian; Jiang, Shaoyi

2010-02-01

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

On-surface synthesis: a promising strategy toward the encapsulation of air unstable ultra-thin 2D materials.

PubMed

Li, Qiang; Zhao, Yinghe; Guo, Jiyuan; Zhou, Qionghua; Chen, Qian; Wang, Jinlan

2018-02-22

2D black phosphorus (BP) and transition metal chalcogenides (TMCs) have beneficial electronic, optical, and physical properties at the few-layer limit. However, irreversible degradation of exfoliated or chemical vapor deposition-grown ultrathin BP and TMCs like GaSe via oxidation under ambient conditions limits their applications. Herein, the on-surface growth of an oxidation-resistant 2D thin film of a metal coordination polymer is demonstrated by multiscale simulations. We show that the preparation of such heterostructures can be conducted in solution, in which pristine BP and GaSe present better stability than in an air environment. Our calculations reveal that the interaction between the polymer layer and 2D materials is dominated by van der Waals forces; thus, the electronic properties of pristine BP and GaSe are well preserved. Meanwhile, the isolation from oxygen and water can be achieved by monolayer polymers, due to the nature of their close-packed layers. Our facile strategy for enhancing the environmental stability of ultrathin materials is expected to accelerate efforts to implement 2D materials in electronic and optoelectronic applications.

Theory of Liquid Film Growth and Wetting Instabilities on Graphene

NASA Astrophysics Data System (ADS)

Sengupta, Sanghita; Nichols, Nathan S.; Del Maestro, Adrian; Kotov, Valeri N.

2018-06-01

We investigate wetting phenomena near graphene within the Dzyaloshinskii-Lifshitz-Pitaevskii theory for light gases of hydrogen, helium, and nitrogen in three different geometries where graphene is either affixed to an insulating substrate, submerged or suspended. We find that the presence of graphene has a significant effect in all configurations. When placed on a substrate, the polarizability of graphene can increase the strength of the total van der Waals force by a factor of 2 near the surface, enhancing the propensity towards wetting. In a suspended geometry unique to two-dimensional materials, where graphene is able to wet on only one side, liquid film growth becomes arrested at a critical thickness, which may trigger surface instabilities and pattern formation analogous to spinodal dewetting. The existence of a mesoscopic critical film with a tunable thickness provides a platform for the study of a continuous wetting transition, as well as the engineering of custom liquid coatings. These phenomena are robust to some mechanical deformations and are also universally present in doped graphene and other two-dimensional materials, such as monolayer dichalcogenides.

Magnetohydrodynamic modeling of three Van Allen Probes storms in 2012 and 2013

NASA Astrophysics Data System (ADS)

Paral, J.; Hudson, M. K.; Kress, B. T.; Wiltberger, M. J.; Wygant, J. R.; Singer, H. J.

2015-08-01

Coronal mass ejection (CME)-shock compression of the dayside magnetopause has been observed to cause both prompt enhancement of radiation belt electron flux due to inward radial transport of electrons conserving their first adiabatic invariant and prompt losses which at times entirely eliminate the outer zone. Recent numerical studies suggest that enhanced ultra-low frequency (ULF) wave activity is necessary to explain electron losses deeper inside the magnetosphere than magnetopause incursion following CME-shock arrival. A combination of radial transport and magnetopause shadowing can account for losses observed at radial distances into L = 4.5, well within the computed magnetopause location. We compare ULF wave power from the Electric Field and Waves (EFW) electric field instrument on the Van Allen Probes for the 8 October 2013 storm with ULF wave power simulated using the Lyon-Fedder-Mobarry (LFM) global magnetohydrodynamic (MHD) magnetospheric simulation code coupled to the Rice Convection Model (RCM). Two other storms with strong magnetopause compression, 8-9 October 2012 and 17-18 March 2013, are also examined. We show that the global MHD model captures the azimuthal magnetosonic impulse propagation speed and amplitude observed by the Van Allen Probes which is responsible for prompt acceleration at MeV energies reported for the 8 October 2013 storm. The simulation also captures the ULF wave power in the azimuthal component of the electric field, responsible for acceleration and radial transport of electrons, at frequencies comparable to the electron drift period. This electric field impulse has been shown to explain observations in related studies (Foster et al., 2015) of electron acceleration and drift phase bunching by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instrument on the Van Allen Probes.

Goethite colloid enhanced Pu transport through a single saturated fracture in granite.

PubMed

Lin, Jianfeng; Dang, Haijun; Xie, Jinchuan; Li, Mei; Zhou, Guoqing; Zhang, Jihong; Zhang, Haitao; Yi, Xiaowei

2014-08-01

α-FeOOH, a stable iron oxide in nature, can strongly absorb the low-solubility plutonium (Pu) in aquifers. However, whether Pu transports though a single saturated fracture can be enhanced in the presence of α-FeOOH colloids remains unknown. Experimental studies were carried out to evaluate Pu mobilization at different water flow velocity, as affected by goethite colloids with various concentrations. Goethite nanorods were used to prepare (α-FeOOH)-associated Pu suspensions with α-FeOOH concentration of (0-150) mgL(-1). The work experimentally evidenced that α-FeOOH colloid does enhance transport of Pu through fractured granites. The fraction of mobile (239)Pu (RPu, m=41.5%) associated with the α-FeOOH of an extremely low colloid concentration (0.2mgL(-1)) is much larger than that in absence of α-FeOOH (RPu, m=6.98%). However, plutonium mobility began to decrease when α-FeOOH concentration was increased to 1.0mgL(-1). On the other hand, the fraction of mobile Pu increased gradually with the water flow velocity. Based on the experimental data, the mechanisms underlying the (α-FeOOH)-associated plutonium transport are comprehensively discussed in view of its dynamic deposition onto the granite surfaces, which is decided mainly by the relative interaction between the colloid particle and the immobile surface. This interaction is a balance of electrostatic force (may be repulsive or attractive), the van der Walls force, and the shear stress of flow. Copyright © 2014 Elsevier B.V. All rights reserved.

Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

NASA Astrophysics Data System (ADS)

Aminpour, Maral; Le, Duy; Rahman, Talat S.

2012-02-01

Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

Direction-specific van der Waals attraction between rutile TiO2 nanocrystals.

PubMed

Zhang, Xin; He, Yang; Sushko, Maria L; Liu, Jia; Luo, Langli; De Yoreo, James J; Mao, Scott X; Wang, Chongmin; Rosso, Kevin M

2017-04-28

Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. We report measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation, the attraction is weak and shows no dependence on azimuthal alignment or surface hydration. At separations of approximately one hydration layer, the attraction is strongly dependent on azimuthal alignment and systematically decreases as intervening water density increases. Measured forces closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials. Copyright © 2017, American Association for the Advancement of Science.

Direction-specific van der Waals attraction between rutile TiO 2 nanocrystals

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

Zhang, Xin; He, Yang; Sushko, Maria L.

Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. Here we report direct measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation the attraction is weak and shows no dependence on azimuthal alignment nor surface hydration. At separations of approximately one hydration layer the attraction is strongly dependent on azimuthal alignment, and systematically decreases as intervening water density increases. Measured forces aremore » in close agreement with predictions from Lifshitz theory, and show that dispersion forces are capable of generating a torque between particles interacting in solution and between grains in materials.« less

Electrocardiographic features of patients with earthquake related posttraumatic stress disorder

PubMed Central

İlhan, Erkan; Kaplan, Abdullah; Güvenç, Tolga Sinan; Biteker, Murat; Karabulut, Evindar; Işıklı, Serhan

2013-01-01

AIM: To analyze electrocardiographic features of patients diagnosed with posttraumatic stress disorder (PTSD) after the Van-Erciş earthquake, with a shock measuring 7.2 on the Richter scale that took place in Turkey in October 2011. METHODS: Surface electrocardiograms of 12 patients with PTSD admitted to Van Erciş State Hospital (Van, Turkey) from February 2012 to May 2012 were examined. Psychiatric interviews of the sex and age matched control subjects, who had experienced the earthquake, confirmed the absence of any known diagnosable psychiatric conditions in the control group. RESULTS: A wide range of electrocardiogram (ECG) parameters, such as P-wave dispersion, QT dispersion, QT interval, Tpeak to Tend interval, intrinsicoid deflection durations and other traditional parameters were similar in both groups. There was no one with an abnormal P wave axis, short or long PR interval, long or short QT interval, negative T wave in lateral leads, abnormal T wave axis, abnormal left or right intrinsicoid deflection duration, low voltage, left bundle branch block, right bundle branch block, left posterior hemiblock, left or right axis deviation, left ventricular hypertrophy, right or left atrial enlargement and pathological q(Q) wave in either group. CONCLUSION: The study showed no direct effect of earthquake related PTSD on surface ECG in young patients. So, we propose that PTSD has no direct effect on surface ECG but may cause electrocardiographic changes indirectly by triggering atherosclerosis and/or contributing to the ongoing atherosclerotic process. PMID:23538549

Adsorption and ring-opening of lactide on the chiral metal surface Pt(321)S studied by density functional theory

NASA Astrophysics Data System (ADS)

Franke, J.-H.; Kosov, D. S.

2015-01-01

We study the adsorption and ring-opening of lactide on the naturally chiral metal surface Pt(321)S. Lactide is a precursor for polylactic acid ring-opening polymerization, and Pt is a well known catalyst surface. We study, here, the energetics of the ring-opening of lactide on a surface that has a high density of kink atoms. These sites are expected to be present on a realistic Pt surface and show enhanced catalytic activity. The use of a naturally chiral surface also enables us to study potential chiral selectivity effects of the reaction at the same time. Using density functional theory with a functional that includes the van der Waals forces in a first-principles manner, we find modest adsorption energies of around 1.4 eV for the pristine molecule and different ring-opened states. The energy barrier to be overcome in the ring-opening reaction is found to be very small at 0.32 eV and 0.30 eV for LL- and its chiral partner DD-lactide, respectively. These energies are much smaller than the activation energy for a dehydrogenation reaction of 0.78 eV. Our results thus indicate that (a) ring-opening reactions of lactide on Pt(321) can be expected already at very low temperatures, and Pt might be a very effective catalyst for this reaction; (b) the ring-opening reaction rate shows noticeable enantioselectivity.

Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

The 2011 Mw 7.1 Van (Eastern Turkey) earthquake

USGS Publications Warehouse

Elliot, John R.; Copley, Alex C.; Holley, R.; Scharer, Katherine M.; Parsons, Barry

2013-01-01

We use interferometric synthetic aperture radar (InSAR), body wave seismology, satellite imagery, and field observations to constrain the fault parameters of the Mw 7.1 2011 Van (Eastern Turkey) reverse-slip earthquake, in the Turkish-Iranian plateau. Distributed slip models from elastic dislocation modeling of the InSAR surface displacements from ENVISAT and COSMO-SkyMed interferograms indicate up to 9 m of reverse and oblique slip on a pair of en echelon NW 40 °–54 ° dipping fault planes which have surface extensions projecting to just 10 km north of the city of Van. The slip remained buried and is relatively deep, with a centroid depth of 14 km, and the rupture reaching only within 8–9 km of the surface, consistent with the lack of significant ground rupture. The up-dip extension of this modeled WSW striking fault plane coincides with field observations of weak ground deformation seen on the western of the two fault segments and has a dip consistent with that seen at the surface in fault gouge exposed in Quaternary sediments. No significant coseismic slip is found in the upper 8 km of the crust above the main slip patches, except for a small region on the eastern segment potentially resulting from the Mw 5.9 aftershock on the same day. We perform extensive resolution tests on the data to confirm the robustness of the observed slip deficit in the shallow crust. We resolve a steep gradient in displacement at the point where the planes of the two fault segments ends are inferred to abut at depth, possibly exerting some structural control on rupture extent.

Small Fermi surfaces of PtSn4 and Pt3In7

NASA Astrophysics Data System (ADS)

Yara, T.; Kakihana, M.; Nishimura, K.; Hedo, M.; Nakama, T.; Ōnuki, Y.; Harima, H.

2018-05-01

An extremely large magnetoresistance of PtSn4 has been recently observed and discussed from a viewpoint of de Haas-van Alphen (dHvA) oscillations and theoretical small Fermi surfaces. We have studied precisely the Fermi surfaces by measuring angular dependences of dHvA frequencies and have also carried out the full potential LAPW band calculation. Furthermore, small Fermi surfaces have been detected in another Pt-based compound of Pt3In7 with the cubic structure.

Outflow off the Beaten Path: Low Energy (< keV) O+ Outflow Directly Into the Inner Magnetosphere as Observed by the Van Allen Probes and the Implications for Mid- and Low-Latitude Magnetosphere-Ionosphere Coupling

NASA Astrophysics Data System (ADS)

Gkioulidou, M.; Mitchell, D. G.; Ukhorskiy, S.; Ohtani, S.; Takahashi, K.

2017-12-01

The low-energy (eV to hundreds of eV) ion population in the inner magnetosphere, the warm plasma cloak, and in particular its heavy ion component, the O+ torus, is crucial to magnetospheric dynamics. Yet, although the effects of high latitude and cusp ionospheric O+ outflow and its subsequent transport and acceleration within the magnetotail and plasma sheet have been extensively studied, the source of low-energy O+ within the inner magnetosphere (already observed by the DE1 spacecraft in the 80s) remains a compelling open question. The HOPE instrument aboard each of the Van Allen Probes, moving in highly elliptical, equatorial orbits with apogee of 5.8 RE, has repeatedly detected low-energy O+ field-aligned enhancements. We present a comprehensive study of one such event, where low energy O+ field-aligned intensity enhancements were observed, both at small and large pitch angles, during a geomagnetic storm. The energy spectrogram exhibited a dispersive signature and a banded structure, features that our simple particle tracing simulation demonstrated are due to O+ ions outflowing from both hemispheres of the night-side ionosphere directly into the magnetosphere within L = 4, and subsequently bouncing from one hemisphere to the other. These outflows are associated with field-aligned Poynting flux enhancements and field-aligned electron beams, as observed at the Van Allen Probes location, revealing energy transport from the magnetosphere to ionosphere as well as simultaneous field-aligned electron heating. We also incorporate ionospheric measurements, such as field-aligned currents, as those are inferred by AMPERE data. The combination of unprecedented simultaneous magnetospheric and ionospheric observations allow us to investigate the processes that lead to an O+ outflow event from the low-latitude, night-side ionosphere directly into the inner magnetosphere. The ubiquity of such events in the Van Allen Probes data might reveal one of the sources for the O+ torus.

Implications of Adhesion Studies for Dust Mitigation on Thermal Control Surfaces

NASA Technical Reports Server (NTRS)

Gaier, James R.; Berkebile, Stephen P.

2012-01-01

Experiments measuring the adhesion forces under ultrahigh vacuum conditions (10 (exp -10) torr) between a synthetic volcanic glass and commonly used space exploration materials have recently been described. The glass has a chemistry and surface structure typical of the lunar regolith. It was found that Van der Waals forces between the glass and common spacecraft materials was negligible. Charge transfer between the materials was induced by mechanically striking the spacecraft material pin against the glass plate. No measurable adhesion occurred when striking the highly conducting materials, however, on striking insulating dielectric materials the adhesion increased dramatically. This indicates that electrostatic forces dominate over Van der Waals forces under these conditions. The presence of small amounts of surface contaminants was found to lower adhesive forces by at least two orders of magnitude, and perhaps more. Both particle and space exploration material surfaces will be cleaned by the interaction with the solar wind and other energetic processes and stay clean because of the extremely high vacuum (10 (exp -12) torr) so the atomically clean adhesion values are probably the relevant ones for the lunar surface environment. These results are used to interpret the results of dust mitigation technology experiments utilizing textured surfaces, work function matching surfaces and brushing. They have also been used to reinterpret the results of the Apollo 14 Thermal Degradation Samples experiment.

An example of the importance of labels and fieldbooks in scientific collections: A freshwater sponge misunderstood for a marine new genus and species.

PubMed

Pinheiro, Ulisses; Nicacio, Gilberto; Muricy, Guilherme

2015-06-23

The demosponge genus Crelloxea Hechtel, 1983 was created to allocate a single species, Crelloxea spinosa Hechtel, 1983, described based on specimens collected by Jacques Laborel in northeastern Brazil in 1964 and deposited at the Porifera Collection of the Yale Peabody Museum. The genus Crelloxea was originally defined as "Crellidae with dermal and interstitial acanthoxeas and acanthostrongyles, with skeletal oxea and without microscleres or echinators" (Hechtel, 1983). Crelloxea was allocated in the marine sponge family Crellidae (Order Poecilosclerida), which is characterized by a tangential crust of spined ectosomal spicules (oxeas, anisoxeas or styles), a choanosomal plumose skeleton of smooth tornotes, sometimes a basal skeleton of acanthostyles erect on the substrate, microscleres usually arcuate chelae or absent, and surface with areolated pore fields (van Soest, 2002). Nowadays, Crelloxea is considered a junior synonym of Crella (Grayella) Carter, 1869 (van Soest, 2002; van Soest et al., 2015).

Porous silicon film formation from silicon-nanoparticle inks: The possibility of effects of van der Waals interactions on uniform film formation

NASA Astrophysics Data System (ADS)

Tanaka, Kazuki; Nagoya, Wataru; Moriki, Kazuya; Sato, Seiichi

2018-02-01

Porous Si films were formed on electrically insulative, semiconductive, and conductive substrates by depositing aqueous and nonaqueous Si nanoparticle inks. In this study, we focused on whether the Si ink deposition resulted in the formation of uniform porous Si films on various substrates. As a result of the experiments, we found that the inks showing better substrate wettabilities did not necessarily result in more uniform film formation on the substrates. This implies that the ink-solvent wettability and the nanoparticle-substrate interactions play important roles in the uniform film formation. As one of the interactions, we discussed the influence of van der Waals interactions by calculating the Hamaker constants. The calculation results indicated that the uniform film formation was hampered when the nanoparticle surface had a repulsive van der Waals interaction with the substrate.

Van Gogh from Space

NASA Image and Video Library

2017-12-08

Van Gogh from Space - July 13th, 2005 Description: In the style of Van Gogh's painting "Starry Night," massive congregations of greenish phytoplankton swirl in the dark water around Gotland, a Swedish island in the Baltic Sea. Phytoplankton are microscopic marine plants that form the first link in nearly all ocean food chains. Population explosions, or blooms, of phytoplankton, like the one shown here, occur when deep currents bring nutrients up to sunlit surface waters, fueling the growth and reproduction of these tiny plants. Credit: USGS/NASA/Landsat 7 To learn more about the Landsat satellite go to: landsat.gsfc.nasa.gov/ NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Join us on Facebook

Dependence of Van-Vleck paramagnetism on the size of nanocrystals in superstoichiometric TiO{sub y}

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

Valeeva, A. A., E-mail: valeeva@ihim.uran.ru; Nazarova, S. Z.; Rempel, A. A.

2016-04-15

In situ measurements of the magnetic susceptibility of titanium monoxide nanocrystals with superstoichiometric composition TiO{sub y} (y > 1) in the 300–1200 K temperature range showed that this value depends not only on the structural state of a sample, but also on the size of crystals. Analysis of data obtained for both ordered and disordered TiO{sub y} showed that the Van-Vleck paramagnetism is inversely proportional to the nanocrystal size because of breakage of the symmetry of local environment of the near-surface atoms of titanium and oxygen. The Van-Vleck paramagnetism contribution due to atomic-vacancy disorder in superstoichiometric titanium monoxide nanocrystals, asmore » well as in the stoichiometric composition, is proportional to a deviation of the degree of long-range order from its maximum value.« less

Terahertz vibration-rotation-tunneling (VRT) spectroscopy of the d6-water trimer: Complete characterization of the 2.94 THz torsional band ( kn = ±2 1 ← 0 0)

NASA Astrophysics Data System (ADS)

Han, Jia-xiang; Takahashi, Lynelle K.; Lin, Wei; Lee, Eddy; Keutsch, Frank N.; Saykally, Richard J.

2006-06-01

We report the measurement and analysis of the complete perpendicular kn = ±2 1 ← 0 0 (D 2O) 3 torsional band (origin 2940.9376(3) GHz), the upper state of which is the highest-energy (98.09912 cm -1) torsional state yet observed. All known torsional transitions were included in a new global analysis of the six observed torsional bands, using the effective Hamiltonians derived by van der Avoird et al. [M. R. Viant, M. G. Brown, J. D. Cruzan, R. J. Saykally, M. Geleijns, A. van der Avoird, J. Chem. Phys. 110 (1999) 4369; A. van der Avoird, E. H. T. Olthof, P. E. S. Wormer, J. Chem. Phys. 105 (1996) 8034]. The experimental results will facilitate the descriptions of three-body interactions in water intermolecular potential energy surfaces (IPSs).

Drastic lake level changes of Lake Van (eastern Turkey) during the past ca. 600 ka: climatic, volcanic and tectonic control

NASA Astrophysics Data System (ADS)

Cukur, D.; Krastel, S.; Schmincke, H.; Sumita, M.; Tomonaga, Y.; Damci, E.

2013-12-01

Lake Van is the largest soda lake in the world with a present surface of 3,574 km2 and a maximum water depth of 450 m. Sedimentary deposits in the lake preserve one of the most complete record of continental climate in the Middle East since the Middle Pleistocene. We studied these deposits to characterize the evolution of the lake level and its possible relationships with changes in climate, volcanic, and regional tectonics since the formation of the lake ca. 600 ka ago. Changes in lake level were determined based on high-resolution seismic reflection profiles showing erosional surfaces, changes in stratal geometries such as downward shifts in coastal onlap, and recognition of distinctive stratigraphic features such as prograding delta clinoforms. Our results show that Lake Van has undergone drastic changes in surface elevation by as much as 600 meters over the past ca. 600 ka. Five major lowstands occurred at ca. ~600 ka, ca. 365-340 ka, ca 290-230 ka; ca. 150-130 ka; and ca. 30-14 ka. During a first period (A) (ca. 600-ca 230 ka) lake levels changed drastically by hundreds of m but at longer time intervals between low and high stands. Changes occurred more frequently but mostly by a few tens of m during the past ca. 230 ka years where we can distinguish a first period (B1) of stepwise transgressions between ca. 230 and 150 ka followed by a short regression between ca. 150 and 130 ka. Lake level rose stepwise again during period B2 lasting until ca 30 ka. During the past 30 ka a regression and a final transgression each lasted ca. 15 ka years. The major lowstand periods in Lake Van occurred during glacial periods, arguing for a climatic control of these lake-level fluctuations (i.e., significantly reduced precipitation leading to lake level low stands). Although climate forcing may have been the dominant cause for the drastic lake level changes of Lake Van, volcanic and tectonic forcing factors are also invoked. For example, the number of distinct tephra layers, some several meters thick, has drastically increased in the upper ca 100 m (the past ca. 230 ka). The highest density of excellent reflectors occurs in this interval. Tectonic activity evidenced by extensional and/or compressional faults across the basin margins may have also affected the lake level fluctuations in Lake Van. This series of reconstructions using seismic stratigraphy from this study enlighten the understanding of tectonically-active lacustrine basins and provide a model for similar basins elsewhere.

Epitaxial graphene-encapsulated surface reconstruction of Ge(110)

NASA Astrophysics Data System (ADS)

Campbell, Gavin P.; Kiraly, Brian; Jacobberger, Robert M.; Mannix, Andrew J.; Arnold, Michael S.; Hersam, Mark C.; Guisinger, Nathan P.; Bedzyk, Michael J.

2018-04-01

Understanding and engineering the properties of crystalline surfaces has been critical in achieving functional electronics at the nanoscale. Employing scanning tunneling microscopy, surface x-ray diffraction, and high-resolution x-ray reflectivity experiments, we present a thorough study of epitaxial graphene (EG)/Ge(110) and report a Ge(110) "6 × 2" reconstruction stabilized by the presence of epitaxial graphene unseen in group-IV semiconductor surfaces. X-ray studies reveal that graphene resides atop the surface reconstruction with a 0.34 nm van der Waals (vdW) gap and provides protection from ambient degradation.

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

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

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

DOE PAGES

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; ...

2016-10-12

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Triggered generation of single guided photons from a single atom in a nanofiber cavity

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

Le Kien, Fam; Hakuta, K.

2011-04-15

We study the deterministic generation of single guided-mode photons from an atom in the vicinity of a nanofiber with two fiber-Bragg-grating (FBG) mirrors. The technique is based on a cavity-enhanced Raman scattering process involving an adiabatic passage. We take into account the scattering of the pump field from the fiber, the multilevel structure of the atom, and the surface-induced van der Waals potential in describing the photon generation process. We find that, due to the confinement of the cavity field in the transverse plane of the fiber and in the space between the FBG mirrors, the probability of the generationmore » of a single guided-mode photon can be close to unity even when the finesse of the nanofiber cavity is moderate. We show the possibilities of saturation and power broadening in the behavior of the number of photons emitted into the nanofiber.« less

Self-assemblies of luminescent rare earth compounds in capsules and multilayers.

PubMed

Zhang, Renjie; Shang, Juanjuan; Xin, Jing; Xie, Beibei; Li, Ya; Möhwald, Helmuth

2014-05-01

This review addresses luminescent rare earth compounds assembled in microcapsules as well as in planar films fabricated by the layer-by-layer (LbL) technique, the Langmuir-Blodgett (LB) method and in self-assembled monolayers. Chemical precipitation, electrostatic, van der Waals interactions and covalent bonds are involved in the assembly of these compounds. Self-organized ring patterns of rare earth complexes in Langmuir monolayers and on planar surfaces with stripe patterns, as well as fluorescence enhancement due to donor-acceptor pairs, microcavities, enrichment of rare earth compounds, and shell protection against water are described. Recent information on the tuning of luminescence intensity and multicolors by the excitation wavelength and the ratio of rare earth ions, respectively, are also reviewed. Potential applications of luminescent rare earth complex assemblies serving as biological probes, temperature and gas sensors are pointed out. Copyright © 2014 Elsevier B.V. All rights reserved.

Rapid enhancement of low energy (<100 eV) ion flux in response to interplanetary shocks based on two Van Allen Probes case studies: Implications for source regions and heating mechanisms

DOE PAGES

Yue, Chao; Li, Wen; Reeves, Geoffrey D.; ...

2016-07-01

Interactions between interplanetary (IP) shocks and the Earth's magnetosphere manifest many important space physics phenomena including low-energy ion flux enhancements and particle acceleration. In order to investigate the mechanisms driving shock-induced enhancement of low-energy ion flux, we have examined two IP shock events that occurred when the Van Allen Probes were located near the equator while ionospheric and ground observations were available around the spacecraft footprints. We have found that, associated with the shock arrival, electromagnetic fields intensified, and low-energy ion fluxes, including H +, He +, and O +, were enhanced dramatically in both the parallel and perpendicular directions.more » During the 2 October 2013 shock event, both parallel and perpendicular flux enhancements lasted more than 20 min with larger fluxes observed in the perpendicular direction. In contrast, for the 15 March 2013 shock event, the low-energy perpendicular ion fluxes increased only in the first 5 min during an impulse of electric field, while the parallel flux enhancement lasted more than 30 min. In addition, ionospheric outflows were observed after shock arrivals. From a simple particle motion calculation, we found that the rapid response of low-energy ions is due to drifts of plasmaspheric population by the enhanced electric field. Furthermore, the fast acceleration in the perpendicular direction cannot solely be explained by E × B drift but betatron acceleration also plays a role. Adiabatic acceleration may also explain the fast response of the enhanced parallel ion fluxes, while ion outflows may contribute to the enhanced parallel fluxes that last longer than the perpendicular fluxes.« less

Rapid enhancement of low energy (<100 eV) ion flux in response to interplanetary shocks based on two Van Allen Probes case studies: Implications for source regions and heating mechanisms

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

Yue, Chao; Li, Wen; Reeves, Geoffrey D.

Interactions between interplanetary (IP) shocks and the Earth's magnetosphere manifest many important space physics phenomena including low-energy ion flux enhancements and particle acceleration. In order to investigate the mechanisms driving shock-induced enhancement of low-energy ion flux, we have examined two IP shock events that occurred when the Van Allen Probes were located near the equator while ionospheric and ground observations were available around the spacecraft footprints. We have found that, associated with the shock arrival, electromagnetic fields intensified, and low-energy ion fluxes, including H +, He +, and O +, were enhanced dramatically in both the parallel and perpendicular directions.more » During the 2 October 2013 shock event, both parallel and perpendicular flux enhancements lasted more than 20 min with larger fluxes observed in the perpendicular direction. In contrast, for the 15 March 2013 shock event, the low-energy perpendicular ion fluxes increased only in the first 5 min during an impulse of electric field, while the parallel flux enhancement lasted more than 30 min. In addition, ionospheric outflows were observed after shock arrivals. From a simple particle motion calculation, we found that the rapid response of low-energy ions is due to drifts of plasmaspheric population by the enhanced electric field. Furthermore, the fast acceleration in the perpendicular direction cannot solely be explained by E × B drift but betatron acceleration also plays a role. Adiabatic acceleration may also explain the fast response of the enhanced parallel ion fluxes, while ion outflows may contribute to the enhanced parallel fluxes that last longer than the perpendicular fluxes.« less

Te Monolayer-Driven Spontaneous van der Waals Epitaxy of Two-dimensional Pnictogen Chalcogenide Film on Sapphire.

PubMed

Hwang, Jae-Yeol; Kim, Young-Min; Lee, Kyu Hyoung; Ohta, Hiromichi; Kim, Sung Wng

2017-10-11

Demands on high-quality layer structured two-dimensional (2D) thin films such as pnictogen chalcogenides and transition metal dichalcogenides are growing due to the findings of exotic physical properties and potentials for device applications. However, the difficulties in controlling epitaxial growth and the unclear understanding of van der Waals epitaxy (vdWE) for a 2D chalcogenide film on a three-dimensional (3D) substrate have been major obstacles for the further advances of 2D materials. Here, we exploit the spontaneous vdWE of a high-quality 2D chalcogenide (Bi 0.5 Sb 1.5 Te 3 ) film by the chalcogen-driven surface reconstruction of a conventional 3D sapphire substrate. It is verified that the in situ formation of a pseudomorphic Te atomic monolayer on the surface of sapphire, which results in a dangling bond-free surface, allows the spontaneous vdWE of 2D chalcogenide film. Since this route uses the natural surface reconstruction of sapphire with chalcogen under vacuum condition, it can be scalable and easily utilized for the developments of various 2D chalcogenide vdWE films through conventional thin-film fabrication technologies.

Friedel oscillation near a van Hove singularity in two-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Lu, Chi-Ken

2016-02-01

We consider Friedel oscillation in the two-dimensional Dirac materials when the Fermi level is near the van Hove singularity. Twisted graphene bilayer and the surface state of topological crystalline insulator are the representative materials which show low-energy saddle points that are feasible to probe by gating. We approximate the Fermi surface near saddle point with a hyperbola and calculate the static Lindhard response function. Employing a theorem of Lighthill, the induced charge density δ n due to an impurity is obtained and the algebraic decay of δ n is determined by the singularity of the static response function. Although a hyperbolic Fermi surface is rather different from a circular one, the static Lindhard response function in the present case shows a singularity similar with the response function associated with circular Fermi surface, which leads to the δ n\\propto {{R}-2} at large distance R. The dependences of charge density on the Fermi energy are different. Consequently, it is possible to observe in twisted graphene bilayer the evolution that δ n\\propto {{R}-3} near Dirac point changes to δ n\\propto {{R}-2} above the saddle point. Measurements using scanning tunnelling microscopy around the impurity sites could verify the prediction.

Identifying Few-Molecule Water Clusters with High Precision on Au(111) Surface.

PubMed

Dong, Anning; Yan, Lei; Sun, Lihuan; Yan, Shichao; Shan, Xinyan; Guo, Yang; Meng, Sheng; Lu, Xinghua

2018-06-01

Revealing the nature of a hydrogen-bond network in water structures is one of the imperative objectives of science. With the use of a low-temperature scanning tunneling microscope, water clusters on a Au(111) surface were directly imaged with molecular resolution by a functionalized tip. The internal structures of the water clusters as well as the geometry variations with the increase of size were identified. In contrast to a buckled water hexamer predicted by previous theoretical calculations, our results present deterministic evidence for a flat configuration of water hexamers on Au(111), corroborated by density functional theory calculations with properly implemented van der Waals corrections. The consistency between the experimental observations and improved theoretical calculations not only renders the internal structures of absorbed water clusters unambiguously, but also directly manifests the crucial role of van der Waals interactions in constructing water-solid interfaces.

Gas discharge plasma treatment of poly(ethylene glycol-co-1,3/1,4 cyclohexanedimethanol terephthalate) for enhanced paint adhesion

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

Salapare, Hernando S., E-mail: hssalapare@up.edu.ph; Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila City 1000; College of Science, Pamantasan ng Lungsod ng Maynila, Intramuros, Manila City 1002

Low-energy hydrogen-ions and tetrafluoromethane-ions produced from a gas discharge ion source were irradiated to poly(ethylene glycol-co-1,3/1,4 cyclohexanedimethanol terephthalate) (PETG) sheets for enhancing paint adhesion. The ion beams were characterized using a cast steel mass spectrometer, while the untreated and treated samples were characterized using Fourier transform infrared spectroscopy, scanning electron microscopy, contact angle measurements, and profilometry. The paint adhesion was determined by using the standard method for evaluating adhesion by knife [ASTM D6677-07, Standard Test Method for Evaluating Adhesion by Knife (ASTM International, West Conshohocken, PA, 2012)] and was correlated with the calculation of the work of adhesion derived frommore » the Young–Dupré equation. After plasma treatment, a significant decrease in the contact angle was observed in all samples, except for the CF{sub 4} ion-treated samples with the discharge current of 3 mA and an irradiation time of 30 min. At longer irradiation times, the treated samples showed lesser changes in the contact angle measurement. The increase in the average and root-mean-square surface roughness was observed on the samples after plasma treatment. The samples treated with either H{sub 2} or CF{sub 4} ions for 15 min showed a direct correlation between the discharge current and surface roughness. The samples treated for 30 min showed no significant correlation between the surface roughness and discharge current, which can be attributed to the possible melting of the samples since PETG has a low melting point. The observation made in this study on the relationship of wettability and surface roughness is consistent with the Wenzel wetting mode. Scanning electron micrographs showed surface etching on the hydrogen ion-treated samples while no significant surface changes were observed for the CF{sub 4} ion-treated samples. In general, paint adhesion was stronger for samples that exhibited enhanced wettability and high work of adhesion. The optimal work of adhesion to double the paint adhesion performance was at least 84.79 mN/m. The increase in the surface roughness after the treatment provided an increased friction between the paint and the PETG surface. The increase in the paint adhesion was also due to the covalent, hydrogen, and van der Waals bonding that are typically observed for highly wettable surfaces.« less

Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface

PubMed Central

2014-01-01

The presence of water in biofuels poses the question of how it affects the frictional performance of additives in fuels containing organic substances. To investigate the effect of water on the adsorption of molecules present in fuel and its additives we simulated within the framework of density functional theory the adsorption of ethanol, isooctane (2,2,4-trimethylpentane), and acetic acid on a bare and a water-covered Fe(100) surface. Van der Waals interactions are taken into account in our computations. In those molecules, where dispersion forces contribute significantly to the binding mechanism, the water layer has a stronger screening effect. Additionally, this effect can be enhanced by the presence of polar functional groups in the molecule. Thus, with the introduction of a water layer, the adsorption energy of isooctane and ethanol is reduced but it is increased in the case of the acetic acid. The adsorption configuration of ethanol is changed, while the one of acetic acid is moderately, and for isooctane only very slightly altered. Therefore, the effect of a water layer in the adsorption of organic molecules on an Fe(100) surface strongly depends on the type of bond and consequently, so do the tribological properties. PMID:25243045

Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation

NASA Astrophysics Data System (ADS)

Hu, Xue-Rong; Zheng, Ji-Ming; Ren, Zhao-Yu

2018-04-01

Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

DOE PAGES

Jariwala, Deep; Howell, Sarah L.; Chen, Kan-Sheng; ...

2015-12-18

The recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integration withmore » 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS2 can function as an acceptor in hybrid solar cells.« less

Theory of coherent van der Waals matter.

PubMed

Kulić, Igor M; Kulić, Miodrag L

2014-12-01

We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R(-6)), in contrast to the usually weak vdW three-body effects (∝R(-9)). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

Theory of coherent van der Waals matter

NASA Astrophysics Data System (ADS)

Kulić, Igor M.; Kulić, Miodrag L.

2014-12-01

We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R-6) , in contrast to the usually weak vdW three-body effects (∝R-9 ). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

DOE PAGES

Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng; ...

2015-12-10

Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

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

Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng

Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

Platts-Van Hollen Whistleblower Protection Enhancement Act of 2011

THOMAS, 112th Congress

Rep. Issa, Darrell E. [R-CA-49

2011-11-01

House - 10/01/2012 Committee on Intelligence (Permanent) discharged. (All Actions) Notes: For further action, see S.743, which became Public Law 112-199 on 11/27/2012. Tracker: This bill has the status IntroducedHere are the steps for Status of Legislation:

A Telescopic and Microscopic Examination of Acceleration in the June 2015 Geomagnetic Storm: Magnetospheric Multiscale and Van Allen Probes Study of Substorm Particle Injection

NASA Technical Reports Server (NTRS)

Baker, D. N.; Jaynes, A. N.; Turner, D. L.; Nakamura, R.; Schmid, D.; Mauk, B. H.; Cohen, I. J.; Fennell, J. F.; Blake, J. B.; Strangeway, R. J.;

Importance of the van Hove singularity in superconducting PdTe2

NASA Astrophysics Data System (ADS)

Kim, Kyoo; Kim, Sooran; Kim, J. S.; Kim, Heejung; Park, J.-H.; Min, B. I.

2018-04-01

We have investigated the electronic, phononic, and superconducting properties of the transition-metal dichalcogenide superconductor PdTe2, and explored the origin of different superconducting behaviors between PdTe2 and its isostructural PtTe2 that is nonsuperconducting. We have found that the saddle-point van Hove singularity (vHs) near the Fermi level, which interacts strongly with Te phonon modes, plays an important role in the BCS-type superconductivity of PdTe2. We show that, with electron doping, the vHs in PdTe2 shifts down toward the Fermi level to enhance Tc, as is consistent with the observed enhancement of Tc in Cu-doped PdTe2. We ascribe the absence of superconductivity in PtTe2 to the different dispersion behavior of the saddle-point vHs band from that of PdTe2. We also suggest that this difference in the vHs band behaviors is responsible for the different structural responses of PdTe2 and PtTe2 to external pressure.

Few-layer nanoplates of Bi 2 Se 3 and Bi 2 Te 3 with highly tunable chemical potential.

PubMed

Kong, Desheng; Dang, Wenhui; Cha, Judy J; Li, Hui; Meister, Stefan; Peng, Hailin; Liu, Zhongfan; Cui, Yi

2010-06-09

A topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk band gap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that group V-VI materials Bi(2)Se(3), Bi(2)Te(3), and Sb(2)Te(3) are TIs with a single Dirac cone on the surface. These materials have anisotropic, layered structures, in which five atomic layers are covalently bonded to form a quintuple layer, and quintuple layers interact weakly through van der Waals interaction to form the crystal. A few quintuple layers of these materials are predicted to exhibit interesting surface properties. Different from our previous nanoribbon study, here we report the synthesis and characterizations of ultrathin Bi(2)Te(3) and Bi(2)Se(3) nanoplates with thickness down to 3 nm (3 quintuple layers), via catalyst-free vapor-solid (VS) growth mechanism. Optical images reveal thickness-dependent color and contrast for nanoplates grown on oxidized silicon (300 nm SiO(2)/Si). As a new member of TI nanomaterials, ultrathin TI nanoplates have an extremely large surface-to-volume ratio and can be electrically gated more effectively than the bulk form, potentially enhancing surface state effects in transport measurements. Low-temperature transport measurements of a single nanoplate device, with a high-k dielectric top gate, show decrease in carrier concentration by several times and large tuning of chemical potential.

Physical Demands, Mental Performance and Food Components in Military Settings

DTIC Science & Technology

2005-08-01

2004). Recently, this task showed to be sensitive for the performance enhancing effects of modafinil and caffeine (Simons et al. 2004, in press). 4.2.2...Simons, Struyvenberg et al., 1997; Valk, Van Roon, Simons, Rikken, 2004). Recently, the MAT also showed performance enhancing effects of modafinil and... Choline , a part of the B-vitamins complex, can pass the blood-brain barrier. It has however not showed any effect on cognitive functioning yet

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

PubMed Central

2014-01-01

van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange–correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries, and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a nonisotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface. PMID:25126156

Split Fermi Surfaces of the Spin-Orbit-Coupled Metal Cd2Re2O7 Probed by de Haas-van Alphen Effect

NASA Astrophysics Data System (ADS)

Matsubayashi, Yasuhito; Sugii, Kaori; Hirose, Hishiro T.; Hirai, Daigorou; Sugiura, Shiori; Terashima, Taichi; Uji, Shinya; Hiroi, Zenji

2018-05-01

The superconducting pyrochlore oxide Cd2Re2O7 shows a structural transition with inversion symmetry breaking (ISB) at Ts1 = 200 K. A recent theory [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] suggests that the origin is an electronic instability that leads to a multipolar order in the spin-orbit-coupled metal. To observe the Fermi surface of the low-temperature phase of Cd2Re2O7, we perform de Haas-van Alphen effect measurements by means of magnetic torque. In reference to a calculated band structure, the spin-split Fermi surfaces with large cyclotron masses of 5-9m0 are revealed. The splitting is suggested to be due to an antisymmetric spin-orbit coupling induced by ISB, the strength of which is estimated to be approximately 67 K, which is rather smaller than those of typical non-centrosymmetric metals.

Assessment of narrow angles by gonioscopy, Van Herick method and anterior segment optical coherence tomography.

PubMed

Park, Seong Bae; Sung, Kyung Rim; Kang, Sung Yung; Jo, Jung Woo; Lee, Kyoung Sub; Kook, Michael S

2011-07-01

To evaluate anterior chamber (AC) angles using gonioscopy, Van Herick technique and anterior segment optical coherence tomography (AS-OCT). One hundred forty-eight consecutive subjects were enrolled. The agreement between any two of three diagnostic methods, gonioscopy, AS-OCT and Van Herick, was calculated in narrow-angle patients. The area under receiver-operating characteristic curves (AUC) for discriminating between narrow and open angles determined by gonioscopy was calculated in all participants for AS-OCT parameter angle opening distance (AOD), angle recess area, trabecular iris surface area and anterior chamber depth (ACD). As a subgroup analysis, capability of AS-OCT parameters for detecting angle closure defined by AS-OCT was assessed in narrow-angle patients. The agreement between the Van Herick method and gonioscopy in detecting angle closure was excellent in narrow angles (κ = 0.80, temporal; κ = 0.82, nasal). However, agreement between gonioscopy and AS-OCT and between the Van Herick method and AS-OCT was poor (κ = 0.11-0.16). Discrimination capability of AS-OCT parameters between open and narrow angles determined by gonioscopy was excellent for all AS-OCT parameters (AUC, temporal: AOD500 = 0.96, nasal: AOD500 = 0.99). The AUCs for detecting angle closure defined by AS-OCT image in narrow angle subjects was good for all AS-OCT parameters (AUC, 0.80-0.94) except for ACD (temporal: ACD = 0.70, nasal: ACD = 0.63). Assessment of narrow angles by gonioscopy and the Van Herick technique showed good agreement, but both measurements revealed poor agreement with AS-OCT. The angle closure detection capability of AS-OCT parameters was excellent; however, it was slightly lower in ACD.

Impact of trace metals on the water structure at the calcite surface

NASA Astrophysics Data System (ADS)

Wolthers, Mariette; Di Tommaso, Devis; De Leeuw, Nora

2014-05-01

Carbonate minerals play an important role in regulating the chemistry of aquatic environments, including the oceans, aquifers, hydrothermal systems, soils and sediments. Through mineral surface processes such as dissolution, precipitation and sorption, carbonate minerals affect the biogeochemical cycles of not only the constituent elements of carbonates, such as Ca, Mg, Fe and C, but also H, P and trace elements. Surface charging of the calcite mineral-water interface, and its reactivity towards foreign ions can be quantified using a surface structural model that includes, among others, the water structure at the interface (i.e. hydrogen bridging) [1,2] in accordance with the CD-MUSIC formalism [3]. Here we will show the impact of foreign metals such as Mg and Sr on the water structure around different surface sites present in etch pits and on growth terraces at the calcite (10-14) surface. We have performed Molecular Dynamics simulations of metal-doped calcite surfaces, using different interatomic water potentials. Results show that the local environment around the structurally distinct sites differs depending on metal presence, suggesting that metal substitutions in calcite affect its reactivity. The information obtained in this study will help in improving existing macroscopic surface model for the reactivity of calcite [2] and give more general insight in mineral surface reactivity in relation to crystal composition. [1] Wolthers, Charlet, & Van Cappellen (2008). Am. J. Sci., 308, 905-941. [2] Wolthers, Di Tommaso, Du, & de Leeuw (2012). Phys. Chem. Chem. Phys. 14, 15145-15157. [3] Hiemstra and Van Riemsdijk (1996) J. Colloid Interf. Sci. 179, 488-508.

Vancomycin-resistant enterococci with vanA gene in treated municipal wastewater and their association with human hospital strains.

PubMed

Oravcova, Veronika; Mihalcin, Matus; Zakova, Jana; Pospisilova, Lucie; Masarikova, Martina; Literak, Ivan

2017-12-31

Vancomycin-resistant enterococci (VRE) are pathogens of increasing medical importance. In Brno, Czech Republic, we collected 37 samples from the effluent of a wastewater treatment plant (WWTP), 21 surface swabs from hospital settings, and 59 fecal samples from hospitalized patients and staff. Moreover, we collected 284 gull cloacal swabs from the colony situated 35km downstream the WWTP. Samples were cultured selectively. Enterococci were identified using MALDI-TOF MS, phenotypically tested for susceptibility to antibiotics, and by PCR for occurrence of resistance and virulence genes. Pulsed-field gel electrophoresis (PFGE) and multi-locus sequence typing (MLST) were used to examine genotypic diversity. VRE carrying the vanA gene were found in 32 (86%, n=37) wastewater samples, from which we obtained 49 isolates: Enterococcus faecium (44) and Enterococcus gallinarum (2), Enterococcus casseliflavus (2), and Enterococcus raffinosus (1). From 33 (69%) of 48 inpatient stool samples, we obtained 39 vanA-carrying VRE, which belonged to E. faecium (33 isolates), Enterococcus faecalis (4), and Enterococcus raffinosus (2). Nearly one-third of the samples from hospital surfaces contained VRE with the vanA gene. VRE were not detected among gulls. Sixty-seven (84%, n=80) E. faecium isolates carried virulence genes hyl and/or esp. Virulence of E. faecalis was encoded by gelE, asa1, and cylA genes. A majority of the E. faecium isolates belonged to the clinically important sequence types ST17 (WWTP: 10 isolates; hospital: 4 isolates), ST18 (9;8), and ST78 (5;0). The remaining isolates belonged to ST555 (2;0), ST262 (1;6), ST273 (3;0), ST275 (1;0), ST549 (2;0), ST19 (0;1), ST323 (3;0), and ST884 (7;17). Clinically important enterococci carrying the vanA gene were almost continually detectable in the effluent of the WWTP, indicating insufficient removal of VRE during wastewater treatment and permanent shedding of these antibiotic resistant pathogens into the environment from this source. This represents a risk of their transmission to the environment. Copyright © 2017 Elsevier B.V. All rights reserved.

The role of the large scale convection electric field in erosion of the plasmasphere during moderate and strong storms

NASA Astrophysics Data System (ADS)

Thaller, S. A.; Wygant, J. R.; Cattell, C. A.; Breneman, A. W.; Bonnell, J. W.; Kletzing, C.; De Pascuale, S.; Kurth, W. S.; Hospodarsky, G. B.; Bounds, S. R.

2015-12-01

The Van Allen Probes offer the first opportunity to investigate the response of the plasmasphere to the enhancement and penetration of the large scale duskward convection electric field in different magnetic local time (MLT) sectors. Using electric field measurements and estimates of the cold plasma density from the Van Allen Probes' Electric Fields and Waves (EFW) instrument, we study erosion of the plasmasphere during moderate and strong geomagnetic storms. We present the electric field and density data both on an orbit by orbit basis and synoptically, showing the behavior of the convection electric field and plasmasphere over a period of months. The data indicate that the large scale duskward electric field penetrates deep (L shell < 3) into the inner magnetosphere on both the dusk and dawn sides, but that the plasmasphere response on the dusk and dawn sides differ. In particular, significant (~2 orders of magnitude) decreases in the cold plasma density occur on the dawn side within hours of the onset of enhanced duskward electric field. In contrast, on the dusk side, the plasmapause is located at higher L shell than it is on the dawn side. In some cases, in the post-noon sector, cold plasma density enhancements accompany duskward electric field enhancements for the first orbit after the electric field enchantment, consistent with a duskside, sunward flowing, drainage plume.

Understanding electric field-enhanced transport for the measurement of nanoparticles and their assembly on surfaces

NASA Astrophysics Data System (ADS)

Tsai, De-Hao

The goal of this dissertation is to understand the synthesis, characterization, and integration of nanoparticles and nanoparticle-based devices by electric field-enhanced transport of nanoparticles. Chapter I describes the factors used for determining particle trajectories and found that electric fields provide the directional electrostatic force to overcome other non-directional influences on particle trajectories. This idea is widely applied in the nanoparticle classification, characterization, and assembly onto substrate surfaces as investigated in the following chapters. Chapter 2 presents a new assembly method to position metal nanoparticles delivered from the gas phase onto surfaces using the electrostatic force generated by biased p-n junction patterned substrates. Aligned deposition patterns of metal nanoparticles were observed, and the patterning selectivity quantified. A simple model accounting for the generated electric field, and the electrostatic, van der Waals, and image forces was used to explain the observed results. Chapter 2.2 describes a data set for particle size resolved deposition, from which a Brownian dynamics model for the process can be evaluated. Brownian motion and fluid convection of nanoparticles, as well as the interactions between the charged nanoparticles and the patterned substrate, including electrostatic force, image force and van der Waals force, are accounted for in the simulation. Using both experiment and simulation the effects of the particle size, electric field intensity, and the convective flow on coverage selectivity have been investigated. Coverage selectivity is most sensitive to electric field, which is controlled by the applied reverse bias voltage across the p-n junction. A non-dimensional analysis of the competition between the electrostatic and diffusion force is found to provide a means to collapse a wide range of process operating conditions and an effective indicator or process performance. Directed assembly of size-selected nanoparticles has been applied in the study of nanoparticle enhanced fluorescence (NEF) bio-sensing devices. Chapter 3 presents results of a systematic examination of funct onalized gold nanoparticles by electrospray-differential mobility analysis (ES-DMA). Formation of selfassembled monolayers (SAMs) of alkylthiol molecules and singly stranded DNA (ssDNA) on the Au-NP surface was detected from a change in particle mobility, which could be modeled to extract the surface packing density. A gas-phase temperature-programmed desorption (TPD) kinetic study of SAMs on the Au-NP found the data to be consistent with a second order Arrhenius based rate law, yielding an Arrhenius-factor of 1x1011s -1 and an activation energy ˜105 kJ/mol. This study suggests that the ES-DMA can be added to the tool set of characterization methods being employed and developed to study the structure and properties of coated nanoparticles. Chapter 3.2 demonstrates this ES-DMA as a new method to investigate colloidal aggregation and the parameters that govern it. Nanoparticle suspensions were characterized by sampling a Au nanoparticle (Au-NP) colloidal solution via electrospray (ES), followed by differential ion-mobility analysis (DMA) to determine the mobility distribution, and thus the aggregate distribution. By sampling at various times, the degree of flocculation and the flocculation rate are determined and found to be inversely proportional to the ionic strength and proportional to the residence time. A stability ratio at different ionic strengths, the critical concentration, and surface potential or surface charge density of Au-NPs are obtained from these data. This method should be a generically useful tool to probe the early stages of colloidal aggregation. Study of ES-DMA is extended to include the characterizations of a variety of materials. Biologically interested materials such as viruses and antibodies could also be characterized. These results show ES-DMA provides a general way to characterize the colloidal materials as well as aerosolized particles.

Structural Dynamics Investigation of Human Family 1 & 2 Cystatin-Cathepsin L1 Interaction: A Comparison of Binding Modes.

PubMed

Nandy, Suman Kumar; Seal, Alpana

2016-01-01

Cystatin superfamily is a large group of evolutionarily related proteins involved in numerous physiological activities through their inhibitory activity towards cysteine proteases. Despite sharing the same cystatin fold, and inhibiting cysteine proteases through the same tripartite edge involving highly conserved N-terminal region, L1 and L2 loop; cystatins differ widely in their inhibitory affinity towards C1 family of cysteine proteases and molecular details of these interactions are still elusive. In this study, inhibitory interactions of human family 1 & 2 cystatins with cathepsin L1 are predicted and their stability and viability are verified through protein docking & comparative molecular dynamics. An overall stabilization effect is observed in all cystatins on complex formation. Complexes are mostly dominated by van der Waals interaction but the relative participation of the conserved regions varied extensively. While van der Waals contacts prevail in L1 and L2 loop, N-terminal segment chiefly acts as electrostatic interaction site. In fact the comparative dynamics study points towards the instrumental role of L1 loop in directing the total interaction profile of the complex either towards electrostatic or van der Waals contacts. The key amino acid residues surfaced via interaction energy, hydrogen bonding and solvent accessible surface area analysis for each cystatin-cathepsin L1 complex influence the mode of binding and thus control the diverse inhibitory affinity of cystatins towards cysteine proteases.

A model to estimate the size of nanoparticle agglomerates in gas-solid fluidized beds

NASA Astrophysics Data System (ADS)

de Martín, Lilian; van Ommen, J. Ruud

2013-11-01

The estimation of nanoparticle agglomerates' size in fluidized beds remains an open challenge, mainly due to the difficulty of characterizing the inter-agglomerate van der Waals force. The current approach is to describe micron-sized nanoparticle agglomerates as micron-sized particles with 0.1-0.2-μm asperities. This simplification does not capture the influence of the particle size on the van der Waals attraction between agglomerates. In this paper, we propose a new description where the agglomerates are micron-sized particles with nanoparticles on the surface, acting as asperities. As opposed to previous models, here the van der Waals force between agglomerates decreases with an increase in the particle size. We have also included an additional force due to the hydrogen bond formation between the surfaces of hydrophilic and dry nanoparticles. The average size of the fluidized agglomerates has been estimated equating the attractive force obtained from this method to the weight of the individual agglomerates. The results have been compared to 54 experimental values, most of them collected from the literature. Our model approximates without a systematic error the size of most of the nanopowders, both in conventional and centrifugal fluidized beds, outperforming current models. Although simple, the model is able to capture the influence of the nanoparticle size, particle density, and Hamaker coefficient on the inter-agglomerate forces.

Intelligent Adaptive Interface: A Design Tool for Enhancing Human-Machine System Performances

DTIC Science & Technology

2009-10-01

and customizable. Thus, an intelligent interface should tailor its parameters to certain prescribed specifications or convert itself and adjust to...Computer Interaction 3(2): 87-122. [51] Schereiber, G., Akkermans, H., Anjewierden, A., de Hoog , R., Shadbolt, N., Van de Velde, W., & Wielinga, W

Systemic Operational Design: Enhancing the Joint Operation Planning Process

DTIC Science & Technology

2007-05-20

Epistemological Bumpf of the Way Ahead for Operational Design? p. 42. 79 Stephen R. Covey, The 7 Habits of Highly Effective People . (New York: Fireside...John Wiley and Sons, Ltd. Covey, Stephen R. 1989. The 7 Habits of Highly Effective People . New York: Fireside Publishing. Creveld, Martin Van

"The City": The Rhetoric of Rhythm.

ERIC Educational Resources Information Center

Medhurst, Martin J.; Benson, Thomas W.

1981-01-01

Case study of Ralph Steiner and Willard Van Dyke's classic documentary, "The City," a work of cinematic art and a record of the problems confronting urban planners. Discusses how the film builds a rhythmic pattern through dramatic structure, image content and composition, editing, music, and narration to enhance its rhetorical appeal. (JMF)

Insulin adsorption on crystalline SiO2: Comparison between polar and nonpolar surfaces using accelerated molecular-dynamics simulations

NASA Astrophysics Data System (ADS)

Nejad, Marjan A.; Mücksch, Christian; Urbassek, Herbert M.

2017-02-01

Adsorption of insulin on polar and nonpolar surfaces of crystalline SiO2 (cristobalite and α -quartz) is studied using molecular dynamics simulation. Acceleration techniques are used in order to sample adsorption phase space efficiently and to identify realistic adsorption conformations. We find major differences between the polar and nonpolar surfaces. Electrostatic interactions govern the adsorption on polar surfaces and can be described by the alignment of the protein dipole with the surface dipole; hence spreading of the protein on the surface is irrelevant. On nonpolar surfaces, on the other hand, van-der-Waals interaction dominates, inducing surface spreading of the protein.

Modification of the Surface Properties of Polyimide Films using POSS Deposition and Oxygen Plasma Exposure

NASA Technical Reports Server (NTRS)

Wohl, Christopher J.; Belcher, Marcus A.; Ghose, Sayata; Connell, John W.

2008-01-01

Topographically rich surfaces were generated by spray-coating organic solutions of a polyhedral oligomeric silsesquioxane, octakis (dimethylsilyloxy) silsesquioxane (POSS), on Kapton HN films and exposing them to radio frequency generated oxygen plasma. Changes in both surface chemistry and topography were observed. High-resolution scanning electron microscopy indicated substantial modification of the POSS-coated polyimide surface topographies as a result of oxygen plasma exposure. Water contact angles varied from 104 deg for unexposed POSS-coated surfaces to approximately 5 deg, for samples exposed for 5 h. Modulation of the dispersive and polar contributions to the surface energy was determined using van Oss Good Chaudhury theory.

Adhesion enhancement of cribellate capture threads by epicuticular waxes of the insect prey sheds new light on spider web evolution

PubMed Central

Bott, Raya A.; Bräunig, Peter

2017-01-01

To survive, web-building spiders rely on their capture threads to restrain prey. Many species use special adhesives for this task, and again the majority of those species cover their threads with viscoelastic glue droplets. Cribellate spiders, by contrast, use a wool of nanofibres as adhesive. Previous studies hypothesized that prey is restrained by van der Waals' forces and entrapment in the nanofibres. A large discrepancy when comparing the adhesive force on artificial surfaces versus prey implied that the real mechanism was still elusive. We observed that insect prey's epicuticular waxes infiltrate the wool of nanofibres, probably induced by capillary forces. The fibre-reinforced composite thus formed led to an adhesion between prey and thread eight times stronger than that between thread and wax-free surfaces. Thus, cribellate spiders employ the originally protective coating of their insect prey as a fatal component of their adhesive and the insect promotes its own capture. We suggest an evolutionary arms race with prey changing the properties of their cuticular waxes to escape the cribellate capture threads that eventually favoured spider threads with viscous glue. PMID:28566485

Operations manual for portable profiler : installing and using the portable profiler.

DOT National Transportation Integrated Search

2010-06-01

This manual is divided into two sections. The first is using the UTA-Profiler Program : with the portable profiler for generating surface profilers. The second is installing the : portable profiler module on a typical van or truck. The calibration an...

R&D Plan for Army Applications of AI/Robotics.

DTIC Science & Technology

1982-05-01

Research, Development, and Acquisition (Army) OCE--Office, Chief of Engineers HTTG--High Technology Test Group DNA--Defense Nuclear Agency Contractors...comparison, include both trailer and van-mounted tools and * testing equipment that are generally of sufficient weight and bulk to be mounted and used on a...interactive diagnosis and corrective maintenance information for surface-to-surface missile launching systems beyond the capability of automet’. test equipment

van der Waals epitaxial ZnTe thin film on single-crystalline graphene

NASA Astrophysics Data System (ADS)

Sun, Xin; Chen, Zhizhong; Wang, Yiping; Lu, Zonghuan; Shi, Jian; Washington, Morris; Lu, Toh-Ming

2018-01-01

Graphene template has long been promoted as a promising host to support van der Waals flexible electronics. However, van der Waals epitaxial growth of conventional semiconductors in planar thin film form on transferred graphene sheets is challenging because the nucleation rate of film species on graphene is significantly low due to the passive surface of graphene. In this work, we demonstrate the epitaxy of zinc-blende ZnTe thin film on single-crystalline graphene supported by an amorphous glass substrate. Given the amorphous nature and no obvious remote epitaxy effect of the glass substrate, this study clearly proves the van der Waals epitaxy of a 3D semiconductor thin film on graphene. X-ray pole figure analysis reveals the existence of two ZnTe epitaxial orientational domains on graphene, a strong X-ray intensity observed from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [10] orientation domain, and a weaker intensity from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [11] orientation domain. Furthermore, this study systematically investigates the optoelectronic properties of this epitaxial ZnTe film on graphene using temperature-dependent Raman spectroscopy, steady-state and time-resolved photoluminescence spectroscopy, and fabrication and characterization of a ZnTe-graphene photodetector. The research suggests an effective approach towards graphene-templated flexible electronics.

Extended-Range Passive RFID and Sensor Tags

NASA Technical Reports Server (NTRS)

Fink, Patrick W.; Kennedy, Timothy F.; Lin, Gregory Y.; Barton, Richard

2012-01-01

Extended-range passive radio-frequency identification (RFID) tags and related sensor tags are undergoing development. A tag of this type incorporates a retroreflective antenna array, so that it reflects significantly more signal power back toward an interrogating radio transceiver than does a comparable passive RFID tag of prior design, which does not incorporate a retroreflective antenna array. Therefore, for a given amount of power radiated by the transmitter in the interrogating transceiver, a tag of this type can be interrogated at a distance greater than that of the comparable passive RFID or sensor tag of prior design. The retroreflective antenna array is, more specifically, a Van Atta array, named after its inventor and first published in a patent issued in 1959. In its simplest form, a Van Atta array comprises two antenna elements connected by a transmission line so that the signal received by each antenna element is reradiated by the other antenna element (see Figure 1). The phase relationships among the received and reradiated signals are such as to produce constructive interference of the reradiated signals; that is, to concentrate the reradiated signal power in a direction back toward the source. Hence, an RFID tag equipped with a Van Atta antenna array automatically tracks the interrogating transceiver. The effective gain of a Van Atta array is the same as that of a traditional phased antenna array having the same number of antenna elements. Additional pairs of antenna elements connected by equal-length transmission lines can be incorporated into a Van Atta array to increase its directionality. Like some RFID tags here-to-fore commercially available, an RFID or sensor tag of the present developmental type includes one-port surface-acoustic-wave (SAW) devices. In simplified terms, the mode of operation of a basic one-port SAW device as used heretofore in an RFID device is the following: An interrogating radio signal is converted, at an input end, from an electrical signal to an acoustic wave that propagates along a surface and encounters multiple reflectors suitably positioned along the surface. Upon returning to the input end, the reflected acoustic wave is re-converted to an electrical signal, which, in turn, is reradiated from an antenna. The distances between the reflectors in the SAW device and the corresponding times between reflections encode the identifying or sensory information onto the reradiated signal. The fundamental problem in the present development is how to combine a Van Atta antenna array (which is inherently a multiple-port device) and one or more one-port SAW device(s) into a single, compact, passive unit that can function as a retroreflective RFID tag. The solution is to use one or more hybrid, half-power 90 couplers. A basic unit of this type, shown in Figure 2, includes a half-power 90 hybrid coupler; two identical SAW devices (SAW1 and SAW2) connected to ports 3 and 4 of the coupler, respectively; and antenna elements connected to ports 1 and 2 of the coupler. Necessarily omitting details for the sake of brevity, it must suffice to report that the phase relationships among the coupler inputs and outputs are such as to couple the incident signal from the antenna elements to the SAW devices and couple the reflected signals from the SAW devices back to the antenna elements in the phase relationships required for a Van Atta array. Hence, the reradiated signal is automatically directed back toward the interrogating transceiver and contains identifying and/or sensory information encoded in time intervals between reflections.

Improving Estimates of Greenland Ice Sheet Surface Mass Balance with Satellite Observations

NASA Astrophysics Data System (ADS)

Briggs, K.

2016-12-01

Mass losses from the Greenland Ice Sheet have been accelerating over recent years (e.g. McMillan et al., 2016; Velicogna et al., 2014). This acceleration has predominantly been linked to increasing rates of negative surface mass balance, and in particular, increasing ice surface melt rates (e.g. McMillan et al., 2016; Velicogna et al., 2014). At the ice sheet scale, SMB is assessed using SMB model outputs, which in addition to enabling understanding of the origin of mass balance signals, are required as ancillary data in mass balance assessments from altimetry and the mass budget method. Due to the importance of SMB for mass balance over Greenland and the sensitivity of mass balance assessments to SMB model outputs, high accuracy of these models is crucial. A critical limiting factor in SMB modeling is however, a lack of in-situ data that is required for model constraint and evaluation. Such data is limited in time and space due to inherent logistical and financial constraints. Remote sensing datasets, being spatially extensive and relatively densely sampled in both space and time, do not suffer such constraints. Here, we show satellite observations of Greenland SMB. McMillan, M., Leeson, A., Shepherd, A., Briggs, K., Armitage, T. W.K., Hogg, A., Kuipers Munneke, P., van den Broeke, M., Noël, B., van de Berg, W., Ligtenberg, S., Horwath, M., Groh, A. , Muir, A. and Gilbert, L. 2016. A high resolution record of Greenland Mass Balance. Geophysical Research Letters. 43, doi:10.1002/2016GL069666 Velicogna, I., Sutterley, T. C. and van den Broeke, M. R. 2014. Regional acceleration in ice mass loss from Greenland and Antarctica using GRACE time-variable gravity data. Geophysical Research Letters. 41, 8130-8137, doi:10.1002/2014GL061052

A density functional theory computational study of adsorption of Di-Meta-Cyano Azobenzene molecules on Si (111) surfaces

NASA Astrophysics Data System (ADS)

Motevalli, Benyamin; Taherifar, Neda; Wu, Bisheng; Tang, Wenxin; Liu, Jefferson Zhe

2017-11-01

The adsorption of di-meta-cyano azobenzene (DMC) cis and trans isomers on non-passivated and passivated Si (111) (7 × 7) surfaces is studied using density functional theory (DFT) calculations. Our results reveal that on the non-passivated surface the 12 Si adatoms are accessible to form chemical bonds with DMC molecules. Interestingly, the trans isomer forms two chemical bonds near the corner hole atom in Si (111) (7 × 7) surface, which is not observed in the widely studied metallic surfaces. The DMC isomers show significant structural distortion in the chemisorption case. The strong chemical bonds (and high bonding energy) could be detrimental to conformation switching between these two isomers under external stimuli. The physisorption case is also examined. Monte Carlo (MC) simulations with empirical force fields were employed to search about 106 different adsorption positions and DMC molecule orientations to identify the stable adsorption sites (up to six). The DFT-PBE and DFT-D2 calculations were then carried out to obtain the relaxed atomistic structures and accurate adsorption energy. We find that it is imperative to take van der Waals (vdW) interaction into account in DFT calculations. Our results show that the adsorption sites generally are encompassed by either the Si adatoms or the passivated H atoms, which could enhance the long-range dispersion interaction between DMC molecules and Si surfaces. The molecular structures of both isomers remain unchanged compared with gas phase. The obtained adsorption energy results ΔEads are moderate (0.2-0.8 eV). At some adsorption sites on the passivated surface, both isomers have similar moderate ΔEads (0.4-0.6 eV), implying promises of molecular switching that should be examined in experiments.

Functional Surface of the golden mussel's foot: morphology, structures and the role of cilia on underwater adhesion.

PubMed

Andrade, Gabriela Rabelo; de Araújo, João Locke Ferreira; Nakamura Filho, Arnaldo; Guañabens, Anna Carolina Paganini; Carvalho, Marcela David de; Cardoso, Antônio Valadão

2015-09-01

In this study we characterized the surface morphology and ultrastructure of the foot of the golden mussel, Limnoperna fortunei (Dunker, 1857), relating its characteristics to the attaching mechanisms of this mollusk. The observation of the foot of this bivalve reveals the presence of micro-scaled cilia with a unique shape, which has a narrowing at its end. This characteristic was associated to the capacity for underwater adhesion to substrates through the employment of van der Waals forces, resembling the adhesion phenomenon of the gecko foot. The temporary attachment during locomotion by means of the foot to substrates was observed to be strong even on smooth surfaces, like glass, or hydrophobic waxy surfaces. Comparing TEM and light microscopy results it was possible to associate the mucous secretions and secreting cells found along the tissues to the production of the byssus inside the groove on the ventral portion of the foot. Not only our experiments, but also the state of the art allowed us to discard the involvement of secretions produced in the foot of the mussel to the temporary adhesion. Through SEM images it was possible to build a virtual three-dimensional model where total foot surface was measured for the estimated calculation of van der Waals forces. Also, some theoretical analysis and considerations have been made concerning the characteristics of the functional surface of L. fortunei foot. Copyright © 2015 Elsevier B.V. All rights reserved.

A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni).

PubMed

Yang, Tao; Fukuda, Ryoichi; Hosokawa, Saburo; Tanaka, Tsunehiro; Sakaki, Shigeyoshi; Ehara, Masahiro

2017-04-07

Single-atom catalysts have attracted much interest recently because of their excellent stability, high catalytic activity, and remarkable atom efficiency. Inspired by the recent experimental discovery of a highly efficient single-atom catalyst Pd 1 /γ-Al 2 O 3 , we conducted a comprehensive DFT study on geometries, stabilities and CO oxidation catalytic activities of M 1 /γ-Al 2 O 3 (M=Pd, Fe, Co, and Ni) by using slab-model. One of the most important results here is that Ni 1 /Al 2 O 3 catalyst exhibits higher activity in CO oxidation than Pd 1 /Al 2 O 3 . The CO oxidation occurs through the Mars van Krevelen mechanism, the rate-determining step of which is the generation of CO 2 from CO through abstraction of surface oxygen. The projected density of states (PDOS) of 2 p orbitals of the surface O, the structure of CO-adsorbed surface, charge polarization of CO and charge transfer from CO to surface are important factors for these catalysts. Although the binding energies of Fe and Co with Al 2 O 3 are very large, those of Pd and Ni are small, indicating that the neighboring O atom is not strongly bound to Pd and Ni, which leads to an enhancement of the reactivity of the O atom toward CO. The metal oxidation state is suggested to be one of the crucial factors for the observed catalytic activity.

Exciton–polaritons in van der Waals heterostructures embedded in tunable microcavities

PubMed Central

Dufferwiel, S.; Schwarz, S.; Withers, F.; Trichet, A. A. P.; Li, F.; Sich, M.; Del Pozo-Zamudio, O.; Clark, C.; Nalitov, A.; Solnyshkov, D. D.; Malpuech, G.; Novoselov, K. S.; Smith, J. M.; Skolnick, M. S.; Krizhanovskii, D. N.; Tartakovskii, A. I.

2015-01-01

Layered materials can be assembled vertically to fabricate a new class of van der Waals heterostructures a few atomic layers thick, compatible with a wide range of substrates and optoelectronic device geometries, enabling new strategies for control of light–matter coupling. Here, we incorporate molybdenum diselenide/hexagonal boron nitride (MoSe2/hBN) quantum wells in a tunable optical microcavity. Part-light–part-matter polariton eigenstates are observed as a result of the strong coupling between MoSe2 excitons and cavity photons, evidenced from a clear anticrossing between the neutral exciton and the cavity modes with a splitting of 20 meV for a single MoSe2 monolayer, enhanced to 29 meV in MoSe2/hBN/MoSe2 double-quantum wells. The splitting at resonance provides an estimate of the exciton radiative lifetime of 0.4 ps. Our results pave the way for room-temperature polaritonic devices based on multiple-quantum-well van der Waals heterostructures, where polariton condensation and electrical polariton injection through the incorporation of graphene contacts may be realized. PMID:26446783

Modeling and Prediction of Internal Waves in the South China Sea

DTIC Science & Technology

2011-12-01

Islands Soliton Experiment), while VANS (Variability Around the Northern South China Sea) involved researchers from Taiwan. In addition to...troughs. These rough/smooth regions are distinctive features in satellite Imagery of the sea surface and appear as bands of light and dark

Gold nanoparticle assemblies stabilized by bis(phthalocyaninato)lanthanide(III) complexes through van der Waals interactions

NASA Astrophysics Data System (ADS)

Noda, Yuki; Noro, Shin-Ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi

2014-01-01

Gold nanoparticle assemblies possess diverse application potential, ranging from industrial nanotechnology to medical biotechnology. Because the structures and properties of assemblies are directly affected by the stabilization mechanism between the organic molecules serving as protecting ligands and the gold nanoparticle surface, it is crucial to find and investigate new stabilization mechanisms. Here, we report that π-conjugated phthalocyanine rings can serve as stabilizing ligands for gold nanoparticles. Bis(phthalocyaninato)lutetium(III) (LuPc2) or bis(phthalocyaninato)terbium(III) (TbPc2), even though complex, do not have specific binding units and stabilize gold nanoparticles through van der Waals interaction between parallel adsorbed phthalocyanine ligands and the gold nanoparticle surface. AC magnetic measurements and the electron-transport properties of the assemblies give direct evidence that the phthalocyanines are isolated from each other. Each nanoparticle shows weak electronic coupling despite the short internanoparticle distance (~1 nm), suggesting Efros-Shklovskii-type variable-range hopping and collective single-electron tunnelling behaviours.

Forces dictating colloidal interactions between viruses and soil

USGS Publications Warehouse

Chattopadhyay, Sandip; Puls, Robert W.

2000-01-01

The fate and transport of viruses in soil and aquatic environments were studied with respect to the different forces involved in the process of sorption of these viruses on soil particles. In accordance with the classical DLVO theory, we have calculated the repulsive electrostatic forces and the attractive van der Waals forces. Bacteriophages have been used as model sorbates, while different clays have been used as model sorbents. The equations used for the determination of the change in free energy for the process (ΔG) takes into consideration the roughness of the sorbent surfaces. Results indicate that attractive van der Waals forces predominate the process of sorption of the selected bacteriophages on clays.

On the crystallization of polymer composites with inorganic fullerene-like particles.

PubMed

Enyashin, Andrey N; Glazyrina, Polina Yu

2012-05-21

The effect of a sulfide fullerene-like particle embedded into a polymer has been studied by molecular dynamics simulations on the nanosecond time scale using a mesoscopic Van der Waals force field evaluated for the case of a spherical particle. Even in this approach, neglecting the atomistic features of the surface, the inorganic particle acts as a nucleation agent facilitating the crystallization of the polymeric sample. A consideration of the Van der Waals force field of multi-walled sulfide nanoparticles suggests that in the absence of chemical interactions the size of the nanoparticle is dominating for the adhesion strength, while the number of sulfide layers composing the cage does not play a role.

Spacecraft Charging in Geostationary Transfer Orbit

NASA Technical Reports Server (NTRS)

Parker, Linda Neergaard; Minow, Joseph I.

2014-01-01

The 700 km x 5.8 Re orbit of the two Van Allen Probes spacecraft provide a unique opportunity to investigate spacecraft charging in geostationary transfer orbits. We use records from the Helium Oxygen Proton Electron (HOPE) plasma spectrometer to identify candidate surface charging events based on the "ion line" charging signature in the ion records. We summarize the energetic particle environment and the conditions necessary for charging to occur in this environment. We discuss the altitude, duration, and magnitude of events observed in the Van Allen Probes from the beginning of the mission to present time. In addition, we explore what information the dual satellites provide on the spatial and temporal variations in the charging environments.

Software Tool for Computing Maximum Von Mises Stress

NASA Technical Reports Server (NTRS)

Chen, Long Y.; Knutson, Kurt; Martin, Eric

2007-01-01

The maximum Van Mises stress and stress direction are of interest far analyzing launch accelerations such as with the Mass Acceleration Curves developed by JPL. Maximum launch stresses can be combined with appropriate load cases at consistent locations with resulting stress tensors. Maximum Van Mises stress is also of interest for understanding maximum operational loading such as traverse events. - For example, planetary traversing simulations may prescribe bounding acceleration values during traverse for a rover such as Mars Science Lab (MSL) in (X,Y,Z) of the rover. - Such accelerations can be really in any directions for many parts such as a mast or head mounted components which can be in numerous configurations and orientations when traversing a planet surface.

Self-Cleaning Synthetic Adhesive Surfaces Mimicking Tokay Geckos.

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

Branson, Eric D.; Singh, Seema; Burckel, David Bruce

2006-11-01

A gecko's extraordinary ability to suspend itself from walls and ceilings of varied surface roughness has interested humans for hundreds of years. Many theories and possible explanations describing this phenomenon have been proposed including sticky secretions, microsuckers, and electrostatic forces; however, today it is widely accepted that van der Waals forces play the most important role in this type of dry adhesion. Inarguably, the vital feature that allows a gecko's suspension is the presence of billions 3 of tiny hairs on the pad of its foot called spatula. These features are small enough to reach within van der Waals distancesmore » of any surface (spatula radius %7E100 nm); thus, the combined effect of billions of van der Waals interactions is more than sufficient to hold a gecko's weight to surfaces such as smooth ceilings or wet glass. Two lithographic approaches were used to make hierarchal structures with dimensions similar to the gecko foot dimensions noted above. One approach combined photo-lithography with soft lithography (micro-molding). In this fabrication scheme the fiber feature size, defined by the alumina micromold was 0.2 um in diameter and 60 um in height. The second approach followed more conventional photolithography-based patterning. Patterned features with dimensions %7E0.3 mm in diameter by 0.5 mm tall were produced. We used interfacial force microscopy employing a parabolic diamond tip with a diameter of 200 nm to measure the surface adhesion of these structures. The measured adhesive forces ranged from 0.3 uN - 0.6 uN, yielding an average bonding stress between 50 N/cm2 to 100 N/cm2. By comparison the reported literature value for the average stress of a Tokay gecko foot is 10 N/cm2. Acknowledgements This work was funded by Sandia National Laboratory's Laboratory Directed Research & Development program (LDRD). All coating processes were conducted in the cleanroom facility located at the University of New Mexico's Center for High Technology Materials (CHTM). SEM images were performed at UNM's Center for Micro-Engineering on equipment funded by a NSF New Mexico EPSCoR grant. 4« less

Interface bonding in silicon oxide nanocontacts: interaction potentials and force measurements.

PubMed

Wierez-Kien, M; Craciun, A D; Pinon, A V; Roux, S Le; Gallani, J L; Rastei, M V

2018-04-01

The interface bonding between two silicon-oxide nanoscale surfaces has been studied as a function of atomic nature and size of contacting asperities. The binding forces obtained using various interaction potentials are compared with experimental force curves measured in vacuum with an atomic force microscope. In the limit of small nanocontacts (typically <10 3 nm 2 ) measured with sensitive probes the bonding is found to be influenced by thermal-induced fluctuations. Using interface interactions described by Morse, embedded atom model, or Lennard-Jones potential within reaction rate theory, we investigate three bonding types of covalent and van der Waals nature. The comparison of numerical and experimental results reveals that a Lennard-Jones-like potential originating from van der Waals interactions captures the binding characteristics of dry silicon oxide nanocontacts, and likely of other nanoscale materials adsorbed on silicon oxide surfaces. The analyses reveal the importance of the dispersive surface energy and of the effective contact area which is altered by stretching speeds. The mean unbinding force is found to decrease as the contact spends time in the attractive regime. This contact weakening is featured by a negative aging coefficient which broadens and shifts the thermal-induced force distribution at low stretching speeds.

Reexamination of the interaction of atoms with a LiF(001) surface

NASA Astrophysics Data System (ADS)

Miraglia, J. E.; Gravielle, M. S.

2017-02-01

Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as nonlocal electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of a so-called "onion" approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known nonlocal functionals. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell (He, Ne, Ar, Kr, and Xe) and open-shell (N, S, and Cl) atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the proposed potentials is assessed by contrasting angular positions of rainbow and supernumerary rainbow maxima produced by fast grazing incidence with available experimental data. One important result of our model is that both van der Waals contributions and thermal lattice vibrations play a negligible role for normal energies in the eV range.

Interface bonding in silicon oxide nanocontacts: interaction potentials and force measurements

NASA Astrophysics Data System (ADS)

Wierez-Kien, M.; Craciun, A. D.; Pinon, A. V.; Le Roux, S.; Gallani, J. L.; Rastei, M. V.

2018-04-01

The interface bonding between two silicon-oxide nanoscale surfaces has been studied as a function of atomic nature and size of contacting asperities. The binding forces obtained using various interaction potentials are compared with experimental force curves measured in vacuum with an atomic force microscope. In the limit of small nanocontacts (typically <103 nm2) measured with sensitive probes the bonding is found to be influenced by thermal-induced fluctuations. Using interface interactions described by Morse, embedded atom model, or Lennard-Jones potential within reaction rate theory, we investigate three bonding types of covalent and van der Waals nature. The comparison of numerical and experimental results reveals that a Lennard-Jones-like potential originating from van der Waals interactions captures the binding characteristics of dry silicon oxide nanocontacts, and likely of other nanoscale materials adsorbed on silicon oxide surfaces. The analyses reveal the importance of the dispersive surface energy and of the effective contact area which is altered by stretching speeds. The mean unbinding force is found to decrease as the contact spends time in the attractive regime. This contact weakening is featured by a negative aging coefficient which broadens and shifts the thermal-induced force distribution at low stretching speeds.

Supporting Universal Prevention Programs: A Two-Phased Coaching Model

ERIC Educational Resources Information Center

Becker, Kimberly D.; Darney, Dana; Domitrovich, Celene; Keperling, Jennifer Pitchford; Ialongo, Nicholas S.

2013-01-01

Schools are adopting evidence-based programs designed to enhance students' emotional and behavioral competencies at increasing rates (Hemmeter et al. in "Early Child Res Q" 26:96-109, 2011). At the same time, teachers express the need for increased support surrounding implementation of these evidence-based programs (Carter and Van Norman in "Early…

Storm Time Evolution of Outer Radiation Belt Relativistic Electrons by a Nearly Continuous Distribution of Chorus

NASA Astrophysics Data System (ADS)

Yang, Chang; Xiao, Fuliang; He, Yihua; Liu, Si; Zhou, Qinghua; Guo, Mingyue; Zhao, Wanli

2018-03-01

During the 13-14 November 2012 storm, Van Allen Probe A simultaneously observed a 10 h period of enhanced chorus (including quasi-parallel and oblique propagation components) and relativistic electron fluxes over a broad range of L = 3-6 and magnetic local time = 2-10 within a complete orbit cycle. By adopting a Gaussian fit to the observed wave spectra, we obtain the wave parameters and calculate the bounce-averaged diffusion coefficients. We solve the Fokker-Planck diffusion equation to simulate flux evolutions of relativistic (1.8-4.2 MeV) electrons during two intervals when Probe A passed the location L = 4.3 along its orbit. The simulating results show that chorus with combined quasi-parallel and oblique components can produce a more pronounced flux enhancement in the pitch angle range ˜45°-80°, consistent well with the observation. The current results provide the first evidence on how relativistic electron fluxes vary under the drive of almost continuously distributed chorus with both quasi-parallel and oblique components within a complete orbit of Van Allen Probe.

The effect of realistic forces in finite epitaxial islands: Equilibrium structure, stability limits and substrate-induced dissociation of migrating clusters

NASA Astrophysics Data System (ADS)

Milchev, Andrey; Markov, Ivan

1985-06-01

The behaviour of finite epitaxial islands in the periodic field of the substrate is theoretically investigated. The harmonic interactions, traditionally adopted in the model of Frank and Van der Merwe, are replaced by Toda and Morse potentials and sets of difference recursion equations, governing the equilibrium properties of the system, are derived and solved numerically. It is shown that allowing for anharmonicity in the interactions in the deposit reveals several qualiatively new effects, such as: (1) The existence of substrate-induced rupture of anharmonic clusters which migrate on the substrate. It is predicted that such dissociation should be enhanced, if (a) the energy barrier for surface diffusion is increased, (b) the natural incompatibility between substrate and deposit is decreased, and (c) the size of the clusters grows. (2) A split in the misfit stability limits for pseudomorphism and for spontaneous generation of misfit dislocations with respect to the sign of the misfit. The limits corresponding to negative misfit rapidly increase while the positive misfit limits decrease (in absolute terms) with growing degree of anharmonicity. (3) A marked asymmetry in the magnitude of various properties of the clusters, such as adhesion to the substrate, activation energy for surface diffusion, mean strain, dislocation lengths, etc., with respect to the sign of the mismatch between surface and deposit.

Source and seed populations for relativistic electrons: Their roles in radiation belt changes

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

Jaynes, A. N.; Baker, D. N.; Singer, H. J.

Strong enhancements of outer Van Allen belt electrons have been shown to have a clear dependence on solar wind speed and on the duration of southward interplanetary magnetic field. However, individual case study analyses also have demonstrated that many geomagnetic storms produce little in the way of outer belt enhancements and, in fact, may produce substantial losses of relativistic electrons. In this study, focused upon a key period in August–September 2014, we use GOES geostationary orbit electron flux data and Van Allen Probes particle and fields data to study the process of radiation belt electron acceleration. One particular interval, 13–22more » September, initiated by a short-lived geomagnetic storm and characterized by a long period of primarily northward interplanetary magnetic field (IMF), showed strong depletion of relativistic electrons (including an unprecedented observation of long-lasting depletion at geostationary orbit) while an immediately preceding, and another immediately subsequent, storm showed strong radiation belt enhancement. We demonstrate with these data that two distinct electron populations resulting from magnetospheric substorm activity are crucial elements in the ultimate acceleration of highly relativistic electrons in the outer belt: the source population (tens of keV) that give rise to VLF wave growth and the seed population (hundreds of keV) that are, in turn, accelerated through VLF wave interactions to much higher energies. ULF waves may also play a role by either inhibiting or enhancing this process through radial diffusion effects. Furthermore, if any components of the inner magnetospheric accelerator happen to be absent, the relativistic radiation belt enhancement fails to materialize.« less

Source and seed populations for relativistic electrons: Their roles in radiation belt changes

DOE PAGES

Jaynes, A. N.; Baker, D. N.; Singer, H. J.; ...

2015-09-09

Strong enhancements of outer Van Allen belt electrons have been shown to have a clear dependence on solar wind speed and on the duration of southward interplanetary magnetic field. However, individual case study analyses also have demonstrated that many geomagnetic storms produce little in the way of outer belt enhancements and, in fact, may produce substantial losses of relativistic electrons. In this study, focused upon a key period in August–September 2014, we use GOES geostationary orbit electron flux data and Van Allen Probes particle and fields data to study the process of radiation belt electron acceleration. One particular interval, 13–22more » September, initiated by a short-lived geomagnetic storm and characterized by a long period of primarily northward interplanetary magnetic field (IMF), showed strong depletion of relativistic electrons (including an unprecedented observation of long-lasting depletion at geostationary orbit) while an immediately preceding, and another immediately subsequent, storm showed strong radiation belt enhancement. We demonstrate with these data that two distinct electron populations resulting from magnetospheric substorm activity are crucial elements in the ultimate acceleration of highly relativistic electrons in the outer belt: the source population (tens of keV) that give rise to VLF wave growth and the seed population (hundreds of keV) that are, in turn, accelerated through VLF wave interactions to much higher energies. ULF waves may also play a role by either inhibiting or enhancing this process through radial diffusion effects. Furthermore, if any components of the inner magnetospheric accelerator happen to be absent, the relativistic radiation belt enhancement fails to materialize.« less

Impact of Near-Earth Plasma Sheet Dynamics on the Ring Current Composition

NASA Astrophysics Data System (ADS)

Kistler, L. M.; Mouikis, C.; Menz, A.; Spence, H. E.; Mitchell, D. G.; Gkioulidou, M.; Lanzerotti, L. J.; Skoug, R. M.; Larsen, B.; Claudepierre, S. G.; Fennell, J. F.; Blake, J. B.

2014-12-01

How the dynamics in the near-earth plasma sheet affects the heavy ion content, and therefore the ion pressure, of the ring current in Earth's magnetosphere is an outstanding question. Substorms accelerate plasma in the near-earth region and drive outflow from the aurora, and both these processes can preferentially enhance the population of heavy ions in this region. These heavy ions are then driven into the inner magnetosphere during storms. Thus understanding how the composition of the ring current changes requires simultaneous observations in the near-earth plasma sheet and in the inner magnetosphere. We use data from the CODIF instrument on Cluster and HOPE, RBSPICE, and MagEIS instruments on the Van Allen Probes to study the acceleration and transport of ions from the plasma sheet into the ring current. During the main phase of a geomagnetic storm on Aug 4-6, 2013, the Cluster spacecraft were moving inbound in the midnight central plasma sheet, while the apogees of the two Van Allen Probes were located on the duskside. The Cluster spacecraft measure the composition and spectral changes in the plasma sheet, while the Van Allen Probes measure the ions that reach the inner magnetosphere. A strong increase in 1-40 keV O+ was observed at the Cluster location during the storm main phase, and the Van Allen Probes observed both H+ and O+ being driven deep into the inner magnetosphere. By comparing the variations in phase space density (PSD) vs. magnetic moment at the Cluster and the Van Allen Probes locations, we examine how the composition changes non-adiabatically in the near-earth plasma sheet, and how those changes are propagated into the inner magnetosphere, populating the hto ion ring current.

Compressible liquid flow in nano- or micro-sized circular tubes considering wall-liquid Lifshitz-van der Waals interaction

NASA Astrophysics Data System (ADS)

Zhang, Xueling; Zhu, Weiyao; Cai, Qiang; Shi, Yutao; Wu, Xuehong; Jin, Tingxiang; Yang, Lianzhi; Song, Hongqing

2018-06-01

Although nano- and micro-scale phenomena for fluid flows are ubiquitous in tight oil reservoirs or in nano- or micro-sized channels, the mechanisms behind them remain unclear. In this study, we consider the wall-liquid interaction to investigate the flow mechanisms behind a compressible liquid flow in nano- or micro-sized circular tubes. We assume that the liquid is attracted by the wall surface primarily by the Lifshitz-van der Waals (LW) force, whereas electrostatic forces are negligible. The long-range LW force is thus introduced into the Navier-Stokes equations. The nonlinear equations of motion are decoupled by using the hydrodynamic vorticity-stream functions, from which an approximate analytical perturbation solution is obtained. The proposed model considers the LW force and liquid compressibility to obtain the velocity and pressure fields, which are consistent with experimentally observed micro-size effects. A smaller tube radius implies smaller dimensionless velocity, and when the tube radius decreases to a certain radius Rm, a fluid no longer flows, where Rm is the lower limit of the movable-fluid radius. The radius Rm is calculated, and the results are consistent with previous experimental results. These results reveal that micro-size effects are caused by liquid compressibility and wall-liquid interactions, such as the LW force, for a liquid flowing in nano- or micro-sized channels or pores. The attractive LW force enhances the flow's radial resistance, and the liquid compressibility transmits the radial resistance to the streaming direction via volume deformation, thereby decreasing the streaming velocity.

Rough surface adhesion in the presence of capillary condensation

DOE PAGES

DelRio, Frank W.; Dunn, Martin L.; Phinney, Leslie M.; ...

2007-04-17

Capillary condensation of water can have a significant effect on rough surface adhesion. Here, to explore this phenomenon between micromachined surfaces, the authors perform microcantilever experiments as a function of surface roughness and relative humidity (RH). Below a threshold RH, the adhesion is mainly due to van der Waals forces across extensive noncontacting areas. Above the threshold RH, the adhesion jumps due to capillary condensation and increases towards the upper limit of Γ=144mJ/m 2. Lastly, a detailed model based on the measured surface topography qualitatively agrees with the experimental data only when the topographic correlations between the upper and lowermore » surfaces are considered.« less

Molecular surface mesh generation by filtering electron density map.

PubMed

Giard, Joachim; Macq, Benoît

2010-01-01

Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces.

PubMed

Bardhan, Jaydeep P; Altman, Michael D; Willis, David J; Lippow, Shaun M; Tidor, Bruce; White, Jacob K

2007-07-07

Surface formulations of biophysical modeling problems offer attractive theoretical and computational properties. Numerical simulations based on these formulations usually begin with discretization of the surface under consideration; often, the surface is curved, possessing complicated structure and possibly singularities. Numerical simulations commonly are based on approximate, rather than exact, discretizations of these surfaces. To assess the strength of the dependence of simulation accuracy on the fidelity of surface representation, here methods were developed to model several important surface formulations using exact surface discretizations. Following and refining Zauhar's work [J. Comput.-Aided Mol. Des. 9, 149 (1995)], two classes of curved elements were defined that can exactly discretize the van der Waals, solvent-accessible, and solvent-excluded (molecular) surfaces. Numerical integration techniques are presented that can accurately evaluate nonsingular and singular integrals over these curved surfaces. After validating the exactness of the surface discretizations and demonstrating the correctness of the presented integration methods, a set of calculations are presented that compare the accuracy of approximate, planar-triangle-based discretizations and exact, curved-element-based simulations of surface-generalized-Born (sGB), surface-continuum van der Waals (scvdW), and boundary-element method (BEM) electrostatics problems. Results demonstrate that continuum electrostatic calculations with BEM using curved elements, piecewise-constant basis functions, and centroid collocation are nearly ten times more accurate than planar-triangle BEM for basis sets of comparable size. The sGB and scvdW calculations give exceptional accuracy even for the coarsest obtainable discretized surfaces. The extra accuracy is attributed to the exact representation of the solute-solvent interface; in contrast, commonly used planar-triangle discretizations can only offer improved approximations with increasing discretization and associated increases in computational resources. The results clearly demonstrate that the methods for approximate integration on an exact geometry are far more accurate than exact integration on an approximate geometry. A MATLAB implementation of the presented integration methods and sample data files containing curved-element discretizations of several small molecules are available online as supplemental material.

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.

Computations of Lifshitz-van der Waals interaction energies between irregular particles and surfaces at all separations for resuspension modelling

NASA Astrophysics Data System (ADS)

Priye, Aashish; Marlow, William H.

2013-10-01

The phenomenon of particle resuspension plays a vital role in numerous fields. Among many aspects of particle resuspension dynamics, a dominant concern is the accurate description and formulation of the van der Waals (vdW) interactions between the particle and substrate. Current models treat adhesion by incorporating a material-dependent Hamaker's constant which relies on the heuristic Hamaker's two-body interactions. However, this assumption of pairwise summation of interaction energies can lead to significant errors in condensed matter as it does not take into account the many-body interaction and retardation effects. To address these issues, an approach based on Lifshitz continuum theory of vdW interactions has been developed to calculate the principal many-body interactions between arbitrary geometries at all separation distances to a high degree of accuracy through Lifshitz's theory. We have applied this numerical implementation to calculate the many-body vdW interactions between spherical particles and surfaces with sinusoidally varying roughness profile and also to non-spherical particles (cubes, cylinders, tetrahedron etc) orientated differently with respect to the surface. Our calculations revealed that increasing the surface roughness amplitude decreases the adhesion force and non-spherical particles adhere to the surfaces more strongly when their flatter sides are oriented towards the surface. Such practical shapes and structures of particle-surface systems have not been previously considered in resuspension models and this rigorous treatment of vdW interactions provides more realistic adhesion forces between the particle and the surface which can then be coupled with computational fluid dynamics models to improve the predictive capabilities of particle resuspension dynamics.

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

Bandosz, T.J.; Petit, C.

Ammonia adsorption was studied under dynamic conditions, at room temperature, on activated carbons of different origins (coal-based, wood-based and coconut-shell-based carbons) before and after their impregnation with various inorganic compounds including metal chlorides, metal oxides and polycations. The role of humidity was evaluated by running tests in both dry and moist conditions. Adsorbents were analyzed before and after exposure to ammonia by thermal analyses, sorption of nitrogen, potentiometric titration, X-ray diffraction and FTIR spectroscopy. Results of breakthrough tests show significant differences in terms of adsorption capacity depending on the parent carbon, the impregnates and the experimental conditions. It is foundmore » that surface chemistry governs ammonia adsorption on the impregnated carbons. More precisely, it was demonstrated that a proper combination of the surface pH, the strength, type and amount of functional groups present on the adsorbents' surface is a key point in ammonia uptake. Water can have either positive or negative effects on the performance of adsorbents. It can enhance NH{sub 3} adsorption capacity since it favors ammonia dissolution and thus enables reaction between ammonium ions and carboxylic groups from the carbons' surface. On the other hand, water can also reduce the performance from the strength of adsorption standpoint. It promotes dissolution of ammonia and that ammonia is first removed from the system when the adsorbent bed is purged with air. Ammonia, besides adsorption by van der Waals forces and dissolution in water, is also retained on the surface via reactive mechanisms such as acid-base reactions (Bronsted and Lewis) or complexation. Depending on the materials used and the experimental conditions, 6-47% ammonia adsorbed is strongly retained on the surface even when the bed is purged with air.« less

Structural Dynamics Investigation of Human Family 1 & 2 Cystatin-Cathepsin L1 Interaction: A Comparison of Binding Modes

PubMed Central

Nandy, Suman Kumar; Seal, Alpana

2016-01-01

Cystatin superfamily is a large group of evolutionarily related proteins involved in numerous physiological activities through their inhibitory activity towards cysteine proteases. Despite sharing the same cystatin fold, and inhibiting cysteine proteases through the same tripartite edge involving highly conserved N-terminal region, L1 and L2 loop; cystatins differ widely in their inhibitory affinity towards C1 family of cysteine proteases and molecular details of these interactions are still elusive. In this study, inhibitory interactions of human family 1 & 2 cystatins with cathepsin L1 are predicted and their stability and viability are verified through protein docking & comparative molecular dynamics. An overall stabilization effect is observed in all cystatins on complex formation. Complexes are mostly dominated by van der Waals interaction but the relative participation of the conserved regions varied extensively. While van der Waals contacts prevail in L1 and L2 loop, N-terminal segment chiefly acts as electrostatic interaction site. In fact the comparative dynamics study points towards the instrumental role of L1 loop in directing the total interaction profile of the complex either towards electrostatic or van der Waals contacts. The key amino acid residues surfaced via interaction energy, hydrogen bonding and solvent accessible surface area analysis for each cystatin-cathepsin L1 complex influence the mode of binding and thus control the diverse inhibitory affinity of cystatins towards cysteine proteases. PMID:27764212

One-step template-free synthesis of 3D functionalized flower-like boron nitride nanosheets for NH3 and CO2 adsorption.

PubMed

Yang, Chen; Wang, Jinfeng; Chen, Ying; Liu, Dan; Huang, Shaoming; Lei, Weiwei

2018-06-14

3D functionalized flower-like boron nitride nanosheets (FBNNSs) were synthesized by a novel template-free method involving "cylinder compressing". Due to the high surface area (1114 m2 g-1), pore volume (0.7 cm3 g-1), hierarchical pore distributions, and abundant edge groups (-OH and -NH2), the 3D functionalized FBNNSs displayed excellent NH3 and CO2 adsorption up to 91 mg g-1 and 37.9 cc g-1 (74.4 mg g-1) at 1 bar, respectively. Moreover, the reusable performance of the material for gas adsorption was maintained for 10 cycles, indicating the stable structure of the FBNNSs. In addition, the adsorption mechanism was mainly explained by Lewis acid/base interactions, weak van der Waals interactions, and H-bonds. The combination of the enhanced adsorption capacity, excellent regenerability, and extraordinary chemical and thermal stability means that 3D FBNNSs possess huge potential for implementation in practical NH3 and CO2 capture.

vanC Cluster of Vancomycin-Resistant Enterococcus gallinarum BM4174

PubMed Central

Arias, Cesar A.; Courvalin, Patrice; Reynolds, Peter E.

2000-01-01

Glycopeptide-resistant enterococci of the VanC type synthesize UDP-muramyl-pentapeptide[d-Ser] for cell wall assembly and prevent synthesis of peptidoglycan precursors ending in d-Ala. The vanC cluster of Enterococcus gallinarum BM4174 consists of five genes: vanC-1, vanXYC, vanT, vanRC, and vanSC. Three genes are sufficient for resistance: vanC-1 encodes a ligase that synthesizes the dipeptide d-Ala-d-Ser for addition to UDP-MurNAc-tripeptide, vanXYC encodes a d,d-dipeptidase–carboxypeptidase that hydrolyzes d-Ala-d-Ala and removes d-Ala from UDP-MurNAc-pentapeptide[d-Ala], and vanT encodes a membrane-bound serine racemase that provides d-Ser for the synthetic pathway. The three genes are clustered: the start codons of vanXYC and vanT overlap the termination codons of vanC-1 and vanXYC, respectively. Two genes which encode proteins with homology to the VanS-VanR two-component regulatory system were present downstream from the resistance genes. The predicted amino acid sequence of VanRC exhibited 50% identity to VanR and 33% identity to VanRB. VanSC had 40% identity to VanS over a region of 308 amino acids and 24% identity to VanSB over a region of 285 amino acids. All residues with important functions in response regulators and histidine kinases were conserved in VanRC and VanSC, respectively. Induction experiments based on the determination of d,d-carboxypeptidase activity in cytoplasmic extracts confirmed that the genes were expressed constitutively. Using a promoter-probing vector, regions upstream from the resistance and regulatory genes were identified that have promoter activity. PMID:10817725

Surface patterning of soft polymer film-coated cylinders via an electric field.

PubMed

Li, Bo; Li, Yue; Xu, Guang-Kui; Feng, Xi-Qiao

2009-11-04

Using the linear stability analysis method, we investigate the surface wrinkling of a thin polymer coating on a cylinder in an externally applied electric field. It is demonstrated that energy competition between surface energy, van der Waals interactive potential energy and electrostatic interaction energy may lead to ordered patterns on the film surface. The analytical solutions are derived for the critical conditions of both longitudinal and circumferential instabilities. The wavelengths of the generated surface patterns can be mediated by changing the magnitude of the electric field. Our analysis shows that the surface morphology is sensitive to the curvature radius of the fiber, especially in the micrometer and nanometer length scales. Furthermore, we suggest a potential approach for fabricating hierarchical patterns on curved surfaces.

76 FR 21425 - Montreal, Maine & Atlantic Railway, Ltd.-Abandonment Exemption-in Aroostook County, ME

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-15

... DEPARTMENT OF TRANSPORTATION Surface Transportation Board [Docket No. AB 1043 (Sub-No. 2X)] Montreal, Maine & Atlantic Railway, Ltd.--Abandonment Exemption-- in Aroostook County, ME On March 28, 2011... Van Buren, Aroostook County, Me. The line traverses United States Postal Service Zip Code 04785. In...

Inconsistency of the Van't Hoff-Scholander Mechanism of Osmosis

ERIC Educational Resources Information Center

Howard, R.; Bradner, H.

1977-01-01

Scholander supports a concept of mutually non-interacting, independent solute and solvent pressures. He proposes that the solute can induce this tension in the solvent through bombardment of a free surface. Criticism includes the neglect of a virial expansion for the equation of state by Scholander. (Author/MA)

Developing a high resolution groundwater model for Indonesia

NASA Astrophysics Data System (ADS)

Sutanudjaja, E.; de Graaf, I. E.; Alberti, K.; Van Beek, L. P.; Bierkens, M. F.

2013-12-01

Groundwater is important in many parts of Indonesia. It serves as a primary source of drinking water and industrial activities. During times of drought, it sustains water flows in streams, rivers, lakes and wetlands, and thus support ecosystem habitat and biodiversity, as well as preventing hazardous forest fire. Besides its importance, groundwater is known as a vulnerable resource as unsustainable groundwater exploitation and management occurs in many areas of the country. Therefore, in order to ensure sustainable management of groundwater resources, monitoring and predicting groundwater changes in Indonesia are imperative. However, large-extent groundwater models to assess these changes on a regional scale are almost non-existent and are hampered by the strong topographical and lithological transitions that characterize Indonesia. In this study, we built an 1 km resolution of steady-state groundwater model for the entire Indonesian archipelago (total inland area: about 2 million km2). Here we adopted the approach of Sutanudjaja et al. (2011) in order to make a MODFLOW (McDonald and Harbaugh, 1988) groundwater model by using only global datasets. Aquifer schematization and properties of the groundwater model were developed from available global lithological map (e.g. Dürr et al., 2005; Gleeson et al., 2010; Hartmann and Moorsdorf, 2012). We forced the groundwater model with the output from the global hydrological model PCR-GLOBWB (van Beek et al., 2011), specifically the long term net groundwater recharge and average surface water levels derived from routed channel discharge. Results are promising. The MODFLOW model can converge with realistic aquifer properties (i.e. transmissivities) and produce reasonable groundwater head spatial distribution that reflects the positions of major groundwater bodies and surface water bodies in the country. For this session, we aim to demonstrate and discuss the results and the prospects of this modeling study. References: Dürr, H. H., Meybeck, M., & Dürr, S. H.: Lithologic composition of the Earth's continental surfaces derived from a new digital map emphasizing riverine material transfer, Global Biogeochem. Cycles, 19, GB4S10, http://dx.doi.org/10.1029/2005GB002515, 2005. Gleeson, T., Smith, L., Moosdorf, N., Hartmann, J., Dürr, H. H., Manning, A. H., van Beek, L. P. H., & Jellinek, A. M.: Mapping permeability over the surface of the earth. Geophys. Res. Lett. 38 (2), L02401, http://dx.doi.org/10.1029/2010GL045565, 2011. Hartmann, J., & Moosdorf, N.: The new global lithological map database GLiM: A representation of rock properties at the Earth surface, Geochem. Geophys. Geosyst., 13, Q12004, http://dx.doi.org/10.1029/2012GC004370, 2012. McDonald, M. & Harbaugh, A.: A modular three-dimensional finite-difference ground-water flow model, US Geological Survey, http://pubs.water.usgs.gov/twri6a1, 1988. Sutanudjaja, E. H., van Beek, L. P. H., de Jong, S. M., van Geer, F. C., & Bierkens, M. F. P.: Large-scale groundwater modeling using global datasets: a test case for the Rhine-Meuse basin, Hydrol. Earth Syst. Sci., 15, 2913-2935, http://dx.doi.org/10.5194/hess-15-2913-2011, 2011. van Beek, L. P. H., Wada, Y., & Bierkens, M. F. P.: Global monthly water stress: 1. Water balance and water availability. Water Resources Research 47 (7), W07517, http://dx.doi.org/10.1029/2010WR009791, 2011

Defect mediated van der Waals epitaxy of hexagonal boron nitride on graphene

NASA Astrophysics Data System (ADS)

Heilmann, M.; Bashouti, M.; Riechert, H.; Lopes, J. M. J.

2018-04-01

Van der Waals heterostructures comprising of hexagonal boron nitride and graphene are promising building blocks for novel two-dimensional devices such as atomically thin transistors or capacitors. However, demonstrators of those devices have been so far mostly fabricated by mechanical assembly, a non-scalable and time-consuming method, where transfer processes can contaminate the surfaces. Here, we investigate a direct growth process for the fabrication of insulating hexagonal boron nitride on high quality epitaxial graphene using plasma assisted molecular beam epitaxy. Samples were grown at varying temperatures and times and studied using atomic force microscopy, revealing a growth process limited by desorption at high temperatures. Nucleation was mostly commencing from morphological defects in epitaxial graphene, such as step edges or wrinkles. Raman spectroscopy combined with x-ray photoelectron measurements confirm the formation of hexagonal boron nitride and prove the resilience of graphene against the nitrogen plasma used during the growth process. The electrical properties and defects in the heterostructures were studied with high lateral resolution by tunneling current and Kelvin probe force measurements. This correlated approach revealed a nucleation apart from morphological defects in epitaxial graphene, which is mediated by point defects. The presented results help understanding the nucleation and growth behavior during van der Waals epitaxy of 2D materials, and point out a route for a scalable production of van der Waals heterostructures.

Impact of Polarizing Non-Lambertian Surface and Volume Scattering on Polarized Light Signatures: Importance to Remote Sensing

DTIC Science & Technology

2016-12-08

RVIL Kirtland AFB, NM 87117-5776 Official Record Copy AFRL /RVBYI/Jeannette van den Bosch 1 cy Approved for public release; distribution is... AFRL -RV-PS- TR-2017-0156 AFRL -RV-PS- TR-2017-0156 IMPACT OF POLARIZING NON-LAMBERTIAN SURFACE AND VOLUME SCATTERING ON POLARIZED LIGHT...3550 Aberdeen Ave SE AIR FORCE MATERIEL COMMAND KIRTLAND AIR FORCE BASE, NM 87117-5776 DTIC COPY NOTICE AND SIGNATURE PAGE Using Government

Statistical crystallography of surface micelle spacing

NASA Technical Reports Server (NTRS)

Noever, David A.

1992-01-01

The aggregation of the recently reported surface micelles of block polyelectrolytes is analyzed using techniques of statistical crystallography. A polygonal lattice (Voronoi mosaic) connects center-to-center points, yielding statistical agreement with crystallographic predictions; Aboav-Weaire's law and Lewis's law are verified. This protocol supplements the standard analysis of surface micelles leading to aggregation number determination and, when compared to numerical simulations, allows further insight into the random partitioning of surface films. In particular, agreement with Lewis's law has been linked to the geometric packing requirements of filling two-dimensional space which compete with (or balance) physical forces such as interfacial tension, electrostatic repulsion, and van der Waals attraction.

Superconducting Ga/GaSe layers grown by van der Waals epitaxy

NASA Astrophysics Data System (ADS)

Desrat, W.; Moret, M.; Briot, O.; Ngo, T.-H.; Piot, B. A.; Jabakhanji, B.; Gil, B.

2018-04-01

We report on the growth of GaSe films by molecular beam epitaxy on both (111)B GaAs and sapphire substrates. X-ray diffraction reveals the perfect crystallinity of GaSe with the c-axis normal to the substrate surface. The samples grown under Ga rich conditions possess an additional gallium film on top of the monochalcogenide layer. This metallic film shows two normal-to-superconducting transitions which are detected at T c ≈ 1.1 K and 6.0 K. They correspond likely to the β and α-phases of gallium in the form of bulk and droplets respectively. Our results demonstrate that van der Waals epitaxy can lead to future high quality hybrid superconductor/monochalcogenide heterostructures.

Crystalline multiwall carbon nanotubes and their application as a field emission electron source.

PubMed

Liu, Peng; Zhou, Duanliang; Zhang, Chunhai; Wei, Haoming; Yang, Xinhe; Wu, Yang; Li, Qingwei; Liu, Changhong; Du, Bingchu; Liu, Liang; Jiang, Kaili; Fan, Shoushan

2018-05-18

Using super-aligned carbon nanotube (CNT) film, we have fabricated van der Waals crystalline multiwall CNTs (MWCNT) by adopting high pressure and high temperature processing. The CNTs keep parallel to each other and are distributed uniformly. X-ray diffraction characterization shows peaks at the small angle range, which can be assigned to the spacing of the MWCNT crystals. The mechanical, electrical and thermal properties are all greatly improved compared with the original CNT film. The field emission properties of van der Waals crystalline MWCNTs are tested and they show a better surface morphology stability for the large emission current. We have further fabricated a field emission x-ray tube and demonstrated a precise resolution imaging ability.

Genetics Home Reference: achromatopsia

MedlinePlus

... NW, Roosing S, van Schooneveld MJ, van Lith-Verhoeven JJ, van Moll-Ramirez N, van den Born LI, ... van Schooneveld MJ, Strom TM, van Lith-Verhoeven JJ, Lotery AJ, van Moll-Ramirez N, Leroy BP, ...

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Glycopeptide Resistance vanA Operons in Paenibacillus Strains Isolated from Soil

PubMed Central

Guardabassi, Luca; Perichon, Bruno; van Heijenoort, Jean; Blanot, Didier; Courvalin, Patrice

2005-01-01

The sequence and gene organization of the van operons in vancomycin (MIC of >256 μg/ml)- and teicoplanin (MIC of ≥32 μg/ml)-resistant Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B isolated from soil were determined. Both operons had regulatory (vanR and vanS), resistance (vanH, vanA, and vanX), and accessory (vanY, vanZ, and vanW) genes homologous to the corresponding genes in enterococcal vanA and vanB operons. The vanAPT operon in P. thiaminolyticus PT-2B1 had the same gene organization as that of vanA operons whereas vanAPA in P. apiarius PA-B2B resembled vanB operons due to the presence of vanW upstream from the vanHAX cluster but was closer to vanA operons in sequence. Reference P. apiarius strains NRRL B-4299 and NRRL B-4188 were found to harbor operons indistinguishable from vanAPA by PCR mapping, restriction fragment length polymorphism, and partial sequencing, suggesting that this operon was species specific. As in enterococci, resistance was inducible by glycopeptides and associated with the synthesis of pentadepsipeptide peptidoglycan precursors ending in d-Ala-d-Lac, as demonstrated by d,d-dipeptidase activities, high-pressure liquid chromatography, and mass spectrometry. The precursors differed from those in enterococci by the presence of diaminopimelic acid instead of lysine in the peptide chain. Altogether, the results are compatible with the notion that van operons in soil Paenibacillus strains and in enterococci have evolved from a common ancestor. PMID:16189102

Glycopeptide resistance vanA operons in Paenibacillus strains isolated from soil.

PubMed

Guardabassi, Luca; Perichon, Bruno; van Heijenoort, Jean; Blanot, Didier; Courvalin, Patrice

2005-10-01

The sequence and gene organization of the van operons in vancomycin (MIC of >256 microg/ml)- and teicoplanin (MIC of > or =32 microg/ml)-resistant Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B isolated from soil were determined. Both operons had regulatory (vanR and vanS), resistance (vanH, vanA, and vanX), and accessory (vanY, vanZ, and vanW) genes homologous to the corresponding genes in enterococcal vanA and vanB operons. The vanA(PT) operon in P. thiaminolyticus PT-2B1 had the same gene organization as that of vanA operons whereas vanA(PA) in P. apiarius PA-B2B resembled vanB operons due to the presence of vanW upstream from the vanHAX cluster but was closer to vanA operons in sequence. Reference P. apiarius strains NRRL B-4299 and NRRL B-4188 were found to harbor operons indistinguishable from vanA(PA) by PCR mapping, restriction fragment length polymorphism, and partial sequencing, suggesting that this operon was species specific. As in enterococci, resistance was inducible by glycopeptides and associated with the synthesis of pentadepsipeptide peptidoglycan precursors ending in D-Ala-D-Lac, as demonstrated by D,D-dipeptidase activities, high-pressure liquid chromatography, and mass spectrometry. The precursors differed from those in enterococci by the presence of diaminopimelic acid instead of lysine in the peptide chain. Altogether, the results are compatible with the notion that van operons in soil Paenibacillus strains and in enterococci have evolved from a common ancestor.

van der Waals model for the surface tension of liquid 4He near the λ point

NASA Astrophysics Data System (ADS)

Tavan, Paul; Widom, B.

1983-01-01

We develop a phenomenological model of the 4He liquid-vapor interface. With it we calculate the surface tension of liquid helium near the λ point and compare with the experimental measurements by Magerlein and Sanders. The model is a form of the van der Waals surface-tension theory, extended to apply to a phase equilibrium in which the simultaneous variation of two order parameters-here the superfluid order parameter and the total density-is essential. The properties of the model are derived analytically above the λ point and numerically below it. Just below the λ point the superfluid order parameter is found to approach its bulk-superfluid-phase value very slowly with distance on the liquid side of the interface (the characteristic distance being the superfluid coherence length), and to vanish rapidly with distance on the vapor side, while the total density approaches its bulk-phase values rapidly and nearly symmetrically on the two sides. Below the λ point the surface tension has a |ɛ|32 singularity (ɛ~T-Tλ) arising from the temperature dependence of the spatially varying superfluid order parameter. This is the mean-field form of the more general |ɛ|μ singularity predicted by Sobyanin and by Hohenberg, in which μ (which is in reality close to 1.35 at the λ point of helium) is the exponent with which the interfacial tension between two critical phases vanishes. Above the λ point the surface tension in this model is analytic in ɛ. A singular term |ɛ|μ may in reality be present in the surface tension above as well as below the λ point, although there should still be a pronounced asymmetry. The variation with temperature of the model surface tension is overall much like that in experiment.

The 129Xe nuclear shielding surfaces for Xe interacting with linear molecules CO2, N2, and CO

NASA Astrophysics Data System (ADS)

de Dios, Angel C.; Jameson, Cynthia J.

1997-09-01

We have calculated the intermolecular nuclear magnetic shielding surfaces for 129Xe in the systems Xe-CO2, Xe-N2, and Xe-CO using a gauge-invariant ab initio method at the coupled Hartree-Fock level with gauge-including atomic orbitals (GIAO). Implementation of a large basis set (240 basis functions) on the Xe gives very small counterpoise corrections which indicates that the basis set superposition errors in the calculated shielding values are negligible. These are the first intermolecular shielding surfaces for Xe-molecule systems. The surfaces are highly anisotropic and can be described adequately by a sum of inverse even powers of the distance with explicit angle dependence in the coefficients expressed by Legendre polynomials P2n(cos θ), n=0-3, for Xe-CO2 and Xe-N2. The Xe-CO shielding surface is well described by a similar functional form, except that Pn(cos θ), n=0-4 were used. When averaged over the anisotropic potential function these shielding surfaces provide the second virial coefficient of the nuclear magnetic resonance (NMR) chemical shift observed in gas mixtures. The energies from the self-consistent field (SCF) calculations were used to construct potential surfaces, using a damped dispersion form. These potential functions are compared with existing potentials in their predictions of the second virial coefficients of NMR shielding, the pressure virial coefficients, the density coefficient of the mean-square torque from infrared absorption, and the rotational constants and other average properties of the van der Waals complexes. Average properties of the van der Waals complexes were obtained by quantum diffusion Monte Carlo solutions of the vibrational motion using the various potentials and compared with experiment.

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

Liu, Jian; Guo, Pan; University of Chinese Academy of Sciences, Beijing 100049

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surfacemore » atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.« less

Diversity of Tn1546 in vanA-positive Enterococcus faecium clinical isolates with VanA, VanB, and VanD phenotypes and susceptibility to vancomycin.

PubMed

Cha, J O; Yoo, J I; Kim, H K; Kim, H S; Yoo, J S; Lee, Y S; Jung, Y H

2013-10-01

To investigate diversity in the vanA cluster in Enterococcus faecium isolates from nontertiary hospitals. We identified 43 vanA-positive Ent. faecium isolates, including two vancomycin-susceptible isolates, from hospitals between 2003 and 2006. Of these isolates, >85% were resistant to ampicillin, erythromycin and ciprofloxacin. The vanA cluster was classified into six types using overlapping PCR, but the prototype transposon Tn1546 was not found. Most vanA-positive vancomycin-resistant Enterococcus (VRE) carried IS1216V and belonged to Type III (58·1%) or Type II (20·9%). vanY, vanZ and IS1216V were observed in the left and right ends of Type III with long-range PCR. IS1216V was also observed within vanS and vanX in the two vancomycin-susceptible isolates and in two vancomycin-resistant isolates. No VRE isolates with VanB and VanD phenotypes contained point mutations in vanS, unlike in previous reports. Sequence types (STs) of all isolates belonged to clonal complex 17, and ST78 was predominant. Insertion sequences, especially IS1216V, cause structural variation in the vanA cluster. We report the first observation of vanY and vanZ at the left end of Tn1546 in clinical isolates. This is the first report of the frequency of vancomycin resistance and diversity of Tn1546 in vanA-positive Ent. faecium isolates from nontertiary hospitals. © 2013 The Society for Applied Microbiology.

Novel "203" type of heterostructured MoS2-Fe3O4-C ternary nanohybrid: Synthesis, and enhanced microwave absorption properties

NASA Astrophysics Data System (ADS)

Yang, Erqi; Qi, Xiaosi; Xie, Ren; Bai, Zhongchen; Jiang, Yang; Qin, Shuijie; Zhong, Wei; Du, Youwei

2018-06-01

It is widely recognized that constructing multiple interface structures to enhance interface polarization is very good for the attenuation of electromagnetic (EM) wave. Here, a novel "203" type of heterostructured nanohybrid consisting of two-dimensional (2D) MoS2 nanosheets, zero-dimensional (0D) Fe3O4 nanoparticles and three-dimensional (3D) carbon layers was elaborately designed and successfully synthesized by a two-step method: Fe3O4 nanoparticles were deposited onto the surface of few-layer MoS2 nanosheets by a hydrothermal method, followed by the carbonation process by a chemical vapor deposition method. Compared to that of "20" type MoS2-Fe3O4, the as-prepared heterostructured "203" type MoS2-Fe3O4-C ternary nanohybrid exhibited remarkably enhanced EM and microwave absorption properties. And the minimum reflection loss (RL) value of the obtained MoS2-Fe3O4-C ternary nanohybrid could reach -53.03 dB at 14.4 GHz with a matching thickness of 7.86 mm. Moreover, the excellent EM wave absorption property of the as-prepared ternary nanohybrid was proved to be attributed to the quarter-wavelength matching model. Therefore, a simple and effective route was proposed to produce MoS2-based mixed-dimensional van der Waals heterostructure, which provided a new platform for the designing and production of high performance microwave absorption materials.

Simulated Prompt Acceleration of Multi-MeV Electrons by the 17 March 2015 Interplanetary Shock

NASA Astrophysics Data System (ADS)

Hudson, Mary; Jaynes, Allison; Kress, Brian; Li, Zhao; Patel, Maulik; Shen, Xiao-Chen; Thaller, Scott; Wiltberger, Michael; Wygant, John

2017-10-01

Prompt enhancement of relativistic electron flux at L = 3-5 has been reported from Van Allen Probes Relativistic Electron Proton Telescope (REPT) measurements associated with the 17 March 2015 interplanetary shock compression of the dayside magnetosphere. Acceleration by ˜1 MeV is inferred on less than a drift timescale as seen in prior shock compression events, which launch a magnetosonic azimuthal electric field impulse tailward. This impulse propagates from the dayside around the flanks accelerating electrons in drift resonance at the dusk flank. Such longitudinally localized acceleration events produce a drift echo signature which was seen at >1 MeV energy on both Van Allen Probe spacecraft, with sustained observations by Probe B outbound at L = 5 at 2100 MLT at the time of impulse arrival, measured by the Electric Fields and Waves instrument. MHD test particle simulations are presented which reproduce drift echo features observed in the REPT measurements at Probe B, including the energy and pitch angle dependence of drift echoes observed. While the flux enhancement was short lived for this event due to subsequent inward motion of the magnetopause, stronger events with larger electric field impulses, as observed in March 1991 and the Halloween 2003 storm, produce enhancements which can be quantified by the inward radial transport and energization determined by the induction electric field resulting from dayside compression.

OMEGACAM and Gravitational Lensing

NASA Astrophysics Data System (ADS)

Christen, Fabrice Frédéric Thiébaut

2007-04-01

Het proefschrift van Fabrice Christen gaat over de ontwikkeling van nieuwe methoden voor het corrigeren van (digitale) foto's van melkwegstelsels. Met deze methoden kunnen de beelden uit het heelal beter worden geanalyseerd. Het eerste gedeelte is gewijd aan het werk dat bij ESO is uitgevoerd aan de CCD's van de OmegaCAM camera, het enige instrument van de VST. OmegaCAM is een optische groothoekcamera met een beeldveld van een vierkante graad, opgebouwd uit een mozaiek van 8 bij 4 CCD's. Van elk onderdeel moeten alle kenmerken volledig bekend zijn voordat het in het CCD mozaiek geplaatst kan worden. In het tweede deel van dit proefschrift wordt de ontwikkeling van een nieuwe methode voor het corrigeren van de ``point-spread function'' (PSF) en schatten van de ellipticiteit van de melkwegstelsels besproken. De nieuwe techniek wordt getest en vergeleken met een door sterrenkundigen algemeen gebruikte methode in het veld van zwaartekrachtslenzen, de Kaiser, Squire en Broadhurst (KSB) methode. De nieuwe methode, gebaseerd op shapelet ontleding (vergelijkbaar met wavelet ontleding), gaat verder, en is sneller en theoretisch preciezer dan de KSB methode. Door gebruik te maken van de gecorrigeerde ellipticiteit, kunnen we een statistische analyse uitvoeren om er een kosmisch vervormingssignaal uit te halen. De licht vervormde beelden van de melkwegstelsels bewij zen dat de niet-homogene massaverdeling op megaparsec-schaal voornamelijk bestaat uit grote hoeveelheden donkere materie. Verder vergelijken we de schattingen van de ellipticiteit van de shapelet en KSB methode. Bovendien voeren we ook nog een melkwegstelsel-melkwegstelsel lens analyse uit op de 50 VLT Fors1 afbeeldingen en slagen we erin de belangrijkste eigenschappen van de halo's van de stelsels, die zich op een afstand van een- tot tweeduizend megaparsec (1 parsec = 3,26 lichtjaar = 3,085 x 10^16 meter) bevinden, te bepalen door gebruik te maken van twee modellen van melkwegstelselhalo's. Vergeleken met andere overzichtsmetingen vinden we vergelijkbare resultaten.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

NASA Astrophysics Data System (ADS)

Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo

2015-01-01

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed analysis comprising the study of the partial radial distribution functions, various local order indices, the hydrogen-bond network, and the selfdiffusion coefficient. The explicit treatment of the van der Waals interactions leads to an overall improved description of liquid water.

Ring Current Pressure Estimation withRAM-SCB using Data Assimilation and VanAllen Probe Flux Data

NASA Astrophysics Data System (ADS)

Godinez, H. C.; Yu, Y.; Henderson, M. G.; Larsen, B.; Jordanova, V.

2015-12-01

Capturing and subsequently modeling the influence of tail plasma injections on the inner magnetosphere is particularly important for understanding the formation and evolution of Earth's ring current. In this study, the ring current distribution is estimated with the Ring Current-Atmosphere Interactions Model with Self-Consistent Magnetic field (RAM-SCB) using, for the first time, data assimilation techniques and particle flux data from the Van Allen Probes. The state of the ring current within the RAM-SCB is corrected via an ensemble based data assimilation technique by using proton flux from one of the Van Allen Probes, to capture the enhancement of ring current following an isolated substorm event on July 18 2013. The results show significant improvement in the estimation of the ring current particle distributions in the RAM-SCB model, leading to better agreement with observations. This newly implemented data assimilation technique in the global modeling of the ring current thus provides a promising tool to better characterize the effect of substorm injections in the near-Earth regions. The work is part of the Space Hazards Induced near Earth by Large, Dynamic Storms (SHIELDS) project in Los Alamos National Laboratory.

Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces.

PubMed

He, Guangzhi; Zhang, Meiyi; Zhou, Qin; Pan, Gang

2015-09-01

Concentration and salinity conditions are the dominant environmental factors affecting the behavior of perfluorinated compounds (PFCs) on the surfaces of a variety of solid matrices (suspended particles, sediments, and natural minerals). However, the mechanism has not yet been examined at molecular scales. Here, the structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces induced by changes of the concentration level of PFOS and salt condition was investigated using molecular dynamics (MD) simulations. At low and intermediate concentrations all PFOS molecules directly interacted with the rutile (110) surface mainly by the sulfonate headgroups through electrostatic attraction, yielding a typical monolayer structure. As the concentration of PFOS increased, the molecules aggregated in a complex multi-layered structure, where an irregular assembling configuration was adsorbed on the monolayer structure by the van der Waals interactions between the perfluoroalkyl chains. When adding CaCl2 to the system, the multi-layered structure changed to a monolayer again, indicating that the addition of CaCl2 enhanced the critical concentration value to yield PFOS multilayer assemblies. The divalent Ca(2+) substituted for monovalent K(+) as the bridging counterion in PFOS adsorption. MD simulation may trigger wide applications in study of perfluorinated compounds (PFCs) from atomic/molecular scale. Copyright © 2015 Elsevier Ltd. All rights reserved.

Catalyst design for enhanced sustainability through fundamental surface chemistry.

PubMed

Personick, Michelle L; Montemore, Matthew M; Kaxiras, Efthimios; Madix, Robert J; Biener, Juergen; Friend, Cynthia M

2016-02-28

Decreasing energy consumption in the production of platform chemicals is necessary to improve the sustainability of the chemical industry, which is the largest consumer of delivered energy. The majority of industrial chemical transformations rely on catalysts, and therefore designing new materials that catalyse the production of important chemicals via more selective and energy-efficient processes is a promising pathway to reducing energy use by the chemical industry. Efficiently designing new catalysts benefits from an integrated approach involving fundamental experimental studies and theoretical modelling in addition to evaluation of materials under working catalytic conditions. In this review, we outline this approach in the context of a particular catalyst-nanoporous gold (npAu)-which is an unsupported, dilute AgAu alloy catalyst that is highly active for the selective oxidative transformation of alcohols. Fundamental surface science studies on Au single crystals and AgAu thin-film alloys in combination with theoretical modelling were used to identify the principles which define the reactivity of npAu and subsequently enabled prediction of new reactive pathways on this material. Specifically, weak van der Waals interactions are key to the selectivity of Au materials, including npAu. We also briefly describe other systems in which this integrated approach was applied. © 2016 The Author(s).

Catalyst design for enhanced sustainability through fundamental surface chemistry

DOE PAGES

Personick, Michelle L.; Montemore, Matthew M.; Kaxiras, Efthimios; ...

2016-01-11

Decreasing energy consumption in the production of platform chemicals is necessary to improve the sustainability of the chemical industry, which is the largest consumer of delivered energy. The majority of industrial chemical transformations rely on catalysts, and therefore designing new materials that catalyse the production of important chemicals via more selective and energy-efficient processes is a promising pathway to reducing energy use by the chemical industry. Efficiently designing new catalysts benefits from an integrated approach involving fundamental experimental studies and theoretical modelling in addition to evaluation of materials under working catalytic conditions. In this paper, we outline this approach inmore » the context of a particular catalyst—nanoporous gold (npAu)—which is an unsupported, dilute AgAu alloy catalyst that is highly active for the selective oxidative transformation of alcohols. Fundamental surface science studies on Au single crystals and AgAu thin-film alloys in combination with theoretical modelling were used to identify the principles which define the reactivity of npAu and subsequently enabled prediction of new reactive pathways on this material. Specifically, weak van der Waals interactions are key to the selectivity of Au materials, including npAu. Finally, we also briefly describe other systems in which this integrated approach was applied.« less

Beslisbevoegdheden en Verantwoordelijkheden van de Uitgestegen Soldaat. Deel A: Verplaatsen van Beslisbevoegdheden (Authority and Responsibility of the Dismounted Soldier. Part A. Empowering the Dismounted Soldier)

DTIC Science & Technology

2007-04-01

en verantwoordelijkheden van de uitgestegen soldaat Deel A: verplaatsen van beslisbevoegdheden Datumn april 2007 Auteur (s) R. de Bruin ITE. van Bernmel...Admiraal, Bureau SMP Auteur (s) R. de Bruin Program maleider Projectleider I.E. van Bemnmel dr. W.A. Lotens, A.J. van Vliet, A.J. van Vijet TNO Defensie en...Leadership Theory en wordt relevant geacht voor de ontvangers van aanvullende beslisbevoegdheden. 2.1.3 Het oogmerk van de hogere commandant Een ander

Influence of long-range forces and capillarity on the function of underwater superoleophobic wrinkled surfaces.

PubMed

Owais, Ahmed; Smith-Palmer, Truis; Gentle, Angus; Neto, Chiara

2018-06-26

Underwater superoleophobic surfaces can be considered a particular type of lubricant-infused surface, that have anti-fouling properties by virtue of a trapped water layer that repels oils. However, as their function relies on a water layer being trapped in the surface roughness, it is crucial to understand the factors that determine the layer stability. In this work, the forces that are responsible for the stability of thin liquid films within structured surfaces were quantified, and the conclusions were tested against the performance of wrinkled surfaces as underwater superoleophobic coatings. Here, the system studied was a family of wrinkled surfaces made of hydrophilic poly(4-vinylpyridine) (P4VP), whereby the wrinkle width could be controllably tuned in the range 90 nm to 8000 nm. The van der Waals free energy was quantified and the capillary forces trapping water in the surface micro- and nano-wrinkle structure were estimated. P4VP surfaces with micro-scale wrinkles had underwater superoleophobic properties, and low adhesion to different oils with droplet roll-off angle below 6° ± 1°. Despite the van der Waals free energy of the system pointing to the dewetting of a water film under oil on top of a smooth P4VP film, the wrinkled structure is sufficient to induce a Cassie state with a trapped water layer. The micro-scale wrinkles (average width 4-12 μm) were found to be particularly effective in the trapping of the water in a Cassie non-adhesive state. The P4VP wrinkled surfaces are superamphiphobic, as when they were first infused with oil, and then exposed to a droplet of water under oil, they exhibited superhydrophobic behavior. The P4VP wrinkles have the additional useful feature of being transparent underwater, which makes them useful candidates for the protection of underwater cameras and sensors.

Van der Waals Interactions Involving Proteins

NASA Technical Reports Server (NTRS)

Roth, Charles M.; Neal, Brian L.; Lenhoff, Abraham M.

1996-01-01

Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models. with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth.

TrkB Activators for the Treatment of Traumatic Vision Loss

DTIC Science & Technology

2016-10-01

R01EY017841. P30EY06360, DoD COMRP Grant W81XWH1210255. DoD COMRP Grant WSlXWH-12-1-0436 OPTll - Dry eye diagnosis Staining of Ocul ar Surface: Optimizing...Diagnosis and Interpretation. Basis of Successful Surgery and Adaptive Therapy of Dry Eye GYSBERT VAN SETTEN St Eriks Eye Hospital. KaraUnska...lnstitutet. Stockholm. Sweden Dry eye disease (OED) is a condition of the ocular surface condition that is increasingly recognized to affect not only

Dirac points, spinons and spin liquid in twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Irkhin, V. Yu.; Skryabin, Yu. N.

2018-05-01

Twisted bilayer graphene is an excellent example of highly correlated system demonstrating a nearly flat electron band, the Mott transition and probably a spin liquid state. Besides the one-electron picture, analysis of Dirac points is performed in terms of spinon Fermi surface in the limit of strong correlations. Application of gauge field theory to describe deconfined spin liquid phase is treated. Topological quantum transitions, including those from small to large Fermi surface in the presence of van Hove singularities, are discussed.

A Theoretical Investigation on CO Oxidation by Single‐Atom Catalysts M1/γ‐Al2O3 (M=Pd, Fe, Co, and Ni)

PubMed Central

Yang, Tao; Fukuda, Ryoichi; Hosokawa, Saburo; Tanaka, Tsunehiro

2017-01-01

Abstract Single‐atom catalysts have attracted much interest recently because of their excellent stability, high catalytic activity, and remarkable atom efficiency. Inspired by the recent experimental discovery of a highly efficient single‐atom catalyst Pd1/γ‐Al2O3, we conducted a comprehensive DFT study on geometries, stabilities and CO oxidation catalytic activities of M1/γ‐Al2O3 (M=Pd, Fe, Co, and Ni) by using slab‐model. One of the most important results here is that Ni1/Al2O3 catalyst exhibits higher activity in CO oxidation than Pd1/Al2O3. The CO oxidation occurs through the Mars van Krevelen mechanism, the rate‐determining step of which is the generation of CO2 from CO through abstraction of surface oxygen. The projected density of states (PDOS) of 2p orbitals of the surface O, the structure of CO‐adsorbed surface, charge polarization of CO and charge transfer from CO to surface are important factors for these catalysts. Although the binding energies of Fe and Co with Al2O3 are very large, those of Pd and Ni are small, indicating that the neighboring O atom is not strongly bound to Pd and Ni, which leads to an enhancement of the reactivity of the O atom toward CO. The metal oxidation state is suggested to be one of the crucial factors for the observed catalytic activity. PMID:28515795

Interface characteristics at an organic/metal junction: pentacene on Cu stepped surfaces.

PubMed

Matos, Jeronimo; Kara, Abdelkader

2016-11-09

The adsorption of pentacene on Cu (2 2 1), Cu (5 1 1) and Cu (9 1 1) is investigated using density functional theory (DFT) with the self-consistent inclusion of van der Waals (vdW) interactions. Cu (2 1 1) is a vicinal of Cu (1 1 1) while Cu (5 1 1) and (9 1 1) are vicinals of Cu (1 0 0). For all the three surfaces, we found pentacene to prefer to adsorb parallel to the surface and near the steps. The addition of vdW interactions resulted in an enhancement in adsorption energies, with reference to the PBE functional, of around 2 eV. With vdWs inclusion, the adsorption energies were found to be 2.98 eV, 3.20 eV and 3.49 eV for Cu (2 2 1), Cu (5 1 1) and Cu (9 1 1) respectively. These values reflect that pentacene adsorbs stronger on (1 0 0) terraces with a preference for larger terraces. The molecule tilts upon adsorption with a small tilt angle on the (1 0 0) vicinals (about a few degrees) as compared to a large one on Cu (2 2 1) where the tilt angle is found to be about 20°. We find that the adsorption results in a net charge transfer to the molecule of ~1 electron, for all surfaces.

A molecular modeling based method to predict elution behavior and binding patches of proteins in multimodal chromatography.

PubMed

Banerjee, Suvrajit; Parimal, Siddharth; Cramer, Steven M

2017-08-18

Multimodal (MM) chromatography provides a powerful means to enhance the selectivity of protein separations by taking advantage of multiple weak interactions that include electrostatic, hydrophobic and van der Waals interactions. In order to increase our understanding of such phenomena, a computationally efficient approach was developed that combines short molecular dynamics simulations and continuum solvent based coarse-grained free energy calculations in order to study the binding of proteins to Self Assembled Monolayers (SAM) presenting MM ligands. Using this method, the free energies of protein-MM SAM binding over a range of incident orientations of the protein can be determined. The resulting free energies were then examined to identify the more "strongly bound" orientations of different proteins with two multimodal surfaces. The overall free energy of protein-MM surface binding was then determined and correlated to retention factors from isocratic chromatography. This correlation, combined with analytical expressions from the literature, was then employed to predict protein gradient elution salt concentrations as well as selectivity reversals with different MM resin systems. Patches on protein surfaces that interacted strongly with MM surfaces were also identified by determining the frequency of heavy atom contacts with the atoms of the MM SAMs. A comparison of these patches to Electrostatic Potential and hydrophobicity maps indicated that while all of these patches contained significant positive charge, only the highest frequency sites also possessed hydrophobicity. The ability to identify key binding patches on proteins may have significant impact on process development for the separation of bioproduct related impurities. Copyright © 2017 Elsevier B.V. All rights reserved.

Linear relationship between water wetting behavior and microscopic interactions of super-hydrophilic surfaces.

PubMed

Liu, Jian; Wang, Chunlei; Guo, Pan; Shi, Guosheng; Fang, Haiping

2013-12-21

Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surface atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.

A distinctive dual-channel quorum-sensing system operates in Vibrio anguillarum.

PubMed

Croxatto, Antony; Pride, John; Hardman, Andrea; Williams, Paul; Cámara, Miguel; Milton, Debra L

2004-06-01

Many bacterial cells communicate using diffusible signal molecules to monitor cell population density via a process termed quorum sensing. In marine Vibrio species, the Vibrio harveyi-type LuxR protein is a key player in a quorum-sensing phosphorelay cascade, which controls the expression of virulence, symbiotic and survival genes. Previously, we characterized Vibrio anguillarum homologues of LuxR (VanT) and LuxMN (VanMN) and, in this study, we have identified homologues of LuxPQ (VanPQ) and LuxOU (VanOU). In contrast to other Vibrio species, vanT was expressed at low cell density and showed no significant induction as the cell number increased. In addition, although the loss of VanO increased vanT expression, the loss of VanU, unexpectedly, decreased it. Both VanN and VanQ were required for repression of vanT even in a vanU mutant, suggesting an alternative route for VanNQ signal transduction other than via VanU. VanT negatively regulated its own expression by binding and repressing the vanT promoter and by binding and activating the vanOU promoter. The signal relay results in a cellular response as expression of the metalloprotease, empA, was altered similar to that of vanT in all the mutants. Consequently, the V. anguillarum quorum-sensing phosphorelay systems work differently from those of V. harveyi and may be used to limit rather than induce vanT expression.

Microscopic Theoretical Modeling of the Chemical and Tribological Properties of Ceramic Surfaces and Interfaces

DTIC Science & Technology

1991-09-01

small R ( Pauli orthogonalization) for all nonbonded 15 electrons. Referred to as van der Waals interactions, these interactions are generally as- sumed...on AFOSR Project 1. Professor William A. Goddard III 2. Postdoctoral Fellows: Dr. Siddharth Dasgupta Dr. Chih-mai Kao (departed June 1988) Dr. Jung

Production of a Recombinant E. coli Expressed Malarial Vaccine from the C-Terminal Fragment of Plasmodium Falciparum 3D7 Merozoite Surface Protein-1.

DTIC Science & Technology

2000-04-01

Reportable Outcomes 1. Manuscript in preparation: Evelina Angov, Barbara Aufiero, Michel Van Handenhove, Christian Ockenhouse, Kent Kester, Doug Walsh, Jana...Burnouf, T., Ouattara, D., Attanath, P., Bouharoun-Tayoun, H., Chantavanich, P., Foucault , C., Chongsuphajaisiddhi, T., and Druilhe, P. (1991

A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

NASA Astrophysics Data System (ADS)

Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

2017-04-01

A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

Wetting of nanophases: Nanobubbles, nanodroplets and micropancakes on hydrophobic surfaces.

PubMed

An, Hongjie; Liu, Guangming; Craig, Vincent S J

2015-08-01

The observation by Atomic Force Microscopy of a range of nanophases on hydrophobic surfaces poses some challenging questions, not only related to the stability of these objects but also regarding their wetting properties. Spherical capped nanobubbles are observed to exhibit contact angles that far exceed the macroscopic contact angle measured for the same materials, whereas nanodroplets exhibit contact angles that are much the same as the macroscopic contact angle. Micropancakes are reported to consist of gas, in which case their wetting properties are mysterious. They should only be stable when the van der Waals forces act to thicken the film whereas for a gas, the van der Waals forces will always act to thin the film. Here we examine the available evidence and contribute some additional experiments in order to review our understanding of the wetting properties of these nanophases. We demonstrate that if in fact micropancakes consist of a contaminant their wetting properties can be explained, though the very high contact angles of nanobubbles remain unexplained. Copyright © 2014 Elsevier B.V. All rights reserved.

Chalcogenide-based van der Waals epitaxy: Interface conductivity of tellurium on Si(111)

NASA Astrophysics Data System (ADS)

Lüpke, Felix; Just, Sven; Bihlmayer, Gustav; Lanius, Martin; Luysberg, Martina; Doležal, Jiří; Neumann, Elmar; Cherepanov, Vasily; Ošt'ádal, Ivan; Mussler, Gregor; Grützmacher, Detlev; Voigtländer, Bert

2017-07-01

We present a combined experimental and theoretical analysis of a Te rich interface layer which represents a template for chalcogenide-based van der Waals epitaxy on Si(111). On a clean Si(111)-(1 ×1 ) surface, we find Te to form a Te/Si(111)-(1 ×1 ) reconstruction to saturate the substrate bonds. A problem arising is that such an interface layer can potentially be highly conductive, undermining the applicability of the on-top grown films in electric devices. We perform here a detailed structural analysis of the pristine Te termination and present direct measurements of its electrical conductivity by in situ distance-dependent four-probe measurements. The experimental results are analyzed with respect to density functional theory calculations and the implications of the interface termination with respect to the electrical conductivity of chalcogenide-based topological insulator thin films are discussed. In detail, we find a Te/Si(111)-(1 ×1 ) interface conductivity of σ2D Te=2.6 (5 ) ×10-7S /□ , which is small compared to the typical conductivity of topological surface states.

Highly accurate potential energy surface for the He-H2 dimer

NASA Astrophysics Data System (ADS)

Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad

2013-10-01

A new highly accurate interaction potential is constructed for the He-H2 van der Waals complex. This potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level and augmented by corrections for higher-order excitations (up to full configuration interaction level) and the diagonal Born-Oppenheimer correction. At the vibrationally averaged H-H bond length of 1.448736 bohrs, the well depth of our potential, 15.870 ± 0.065 K, is nearly 1 K larger than the most accurate previous studies have indicated. In addition to constructing our own three-dimensional potential in the van der Waals region, we present a reparameterization of the Boothroyd-Martin-Peterson potential surface [A. I. Boothroyd, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 119, 3187 (2003)] that is suitable for all configurations of the triatomic system. Finally, we use the newly developed potentials to compute the properties of the lone bound states of 4He-H2 and 3He-H2 and the interaction second virial coefficient of the hydrogen-helium mixture.

Interfacial interactions between plastic particles in plastics flotation.

PubMed

Wang, Chong-qing; Wang, Hui; Gu, Guo-hua; Fu, Jian-gang; Lin, Qing-quan; Liu, You-nian

2015-12-01

Plastics flotation used for recycling of plastic wastes receives increasing attention for its industrial application. In order to study the mechanism of plastics flotation, the interfacial interactions between plastic particles in flotation system were investigated through calculation of Lifshitz-van der Waals (LW) function, Lewis acid-base (AB) Gibbs function, and the extended Derjaguin-Landau-Verwey-Overbeek potential energy profiles. The results showed that van der Waals force between plastic particles is attraction force in flotation system. The large hydrophobic attraction, caused by the AB Gibbs function, is the dominant interparticle force. Wetting agents present significant effects on the interfacial interactions between plastic particles. It is found that adsorption of wetting agents promotes dispersion of plastic particles and decreases the floatability. Pneumatic flotation may improve the recovery and purity of separated plastics through selective adsorption of wetting agents on plastic surface. The relationships between hydrophobic attraction and surface properties were also examined. It is revealed that there exists a three-order polynomial relationship between the AB Gibbs function and Lewis base component. Our finding provides some insights into mechanism of plastics flotation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Dutch Anthropometry for Vehicle Design and Evaluation

DTIC Science & Technology

2008-10-01

middelen Beschrijving van de werkzaamheden Uitgaande van afmetingen van Nederlanders zijn grenswaarden voor negen paspoppen. met vanSrende...vastgesteld voor het jaar 2015 Hierbij is uitgegaan van een Nederlands antropometrisch bestand (NedScan) Resultaten en conclusies Het resultaat is een kort... Nederlands antropometrisch bestand (NedScan) en van lichaamsafmetingen van goedgekeurde K.L rekruten. De grenswaarden omvatten 95% van dat Nederlandse

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 1 2011-04-01 2011-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international traffic; repair components. (a)(1) Lift vans, cargo vans, shipping tanks, skids, pallets, caul...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 1 2010-04-01 2010-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international traffic; repair components. (a)(1) Lift vans, cargo vans, shipping tanks, skids, pallets, caul...

Colloidal behavior of aluminum oxide nanoparticles as affected by pH and natural organic matter.

PubMed

Ghosh, Saikat; Mashayekhi, Hamid; Pan, Bo; Bhowmik, Prasanta; Xing, Baoshan

2008-11-04

The colloidal behavior of aluminum oxide nanoparticles (NPs) was investigated as a function of pH and in the presence of two structurally different humic acids (HAs), Aldrich HA (AHA) and the seventh HA fraction extracted from Amherst peat soil (HA7). Dynamic light scattering (DLS) and atomic force microscopy (AFM) were employed to determine the colloidal behavior of the NPs. Influence of pH and HAs on the surface charges of the NPs was determined. zeta-Potential data clearly showed that the surface charge of the NPs decreased with increasing pH and reached the point of zero charge (ZPC) at pH 7.9. Surface charge of the NPs also decreased with the addition of HAs. The NPs tend to aggregate as the pH of the suspension approaches ZPC, where van der Waals attraction forces dominate over electrostatic repulsion. However, the NP colloidal suspension was stable in the pHs far from ZPC. Colloidal stability was strongly enhanced in the presence of HAs at the pH of ZPC or above it, but in acidic conditions NPs showed strong aggregation in the presence of HAs. AFM imaging revealed the presence of long-chain fractions in HA7, which entangled with the NPs to form large aggregates. The association of HA with the NP surface can be assumed to follow a two-step process, possibly the polar fractions of the HA7 sorbed on the NP surface followed by entanglement with the long-chain fractions. Thus, our study demonstrated that the hydrophobic nature of the HA molecules strongly influenced the aggregation of colloidal NPs, possibly through their conformational behavior in a particular solution condition. Therefore, various organic matter samples will result in different colloidal behavior of NPs, subsequently their environmental fate and transport.

Fast Determination of the Element Excitation of an Active Phased Array Antenna

DTIC Science & Technology

1991-03-01

elementenexcitatie te, bepalen: de amplitude en fase van het elektrische ven-e veld moeten gemeten warden in slechts I richting in het verre veld van de ...Page 3 rapport no FEL-91-BO38 titel Een snelle bepaling van de excitatie van de elenienten van cen actieve phased array antenne auteur(s) I. J.G. van...van der Spek Onderzoek uItgevoerd door Ir. J.G. van Hezewijk SAMENVATIING (ONGERUBRICEERD) Het verre veld stralingsdiagram van een actieve phased array

Does the Use of Technology Make a Difference in the Geometric Cognitive Growth of Pre-Service Mathematics Teachers?

ERIC Educational Resources Information Center

Stols, Gerrit

2012-01-01

This study investigated the geometric cognitive growth of pre-service mathematics teachers in terms of the Van Hiele levels in a technology-enriched environment, as opposed to that of students in a learning environment without any technological enhancements. In order to investigate this, a quasi-experimental non-equivalent comparison group design…

Adaptive Driving Equipment: Selection and Major Considerations [and] Battery Powered Scooters and 3-Wheelers. Information Support Packets #1 and #2.

ERIC Educational Resources Information Center

Stevens, John H.

Two brief guides offer suggestions for persons with physical disabilities who are considering the purchase of adaptive driving equipment, battery-powered scooters, or three wheelers. The first guide offers guidelines for individuals considering purchase of special hand controls or other modifications or a van lift to enhance their independence in…

Parametric Study of Diffusion-Enhancement Networks for Spatiotemporal Grouping in Real-Time Artificial Vision

DTIC Science & Technology

1991-06-04

1972). 2. M. Wertheimer. Experimentelle studien uber das sehen von bewegung. Z. fur Psych. 61, 161-265 (1912). Translated in part in Classics in...REFERENCES (Continued) 17. J.P.H. van Santen-and G. Sperling . "Elaborated Reichardt detectors." J. Opt. Soc. America A2, 300-321 (1985). 18. A.M. Waxman. J

Advancing Ergonomic Expertise in Occupational Therapists: Using an Online Course to Facilitate Knowledge Acquisition and Application of Ergonomics in Daily Practice

ERIC Educational Resources Information Center

Finch, Denise E.

2012-01-01

Health promotion, prevention of disease and disability, and enhancing participation in meaningful life activities are areas that occupational therapists (OT) can contribute to at the individual, organizational and population levels (AOTA, 2008; Scaffa, Van Slyke & Brownson, 2008). OTs that are skilled in ergonomic assessment and evidence-based…

Dyslexia Screening Myths: A Response to VanDerHeyden and Burns

ERIC Educational Resources Information Center

Breaux, Kristina; Scheller, Adam; Eichstadt, Tina

2017-01-01

The authors of this rejoinder write that they understand that there are mixed views on the work they do, the products they publish, and the roles they play in the professions they serve. They also believe that in any healthy professional context, debate and disagreement enhance their work. The authors state that most of the time, their work is…

An emergent multiple predator effect may enhance biotic resistance in a stream fish assemblage

Treesearch

Bret C. Harvey; Jason L. White; Rodney J. Nakamoto

2004-01-01

While two cyprinid fishes introduced from nearby drainages have become widespread and abundant in the Eel River of northwestern California, a third nonindigenous cyprinid has remained largely confined to <25 km of one major tributary (the Van Duzen River) for at least 15 years. The downstream limit of this species, speckled dace, does not appear to correspond...

Theoretical study of the electronic and optical properties of photochromic dithienylethene derivatives connected to small gold clusters.

PubMed

Perrier, Aurélie; Maurel, François; Aubard, Jean

2007-10-04

In the course of developing electronic devices on a molecular scale, dithienylethenes photochromic molecules constitute promising candidates for optoelectronic applications such as memories and switches. There is thus a great interest to understand and control the switching behavior of photochromic compounds deposited on metallic surfaces or nanoparticles. Within the framework of the density functional theory, we studied the effect of small gold clusters (Au3 and Au9) on the electronic structure and absorption spectrum of a model dithienylethene molecule. The molecular orbital interactions between the photochromic molecule and the gold cluster made it possible to rationalize some experimental findings (Dulic, D.; van der Molen, S. J.; Kudernac, T.; Jonkman, H. T.; de Jong, J. J. D.; Bowden, T. N.; van Esch, J.; Feringa, B. L.; van Wees, B. J. Phys. Rev. Lett. 2003, 91, 207402). For the closed-ring isomer, grafting a photochromic molecule on a small gold cluster does not change the characteristics of the electronic transition involved in the ring-opening reaction. On the opposite, the absorption spectrum of the photochromic open-ring isomer is strongly modified by the inclusion of the metallic cluster. In agreement with experimental results, our study thus showed that the cycloreversion reaction which involves the closed-ring isomer should be still possible, whereas the ring-closure reaction which involves the open-ring isomer should be inhibited. Connecting a dithienylethene molecule to a small gold cluster hence provides a qualitative comprehension of the photochromic activities of dithienylethenes connected to a gold surface.

Probing the probe: AFM tip-profiling via nanotemplates to determine Hamaker constants from phase-distance curves.

PubMed

Rodriguez, Raul D; Lacaze, Emmanuelle; Jupille, Jacques

2012-10-01

A method to determine the van der Waals forces from phase-distance curves recorded by atomic force microscopy (AFM) in tapping mode is presented. The relationship between the phase shift and the tip-sample distance is expressed as a function of the product of the Hamaker constant by tip radius. Silica-covered silicon tips are used to probe silica-covered silicon substrate in dry conditions to avoid capillary effects. Tips being assumed spherical, radii are determined in situ by averaging profiles recorded in different directions on hematite nanocrystals acting as nanotemplates, thus accounting for tip anisotropy. Through a series of reproducible measurements performed with tips of various radii (including the in-situ characterization of a damaged tip), a value of (6.3±0.4)×10(-20) J is found for the Hamaker constant of interacting silica surfaces in air, in good agreement with tabulated data. The results demonstrate that the onset of the tip-surface interaction is dominated by the van der Waals forces and that the total force can be modeled in the framework of the harmonic approximation. Based on the tip radius and the Hamaker constant associated to the tip-substrate system, the model is quite flexible. Once the Hamaker constant is known, a direct estimate of the tip size can be achieved whereas when the tip size is known, a quantitative evaluation of the van der Waals force becomes possible on different substrates with a spatial resolution at the nanoscale. Copyright © 2012 Elsevier B.V. All rights reserved.

Side-looking airborne radar image interpretation and geological mapping: Problems and results

NASA Technical Reports Server (NTRS)

Scanvic, J. Y.; Soubari, E. H.

1980-01-01

Geological experiments and surveys conducted by BRGM and GDTA members to evaluate interest in SLAR image interpretation are summarized. Two surveys were selected for presentation: Les Vans (Massif central, France) and Guyana (South America). They have permitted a comparison between different types of SLAR: Goodyear, Motorola, JPL, and Vigie in term of lithological and structural applications. On the Les Vans test site conclusions reached concern radiometry, which is better on L-band imagery, polarization, HV being more useful than HH for geological mapping in an L-band system, wavelength and illuminations. Over Guyana, the use of Goodyear X-band SLAR enables satisfactory geological and structural mapping under heavy equatorial forest with cloud cover conditions. A differential program was developed for fracture filtering and image enhancement with a coherent light laser, and significant results were obtained.

REMPI detection of singlet oxygen 1O2 arising from UV-photodissociation of van der Waals complex isoprene-oxygen C5H8-O2

NASA Astrophysics Data System (ADS)

Bogomolov, Alexandr S.; Dozmorov, Nikolay V.; Kochubei, Sergei A.; Baklanov, Alexey V.

2018-01-01

The one-laser two-color resonance enhanced multiphoton ionization REMPI [(1 + 1‧) + 1] and velocity map imaging have been applied to investigate formation of molecular oxygen in excited singlet O2(a1Δg) and ground O2(X3Σg-) states in the photodissociation of van der Waals complex isoprene-oxygen C5H8-O2. These molecules were found to appear in the different rotational states with translational energy varied from a value as low as ∼1 meV to a distribution with temperature of about 940 K. The observed traces of electron recoil in the images of photoions reveal participation of several ionization pathways of the resonantly excited intermediate states of O2.

Amino acid substitutions in the VanS sensor of the VanA-type vancomycin-resistant Enterococcus strains result in high-level vancomycin resistance and low-level teicoplanin resistance.

PubMed

Hashimoto, Y; Tanimoto, K; Ozawa, Y; Murata, T; Ike, Y

2000-04-15

The vancomycin-resistant enterococci GV1, GV2 and GV3, which were isolated from droppings from broiler farms in Japan have been characterized as VanA-type VRE, which express high-level vancomycin resistance (256 or 512 microg ml(-1), MIC) and low-level teicoplanin resistance (1 or 2 microg ml(-1), MIC). The vancomycin resistances were encoded on plasmids. The vancomycin resistance conjugative plasmid pMG2 was isolated from the GV2 strain. The VanA determinant of pMG2 showed the same genetic organization as that of the VanA genes encoded on the representative transposon Tn1546, which comprises vanRSHAXYZ. The nucleotide sequences of all the genes, except the gene related to the vanS gene on Tn1546, were completely identical to the genes encoded on Tn1546. Three amino acid substitutions in the N-terminal region of the deduced VanS were detected in the nucleotide sequence of vanS encoded on pMG2. There were also three amino acid substitutions in the vanS gene of the GV1 and GV3 strains in the same positions as in the vanS gene of pMG2. Vancomycin induced the increased teicoplanin resistance in these strains.

Presence of the vancomycin resistance gene cluster vanC1, vanXYc, and vanT in Enterococcus casseliflavus.

PubMed

Hölzel, Christina; Bauer, Johann; Stegherr, Eva-Maria; Schwaiger, Karin

2014-04-01

The three chromosomally located clustered genes vanC1, vanXYc, and vanT confer intrinsic resistance to vancomycin and are used for species identification of Enterococcus gallinarum. In this study, 28 strains belonging to the E. gallinarum/casseliflavus group isolated from cloacal swabs from laying hens were screened for the presence of vanC1. As confirmed by species-specific multiplex PCR, 11 vanC1-positive strains were identified as E. gallinarum. Surprisingly, one yellow pigmented strain, verified as E. casseliflavus by species-specific multiplex PCR, was also vanC1 positive; vanXYc and vanT were additionally detectable in this strain. To our knowledge, this is the first report of vanC1, vanXYc, and vanT in E. casseliflavus. The minimum inhibitory concentration of vancomycin was 4 mg/L. Real-time reverse transcription-PCR revealed that none of the clustered genes was expressed in this strain. Even if the genes seem not to be active, there is a certain risk that they will be transferred to other bacteria where they might be functionally expressed. Therefore, it may be advisable to expand the search for vanC1, vanXYc, and vanT from E. gallinarum to other (enterococcal) species. This study confirms that enterococci live up to their name as being reservoir bacteria and should therefore always be closely monitored.

The Local Group in LCDM - Shapes and masses of dark halos

NASA Astrophysics Data System (ADS)

Vera-Ciro, Carlos Andrés

2013-01-01

In dit proefschrift bestuderen we de eigenschappen van donkere materie halo's in het LCDM paradigma. Het eerste deel richt zich op de vorm van de massadistributie van dergelijke objecten. We hebben gevonden dat de vorm van ge"isoleerde Melkweg-achtige donkere materie halo's significant afwijkt van bolsymmetrie. De lokale omgeving heeft invloed op de halo's en deze worden daarbij sterk be"invloed door de manier waarop massa aangroeit. We hebben ook de structuur en de baanstructuur van de satellieten van dergelijke halo's in detail onderzocht. In het algemeen zijn deze objecten sferischer dan de halo's zelf. Ze vertonen ook duidelijke afdrukken van getijdenwerking in zowel hun geometrische vorm als in de baanstructuur. Daarna gebruiken we het aantal massieve objecten rond de Melkweg om limieten te zetten op de totale massa van de donkere materie halo van de Melkweg. De eigenschappen van de massaverdeling van de Melkweg worden verder onderzocht in het laatste hoofdstuk. Daar maken we gebruik van de Sagittarius sterstroom om de vorm van de galactische potentiaal beter te bepalen. We komen met een nieuw model dat rekening houdt met de galactische schijf en de invloed van satellietstelsels en die bovendien consistent is met het LCDM paradigma.

Polymeric membranes: surface modification for minimizing (bio)colloidal fouling.

PubMed

Kochkodan, Victor; Johnson, Daniel J; Hilal, Nidal

2014-04-01

This paper presents an overview on recent developments in surface modification of polymer membranes for reduction of their fouling with biocolloids and organic colloids in pressure driven membrane processes. First, colloidal interactions such as London-van der Waals, electrical, hydration, hydrophobic, steric forces and membrane surface properties such as hydrophilicity, charge and surface roughness, which affect membrane fouling, have been discussed and the main goals of the membrane surface modification for fouling reduction have been outlined. Thereafter the recent studies on reduction of (bio)colloidal of polymer membranes using ultraviolet/redox initiated surface grafting, physical coating/adsorption of a protective layer on the membrane surface, chemical reactions or surface modification of polymer membranes with nanoparticles as well as using of advanced atomic force microscopy to characterize (bio)colloidal fouling have been critically summarized. Copyright © 2013 Elsevier B.V. All rights reserved.

Tip-Enhanced Nano-Spectroscopy, Imaging, and Control: From Single Molecules to van der Waals Materials

NASA Astrophysics Data System (ADS)

Park, Kyoung-Duck

Photon-induced phenomena in molecules and other materials play a significant role in device applications as well as understanding their physical properties. While a range of device applications using organic and inorganic molecules and soft and hard materials have led striking developments in modern technologies, using bulk systems has reached the limit in their functions, performance, and regarding application range. Recently, low-dimensional systems have emerged as appealing resources for the advanced technologies based on their significantly improved functions and properties. Hence, understanding light-matter interactions at their natural length scale is of fundamental significance, in addition to the next generation device applications. This thesis demonstrates a range of new functions and behaviors of low-dimensional materials revealed and controlled by the advanced tip-enhanced near-field spectroscopy and imaging techniques exceeding the current instrumental limits. To understand the behaviors of zero-dimensional (0D) molecular systems in interacting environments, we explore new regimes in tip-enhanced Raman spectroscopy (TERS) and scanning near-field optical microscopy (SNOM), revealing the fundamental nature of single-molecule dynamics and nanoscale spatial heterogeneity of biomolecules on the cell membranes. To gain insight into intramolecular properties and dynamic processes of single molecules, we use TERS at cryogenic temperatures. From temperature-dependent line narrowing and splitting, we investigate and quantify ultrafast vibrational dephasing, intramolecular coupling, and conformational heterogeneity. Through correlation analysis of fluctuations of individual modes, we observe rotational motion and spectral fluctuations of single-molecule. We extend single-molecule spectroscopy study into in situ nano-biomolecular imaging of cancer cells by developing in-liquid SNOM. We use a new mechanical resonance control, achieving a high-Q force sensing of the near-field probe. We reveal nanoscale correlations between surface biomolecules and intracellular organelle structures through near-field imaging of the spatial distribution of EGFRs on the membrane of A431 cancer cells. In addition, to understand modified spontaneous emission properties of single quantum dots coupled strongly with localized plasmon, we perform tip-enhanced photoluminescence (TEPL) spectroscopy of the single CdSe/ZnS quantum dots on gold film. We probe and control nanoscale processes in van der Waals two-dimensional (2D) materials. To understand lattice and electronic structure as well as elastic and phonon scattering properties of grain boundaries (GBs) in large-area graphene, we perform TERS imaging. Through correlated analysis of multispectral TERS images with corresponding topography and near-field scattering image, we reveal bilayer structure of GBs in the form of twisted stacking. In addition, we determine the misorientation angles of the bilayer GBs from a detailed quantitative investigation of the Raman modes. In addition, we present a new hybrid nano-optomechanical tip-enhanced spectroscopy and imaging approach combining TERS, TEPL, and atomic force local strain manipulation to probe the heterogeneous PL responses at nanoscale defects and control the local bandgap in transition metal dichalcogenide (TMD) monolayer. We further extend this approach to probe and control the radiative emission of dark excitons and localized excitons. Based on nano-tip enhanced spectroscopy with 600,000-fold PL enhancement induced by the plasmonic Purcell effect and few-fs radiative dynamics of the optical antenna tip, we can directly probe and actively modulate the dark exciton and localized exciton emissions in time ( ms) and space (<15 nm) at room temperature. Lastly, to extend the range of tip-enhanced microscopy applications to nano-crystallography and nonlinear optics, we present a generalizable approach controlling the excitation polarizability for both in-plane and out-of-plane vector fields by breaking the axial symmetry of a conventional Au tip. This vector field control with the tip enables probing of nonlinear optical second harmonic generation (SHG) responses from a range of ferroic materials as well as van der Waals 2D materials. Specifically, we demonstrate SHG nano-crystallography results for MoS2 monolayer film, ferroelectric YMnO3, BaTiO3-BiFeO3 multiferroics, and PbTiO3/SrTiO 3 superlattices.

Strain selection and medium optimization for glucoamylase production from industrial potato waste by Aspergillus niger.

PubMed

Izmirlioglu, Gulten; Demirci, Ali

2016-06-01

Glucoamylase is one of the most common enzymes used in the food industry to break down starch into its monomers. Glucoamylase production and its activity are highly dependent on medium composition. Starch is well known as a glucoamylase inducer, and utilization of industrial starchy potato waste is an inexpensive way of improving glucoamylase production. Since glucoamylase production is highly dependent on medium composition, in this study medium optimization for glucoamylase production was considered to enhance glucoamylase activity. Among the evaluated microbial species, Aspergillus niger van Tieghem was found to be the best glucoamylase-producing fungus. The Plackett-Burman design was used to screen various medium ingredients, and malt extract, FeSO4 .7H2 O and CaCl2 ·2H2 O were found to have significant effects on glucoamylase production. Finally, malt extract, FeSO4 .7H2 O and CaCl2 .2H2 O were optimized by using a central composite design of response surface methodology. The results showed that the optimal medium composition for A. niger van Tieghem was 50 g L(-1) industrial waste potato mash supplemented with 51.82 g L(-1) malt extract, 9.27 g L(-1) CaCl2 ·2H2 O and 0.50 g L(-1) FeSO4 .7H2 O. At the end of optimization, glucoamylase activity and glucose production were improved 126% and 98% compared to only industrial waste potato mash basal medium; 274.4 U mL(-1) glucoamylase activity and 41.7 g L(-1) glucose levels were achieved, respectively. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

Design and performance of a Near Ultra High Vacuum Helium Ion Microscope

NASA Astrophysics Data System (ADS)

Poelsema, Bene; van Gastel, Raoul; Hlawacek, Gregor; Zandvliet, Harold J. W.

2012-02-01

The advent of He Ion Microscopy (HIM) as a new nanoscopic technique to image materials has enabled a new look at materials that is based on the interaction of swift light ions with matter. Initial HIM instruments have demonstrated high-resolution imaging, combined with great surface sensitivity, the ability to neutralize charge very efficiently, and with enhanced materials contrast when ion induced secondary electrons are used for imaging. To achieve ultimate performance, the chamber vacuum of the existing platform may be improved. For instance, carbon deposits due to beam interaction are readily seen due to the surface sensitivity of the technique. At high current densities the sharply focused beam may very efficiently decompose residual hydrocarbons. Not only can this obscure a clear view of the sample, thereby negating the benefits of the small spot size, it also limits the available acquisition time. This has proven extremely useful for nanopatterning for sensors, and other device fabrication applications at the sub-10nm level. However, it is undesirable when the instrument is used for materials characterization. We will discuss the basic considerations that went into the design of a Near-UHV He Ion Microscope [1]. First applications that the instrument was used for will be highlighted and its impact in surface physics and other research areas that require increased imaging sensitivity will be discussed. [4pt] [1] R.van Gastel et al, Microscopy and Microanalysis 17, 928-929 (2011)

Co-colonization of vanA and vanB Enterococcus faecium of clonal complex 17 in a patient with bacteremia due to vanA E. faecium.

PubMed

Seol, Chang Ahn; Park, Jeong Su; Sung, Heungsup; Kim, Mi-Na

2014-06-01

A 53-year-old Vietnamese man with liver cirrhosis was transferred from a Vietnamese hospital to our tertiary care hospital in Korea in order to undergo a liver transplantation. Bacteremia due to vanA Enterococcus faecium was diagnosed, and stool surveillance cultures for vancomycin-resistant enterococci (VRE) were positive for both vanA and vanB E. faecium. Pulsed-field gel electrophoresis analysis revealed that the 2 vanA VRE isolates from the blood and stool were clonal, but the vanB VRE was unrelated to the vanA VRE. vanA and vanB VRE were ST64 and ST18, single-allele variations of clonal complex 17, respectively. This is the first case report of vanA VRE bacteremia in a Vietnamese patient and demonstrates the reemergence of vanB VRE since a single outbreak occurred 15years ago in Korea. The reemergence of vanB VRE emphasizes the importance of VRE genotyping to prevent the spread of new VRE strains. Copyright © 2014 Elsevier Inc. All rights reserved.

Topological nature of the node-arc semimetal PtSn4 probed by de Haas-van Alphen quantum oscillations

NASA Astrophysics Data System (ADS)

Wang, Y. J.; Liang, D. D.; Ge, M.; Yang, J.; Gong, J. X.; Luo, L.; Pi, L.; Zhu, W. K.; Zhang, C. J.; Zhang, Y. H.

2018-04-01

Dirac node arc semimetal state is a new topological quantum state which is proposed to exist in PtSn4 (Wu et al 2016 Dirac node arcs in PtSn4 Nat. Phys. 12 667–71). We present a systematic de Haas-van Alphen quantum oscillation study on this compound. Two intriguing oscillation branches, i.e. F 1 and F 2, are detected in the fast Fourier transformation spectra, both of which are characterized to possess tiny effective mass and ultrahigh quantum mobility. And the F 2 branch exhibits an angle-dependent nontrivial Berry phase. The features are consistent with the existence of the node arc semimetal state and shed new light on its complicated Fermi surfaces and topological nature.

The Mechanisms and Spatiotemporal Behavior of the 2011 Mw7.1 Van, Eastern Turkey Earthquake Aftershocks

NASA Astrophysics Data System (ADS)

Ezgi Guvercin Isik, Sezim; Ozgun Konca, A.; Karabulut, Hayrullah

2016-04-01

We studied the mechanisms and spatiotemporal distribution of the aftershocks of the Mw7.1 Van Earthquake, in Eastern Turkey. The 2011 Van Earthquake occurred on a E-W trending blind thrust fault in Eastern Turkey which is under N-S compression due to convergence of the Arabian plate toward the Eurasia. In this study, we relocated and studied the mechanisms of the M3.5-5.5 aftershocks from regional Pnl and surface waves using the "Cut and Paste" algorithm of Zhu and Helmberger (1996). Our results reveal that the aftershocks in the first day following the mainshock are in the vicinity of the co-seismic slip and have mostly thrust mechanism consistent with the mainshock. In the following day, a second cluster of activity at the northeast termination of the fault ( North of Lake Erçek) has started. These aftershocks have approximately N-S lineation and left lateral source mechanisms. The aftershocks surrounding the mainshock rupture are deeper (>20 km) than the aftershocks triggered on the north (<15km). We also observe strike slip earthquakes on the south of the mainshock. Both of delayed activities (north of the mainshock and south of the mainshock) are consistent with the Coulomb stress increase due to slip on the mainshock. We propose that the Van Fault is truncated by two strike-slip faults at each end, which has determined the along-strike rupture extent of the 2011 mainshock.

EDITORIAL: Focus on Plasmonics FOCUS ON PLASMONICS

NASA Astrophysics Data System (ADS)

Bozhevolnyi, Sergey; García-Vidal, Francisco

2008-10-01

Plasmonics is an emerging field in optics dealing with the so-called surface plasmons whose extraordinary properties are being both analyzed from a fundamental point of view and exploited for numerous technological applications. Surface plasmons associated with surface electron density oscillations decorating metal-dielectric interfaces were discovered by Rufus Ritchie in the 1950s. Since the seventies, the subwavelength confinement of electromagnetic fields as well as their enhancement inherent to the surface plasmon excitation has been widely used for spectroscopic purposes. Recent advances in nano-fabrication, characterization and modelling techniques have allowed unique properties of these surface electromagnetic modes to be explored with respect to subwavelength field localization and waveguiding, opening the path to truly nanoscale plasmonic optical devices. This area of investigation also has interesting links with research on photonic band gap materials and the field of optical metamaterials. Nowadays, plasmonics can be seen as a mature interdisciplinary area of research in which scientists coming from different backgrounds (chemistry, physics, optics and engineering) strive to discover and exploit new and exciting phenomena associated with surface plasmons. The already made and forthcoming discoveries will have impacts in many fields of science and technology, including not only photonics and materials science but also computation, biology and medicine, among others. This focus issue of New Journal of Physics is intended to cover all the aforementioned capabilities of surface plasmons by presenting a current overview of state-of-the-art advances achieved by the leading groups in this field of research. The below list of articles represents the first contributions to the collection and further additions will appear soon. Focus on Plasmonics Contents Nanoantenna array-induced fluorescence enhancement and reduced lifetimes Reuben M Bakker, Vladimir P Drachev, Zhengtong Liu, Hsiao-Kuan Yuan, Rasmus H Pedersen, Alexandra Boltasseva, Jiji Chen, Joseph Irudayaraj, Alexander V Kildishev and Vladimir M Shalaev Confinement and propagation characteristics of subwavelength plasmonic modes R F Oulton, G Bartal, D F P Pile and X Zhang Theory on the scattering of light and surface plasmon polaritons by arrays of holes and dimples in a metal film F de León-Pérez, G Brucoli, F J García-Vidal and L Martín-Moreno Shaping and manipulation of light fields with bottom-up plasmonic structures C Girard, E Dujardin, G Baffou and R Quidant Gold nanorods and nanospheroids for enhancing spontaneous emission A Mohammadi, V Sandoghdar and M Agio Generation of surface plasmons at single subwavelength slits: from slit to ridge plasmon J-Y Laluet, A Drezet, C Genet and T W Ebbesen Mode mapping of plasmonic stars using TPL microscopy P Ghenuche, S Cherukulappurath and R Quidant Controlling optical transmission through magneto-plasmonic crystals with an external magnetic field G A Wurtz, W Hendren, R Pollard, R Atkinson, L Le Guyader, A Kirilyuk, Th Rasing, I I Smolyaninov and A V Zayats Nanoplasmonic renormalization and enhancement of Coulomb interactions M Durach, A Rusina, V I Klimov and M I Stockman Bulk and surface sensitivities of surface plasmon waveguides Pierre Berini Mapping plasmons in nanoantennas via cathodoluminescence R Gómez-Medina, N Yamamoto, M Nakano and F J García de Abajo Theoretical analysis of gold nano-strip gap plasmon resonators T Søndergaard, J Jung, S I Bozhevolnyi and G Della Valle Surface plasmon polariton-mediated enhancement of the emission of dye molecules on metallic gratings J Gómez Rivas, G Vecchi and V Giannini Nanoshells to nanoeggs to nanocups: optical properties of reduced symmetry core-shell nanoparticles beyond the quasistatic limit Mark W Knight and Naomi J Halas Single emitters coupled to plasmonic nano-antennas: angular emission and collection efficiency T H Taminiau, F D Stefani and N F van Hulst Green's tensor calculations of plasmon resonances of single holes and hole pairs in thin gold films Joan Alegret, Peter Johansson and Mikael Käll Optical and terahertz near-field studies of surface plasmons in subwavelength metallic slits K J Ahn, K G Lee, H W Kihm, M A Seo, A J L Adam, P C M Planken and D S Kim Fluorescence enhancement through modified dye molecule absorption associated with the localized surface plasmon resonances of metallic dimers George Zoriniants and William L Barnes

Biochemical and Genetic Characterization of the vanC-2 Vancomycin Resistance Gene Cluster of Enterococcus casseliflavus ATCC 25788

PubMed Central

Dutta, Ireena; Reynolds, Peter E.

2002-01-01

The vanC-2 cluster of Enterococcus casseliflavus ATCC 25788 consisted of five genes (vanC-2, vanXYC-2, vanTC-2, vanRC-2, and vanSC-2) and shared the same organization as the vanC cluster of E. gallinarum BM4174. The proteins encoded by these genes displayed a high degree of amino acid identity to the proteins encoded within the vanC gene cluster. The putative d,d-dipeptidase-d,d-carboxypeptidase, VanXYC-2, exhibited 81% amino acid identity to VanXYC, and VanTC-2 displayed 65% amino acid identity to the serine racemase, VanT. VanRC-2 and VanSC-2 displayed high degrees of identity to VanRC and VanSC, respectively, and contained the conserved residues identified as important to their function as a response regulator and histidine kinase, respectively. Resistance to vancomycin was expressed inducibly in E. casseliflavus ATCC 25788 and required an extended period of induction. Analysis of peptidoglycan precursors revealed that UDP-N-acetylmuramyl-l-Ala-δ-d-Glu-l-Lys-d-Ala-d-Ser could not be detected until several hours after the addition of vancomycin, and its appearance coincided with the resumption of growth. The introduction of additional copies of the vanTC-2 gene, encoding a putative serine racemase, and the presence of supplementary d-serine in the growth medium both significantly reduced the period before growth resumed after addition of vancomycin. This suggested that the availability of d-serine plays an important role in the induction process. PMID:12234834

Characterisation of the selective binding of antibiotics vancomycin and teicoplanin by the VanS receptor regulating type A vancomycin resistance in the enterococci.

PubMed

Hughes, C S; Longo, E; Phillips-Jones, M K; Hussain, R

2017-08-01

A-type resistance towards "last-line" glycopeptide antibiotic vancomycin in the leading hospital acquired infectious agent, the enterococci, is the most common in the UK. Resistance is regulated by the VanR A S A two-component system, comprising the histidine sensor kinase VanS A and the partner response regulator VanR A . The nature of the activating ligand for VanS A has not been identified, therefore this work sought to identify and characterise ligand(s) for VanS A . In vitro approaches were used to screen the structural and activity effects of a range of potential ligands with purified VanS A protein. Of the screened ligands (glycopeptide antibiotics vancomycin and teicoplanin, and peptidoglycan components N-acetylmuramic acid, D-Ala-D-Ala and Ala-D-y-Glu-Lys-D-Ala-D-Ala) only glycopeptide antibiotics vancomycin and teicoplanin were found to bind VanS A with different affinities (vancomycin 70μM; teicoplanin 30 and 170μM), and were proposed to bind via exposed aromatic residues tryptophan and tyrosine. Furthermore, binding of the antibiotics induced quicker, longer-lived phosphorylation states for VanS A , proposing them as activators of type A vancomycin resistance in the enterococci. Copyright © 2017 Diamond Light Source Ltd. Published by Elsevier B.V. All rights reserved.

Numerical Integration Techniques for Curved-Element Discretizations of Molecule–Solvent Interfaces

PubMed Central

Bardhan, Jaydeep P.; Altman, Michael D.; Willis, David J.; Lippow, Shaun M.; Tidor, Bruce; White, Jacob K.

2012-01-01

Surface formulations of biophysical modeling problems offer attractive theoretical and computational properties. Numerical simulations based on these formulations usually begin with discretization of the surface under consideration; often, the surface is curved, possessing complicated structure and possibly singularities. Numerical simulations commonly are based on approximate, rather than exact, discretizations of these surfaces. To assess the strength of the dependence of simulation accuracy on the fidelity of surface representation, we have developed methods to model several important surface formulations using exact surface discretizations. Following and refining Zauhar’s work (J. Comp.-Aid. Mol. Des. 9:149-159, 1995), we define two classes of curved elements that can exactly discretize the van der Waals, solvent-accessible, and solvent-excluded (molecular) surfaces. We then present numerical integration techniques that can accurately evaluate nonsingular and singular integrals over these curved surfaces. After validating the exactness of the surface discretizations and demonstrating the correctness of the presented integration methods, we present a set of calculations that compare the accuracy of approximate, planar-triangle-based discretizations and exact, curved-element-based simulations of surface-generalized-Born (sGB), surface-continuum van der Waals (scvdW), and boundary-element method (BEM) electrostatics problems. Results demonstrate that continuum electrostatic calculations with BEM using curved elements, piecewise-constant basis functions, and centroid collocation are nearly ten times more accurate than planartriangle BEM for basis sets of comparable size. The sGB and scvdW calculations give exceptional accuracy even for the coarsest obtainable discretized surfaces. The extra accuracy is attributed to the exact representation of the solute–solvent interface; in contrast, commonly used planar-triangle discretizations can only offer improved approximations with increasing discretization and associated increases in computational resources. The results clearly demonstrate that our methods for approximate integration on an exact geometry are far more accurate than exact integration on an approximate geometry. A MATLAB implementation of the presented integration methods and sample data files containing curved-element discretizations of several small molecules are available online at http://web.mit.edu/tidor. PMID:17627358

AtHMA4 Drives Natural Variation in Leaf Zn Concentration of Arabidopsis thaliana

PubMed Central

Chen, Zi-Ru; Kuang, Lu; Gao, Yi-Qun; Wang, Ya-Ling; Salt, David E.; Chao, Dai-Yin

2018-01-01

Zinc (Zn) is an essential element for plant growth and development, and Zn derived from crop plants in the diet is also important for human health. Here, we report that genetic variation in Heavy Metal-ATPase 4 (HMA4) controls natural variation in leaf Zn content. Investigation of the natural variation in leaf Zn content in a world-wide collection of 349 Arabidopsis thaliana wild collected accessions identified two accessions, Van-0 and Fab-2, which accumulate significantly lower Zn when compared with Col-0. Both quantitative trait loci (QTL) analysis and bulked segregant analysis (BSA) identified HMA4 as a strong candidate accounting for this variation in leaf Zn concentration. Genetic complementation experiments confirmed this hypothesis. Sequence analysis revealed that a 1-bp deletion in the third exon of HMA4 from Fab-2 is responsible for the lose of function of HMA4 driving the low Zn observed in Fab-2. Unlike in Fab-2 polymorphisms in the promoter region were found to be responsible for the weak function of HMA4 in Van-0. This is supported by both an expression analysis of HMA4 in Van-0 and through a series of T-DNA insertion mutants which generate truncated HMA4 promoters in the Col-0 background. In addition, we also observed that Fab-2, Van-0 and the hma4-2 null mutant in the Col-0 background show enhanced resistance to a combination of high Zn and high Cd in the growth medium, raising the possibility that variation at HMA4 may play a role in environmental adaptation. PMID:29545819

AtHMA4 Drives Natural Variation in Leaf Zn Concentration of Arabidopsis thaliana.

PubMed

Chen, Zi-Ru; Kuang, Lu; Gao, Yi-Qun; Wang, Ya-Ling; Salt, David E; Chao, Dai-Yin

2018-01-01

Zinc (Zn) is an essential element for plant growth and development, and Zn derived from crop plants in the diet is also important for human health. Here, we report that genetic variation in Heavy Metal-ATPase 4 ( HMA4 ) controls natural variation in leaf Zn content. Investigation of the natural variation in leaf Zn content in a world-wide collection of 349 Arabidopsis thaliana wild collected accessions identified two accessions, Van-0 and Fab-2, which accumulate significantly lower Zn when compared with Col-0. Both quantitative trait loci (QTL) analysis and bulked segregant analysis (BSA) identified HMA4 as a strong candidate accounting for this variation in leaf Zn concentration. Genetic complementation experiments confirmed this hypothesis. Sequence analysis revealed that a 1-bp deletion in the third exon of HMA4 from Fab-2 is responsible for the lose of function of HMA4 driving the low Zn observed in Fab-2. Unlike in Fab-2 polymorphisms in the promoter region were found to be responsible for the weak function of HMA4 in Van-0. This is supported by both an expression analysis of HMA4 in Van-0 and through a series of T-DNA insertion mutants which generate truncated HMA4 promoters in the Col-0 background. In addition, we also observed that Fab-2, Van-0 and the hma4-2 null mutant in the Col-0 background show enhanced resistance to a combination of high Zn and high Cd in the growth medium, raising the possibility that variation at HMA4 may play a role in environmental adaptation.

Dispersion of the Vancomycin Resistance Genes vanA and vanC of Enterococcus Isolated from Nile Tilapia on Retail Sale: A Public Health Hazard.

PubMed

Osman, Kamelia M; Ali, Mohamed N; Radwan, Ismail; ElHofy, Fatma; Abed, Ahmed H; Orabi, Ahmed; Fawzy, Nehal M

2016-01-01

Although normally regarded harmless commensals, enterococci may cause a range of different infections in humans, including urinary tract infections, sepsis, and endocarditis. The acquisition of vancomycin resistance by enterococci (VRE) has seriously affected the treatment and infection control of these organisms. VRE are frequently resistant to all antibiotics that are effective treatment for vancomycin-susceptible enterococci, which leaves clinicians treating VRE infections with limited therapeutic options. With VRE emerging as a global threat to public health, we aimed to isolate, identify enterococci species from tilapia and their resistance to van-mediated glycopeptide (vanA and vanC) as well as the presence of enterococcal surface protein (esp) using conventional and molecular methods. The cultural, biochemical (Vitek 2 system) and polymerase chain reaction results revealed eight Enterococcus isolates from the 80 fish samples (10%) to be further identified as E. faecalis (6/8, 75%) and E gallinarum (2/8, 25%). Intraperitoneal injection of healthy Nile tilapia with the eight Enterococcus isolates caused significant morbidity (70%) within 3 days and 100% mortality at 6 days post-injection with general signs of septicemia. All of the eight Enterococcus isolates were found to be resistant to tetracycline. The 6/6 E. faecalis isolates were susceptible for penicillin, nitrofurantoin, gentamicin, and streptomycin. On the other hand 5/6 were susceptible for ampicillin, vancomycin, chloramphenicol, and ciprofloxacin. The two isolates of E. gallinarum were sensitive to rifampicin and ciprofloxacin and resistant to vancomycin, chloramphenicol, and erythromycin. Molecular characterization proved that they all presented the prototypic vanC element. On the whole, one of the two vancomycin resistance gene was present in 3/8 of the enterococci isolates, while the esp virulence gene was present in 1/8 of the enterococci isolates. The results in this study emphasize the potential role that aquatic environments are correlated to proximity to anthropogenic activities in determining the antimicrobial resistance patterns of Enterococcus spp. recovered from fish in the river Nile in Giza, Elmounib, Egypt as a continuation of our larger study on the reservoirs of antibiotic resistance in the environment.

Members of the Genera Paenibacillus and Rhodococcus Harbor Genes Homologous to Enterococcal Glycopeptide Resistance Genes vanA and vanB

PubMed Central

Guardabassi, L.; Christensen, H.; Hasman, H.; Dalsgaard, A.

2004-01-01

Genes homologous to enterococcal glycopeptide resistance genes vanA and vanB were found in glycopeptide-resistant Paenibacillus and Rhodococcus strains from soil. The putative d-Ala:d-Lac ligase genes in Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B were closely related to vanA (92 and 87%) and flanked by genes homologous to vanH and vanX in vanA operons. PMID:15561881

Members of the genera Paenibacillus and Rhodococcus harbor genes homologous to enterococcal glycopeptide resistance genes vanA and vanB.

PubMed

Guardabassi, L; Christensen, H; Hasman, H; Dalsgaard, A

2004-12-01

Genes homologous to enterococcal glycopeptide resistance genes vanA and vanB were found in glycopeptide-resistant Paenibacillus and Rhodococcus strains from soil. The putative D-Ala:D-Lac ligase genes in Paenibacillus thiaminolyticus PT-2B1 and Paenibacillus apiarius PA-B2B were closely related to vanA (92 and 87%) and flanked by genes homologous to vanH and vanX in vanA operons.

Biochemical and genetic characterization of the vanC-2 vancomycin resistance gene cluster of Enterococcus casseliflavus ATCC 25788.

PubMed

Dutta, Ireena; Reynolds, Peter E

2002-10-01

The vanC-2 cluster of Enterococcus casseliflavus ATCC 25788 consisted of five genes (vanC-2, vanXY(C-2), vanT(C-2), vanR(C-2), and vanS(C-2)) and shared the same organization as the vanC cluster of E. gallinarum BM4174. The proteins encoded by these genes displayed a high degree of amino acid identity to the proteins encoded within the vanC gene cluster. The putative D,D-dipeptidase-D,D-carboxypeptidase, VanXY(C-2), exhibited 81% amino acid identity to VanXY(C), and VanT(C-2) displayed 65% amino acid identity to the serine racemase, VanT. VanR(C-2) and VanS(C-2) displayed high degrees of identity to VanR(C) and VanS(C), respectively, and contained the conserved residues identified as important to their function as a response regulator and histidine kinase, respectively. Resistance to vancomycin was expressed inducibly in E. casseliflavus ATCC 25788 and required an extended period of induction. Analysis of peptidoglycan precursors revealed that UDP-N-acetylmuramyl-L-Ala-delta-D-Glu-L-Lys-D-Ala-D-Ser could not be detected until several hours after the addition of vancomycin, and its appearance coincided with the resumption of growth. The introduction of additional copies of the vanT(C-2) gene, encoding a putative serine racemase, and the presence of supplementary D-serine in the growth medium both significantly reduced the period before growth resumed after addition of vancomycin. This suggested that the availability of D-serine plays an important role in the induction process.

A conceptual framework for ranking crown fire potential in wildland fuelbeds.

Treesearch

Mark D. Schaaf; David V. Sandberg; Maarten D. Schreuder; Cynthia L. Riccardi

2007-01-01

This paper presents a conceptual framework for ranking the crown fire potential of wildland fuelbeds with forest canopies. This approach extends the work by Van Wagner and Rothermel, and introduces several new physical concepts to the modeling of crown fire behavior derived from the reformulated Rothemel surface fire modeling concepts proposed by Sandberg et al. This...

Visualizing the Positive-Negative Interface of Molecular Electrostatic Potentials as an Educational Tool for Assigning Chemical Polarity

ERIC Educational Resources Information Center

Schonborn, Konrad; Host, Gunnar; Palmerius, Karljohan

2010-01-01

To help in interpreting the polarity of a molecule, charge separation can be visualized by mapping the electrostatic potential at the van der Waals surface using a color gradient or by indicating positive and negative regions of the electrostatic potential using different colored isosurfaces. Although these visualizations capture the molecular…

Electrostatic Deformation of Liquid Surfaces by a Charged Rod and a Van De Graaff Generator

ERIC Educational Resources Information Center

Slisko, Josip; García-Molina, Rafael; Abril, Isabel

2014-01-01

Authors of physics textbooks frequently use the deflection of a thin, vertically falling water jet by a charged balloon, comb, or rod as a visually appealing and conceptually relevant example of electrostatic attraction. Nevertheless, no attempts are made to explore whether these charged bodies could cause visible deformation of a horizontal water…

Roles of additives and surface control in slurry atomization

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

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Incidence of Acute Kidney Injury among Patients Treated with Piperacillin-Tazobactam or Meropenem in Combination with Vancomycin.

PubMed

Rutter, W Cliff; Burgess, David S

2018-07-01

Acute kidney injury (AKI) increases during empirical antimicrobial therapy with the combination of piperacillin-tazobactam (TZP) and vancomycin (VAN) compared to the number of incidences with monotherapy or the combination of cefepime and VAN. Limited data regarding the impact of meropenem (MEM) combined with VAN exist. This study examined the AKI incidence among patients treated with MEM plus VAN (MEM+VAN) or TZP+VAN. Data were collected from the University of Kentucky Center for Clinical and Translational Science Enterprise Data Trust from September 2007 through October 2015. Adults without previous renal disease who received MEM+VAN or TZP+VAN for at least 2 days were included. AKI was assessed using risk, injury, failure, loss, and end-stage (RIFLE) criteria. Inverse probability of treatment weighting was utilized to control for differences between groups. In total, 10,236 patients met inclusion criteria, with 9,898 receiving TZP+VAN and 338 receiving MEM+VAN. AKI occurred in 15.4% of MEM+VAN patients and in 27.4% of TZP+VAN patients ( P < 0.001). TZP+VAN was associated with increased AKI compared to the level with MEM+VAN (odds ratio [OR], 2.53; 95% confidence interval [CI], 1.82 to 3.52), after controlling for confounders. Use of MEM+VAN should be considered an appropriate alternative therapy to TZP+VAN if nephrotoxicity is a major concern. The results of this study demonstrate that judicial use of TZP+VAN for empirical coverage of infection is needed. Copyright © 2018 American Society for Microbiology.

Molecular dynamics simulation of the interactions between EHD1 EH domain and multiple peptides.

PubMed

Yu, Hua; Wang, Mao-jun; Xuan, Nan-xia; Shang, Zhi-cai; Wu, Jun

2015-10-01

To provide essential information for peptide inhibitor design, the interactions of Eps15 homology domain of Eps15 homology domain-containing protein 1 (EHD1 EH domain) with three peptides containing NPF (asparagine-proline-phenylalanine), DPF (aspartic acid-proline-phenylalanine), and GPF (glycine-proline-phenylalanine) motifs were deciphered at the atomic level. The binding affinities and the underlying structure basis were investigated. Molecular dynamics (MD) simulations were performed on EHD1 EH domain/peptide complexes for 60 ns using the GROMACS package. The binding free energies were calculated and decomposed by molecular mechanics/generalized Born surface area (MM/GBSA) method using the AMBER package. The alanine scanning was performed to evaluate the binding hot spot residues using FoldX software. The different binding affinities for the three peptides were affected dominantly by van der Waals interactions. Intermolecular hydrogen bonds provide the structural basis of contributions of van der Waals interactions of the flanking residues to the binding. van der Waals interactions should be the main consideration when we design peptide inhibitors of EHD1 EH domain with high affinities. The ability to form intermolecular hydrogen bonds with protein residues can be used as the factor for choosing the flanking residues.

When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures.

PubMed

Gobbi, Marco; Orgiu, Emanuele; Samorì, Paolo

2018-05-01

van der Waals heterostructures, composed of vertically stacked inorganic 2D materials, represent an ideal platform to demonstrate novel device architectures and to fabricate on-demand materials. The incorporation of organic molecules within these systems holds an immense potential, since, while nature offers a finite number of 2D materials, an almost unlimited variety of molecules can be designed and synthesized with predictable functionalities. The possibilities offered by systems in which continuous molecular layers are interfaced with inorganic 2D materials to form hybrid organic/inorganic van der Waals heterostructures are emphasized. Similar to their inorganic counterpart, the hybrid structures have been exploited to put forward novel device architectures, such as antiambipolar transistors and barristors. Moreover, specific molecular groups can be employed to modify intrinsic properties and confer new capabilities to 2D materials. In particular, it is highlighted how molecular self-assembly at the surface of 2D materials can be mastered to achieve precise control over position and density of (molecular) functional groups, paving the way for a new class of hybrid functional materials whose final properties can be selected by careful molecular design. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Revision of the subfamily Opiinae (Hymenoptera, Braconidae) from Hunan (China), including thirty-six new species and two new genera

PubMed Central

Li, Xi-Ying; van Achterberg, Cornelis; Tan, Ji-Cai

2013-01-01

Abstract The species of the subfamily Opiinae (Hymenoptera: Braconidae) from Hunan (Oriental China) are revised and illustrated. Thirty-six new species are described: Apodesmia bruniclypealis Li & van Achterberg, sp. n., Apodesmia melliclypealis Li & van Achterberg, sp. n., Areotetes albiferus Li & van Achterberg, sp. n., Areotetes carinuliferus Li & van Achterberg, sp. n., Areotetes striatiferus Li & van Achterberg, sp. n., Coleopioides diversinotum Li & van Achterberg, sp. n., Coleopioides postpectalis Li & van Achterberg, sp. n., Fopius dorsopiferus Li, van Achterberg & Tan, sp. n., Indiopius chenae Li & van Achterberg, sp. n., Opiognathus aulaciferus Li & van Achterberg, sp. n., Opiognathus brevibasalis Li & van Achterberg, sp. n., Opius crenuliferus Li & van Achterberg, sp. n., Opius malarator Li, van Achterberg & Tan, sp. n., Opius monilipalpis Li & van Achterberg, sp. n., Opius pachymerus Li & van Achterberg, sp. n., Opius songi Li & van Achterberg, sp. n., Opius youi Li & van Achterberg, sp. n., Opius zengi Li & van Achterberg, sp. n., Phaedrotoma acuticlypeata Li & van Achterberg, sp. n., Phaedrotoma angiclypeata Li & van Achterberg, sp. n., Phaedrotoma antenervalis Li & van Achterberg, sp. n., Phaedrotoma depressiclypealis Li & van Achterberg, sp. n., Phaedrotoma flavisoma Li & van Achterberg, sp. n., Phaedrotoma nigrisoma Li & van Achterberg, sp. n., Phaedrotoma protuberator Li & van Achterberg, sp. n., Phaedrotoma rugulifera Li & van Achterberg, sp. n., Li & van Achterberg,Phaedrotoma striatinota Li & van Achterberg, sp. n., Phaedrotoma vermiculifera Li & van Achterberg, sp. n., Rhogadopsis latipennis Li & van Achterberg, sp. n., Rhogadopsis longicaudifera Li & van Achterberg, sp. n., Rhogadopsis maculosa Li, van Achterberg & Tan, sp. n., Rhogadopsis obliqua Li & van Achterberg, sp. n., Rhogadopsis sculpturator Li & van Achterberg, sp. n., Utetes longicarinatus Li & van Achterberg, sp. n. and Xynobius notauliferus Li & van Achterberg, sp. n. Areotetes van Achterberg & Li, gen. n. (type species: Areotetes carinuliferus sp. n.) and Coleopioides van Achterberg & Li, gen. n. (type species: Coleopioides postpectalis sp. n. are described. All species are illustrated and keyed. In total 30 species of Opiinae are sequenced and the cladograms are presented. Neopius Gahan, 1917, Opiognathus Fischer, 1972, Opiostomus Fischer, 1972, and Rhogadopsis Brèthes, 1913, are treated as a valid genera based on molecular and morphological differences. Opius vittata Chen & Weng, 2005 (not Opius vittatus Ruschka, 1915), Opius ambiguus Weng & Chen, 2005 (not Wesmael, 1835) and Opius mitis Chen & Weng, 2005 (not Fischer, 1963) are primary homonymsandarerenamed into Phaedrotoma depressa Li & van Achterberg, nom. n., Opius cheni Li & van Achterberg, nom. n. andOpius wengi Li & van Achterberg, nom. n., respectively. Phaedrotoma terga (Chen & Weng, 2005) comb. n.,Diachasmimorpha longicaudata (Ashmead, 1905) and Biosteres pavitita Chen & Weng, 2005, are reported new for Hunan, Opiostomus aureliae (Fischer, 1957) comb. n. is new for China and Hunan; Xynobius maculipennis(Enderlein, 1912) comb. n. is new for Hunan and continental China and Rhogadopsis longuria (Chen & Weng, 2005) comb. n. is new for Hunan. The following new combinations are given: Apodesmia puncta (Weng & Chen, 2005) comb. n., Apodesmia tracta (Weng & Chen, 2005) comb. n., Areotetes laevigatus (Weng & Chen, 2005) comb. n., Phaedrotoma dimidia (Chen & Weng, 2005) comb. n., Phaedrotoma improcera (Weng & Chen, 2005) comb. n., Phaedrotoma amputata (Weng & Chen, 2005) comb. n., Phaedrotoma larga (Weng & Chen, 2005) comb. n., Phaedrotoma osculas (Weng & Chen, 2005) comb. n., Phaedrotoma postuma (Chen & Weng, 2005) comb. n., Phaedrotoma rugulosa (Chen & Weng, 2005) comb. n., Phaedrotoma tabularis (Weng & Chen, 2005) comb. n., Rhogadopsis apii (Chen & Weng, 2005) comb. n., Rhogadopsis dimidia (Chen & Weng, 2005) comb. n., Rhogadopsis diutia (Chen & Weng, 2005) comb. n., Rhogadopsis longuria (Chen & Weng, 2005) comb. n., Rhogadopsis pratellae(Weng & Chen, 2005) comb. n., Rhogadopsis pratensis (Weng & Chen, 2005) comb. n., Rhogadopsis sculpta (Chen & Weng, 2005) comb. n., Rhogadopsis sulcifer (Fischer, 1975) comb. n., Rhogadopsis tabidula(Weng & Chen, 2005) comb. n., Xynobius complexus (Weng & Chen, 2005) comb. n., Xynobius indagatrix (Weng & Chen, 2005) comb. n., Xynobius multiarculatus (Chen & Weng, 2005) comb. n. The following (sub)genera are synonymised: Snoflakopius Fischer, 1972, Jucundopius Fischer, 1984, Opiotenes Fischer, 1998, and Oetztalotenes Fischer, 1998, with Opiostomus Fischer, 1971; Xynobiotenes Fischer, 1998, with Xynobius Foerster, 1862; Allotypus Foerster, 1862, Lemnaphilopius Fischer, 1972, Agnopius Fischer, 1982, and Cryptognathopius Fischer, 1984, with Apodesmia Foerster, 1862; Nosopoea Foerster, 1862, Tolbia Cameron, 1907, Brachycentrus Szépligeti, 1907, Baeocentrum Schulz, 1911, Hexaulax Cameron, 1910, Coeloreuteus Roman, 1910, Neodiospilus Szépligeti, 1911, Euopius Fischer, 1967, Gerius Fischer, 1972, Grimnirus Fischer, 1972, Hoenirus Fischer, 1972, Mimirus Fischer, 1972, Gastrosema Fischer, 1972, Merotrachys Fischer, 1972, Phlebosema Fischer, 1972, Neoephedrus Samanta, Tamili, Saha & Raychaudhuri, 1983, Adontopius Fischer, 1984, Kainopaeopius Fischer, 1986, Millenniopius Fischer, 1996, and Neotropopius Fischer, 1999, with Phaedrotoma Foerster, 1862. PMID:23653521

Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.

PubMed

Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David

2015-07-14

In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http://virtualchemistry.org, aimed at facilitating sharing and reuse of input files for molecular simulations.

Self-similarity and scaling transitions during rupture of thin free films of Newtonian fluids

NASA Astrophysics Data System (ADS)

Thete, Sumeet Suresh; Anthony, Christopher; Doshi, Pankaj; Harris, Michael T.; Basaran, Osman A.

2016-09-01

Rupture of thin liquid films is crucial in many industrial applications and nature such as foam stability in oil-gas separation units, coating flows, polymer processing, and tear films in the eye. In some of these situations, a liquid film may have two free surfaces (referred to here as a free film or a sheet) as opposed to a film deposited on a solid substrate that has one free surface. The rupture of such a free film or a sheet of a Newtonian fluid is analyzed under the competing influences of inertia, viscous stress, van der Waals pressure, and capillary pressure by solving a system of spatially one-dimensional evolution equations for film thickness and lateral velocity. The dynamics close to the space-time singularity where the film ruptures is asymptotically self-similar and, therefore, the problem is also analyzed by reducing the transient partial differential evolution equations to a corresponding set of ordinary differential equations in similarity space. For sheets with negligible inertia, it is shown that the dominant balance of forces involves solely viscous and van der Waals forces, with capillary force remaining negligible throughout the thinning process in a viscous regime. On the other hand, for a sheet of an inviscid fluid for which the effect of viscosity is negligible, it is shown that the dominant balance of forces is between inertial, capillary, and van der Waals forces as the film evolves towards rupture in an inertial regime. Real fluids, however, have finite viscosity. Hence, for real fluids, it is further shown that the viscous and the inertial regimes are only transitory and can only describe the initial thinning dynamics of highly viscous and slightly viscous sheets, respectively. Moreover, regardless of the fluid's viscosity, it is shown that for sheets that initially thin in either of these two regimes, their dynamics transition to a late stage or final inertial-viscous regime in which inertial, viscous, and van der Waals forces balance each other while capillary force remains negligible, in accordance with the results of Vaynblat, Lister, and Witelski.

Computer-Aided Argument Mapping in an EFL Setting: Does Technology Precede Traditional Paper and Pencil Approach in Developing Critical Thinking?

ERIC Educational Resources Information Center

Eftekhari, Maryam; Sotoudehnama, Elaheh; Marandi, S. Susan

2016-01-01

Developing higher-order critical thinking skills as one of the central objectives of education has been recently facilitated via software packages. Whereas one such technology as computer-aided argument mapping is reported to enhance levels of critical thinking (van Gelder 2001), its application as a pedagogical tool in English as a Foreign…

Scatterometry

NASA Astrophysics Data System (ADS)

Stoffelen, Adrianus Cornelis Maria

1996-10-01

Een veelheid aan meteorologische metingen is dagelijks beschikbaar. De meeste van deze waarnemingen bevinden zich echter boven land, en met name windwaarnemingen boven de (Noord Atlantische) oceaan zijn schaars. Bij een westelijke luchtstroming is dit een duidelijke beperking voor de weers- en golfverwachtingen ten behoeve van Nederland. Juist dan is het gevaar voor bijvoorbeeld storm of overstroming het grootst. Ook in het aardse klimaatsysteem speelt de wind aan het oppervlak een grote rol en is de belangrijkste factor voor de aandrijving van de oceaancirculatie. De oceaancirculatie op zijn beurt is cruciaal voor de verschijnselen die samenhangen met bijvoorbeeld El Niño. Dit proefschift gaat over het scatterometer instrument dat vanuit de ruimte, zelfs onder een wolkendek, nauwkeurige en betrouwbare informatie geeft over de wind aan het oceaanoppervlak met een hoge mate van ruimtelijke consistentie. Tijdens de tweede wereldoorlog werden radars aan boord van schepen veelvuldig gebruikt voor de opsporing van vijandige vaartuigen. Hierbij werd vastgesteld dat de detectie slechter werd naarmate de wind aan het zeeoppervlak groter was. Proefondervindelijk was hiermee het principe van een wind scatterometer aangetoond. Al snel ontwikkelde zich dan ook de idee de wind aan het zeeoppervlak te meten met behulp van radar. Vanuit een vliegtuig of een satelliet word dan een microgolfbundel onder een schuine hoek naar het zeeoppervlak gestuurd. De microgolfstraling, met gewoonlijk een golflengte van enkele centimeters, wordt verstrooid aan het ruwe oppervlak, en een klein gedeelte van de uitgezonden puls keert terug naar het detectorgedeelte van de scatterometer. Het fysische fenomeen van belang voor de werking van de scatterometer is de aanwezigheid van zogeheten capillaire gavitatiegolven op het zeeoppervlak. Deze golven hebben een golflengte van enkele centimeters en reageren vrijwel instantaan op de sterkte van de wind. De verstrooiing van microgolven is op zijn beurt weer sterk afhankelijk van de amplitude van de capillaire golven. Bovendien blijken de capillaire golfjes over het algemeen gericht in lijn met de windrichting. Aldus bestaat er een verband tussen de hoeveelheid teruggestrooide energie en de windsterkte en -richting op enige hoogte. Een scatterometer instrument wordt zo ontworpen dat uit diverse metingen van het teruggestrooide vermogen, windsterkte en -richting afgeleid kunnen worden. Deze metingen kunnen dan eenvoudig vergeleken worden met bestaande windgegevens van boeien, schepen en weermodellen ter calibratie en validatie.?SAMENVATTING viii Overzicht In de loop der jaren zijn scatterometer instrumenten aan boord van verscheidene satellieten gelanceerd. De scatterometers op de ERS-1 en ERS-2 ("European Remote-sensing Satellite") hebben de langste staat van dienst en zijn sinds 1991 operationeel. Deze scatterometers (die identiek zijn) hebben ieder drie antennes, waarmee het oceaanoppervlak in drie verschillende richtingen bemeten wordt. Een punt op het aardoppervlak wordt eerst door de naar voren gerichte bundel belicht, dan door de naar opzij gerichte bundel, en als laatste door de naar achteren gerichte bundel. De drie metingen, verder kortweg aangeduid als trits, kunnen tegen elkaar worden uitgezet, hetgeen resulteert in een ruimtelijk (3D) plaatje. Door uitgekiende doorsneden te maken van deze ruimte kan de samenhang van de drie metingen kwalitatief worden bestudeerd. De drie metingen blijken dan inderdaad een sterke samenhang te vertonen die verklaard kan worden uit twee geofysische parameters. De drie metingen liggen namelijk in het algemeen dichtbij een hoornvormig (2D) oppervlak. De lengterichting van de hoorn blijkt voornamelijk te corresponderen met een variërende windsterkte (of ruwheid van de zee), en de kortste omtrek van de hoorn met een variërende windrichting (ofwel oriëntatie van de capillaire golfjes). De karakterisatie en modellering van dit oppervlak heeft geleid tot een aanzienlijke verbetering in de interpretatie van de scatterometer, zoals beschreven is in dit proefschrift. Hierboven is een uiterst simplistisch beeld gegeven van de fysica die van belang is bij de interpretatie van de scatterometer. Het eerste hoofdstuk van dit proefschrift beschrijft in meer detail de fysische modellering van belang bij de interpretatie van de scatterometer metingen. Ten eerste, de topografie van het zeeoppervlak is uitermate gecompliceerd en niet nauwkeurig te beschrijven met eenvoudige mathematische vergelijkingen. De capillaire golven hebben een andere fasesnelheid dan de langere golven en beide hebben hiermee een ingewikkelde dynamische interactie. Bij hogere windsnelheid breken de golven en ontstaan er schuimkoppen, hetgeen de fysische beschrijving verder compliceert. Ten tweede, de interactie van een schuin invallende microgolfbundel met dit gecompliceerde oppervlak is evenmin nauwkeurig te beschrijven. Zowel verstrooiing als reflectie kunnen een rol spelen. Ten derde, over de relatie tussen de amplitude van de capillaire golven en de wind op enige hoogte, laten we veronderstellen 10 m, is in de literatuur niet de overeenstemming tot in het gewenste detail. Bij lage windsnelheid zouden de oppervlaktespanning of variaties in de wind variabiliteit een rol kunnen spelen. Gezien de fysische complexiteit, is het niet verwonderlijk dat voor de interpretatie van scatterometer metingen statistische methoden hun opgang gevonden hebben. Dit proefschrift gaat met name in op deze methoden, en geeft, aan de hand van vijf wetenschappelijke publicaties, een tamelijk volledig beeld van de "state-of-the-art", zoals die bereikt is met de?SAMENVATTING ix ERS scatterometers (ERS-1 vanaf 17 juli 1991 en later ERS-2 vanaf 22 november 1995). Het derde hoofdstuk behandelt de visualisatie van de gemeten tritsen in de 3D meetruimte, de bepaling van de spreiding van de metingen rond het hoornvormige oppervlak, en de schatting van de meest waarschijnlijke "werkelijke" (of ruisvrije) trits bij het hoornvormige oppervlak gegeven de metingen en hun nauwkeurigheid (inversie). De perceptie dat de metingen met grote waarschijnlijkheid dichtbij een hoornvormig oppervlak liggen, vormt essentiële a priori informatie van belang voor de inversie. Een inversieprocedure gestoeld op waarschijnlijkheidstheorie is afgeleid. Verder worden aan de hand van de structuur van het hoornvormige oppervlak indicatoren bepaald, van belang voor de kwaliteitscontrole, instrumentbewaking, en de verdere verwerking van de gegevens. In de appendix wordt een methode besproken die beschrijft hoe, aan de hand van geselecteerde windgegevens en een goed wind-microgolf verband, ofwel transfer functie, de scatterometer verstrooiingsmetingen gecalibreerd kunnen worden boven de oceaan. Het blijkt dat deze calibratie, die per antenne wordt uitgevoerd, uiterst nauwkeurig is, en, wanneer toegepast, in de 3D meetruimte de verdeling van gemeten tritsen gemiddeld dichterbij de door de transfer functie gemodelleerde hoorn brengt. Dit levert een verbetert scatterometer wind product op. De methode was met name van groot belang voor de validatie en calibratie van de ERS-2 scatterometer, voordat de instrumentele calibratie was voltooid. Met behulp van een set windgegevens uit een weermodel en hun geschatte nauwkeurigheden, passend in locatie en tijd bij een set van scatterometer metingen en hun geschatte nauwkeurigheden, kan met quasi-lineaire schattingstheorie ("Maximum Likelihood Estimation") de meest waarschijnlijke wind-microgolf transfer functie worden afgeleid. De niet-lineariteit en onnauwkeurige formulering van de transfer functie, een niet-uniforme verdeling van invoergegevens, en een inaccurate formulering van de geschatte nauwkeurigheid kunnen hier een goed resultaat in de weg staan. Een nieuwe functie, genoemd CMOD4, wordt afgeleid in hoofdstuk IV. Een eerste eis die gesteld wordt aan een transfer functie, is dat het in de 3D meetruimte nauwkeurig bij de gemeten tritsen past. Wanneer de "fit" optimaal is zal het gecombineerde effect van meetonnauwkeurigheid en inversiefout kleiner zijn dan 0.5 m s -1 in de wind vector. CMOD4 blijkt binnen deze fout bij de metingen te passen. Een tweede eis is, dat voor een onafhankelijke gegevensset, het verschil tussen de geïnverteerde scatterometer wind en de bijpassende wind van bijvoorbeeld een weermodel zo klein mogelijk is. In de praktijk blijkt dat deze tweede eis impliciet volgt uit de eerste, maar ook dat de onnauwkeurigheid van de scatterometer wind met name wordt bepaald door de associatie van een locatie op de hoorn met een wind vector. De onnauwkeurigheid in de scatterometer wind kan dan ook goed beschreven worden in het wind domein.?SAMENVATTING x In hoofdstuk V wordt dit laatste verder uitgewerkt, en wordt gestreefd naar een gedetailleerde wind calibratie met behulp van in situ gegevens. Windgegevens bevatten doorgaans een relatief grote onnauwkeurigheid. Het wordt aangetoond dat ijking of regressie van zulke gegevens niet mogelijk is in een vergelijking van twee meetsystemen, tenzij de nauwkeurigheid van één van de twee meetsystemen bekend is. In de praktijk is dit meestal niet zo. Voor deze gevallen wordt een methode voorgesteld die uitgaat van de simultane vergelijking van drie meetsystemen. In dit geval kan zowel de ijking als een foutenmodel voor de drie meetsystemen worden opgelost. Toepassing van de methode laat zien dat de scatterometer wind afgeleid met behulp van CMOD4 ruwweg 5 % te laag is, en de oppervlaktewind van het gebruikte weermodel ongeveer 5 % te hoog. Het hoornvormige oppervlak blijkt te bestaan uit twee nauw samenvallende laagjes. Wanneer de wind een component heeft in de kijkrichting van de middelste microgolfbundel wordt de ene hoorn beschreven, en wanneer de wind een component heeft tegengesteld hieraan, de andere. Uit een trits metingen (met ruis) kan dus in het algemeen niet een unieke windvector worden bepaald. Twee ongeveer tegengestelde oplossingen resulteren. Deze dubbelzinnigheid in de windrichting kan in de praktijk worden opgelost door die oplossing te kiezen die het dichtst bij een korte termijn weervoorspelling ligt. Daarna kunnen eisen worden gesteld aan de ruimtelijke consistentie van het gevonden windvector veld. Zoals beschreven in hoofdstuk V levert zo'n methode de goede oplossing in meer dan 99 % van de gevallen. Zo kan een in het algemeen kwalitatief goed windproduct worden afgeleid uit de ERS scatterometermetingen. In het tweede gedeelte van hoofdstuk V wordt ingegaan op de assimilatie van scatterometergegevens in weermodellen. Voor variationele gegevensassimilatie wordt een methode voorgesteld, waarbij de dubbelzinnige scatterometerwinden worden geassimileerd, en niet direct de terugstrooiingsmetingen. Dit vanwege het feit dat de onzekerheid in de interpretatie van de scatterometer, het best is uit te drukken als een fout in de wind. De projectie van deze fout op de microgolfmetingen is niet-lineair, en daarmee tamelijk moeilijk te verwerken binnen de context van meteorologische variationele gegevensassimilatie. Assimilatie van de dubbelzinnige wind daarentegen is tamelijk recht toe recht aan. De scatterometermetingen leiden tot een duidelijk betere analyse en korte-termijn voorspelling van het windveld boven zee. De bedekking is echter zodanig dat andere windwaarnemingen nog lang een zeer welkome aanvulling zullen zijn. Nieuwe Amerikaanse scatterometers met een grotere bedekking zijn in ontwikkeling (met name QuikSCAT en SeaWinds). Vanwege hun andere geometrie en golflengte is echter eerst ontwikkelwerk nodig om tot een gedegen interpretatie te komen. De in dit proefschrift beschreven methodologie kan een belangrijke rol spelen in de interpretatie van de gegevens van deze scatterometers. De volgende generatie Europese scatterometers (ASCAT genoemd) heeft een?SAMENVATTING xi grote bedekking en de microgolflengte en meetgeometrie van de ERS scatterometers. Hiermee zijn we op termijn verzekerd van een goed scatterometer wind product.?SAMENVATTING xii

A revision of the tribe Planitorini van Achterberg (Hymenoptera, Braconidae, Euphorinae), with description of a new genus from Australia.

PubMed

van Achterberg, Cornelis; Quicke, Donald L J; Boring, C Andrew

2017-01-01

The tribe Planitorini van Achterberg (Hymenoptera: Braconidae: Euphorinae) is revised. One new genus Paramannokeraia gen. n. (type species: P. gibsoni sp. n. ) and five new species from Australia are described and illustrated: Mannokeraia albipalpis van Achterberg, sp. n. , M. nigrita van Achterberg, sp. n. , M. punctata van Achterberg, sp. n. , Paramannokeraia gibsoni van Achterberg & Quicke, sp. n. and P. juliae van Achterberg, sp. n. The tribe Mannokeraiini van Achterberg, 1995, is synonymized with the tribe Planitorini ( syn. n. ).

A revision of the tribe Planitorini van Achterberg (Hymenoptera, Braconidae, Euphorinae), with description of a new genus from Australia

PubMed Central

van Achterberg, Cornelis; Quicke, Donald L.J.; Boring, C. Andrew

2017-01-01

Abstract The tribe Planitorini van Achterberg (Hymenoptera: Braconidae: Euphorinae) is revised. One new genus Paramannokeraia gen. n. (type species: P. gibsoni sp. n.) and five new species from Australia are described and illustrated: Mannokeraia albipalpis van Achterberg, sp. n., M. nigrita van Achterberg, sp. n., M. punctata van Achterberg, sp. n., Paramannokeraia gibsoni van Achterberg & Quicke, sp. n. and P. juliae van Achterberg, sp. n. The tribe Mannokeraiini van Achterberg, 1995, is synonymized with the tribe Planitorini (syn. n.). PMID:29290713

Consequences of the Introduction of Insensitive Munitions on Safety, Collateral Damage and Operations (consequenties van de invoering van mkm-munitie op veiligheid, gevolgschade en (internationaal) opereren

DTIC Science & Technology

2006-06-01

van de werkzaamheden In dit rapport worden de gevolgen van initiatie van munitie door een ongewilde externe stimulus beschouwd aan de hand van reele...operationele scenario’s. Dit wordt vergeleken met de gevolgen in dezelfde scenario’s, waarin gebruik is gemaakt van Minder Kwetsbare Munitie (MKM). Naast...de historie van MKM wordt uitgelegd wat Inleiding of terroristische activiteiten, maar ook door MKM is. Vervolgens worden de gevolgen Munitie en de

Genomic and expression analysis of the vanG-like gene cluster of Clostridium difficile.

PubMed

Peltier, Johann; Courtin, Pascal; El Meouche, Imane; Catel-Ferreira, Manuella; Chapot-Chartier, Marie-Pierre; Lemée, Ludovic; Pons, Jean-Louis

2013-07-01

Primary antibiotic treatment of Clostridium difficile intestinal diseases requires metronidazole or vancomycin therapy. A cluster of genes homologous to enterococcal glycopeptides resistance vanG genes was found in the genome of C. difficile 630, although this strain remains sensitive to vancomycin. This vanG-like gene cluster was found to consist of five ORFs: the regulatory region consisting of vanR and vanS and the effector region consisting of vanG, vanXY and vanT. We found that 57 out of 83 C. difficile strains, representative of the main lineages of the species, harbour this vanG-like cluster. The cluster is expressed as an operon and, when present, is found at the same genomic location in all strains. The vanG, vanXY and vanT homologues in C. difficile 630 are co-transcribed and expressed to a low level throughout the growth phases in the absence of vancomycin. Conversely, the expression of these genes is strongly induced in the presence of subinhibitory concentrations of vancomycin, indicating that the vanG-like operon is functional at the transcriptional level in C. difficile. Hydrophilic interaction liquid chromatography (HILIC-HPLC) and MS analysis of cytoplasmic peptidoglycan precursors of C. difficile 630 grown without vancomycin revealed the exclusive presence of a UDP-MurNAc-pentapeptide with an alanine at the C terminus. UDP-MurNAc-pentapeptide [d-Ala] was also the only peptidoglycan precursor detected in C. difficile grown in the presence of vancomycin, corroborating the lack of vancomycin resistance. Peptidoglycan structures of a vanG-like mutant strain and of a strain lacking the vanG-like cluster did not differ from the C. difficile 630 strain, indicating that the vanG-like cluster also has no impact on cell-wall composition.

Application of atomic force microscopy to microbial surfaces: from reconstituted cell surface layers to living cells.

PubMed

Dufrêne, Y F

2001-02-01

The application of atomic force microscopy (AFM) to probe the ultrastructure and physical properties of microbial cell surfaces is reviewed. The unique capabilities of AFM can be summarized as follows: imaging surface topography with (sub)nanometer lateral resolution; examining biological specimens under physiological conditions; measuring local properties and interaction forces. AFM is being used increasingly for: (i) visualizing the surface ultrastructure of microbial cell surface layers, including bacterial S-layers, purple membranes, porin OmpF crystals and fungal rodlet layers; (ii) monitoring conformational changes of individual membrane proteins; (iii) examining the morphology of bacterial biofilms, (iv) revealing the nanoscale structure of living microbial cells, including fungi, yeasts and bacteria, (v) mapping interaction forces at microbial surfaces, such as van der Waals and electrostatic forces, solvation forces, and steric/bridging forces; and (vi) probing the local mechanical properties of cell surface layers and of single cells.

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

Dalvit, Diego; Messina, Riccardo; Maia Neto, Paulo

We develop the scattering approach for the dispersive force on a ground state atom on top of a corrugated surface. We present explicit results to first order in the corrugation amplitude. A variety of analytical results are derived in different limiting cases, including the van der Waals and Casimir-Polder regimes. We compute numerically the exact first-order dispersive potential for arbitrary separation distances and corrugation wavelengths, for a Rubidium atom on top of a silicon or gold corrugated surface. We consider in detail the correction to the proximity force approximation, and present a very simple approximation algorithm for computing the potential.

A new species of antipatharian coral (Cnidaria: Anthozoa: Antipatharia: Schizopathidae) from the Pacific coast of Costa Rica

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

Opresko, Dennis M; Breedy, Odalisca

A new species of black coral, Aphanipathes colombiana (Cnidaria:Antipatharia) from the Caribbean coast of Colombia is described. The species forms small flabellate colonies with anisomorphic polypar spines. It is morphologically similar to the western Atlantic species A. thyoides (Pourtales) but its hypostomal polypar spines are not reduced in size. The new species also resembles the Indo-Pacific species A. reticulata van Pesch but it has smooth-surfaced polypar spines, whereas in A. reticulata these spines have small tubercles on their surface

Dynamics of a Sonoluminescing Bubble in Sulfuric Acid

NASA Astrophysics Data System (ADS)

Hopkins, Stephen D.; Putterman, Seth J.; Kappus, Brian A.; Suslick, Kenneth S.; Camara, Carlos G.

2005-12-01

The spectral shape and observed sonoluminescence emission from Xe bubbles in concentrated sulfuric acid is consistent only with blackbody emission from a spherical surface that fills the bubble. The interior of the observed 7000 K blackbody must be at least 4 times hotter than the emitting surface in order that the equilibrium light-matter interaction length be smaller than the radius. Bright emission is correlated with long emission times (˜10ns), sharp thresholds, unstable translational motion, and implosions that are sufficiently weak that contributions from the van der Waals hard core are small.

Dynamics of a sonoluminescing bubble in sulfuric acid.

PubMed

Hopkins, Stephen D; Putterman, Seth J; Kappus, Brian A; Suslick, Kenneth S; Camara, Carlos G

2005-12-16

The spectral shape and observed sonoluminescence emission from Xe bubbles in concentrated sulfuric acid is consistent only with blackbody emission from a spherical surface that fills the bubble. The interior of the observed 7000 K blackbody must be at least 4 times hotter than the emitting surface in order that the equilibrium light-matter interaction length be smaller than the radius. Bright emission is correlated with long emission times (approximately 10 ns), sharp thresholds, unstable translational motion, and implosions that are sufficiently weak that contributions from the van der Waals hard core are small.

Van Nuys, California. Limited Surface Observations Climatic Summary ’LISOCS.’ Parts A-F.

DTIC Science & Technology

1987-08-04

BRANCl6 PERCENTAGE FREQUeNCy OF OCCURRENCE OF SURFACE WIND DIRECTION VERSUS WINo SPEED USAFETAC FRO4 HOURLY OBSEqVATION’ AIR WATHER SERVICE/MAC STATION...O8SfPVATI0NS5 AIR WATHER 9R8V1C1/M9C STATION NUMPEP: ?;22886 STATION 4ARE: VA4 NUYS CA 1"ILI OF ’IFcip5 6I1O 808161~~~~~~ A08 N .[C973 .qOC .F .EL .IV .[ib .V

Engineering the Charge Transfer in all 2D Graphene-Nanoplatelets Heterostructure Photodetectors

PubMed Central

Robin, A.; Lhuillier, E.; Xu, X. Z.; Ithurria, S.; Aubin, H.; Ouerghi, A.; Dubertret, B.

2016-01-01

Two dimensional layered (i.e. van der Waals) heterostructures open up great prospects, especially in photodetector applications. In this context, the control of the charge transfer between the constituting layers is of crucial importance. Compared to bulk or 0D system, 2D materials are characterized by a large exciton binding energy (0.1–1 eV) which considerably affects the magnitude of the charge transfer. Here we investigate a model system made from colloidal 2D CdSe nanoplatelets and epitaxial graphene in a phototransistor configuration. We demonstrate that using a heterostructured layered material, we can tune the magnitude and the direction (i.e. electron or hole) of the charge transfer. We further evidence that graphene functionalization by nanocrystals only leads to a limited change in the magnitude of the 1/f noise. These results draw some new directions to design van der Waals heterostructures with enhanced optoelectronic properties. PMID:27143413

A semi-floating gate memory based on van der Waals heterostructures for quasi-non-volatile applications

NASA Astrophysics Data System (ADS)

Liu, Chunsen; Yan, Xiao; Song, Xiongfei; Ding, Shijin; Zhang, David Wei; Zhou, Peng

2018-05-01

As conventional circuits based on field-effect transistors are approaching their physical limits due to quantum phenomena, semi-floating gate transistors have emerged as an alternative ultrafast and silicon-compatible technology. Here, we show a quasi-non-volatile memory featuring a semi-floating gate architecture with band-engineered van der Waals heterostructures. This two-dimensional semi-floating gate memory demonstrates 156 times longer refresh time with respect to that of dynamic random access memory and ultrahigh-speed writing operations on nanosecond timescales. The semi-floating gate architecture greatly enhances the writing operation performance and is approximately 106 times faster than other memories based on two-dimensional materials. The demonstrated characteristics suggest that the quasi-non-volatile memory has the potential to bridge the gap between volatile and non-volatile memory technologies and decrease the power consumption required for frequent refresh operations, enabling a high-speed and low-power random access memory.

Giant tunneling magnetoresistance in spin-filter van der Waals heterostructures

DOE PAGES

Song, Tiancheng; Cai, Xinghan; Tu, Matisse Wei-Yuan; ...

2018-05-03

Magnetic multilayer devices that exploit magnetoresistance are the backbone of magnetic sensing and data storage technologies. Here, we report multiple-spin-filter magnetic tunnel junctions (sf-MTJs) based on van der Waals (vdW) heterostructures in which atomically thin chromium triiodide (CrI3) acts as a spin-filter tunnel barrier sandwiched between graphene contacts. We demonstrate tunneling magnetoresistance which is drastically enhanced with increasing CrI 3 layer thickness, reaching a record 19,000% for magnetic multilayer structures using four-layer sf-MTJs at low temperatures. Using magnetic circular dichroism measurements, we attribute these effects to the intrinsic layer-by-layer antiferromagnetic ordering of the atomically thin CrI 3. In conclusion, ourmore » work reveals the possibility to push magnetic information storage to the atomically thin limit and highlights CrI 3 as a superlative magnetic tunnel barrier for vdW heterostructure spintronic devices.« less

Computational Investigation of Graphene-Carbon Nanotube-Polymer Composite

NASA Astrophysics Data System (ADS)

Jha, Sanjiv; Roth, Michael; Todde, Guido; Subramanian, Gopinath; Shukla, Manoj; Univ of Southern Mississippi Collaboration; US Army Engineer Research; Development Center 3909 Halls Ferry Road Vicksburg, MS 39180, USA Collaboration

Graphene is a single atom thick two dimensional carbon sheet where sp2 -hybridized carbon atoms are arranged in a honeycomb structure. The functionalization of graphene and carbon nanotubes (CNTs) with polymer is a route for developing high performance nanocomposite materials. We study the interfacial interactions among graphene, CNT, and Nylon 6 polymer using computational methods based on density functional theory (DFT) and empirical force-field. Our DFT calculations are carried out using Quantum-ESPRESSO electronic structure code with van der Waals functional (vdW-DF2), whereas the empirical calculations are performed using LAMMPS with the COMPASS force-field. Our results demonstrated that the interactions between (8,8) CNT and graphene, and between CNT/graphene and Nylon 6 consist mostly of van der Waals type. The computed Young's moduli indicated that the mechanical properties of carbon nanostructures are enhanced by their interactions with polymer. The presence of Stone-Wales (SW) defects lowered the Young's moduli of carbon nanostructures.

Giant tunneling magnetoresistance in spin-filter van der Waals heterostructures

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

Song, Tiancheng; Cai, Xinghan; Tu, Matisse Wei-Yuan

Magnetic multilayer devices that exploit magnetoresistance are the backbone of magnetic sensing and data storage technologies. Here, we report multiple-spin-filter magnetic tunnel junctions (sf-MTJs) based on van der Waals (vdW) heterostructures in which atomically thin chromium triiodide (CrI3) acts as a spin-filter tunnel barrier sandwiched between graphene contacts. We demonstrate tunneling magnetoresistance which is drastically enhanced with increasing CrI 3 layer thickness, reaching a record 19,000% for magnetic multilayer structures using four-layer sf-MTJs at low temperatures. Using magnetic circular dichroism measurements, we attribute these effects to the intrinsic layer-by-layer antiferromagnetic ordering of the atomically thin CrI 3. In conclusion, ourmore » work reveals the possibility to push magnetic information storage to the atomically thin limit and highlights CrI 3 as a superlative magnetic tunnel barrier for vdW heterostructure spintronic devices.« less

Excitons in one-dimensional van der Waals materials: Sb2S3 nanoribbons

NASA Astrophysics Data System (ADS)

Caruso, Fabio; Filip, Marina R.; Giustino, Feliciano

2015-09-01

Antimony sulphide Sb2S3 has emerged as a promising material for a variety of energy applications ranging from solar cells to thermoelectrics and solid-state batteries. The most distinctive feature of Sb2S3 is its crystal structure, which consists of parallel 1-nm-wide ribbons held together by weak van der Waals forces. This structure clearly suggests that it should be possible to isolate individual Sb2S3 ribbons using micromechanical or liquid-phase exfoliation techniques. However, it is not clear yet how to identify the ribbons postexfoliation using standard optical probes. Using state-of-the-art first-principles calculations based on many-body perturbation theory, here we show that individual ribbons of Sb2S3 carry optical signatures clearly distinct from those of bulk Sb2S3 . In particular, we find a large blueshift of the optical absorption edge (from 1.38 to 2.30 eV) resulting from the interplay between a reduced screening and the formation of bound excitons. In addition, we observe a transition from an indirect band gap to a direct gap, suggesting an enhanced photoluminescence in the green. These unique fingerprints will enable extending the research on van der Waals materials to the case of one-dimensional chalchogenides.

Variation of Radiation Belt Content Indices and total electron energy During Magnetic Storms Based On Van Allen Probe Observations

NASA Astrophysics Data System (ADS)

Xiong, Y.; Xie, L.; Chen, L.; Pu, Z.

2017-12-01

We investigate the variability of the RBC indices and total electron energy for varying energies within outer belt during 42 isolate magnetic storms based on the electron flux data from MagEIS and REPT onboard Van Allen Probe-A spacecraft. Van Allan Probes travel throughout the entire radiation belt twice during each orbit, providing an excellent opportunity to measure the electron's pitch angle distributions near the magnetic equatorial plane which is essential to calculate the RBC index accurately. Instead of assuming an isotropic electron pitch angle distribution which is widely used in previous studies, we develop a new and reliable technique to infer the equatorial pitch angle distributions based on the off-equator measurements. The statistic results show that the total electron energy in outer belt increase in 80% storms and has a positive correlation with median value of AE during recovery phase and minimum -Dst. The possibility of observing RBC depletion increase at high energies. The upper limit energy of RBC enhancement has a positive correlation with median value of AE and Vsw during recovery phase and a negative correlation with median value of Nsw during storm, which is consist of the balance of acceleration by chorus waves and loss by EMIC waves.

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface

DOE PAGES

Hiebel, Fanny; Shong, Bonggeun; Chen, Wei; ...

2016-10-12

Weak inter-adsorbate interactions are shown to play a crucial role in determining surface structure, with major implications for its catalytic reactivity. This is exemplified here in the case of acetate bound to Au(110), where the small extra energy of the van der Waals interactions among the surface-bound groups drives massive restructuring of the underlying Au. Acetate is a key intermediate in electro-oxidation of CO 2 and a poison in partial oxidation reactions. Metal atom migration originates at surface defects and is likely facilitated by weakened Au–Au interactions due to bonding with the acetate. Even though the acetate is a relativelymore » small molecule, weak intermolecular interaction provides the energy required for molecular self-assembly and reorganization of the metal surface.« less

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface

PubMed Central

Hiebel, Fanny; Shong, Bonggeun; Chen, Wei; Madix, Robert J.; Kaxiras, Efthimios; Friend, Cynthia M.

2016-01-01

Weak inter-adsorbate interactions are shown to play a crucial role in determining surface structure, with major implications for its catalytic reactivity. This is exemplified here in the case of acetate bound to Au(110), where the small extra energy of the van der Waals interactions among the surface-bound groups drives massive restructuring of the underlying Au. Acetate is a key intermediate in electro-oxidation of CO2 and a poison in partial oxidation reactions. Metal atom migration originates at surface defects and is likely facilitated by weakened Au–Au interactions due to bonding with the acetate. Even though the acetate is a relatively small molecule, weak intermolecular interaction provides the energy required for molecular self-assembly and reorganization of the metal surface. PMID:27731407

The adsorption of CH3 and C6H6 on corundum-type sesquioxides: The role of van der Waals interactions

NASA Astrophysics Data System (ADS)

Dabaghmanesh, Samira; Partoens, Bart; Neyts, Erik

Van der Waals (vdW) interactions play an important role in the adsorption of atoms and molecules on the surface of solids. This role becomes more significant whenever the interaction between the adsorbate and surface is physisorption. Thanks to recent developments in density functional theory (DFT), we are now able to employ different vdW methods that helps us to account for the long-range vdW forces. However, the choice of the most efficient vdW functional for different materials is still an open question. In our study, we examine different vdW approaches to compute bulk and molecular adsorption properties of M2O3 oxides (M: Cr, Fe, and Al) as well-known examples of the corundum family. For the bulk properties, we compare our results for the heat of formation, cohesive energy, lattice parameters and bond distances as obtained using the different vdW functionals and available experimental data. Next we compute the adsorption energies of the benzene molecule (as an example of physisorption) and CH3 (as an example of chemisorption) on top of the (0001) M-terminated and MO-terminated surfaces. Calculating the vdW contributions into the adsorption energies, we find that the vdW functionals play important role not just in the weak adsorptions but even in strong adsorption.

FY04 LDRD Final Report: Interaction of Viruses with Membranes and Soil Materials

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

Schaldach, C M

2005-02-08

The influence of ionic strength on the electrostatic interaction of viruses with environmentally relevant surfaces was determined for three viruses, MS2, Q{beta} and Norwalk. The environmental surface is modeled as charged Gouy-Chapman plane with and without a finite atomistic region (patch) of opposite charge. The virus is modeled as a particle comprised of ionizable amino acid residues in a shell surrounding a spherical RNA core of negative charge, these charges being compensated for by a Coulomb screening due to intercalated ions. Surface potential calculations for each of the viruses show excellent agreement with electrophoretic mobility and zeta potential measurements asmore » a function of pH. The results indicate that the electrostatic interaction between the virus and the planar surface, mitigated by the ionic strength of the solute, is dependent upon the spatial distribution of the amino acid residues in the different viruses. Specifically, the order of interaction energies with the patch (MS2 greatest at 5 mM; Norwalk greatest at 20 mM) is dependent upon the ionic strength of the fluid as a direct result of the viral coat amino acid distributions. We have developed an atomistic-scale method of calculation of the binding energy of viruses to surfaces including electrostatic, van der Waals, electron-overlap repulsion, surface charge polarization (images), and hydrophobic effects. The surface is treated as a Gouy-Chapman plane allowing inclusion of pH and ionic strength effects on the electrostatic potential at each amino acid charge. Van der Waals parameters are obtained from the DREIDING force field and from Hamaker constant measurements. We applied this method to the calculation of the Cowpea Mosaic Virus (CPMV), a negatively charged virus at a pH of 7.0, and find that the viral-gold surface interaction is very long range for both signs of surface potential, a result due to the electrostatic forces. For a negative (Au) surface potential of -0.05 volts, a nearly 4 eV barrier must be overcome to reach 1 nm from the surface.« less

A first-principles study of hydrogen storage capacity based on Li-Na-decorated silicene.

PubMed

Sheng, Zhe; Wu, Shujing; Dai, Xianying; Zhao, Tianlong; Hao, Yue

2018-05-23

Surface decoration with alkali metal adatoms has been predicted to be promising for silicene to obtain high hydrogen storage capacity. Herein, we performed a detailed study of the hydrogen storage properties of Li and Na co-decorated silicene (Li-Na-decorated silicene) based on first-principles calculations using van der Waals correction. The hydrogen adsorption behaviors, including the adsorption order, the maximum capacity, and the corresponding mechanism were analyzed in detail. Our calculations show that up to three hydrogen molecules can firmly bind to each Li atom and six for each Na atom, respectively. The hydrogen storage capacity is estimated to be as high as 6.65 wt% with a desirable average adsorption energy of 0.29 eV/H2. It is confirmed that both the charge-induced electrostatic interaction and the orbital hybridizations play a great role in hydrogen storage. Our results may enhance our fundamental understanding of the hydrogen storage mechanism, which is of great importance for the practical application of Li-Na-decorated silicene in hydrogen storage.

Sb2Te3 and Its Superlattices: Optimization by Statistical Design.

PubMed

Behera, Jitendra K; Zhou, Xilin; Ranjan, Alok; Simpson, Robert E

2018-05-02

The objective of this work is to demonstrate the usefulness of fractional factorial design for optimizing the crystal quality of chalcogenide van der Waals (vdW) crystals. We statistically analyze the growth parameters of highly c axis oriented Sb 2 Te 3 crystals and Sb 2 Te 3 -GeTe phase change vdW heterostructured superlattices. The statistical significance of the growth parameters of temperature, pressure, power, buffer materials, and buffer layer thickness was found by fractional factorial design and response surface analysis. Temperature, pressure, power, and their second-order interactions are the major factors that significantly influence the quality of the crystals. Additionally, using tungsten rather than molybdenum as a buffer layer significantly enhances the crystal quality. Fractional factorial design minimizes the number of experiments that are necessary to find the optimal growth conditions, resulting in an order of magnitude improvement in the crystal quality. We highlight that statistical design of experiment methods, which is more commonly used in product design, should be considered more broadly by those designing and optimizing materials.

Visualising higher order Brillouin zones with applications

NASA Astrophysics Data System (ADS)

Andrew, R. C.; Salagaram, T.; Chetty, N.

2017-05-01

A key concept in material science is the relationship between the Bravais lattice, the reciprocal lattice and the resulting Brillouin zones (BZ). These zones are often complicated shapes that are hard to construct and visualise without the use of sophisticated software, even by professional scientists. We have used a simple sorting algorithm to construct BZ of any order for a chosen Bravais lattice that is easy to implement in any scientific programming language. The resulting zones can then be visualised using freely available plotting software. This method has pedagogical value for upper-level undergraduate students since, along with other computational methods, it can be used to illustrate how constant-energy surfaces combine with these zones to create van Hove singularities in the density of states. In this paper we apply our algorithm along with the empirical pseudopotential method and the 2D equivalent of the tetrahedron method to show how they can be used in a simple software project to investigate this interaction for a 2D crystal. This project not only enhances students’ fundamental understanding of the principles involved but also improves transferable coding skills.

Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

PubMed

Xiao, Li; Luo, Ray

2017-12-07

We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

NASA Astrophysics Data System (ADS)

Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

2014-04-01

The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

Van Allen Probe Observations of Chorus Wave Activity, Source and Seed electrons, and the Radiation Belt Response During ICME and CIR Storms

NASA Astrophysics Data System (ADS)

Bingham, S.; Mouikis, C.; Kistler, L. M.; Farrugia, C. J.; Paulson, K. W.; Huang, C. L.; Boyd, A. J.; Spence, H. E.; Kletzing, C.

2017-12-01

Whistler mode chorus waves are electromagnetic waves that have been shown to be a major contributor to enhancements in the outer radiation belt during geomagnetic storms. The temperature anisotropy of source electrons (10s of keV) provides the free energy for chorus waves, which can accelerate sub-relativistic seed electrons (100s of keV) to relativistic energies. This study uses Van Allen Probe observations to examine the excitation and plasma conditions associated with chorus wave observations, the development of the seed population, and the outer radiation belt response in the inner magnetosphere, for 25 ICME and 35 CIR storms. Plasma data from the Helium Oxygen Proton Electron (HOPE) instrument and magnetic field measurements from the Electric and Magnetic Field Instrument Suite and Integrated Science (EMFISIS) are used to identify chorus wave activity and to model a linear theory based proxy for chorus wave growth. A superposed epoch analysis shows a peak of chorus wave power on the dawnside during the storm main phase that spreads towards noon during the storm recovery phase. According to the linear theory results, this wave activity is driven by the enhanced convection driving plasma sheet electrons across the dayside. Both ICME and CIR storms show comparable levels of wave growth. Plasma data from the Magnetic Electron Ion Spectrometer (MagEIS) and the Relativistic Electron Proton Telescope (REPT) are used to observe the seed and relativistic electrons. A superposed epoch analysis of seed and relativistic electrons vs. L shows radiation belt enhancements with much greater frequency in the ICME storms, coinciding with a much stronger and earlier seed electron enhancement in the ICME storms.

Effects of oxygen plasma etching on Sb{sub 2}Te{sub 3} explored by torque detected quantum oscillations

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

Yan, Yuan, E-mail: yuan.yan@pi1.physik.uni-stuttgart.de, E-mail: martin.dressel@pi1.physik.uni-stuttgart.de; Heintze, Eric; Pracht, Uwe S.

2016-04-25

De Haas–van Alphen measurements evidence that oxygen plasma etching strongly affects the properties of the three-dimensional topological insulator Sb{sub 2}Te{sub 3}. The quantum oscillations in magnetization down to low temperature (T ≥ 2 K) and high magnetic field (B ≤ 7 T) have been systematically investigated using a high-sensitive cantilever torque magnetometer. The effective mass and the oscillation frequency obtained from de Haas–van Alphen measurements first increase and then decrease as the oxygen plasma etching time increases from 0 to 12 min, corresponding to an up- and down-shift of the Dirac point. We establish the cantilever torque magnetometer as a powerful contactless tool to investigate themore » oxygen sensitivity of the surface state in topological insulators.« less

Fermi surfaces of the pyrite-type cubic AuSb2 compared with split Fermi surfaces of the ullmannite-type cubic chiral NiSbS and PdBiSe

NASA Astrophysics Data System (ADS)

Nishimura, K.; Kakihana, M.; Nakamura, A.; Aoki, D.; Harima, H.; Hedo, M.; Nakama, T.; Ōnuki, Y.

2018-05-01

We grew high-quality single crystals of AuSb2 with the pyrite (FeS2)-type cubic structure by the Bridgman method and studied the Fermi surface properties by the de Haas-van Alphen (dHvA) experiment and the full potential LAPW band calculation. The Fermi surfaces of AuSb2 are found to be similar to those of NiSbS and PdBiSe with the ullmannite (NiSbS)-type cubic chiral structure because the crystal structures are similar each other and the number of valence electrons is the same between two different compounds. Note that each Fermi surface splits into two Fermi surfaces in NiSbS and PdBiSe, reflecting the non-centrosymmetric crystal structure.

Inelastic processes in atomic collisions involving ground state and laser-prepared atoms

NASA Astrophysics Data System (ADS)

Planje, Willem Gilles

1999-11-01

In dit proefschrift worden experimenten beschreven waarbij ionen of atomen met een bepaalde snelheid op een ensemble van doelwitatomen worden gericht. Wanneer twee deeltjes elkaar voldoende genaderd hebben, vindt er wissel- werking plaats waarbij allerlei processen kunnen optreden. Deze processen resulteren in specieke eindproducten. Kennis over de interactie tussen twee botsingspartners wordt verkregen door te bekijken welke eindproducten ontstaan, en in welke mate. Een belangrijke grootheid die van invloed is op mogelijke processen is de onderlinge snelheid van de twee kernen, oftewel de botsingssnelheid. Wanneer de botsingssnelheid voldoende klein is dan kunnen de verschillende reactiemechanismen zowel kwalitatief als kwanti- tatief vaak goed voorspeld worden door het systeem te beschouwen als een kort-stondig molecuul, opgebouwd uit de twee botsende deeltjes. De ver- schillende processen die kunnen optreden worden gekwaliceerd afhankelijk van de vorming van bepaalde eindproducten. Ruwweg de volgende indeling kan gemaakt worden: 1. de interne structuur van de eindproducten zijn identiek aan die van de beginproducten. We spreken dan van een elastische botsing. 2. e en van de deeltjes of beiden worden in een aangeslagen toestand ge- bracht (of ge¨oniseerd). Dit zijn processen waarbij de herschikte elek- tronen zich bij de oorspronkelijke kern bevinden. We spreken dan van excitatie of ionisatie. 3. e en of meerdere elektronen bevinden zich bij de andere kern na de botsing (eventueel in aangeslagen toestand). We spreken dan van elek- tronenoverdracht. In het eerste deel van deze dissertatie worden botsingsexperimenten tussen heliumionen en natriumatomen beschreven waarbij het proces van elek- tronenoverdracht wordt onderzocht. Bij dit mechanisme is het buitenste 117?Samenvatting natriumelektron betrokken. Deze kan relatief gemakkelijk `overspringen' naar het heliumion wanneer deze zich dicht in de buurt van het natrium- atoom bevindt. Het elektron kan hierbij een bepaalde (aangeslagen) toe- stand bezetten. Wij meten de bezetting van de heliumtoestanden die onder uitzending van XUV licht ( ? 58 nm) vervallen naar de heliumgrondtoe- stand. Door de lichtintensiteit te meten onderzoeken we de mate van elek- tronenoverdracht naar een selecte groep van singlet helium`eind'toestanden, namelijk He(1s2p), He(1s3s), He(1s3p) en He(1s3d). In een reactie- vergelijking ziet het mechanisme er als volgt uit: He + (1s) + ( Na(3s) Na(3p) e- -! He + Na + -! He(1s 2 ) +h(58 nm) + Na + Het experiment kent een extra dimensie door het feit dat het, in beginsel bol- symmetrische, natriumatoom een bepaalde ruimtelijk uitlijning kan worden meegegeven. Met behulp van laserlicht van een specieke frequentie en po- larisatie, wordt het buitenste natriumelektron in een aangeslagen p toestand gebracht. Het aanslaan naar deze toestand heeft als gevolg dat het valentie- elektron zich op grotere afstand van zijn kern bevindt dan voorheen. Daar- naast kan, afhankelijk van de gebruikte laserpolarisatie, het buitenste elek- tron zich nu rond de natriumkern bewegen volgens een bepaalde anisotrope verdeling, de bolsymmetrie is doorbroken. De eecten van de excitatie en ruimtelijk verdeling van dit natriumelektron op het proces van elektronen- overdracht zijn onderzocht voor botsingsenergie¨en vari¨erend van 0.5 keV tot 6.0 keV. De metingen laten zien dat het eect van laserexcitatie een bezettingstoe- name van de beschouwde singlet heliumtoestanden betekent, ongeacht de uitlijning van het natrium 3p elektron. Dit is simpelweg te begrijpen uit het feit dat het 3p natrium elektron minder sterk gebonden is en elektro- nenoverdracht makkelijker gaat. Daarnaast is de uitlijning van het aanges- lagen elektron van invloed op de elektronenoverdracht. De resultaten zijn vergeleken met berekeningen van S.E. Nielsen en T.H. Rod [13], die de elek- tronoverdracht beschrijven in een model waarbij het betrokken elektron zich beweegt in bepaalde eectieve potentiaalvelden. De goede overeenkomsten van onze metingen met de berekeningen rechtvaardigen de theoretische be- nadering van Nielsen en Rod. 118?Samenvatting In het tweede gedeelte van het proefschrift worden botsingen beschouwd tussen helium- en neonatomen. Hierbij wordt nu niet gekeken naar bots- ingsproducten die zich manifesteren door bepaald licht uit te zenden, maar een elektron emitteren met een bepaalde energie. Verschillende soorten `eind'producten kunnen elektronen uitzenden, waaronder de negatieve ion- toestanden. Het elektronenspectrum, gemeten voor dit botsingssysteem, vertoont twee pieken die het spectrum domineren bij 16.2 eV en 19.4 eV voor verschillende botsingsenergie¨en tussen de 0.35 keV en 6.0 keV. Deze piekstructuren wijzen op de vorming van de kort-levende, negatieve iontoe- standen Ne-(2p 5 3s 2 ) en He-(1s2s 2 ) ten gevolge van de overdracht van e en elektron: He 0 + Ne 0 -! He-(1s2s 2 ) +Ne + (2p 5 ) 3 10- 14 s -! He 0 (1s 2 ) +Ne + + e- (19.37 eV) He 0 + Ne 0 -! He + (1s) +Ne-(2p 5 3s 2 ) 2:5 10- 13 s -! He + (1s) +Ne 0 (2p 6 ) +e- (16.15 eV) De meetresultaten vertonen een fenomeen waarbij de bezettingen van de negatieve iontoestanden een oscillerend gedrag vertonen als functie van de botsingssnelheid. Dit duidt op interferentie tussen de twee bijna-ontaarde moleculaire toestanden [He- + Ne + ] en[He + + Ne-]. Het is echter zeer op- merkelijk dat deze oscillatie wordt waargenomen in een experiment als deze, waarin de uitgezonden elektronen worden gemeten ongeacht de afbuighoek van het heliumatoom. Dit impliceert een speciek aanslagmechanisme van de moleculaire negatieve iontoestanden. Nader beschouwing van het bots- ingssysteem laat zien dat het instantane molecuul twee overgangen moet ondergaan voordat de negatieve iontoestanden gevormd worden. Als gevolg hiervan is de snelheid waarmee het negatieve en positieve ion uit elkaar be- wegen nagenoeg onafhankelijk van de afbuighoek van het helium projectiel en is oscillatie mogelijk waarneembaar. De wisselwerking tussen de twee beschouwde moleculaire toestanden impliceert gecorreleerde overdracht van twee elektronen: He- + Ne + 2e- ! He + + Ne- Door het quasi-resonante systeem als resonant te beschouwen kan het fenomeen kwalitatief goed verklaard worden. 119?Samenvatting Inhet laatstedeelwordt de bevolkingvanauto¨oniserende natriumtoestanden bekeken in He +=0 + Na botsingen. In tegenstelling tot de voorgaande exper- imenten waarin elektronenoverdracht beschouwd werd, betreft het hier een excitatiemechanisme. De beschouwde `eind'producten, i.e. de auto¨oniserende natriumtoestanden, bestaan in het algemeen kort en gaan over naar een stabiele iontoestand onder uitzending van een elektron met een toestands- karakteristieke kinetische energie. Door de elektronenspectra te meten bij verschillende botsingsenergie¨en, wordt de bezetting van de auto¨oniserende toestanden onderzocht. Ook hier wordt het eect van laserexcitatie en laser- polarisatie van het natriumatoom op de vorming van deze toestanden, en de mate waarin, bekeken. De metingen laten zien dat zowel in He + -Na als in He 0 -Na botsingen de invloed van de ruimtelijk uitlijning van het buitenste natriumelektron op de elektronenspectra nihil is. Dit impliceert dat het betrokken 3p elektron hoofdzakelijk een passieve rol speelt in de vorming van auto¨oniserende toe- standen: het blijft hoofdzakelijk de 3p toestand bezetten als een `toeschouwer' zonder een overgang te maken naar een andere toestand. Dit wordt boven- dien bevestigd door het feit dat wanneer een fractie natriumatomen aange- slagen wordt naar de p toestand dit een even grote reductie betekent van onder meer de populatie van de auto¨oniserende toestand Na(2p 5 3s 2 ). De verwachte grote toename van Na(2p 5 3p 2 ) toestanden, in geval van Na(3p) doelwitten, is niet waargenomen. 120?121?122

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

PubMed

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.

The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

NASA Astrophysics Data System (ADS)

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-01

The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

PubMed

Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

2010-06-07

The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

A corrected model for static and dynamic electromechanical instability of narrow nanotweezers: Incorporation of size effect, surface layer and finite dimensions

NASA Astrophysics Data System (ADS)

Koochi, Ali; Hosseini-Toudeshky, Hossein; Abadyan, Mohamadreza

2018-03-01

Herein, a corrected theoretical model is proposed for modeling the static and dynamic behavior of electrostatically actuated narrow-width nanotweezers considering the correction due to finite dimensions, size dependency and surface energy. The Gurtin-Murdoch surface elasticity in conjunction with the modified couple stress theory is employed to consider the coupling effect of surface stresses and size phenomenon. In addition, the model accounts for the external force corrections by incorporating the impact of narrow width on the distribution of Casimir attraction, van der Waals (vdW) force and the fringing field effect. The proposed model is beneficial for the precise modeling of the narrow nanotweezers in nano-scale.

Method and Apparatus for the Quantification of Particulate Adhesion Forces on Various Substrates

NASA Technical Reports Server (NTRS)

Wohl, Christopher J.; Atkins, Brad M.; Connell, John W.

2011-01-01

Mitigation strategies for lunar dust adhesion have typically been limited to qualitative analysis. This technical memorandum describes the generation and operation of an adhesion testing device capable of quantitative assessment of adhesion forces between particulates and substrates. An aerosolization technique is described to coat a surface with a monolayer of particulates. Agitation of this surface, via sonication, causes particles to dislodge and be gravitationally fed into an optical particle counter. Experimentally determined adhesion force values are compared to forces calculated from van der Waals interactions and are used to calculate the work of adhesion using Johnson-Kendall-Roberts (JKR) theory. Preliminary results indicate that a reduction in surface energy and available surface area, through topographical modification, improve mitigation of particulate adhesion.

The first report of the vanC₁ gene in Enterococcus faecium isolated from a human clinical specimen.

PubMed

Sun, Mingyue; Wang, Yue; Chen, Zhongju; Zhu, Xuhui; Tian, Lei; Sun, Ziyong

2014-09-01

The vanC₁ gene, which is chromosomally located, confers resistance to vancomycin and serves as a species marker for Enterococcus gallinarum. Enterococcus faecium TJ4031 was isolated from a blood culture and harbours the vanC₁gene. Polymerase chain reaction (PCR) assays were performed to detect vanXYc and vanTc genes. Only the vanXYc gene was found in the E. faecium TJ4031 isolate. The minimum inhibitory concentrations of vancomycin and teicoplanin were 2 µg/mL and 1 µg/mL, respectively. Real-time reverse transcription-PCR results revealed that the vanC₁ and vanXYc genes were not expressed. Pulsed-field gel electrophoresis and southern hybridisation results showed that the vanC₁ gene was encoded in the chromosome. E. faecalis isolated from animals has been reported to harbour vanC₁gene. However, this study is the first to report the presence of the vanC₁gene in E. faecium of human origin. Additionally, our research showed the vanC₁gene cannot serve as a species-specific gene of E. gallinarum and that it is able to be transferred between bacteria. Although the resistance marker is not expressed in the strain, our results showed that E. faecium could acquire the vanC₁gene from different species.

Interstellar Methanol from the Lab to Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Drozdovskaya, Maria; Walsh, Catherine; Visser, Ruud; Harsono, Daniel; van Dishoeck, Ewine

2015-08-01

Interstellar methanol is considered to be a parent species of larger, more complex organic molecules. It holds a central role in many astrochemical models [e.g. 1]. Methanol has also been the focus of several laboratory studies [e.g. 2, 3] in an effort to gain insight into grain-surface chemistry, which potentially builds chemical complexity already in the cold, dark phases of protostellar evolution. The case of methanol is a prime example of experimental work having implications on astronomical scales. For this meeting, I would like to highlight how physical and chemical models can be unified to simulate infalling material during the birth of a low-mass protostar. An axisymmetric 2D semi-analytic collapse model [4], wavelength-dependent radiative transfer calculations with RADMC3D [5] and a comprehensive gas-grain chemical network [6] are used to study two physical scenarios. In the first case, the dominant disc growth mechanism is viscous spreading, while in the second, continuous infall of matter prevails. The results show that the infall path influences the abundance of methanol entering each type of disk, ranging from complete loss of methanol to an enhancement by a factor of >1 relative to the prestellar phase [7]. This work illustrates how the experimentally verified hydrogenation sequence of carbon monoxide leading to methanol influences the delivery of methanol ice to the planet- and comet-forming zones of protoplanetary disks. Such intriguing links will soon be tested by upcoming cometary data from the Rosetta mission and ALMA observations.[1] Garrod R. T., Herbst E., 2006, A&A, 457, 927[2] Watanabe N., Nagaoka A., Shiraki T., Kouchi A., 2004, ApJ, 616, 638[3] Fuchs G. W., Cuppen H. M., Ioppolo S., Romanzin C., Bisschop S. E., Andersson S., van Dishoeck E. F., Linnartz H., 2009, A&A, 505, 629[4] Visser R., van Dishoeck E. F., Doty S. D., Dullemond C. P., 2009, A&A, 495, 881[5] Dullemond C. P., Dominik C., 2004, A&A, 417, 159[6] Walsh C., Millar T. J., Nomura H., Herbst E., Widicus Weaver S., Aikawa Y., Laas J. C., Vasyunin A. I., 2014, A&A, 563, A33[7] Drozdovskaya M. N., Walsh C., Visser R., Harsono D., van Dishoeck E. F., 2014, MNRAS, 445, 91

Tweede Serie Ergonomietests Lichtgewicht Bommenpakken (Second Series of Ergonomic Tests on Lightweight Bomb Disposal Suits)

DTIC Science & Technology

2007-12-01

warmtebelastingtests vast te stellen en (sit-and-reach, stand-and-reach. abductie referentiewaarden te bepalen door het van de arnen, anteflexie van de armen ...volgende, bewegingbeperkingtests: sit-and-reach, stand-and-reach. abductie van de armen , anteflexie van de armen en beperking van zicht. Bij de sit-and...gebogen op de rand van een tafel en houdt de armen zo ver mogeijk gestrekt naar voren op tafel. Daarbij wordt de afstand vanaf de rand van de tafel tot

Molecular Characterization of Enterococcus faecalis N06-0364 with Low-Level Vancomycin Resistance Harboring a Novel d-Ala-d-Ser Gene Cluster, vanL▿

PubMed Central

Boyd, David A.; Willey, Barbara M.; Fawcett, Darlene; Gillani, Nazira; Mulvey, Michael R.

2008-01-01

Enterococcus faecalis N06-0364, exhibiting a vancomycin MIC of 8 μg/ml, was found to harbor a novel d-Ala-d-Ser gene cluster, designated vanL. The vanL gene cluster was similar in organization to the vanC operon, but the VanT serine racemase was encoded by two separate genes, vanTmL (membrane binding) and vanTrL (racemase). PMID:18458129

Femtosecond-laser induced dynamics of CO on Ru(0001): Deep insights from a hot-electron friction model including surface motion

NASA Astrophysics Data System (ADS)

Scholz, Robert; Floß, Gereon; Saalfrank, Peter; Füchsel, Gernot; Lončarić, Ivor; Juaristi, J. I.

2016-10-01

A Langevin model accounting for all six molecular degrees of freedom is applied to femtosecond-laser induced, hot-electron driven dynamics of Ru(0001)(2 ×2 ):CO. In our molecular dynamics with electronic friction approach, a recently developed potential energy surface based on gradient-corrected density functional theory accounting for van der Waals interactions is adopted. Electronic friction due to the coupling of molecular degrees of freedom to electron-hole pairs in the metal are included via a local density friction approximation, and surface phonons by a generalized Langevin oscillator model. The action of ultrashort laser pulses enters through a substrate-mediated, hot-electron mechanism via a time-dependent electronic temperature (derived from a two-temperature model), causing random forces acting on the molecule. The model is applied to laser induced lateral diffusion of CO on the surface, "hot adsorbate" formation, and laser induced desorption. Reaction probabilities are strongly enhanced compared to purely thermal processes, both for diffusion and desorption. Reaction yields depend in a characteristic (nonlinear) fashion on the applied laser fluence, as well as branching ratios for various reaction channels. Computed two-pulse correlation traces for desorption and other indicators suggest that aside from electron-hole pairs, phonons play a non-negligible role for laser induced dynamics in this system, acting on a surprisingly short time scale. Our simulations on precomputed potentials allow for good statistics and the treatment of long-time dynamics (300 ps), giving insight into this system which hitherto has not been reached. We find generally good agreement with experimental data where available and make predictions in addition. A recently proposed laser induced population of physisorbed precursor states could not be observed with the present low-coverage model.

Final Supplemental Environmental Assessment: Falcon I Launch Vehicle Program from SLC-4W Vandenberg Air Force Base, California

DTIC Science & Technology

2005-09-06

affected surface water, 3) adversely affected groundwater quantity or quality, or 4) caused a need that exceeded the existing potable supply or...goby is from Tillas Slough (mouth of the Smith River) in Del Norte County, south to Colonel Louis D. Van Mullem, Jr. (1-8-96-F/C-29) 5 Agua Hedionda

A Narrative Inquiry into the Experience of Negotiating the Dominant Stories of Physical Education: Living, Telling, Re-Telling and Re-Living

ERIC Educational Resources Information Center

Casey, Ashley; Schaefer, Lee

2016-01-01

This paper explores the tensions that surfaced as a teacher of physical education (PE) shifted his "stories to live by" [Clandinin, D. J., & Connelly, F. M. (1999). "Storying and restorying ourselves: Narrative and reflection." In A. Y. Chen & J. Van Maanen (Eds.), "The reflective spin: Case studies of teachers in…

NARS data

EPA Pesticide Factsheets

Surface water monitoring data from national aquatic surveys (lakes, streams, rivers)This dataset is associated with the following publication:Stoddard , J., J. Van Sickle, A. Herlihy, J. Brahney, S. Paulsen , D. Peck , R. Mitchell , and A. Pollard. Continental-scale increase in stream and lake phosphorus: Are oligotrophic systems disappearing in the U.S.?. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 50(7): 3409-3415, (2016).

Roles of additives and surface control in slurry atomization

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

Tsai, S.C.

1990-03-01

This quartery report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force a measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented. 4 refs., 2 figs., 1 tab.

Roles of additives and surface control in slurry atomization. Quarterly report, April 5, 1990

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

Tsai, S.C.

1990-03-01

This quarterly report describes a quantitative correlation between the flow behavior index of a micronized coal slurry and the interparticular van der Waals attraction force as measured by the Hamaker constant. Preliminary results on the effects of interparticular electrostatic repulsion and the liquid viscosity on both the flow behavior and the relative viscosity are also presented.

Operation ARGUS 1958.

DTIC Science & Technology

1982-04-30

Nuclear Test Operations South Atlantic ARGUS Christofilos Theory FLORAL ARGUS Effect JASON Van Allen Belts Nuclear Test Personnel Review (MTPR) MIDAS ...precluded radiological exposure. Project 7.3 -- Surface Measurements (Project MIDAS ) Agencies: This project, code-named MIDAS for security reasons, was...weapon casings, but these personnel were badged and equipped with ten self-reading pocket dosimeters as well as alpha-detection equipment provided by the

Tightly Coupled Mechanistic Study of Materials in the Extreme Space Environment

DTIC Science & Technology

2016-10-11

to examine spacecraft contamination issues from the perspective of non- equilibrium gas dynamics (Levin), material response at the atomistic level...Space Environment Group has worked to examine spacecraft contamination issues from the perspective of non- equilibrium gas dynamics (Levin...material response at the atomistic level (Rajan), high fidelity gas -surface chemistry models (van Duin), and experiments to characterize and test

Origin of n-type conductivity in two-dimensional InSe: In atoms from surface adsorption and van der Waals gap

NASA Astrophysics Data System (ADS)

Wang, Hui; Shi, Jun-jie; Huang, Pu; Ding, Yi-min; Wu, Meng; Cen, Yu-lang; Yu, Tongjun

2018-04-01

Recently, two-dimensional (2D) InSe nanosheet becomes a promising material for electronic and optoelectronic nano-devices due to its excellent electron transport, wide bandgap tunability and good metal contact. The inevitable native point defects are essential in determining its characteristics and device performance. Here we investigate the defect formation energy and thermodynamic transition levels for the most important native defects and clarify the physical origin of n-type conductivity in unintentionally doped 2D InSe by using the powerful first-principles calculations. We find that both surface In adatom and Se vacancy are the key defects, and the In adatom, donated 0.65 electrons to the host, causes the n-type conductivity in monolayer InSe under In-rich conditions. For bilayer or few-layer InSe, the In interstitial within the van der Waals gap, transferred 0.68 electrons to InSe, is found to be the most stable donor defect, which dominates the n-type character. Our results are significant for understanding the defect nature of 2D InSe and improving the related nano-device performance.

Van der Waals epitaxy and photoresponse of hexagonal tellurium nanoplates on flexible mica sheets.

PubMed

Wang, Qisheng; Safdar, Muhammad; Xu, Kai; Mirza, Misbah; Wang, Zhenxing; He, Jun

2014-07-22

Van der Waals epitaxy (vdWE) is of great interest due to its extensive applications in the synthesis of ultrathin two-dimensional (2D) layered materials. However, vdWE of nonlayered functional materials is still not very well documented. Here, although tellurium has a strong tendency to grow into one-dimensional nanoarchitecture due to its chain-like structure, we successfully realize 2D hexagonal tellurium nanoplates on flexible mica sheets via vdWE. Chemically inert mica surface is found to be crucial for the lateral growth of hexagonal tellurium nanoplates since it (1) facilitates the migration of tellurium adatoms along mica surface and (2) allows a large lattice mismatch. Furthermore, 2D tellurium hexagonal nanoplates-based photodetectors are in situ fabricated on flexible mica sheets. Efficient photoresponse is obtained even after bending the device for 100 times, indicating 2D tellurium hexagonal nanoplates-based photodetectors on mica sheets have a great application potential in flexible and wearable optoelectronic devices. We believe the fundamental understanding of vdWE effect on the growth of 2D tellurium hexagonal nanoplate can pave the way toward leveraging vdWE as a useful channel to realize the 2D geometry of other nonlayered materials.

van der Waals torque

NASA Astrophysics Data System (ADS)

Esquivel-Sirvent, Raul; Schatz, George

2014-03-01

The theory of generalized van der Waals forces by Lifshtz when applied to optically anisotropic media predicts the existence of a torque. In this work we present a theoretical calculation of the van der Waals torque for two systems. First we consider two isotropic parallel plates where the anisotropy is induced using an external magnetic field. The anisotropy will in turn induce a torque. As a case study we consider III-IV semiconductors such as InSb that can support magneto plasmons. The calculations of the torque are done in the Voigt configuration, that occurs when the magnetic field is parallel to the surface of the slabs. The change in the dielectric function as the magnetic field increases has the effect of decreasing the van der Waals force and increasing the torque. Thus, the external magnetic field is used to tune both the force and torque. The second example we present is the use of the torque in the non retarded regime to align arrays of nano particle slabs. The torque is calculated within Barash and Ginzburg formalism in the nonretarded limit, and is quantified by the introduction of a Hamaker torque constant. Calculations are conducted between anisotropic slabs of materials including BaTiO3 and arrays of Ag nano particles. Depending on the shape and arrangement of the Ag nano particles the effective dielectric function of the array can be tuned as to make it more or less anisotropic. We show how this torque can be used in self assembly of arrays of nano particles. ref. R. Esquivel-Sirvent, G. C. Schatz, Phys. Chem C, 117, 5492 (2013). partial support from DGAPA-UNAM.

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2014 CFR

2014-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2014-04-01 2014-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2012 CFR

2012-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2012-04-01 2012-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

19 CFR 10.41a - Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of international...

Code of Federal Regulations, 2013 CFR

2013-04-01

... for inspection by Customs officials upon reasonable notice. (3) If the container does not exit the U.S... 19 Customs Duties 1 2013-04-01 2013-04-01 false Lift vans, cargo vans, shipping tanks, skids... Traffic § 10.41a Lift vans, cargo vans, shipping tanks, skids, pallets, and similar instruments of...

First and Second Order Stokes Generation by SRS in Methane: Influence of Rep-Rate, Beam Quality and Astigmatism (Opwekking van Eerste en Tweede Orde Stokes d.m.v. SRS in Methaan: Invloed van de Pulsfrequentie, de Bundelkwaliteit en Astigmatisme)

DTIC Science & Technology

1992-09-01

omzettings rendementen van circa 75% gehaad bij een ingangs- energie van 280 mJ. De mogelijkheden tot bet halen van een hoger rendement lijken...of rep-rate, beam quality and astigmatism DImi-Thu-B~mO ITA1EiM-tT-h lF I~~ ~~’ IAPR2 8 1993~ I ~Xtbai Uiitdw FJ.M. van Putten J.C. van den Heuvel RJ.L...Influence of rep-rate. beam quality and astigmatism author(s) : F.J.M. van Putten, I.C. van den Heuvel, R.J.L. Lerou institute : TNO Physics and

Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces

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

Park, Changwon; Rojas, Geoffrey A.; Jeon, Seokmin

2014-09-19

The energy scales of interactions that control molecular adsorption and assembly on surfaces can vary by several orders of magnitude, yet the importance of each contributing interaction is not apparent a priori. Tetracyanoquinodimethane (TCNQ) is an archetypal electron acceptor molecule and it is a key component of organic metals. On metal surfaces, this molecule also acts as an electron acceptor, producing negatively charged adsorbates. It is therefore rather intriguing to observe attractive molecular interactions in this system that were reported previously for copper and silver surfaces. In this paper, our experiments compared TCNQ adsorption on noble metal surfaces of Ag(100)more » and Ag(111). In both cases we found net attractive interactions down to the lowest coverage. However, the morphology of the assemblies was strikingly different, with two-dimensional islands on Ag(100) and one-dimensional chains on Ag(111) surfaces. This observation suggests that the registry effect governed by the molecular interaction with the underlying lattice potential is critical in determining the dimensionality of the molecular assembly. Using first-principles density functional calculations with a van der Waals correction scheme, we revealed that the strengths of major interactions (i.e., lattice potential corrugation, intermolecular attraction, and charge-transfer-induced repulsion) are all similar in energy. The van der Waals interactions, in particular, almost double the strength of attractive interactions, making the intermolecular potential comparable in strength to the diffusion potential and promoting self-assembly. However, it is the anisotropy of local intermolecular interactions that is primarily responsible for the difference in the topology of the molecular islands on Ag(100) and Ag(111) surfaces. Finally, we anticipate that the intermolecular potential will become more attractive and dominant over the diffusion potential with increasing molecular size, providing new design strategies for the structure and charge transfer within molecular layers.« less

Density functional theory with van der waals corrections study of the adsorption of alkyl, alkylthiol, alkoxyl, and amino-alkyl chains on the H:Si(111) surface.

PubMed

Arefi, Hadi H; Nolan, Michael; Fagas, Giorgos

2014-11-11

Surface modification of silicon with organic monolayers tethered to the surface by different linkers is an important process in realizing future miniaturized electronic and sensor devices. Understanding the roles played by the nature of the linking group and the chain length on the adsorption structures and stabilities of these assemblies is vital to advance this technology. This paper presents a density functional theory (DFT) study of the hydrogen passivated Si(111) surface modified with alkyl chains of the general formula H:Si-(CH2)n-CH2 and H:Si-X-(CH2)n-CH3, where X = NH, O, S and n = (0, 1, 3, 5, 7, 9, 11), at half coverage. For (X)-hexane and (X)-dodecane functionalization, we also examined various coverages up to full monolayer grafting in order to validate the result of half covered surface and the linker effect on the coverage. We find that it is necessary to take into account the van der Waals interaction between the alkyl chains. The strongest binding is for the oxygen linker, followed by S, N, and C, irrespective of chain length. The result revealed that the sequence of the stability is independent of coverage; however, linkers other than carbon can shift the optimum coverage considerably and allow further packing density. For all linkers apart from sulfur, structural properties, in particular, surface-linker-chain angles, saturate to a single value once n > 3. For sulfur, we identify three regimes, namely, n = 0-3, n = 5-7, and n = 9-11, each with its own characteristic adsorption structures. Where possible, our computational results are shown to be consistent with the available experimental data and show how the fundamental structural properties of modified Si surfaces can be controlled by the choice of linking group and chain length.

Health-Related Fitness in the Royal Netherlands Army

DTIC Science & Technology

2009-10-01

autologous platelet - rich plasma application in traumatic tendon injuries, [7] and collagen hydrolysate in joint pain [8]. 3.0 LIFESTYLE-RELATED HEALTH...randomized controlled trial. Arch Phys Med Rehabil 2008;89:1675-85. [7] Mos de M, Windt van der AE, Jahr H, et al. Can platelet - rich plasma enhance tendon...devices (leg press, chest press, shoulder press, vertical traction) and cardio-stepper (progressive protocol), according to gender- and age- specific

Enhancement of the thermoelectric efficiency in a T-shaped quantum dot system in the linear and nonlinear regimes

NASA Astrophysics Data System (ADS)

Gómez-Silva, G.; Orellana, P. A.; Anda, E. V.

2018-02-01

In the present work, we investigate the thermoelectric properties of a T-shaped double quantum dot system coupled to two metallic leads incorporating the intra-dot Coulomb interaction. We explore the role of the interference effects and Coulomb blockade on the thermoelectric efficiency of the system in the linear and nonlinear regimes. We studied as well the effect of a Van-Hove singularity of the leads density of states (DOS) at the neighborhood of the Fermi energy, a situation that can be obtained using a carbon nanotube, a graphene nano-ribbon or other contacts with one-dimensional properties. The system is studied above the Kondo temperature. The Coulomb blockade of the electronic charges is studied using the Hubbard III approximation, which properly describes the transport properties of this regime. In the linear response, our results show an enhancement of the thermopower and the figure of merit of the system. For a nonlinear situation, we calculate the thermoelectric efficiency and power output, concluding that the T-shaped double quantum dot is an efficient thermoelectric device. Moreover, we demonstrate the great importance of the DOS Van-Hove singularity at the neighborhood of the Fermi energy to obtain a very significant increase in the thermoelectric efficiency of the system.

Van Allen Probes Measurements of Energetic Particle Deep Penetration Into the Low L Region (L < 4) During the Storm on 8 April 2016

NASA Astrophysics Data System (ADS)

Zhao, H.; Baker, D. N.; Califf, S.; Li, X.; Jaynes, A. N.; Leonard, T.; Kanekal, S. G.; Blake, J. B.; Fennell, J. F.; Claudepierre, S. G.; Turner, D. L.; Reeves, G. D.; Spence, H. E.

2017-12-01

Using measurements from the Van Allen Probes, a penetration event of tens to hundreds of keV electrons and tens of keV protons into the low L shells (L < 4) is studied. Timing and magnetic local time (MLT) differences of energetic particle deep penetration are unveiled and underlying physical processes are examined. During this event, both proton and electron penetrations are MLT asymmetric. The observed MLT difference of proton penetration is consistent with convection of plasma sheet protons, suggesting enhanced convection during geomagnetic active times to be the cause of energetic proton deep penetration during this event. The observed MLT difference of tens to hundreds of keV electron penetration is completely different from tens of keV protons and cannot be well explained by inward radial diffusion, convection of plasma sheet electrons, or transport of trapped electrons by enhanced convection electric field represented by the Volland-Stern model or a uniform dawn-dusk electric field model based on the electric field measurements. It suggests that the underlying physical mechanism responsible for energetic electron deep penetration, which is very important for fully understanding energetic electron dynamics in the low L shells, should be MLT localized.

Acceptor-modulated optical enhancements and band-gap narrowing in ZnO thin films

NASA Astrophysics Data System (ADS)

Hassan, Ali; Jin, Yuhua; Irfan, Muhammad; Jiang, Yijian

2018-03-01

Fermi-Dirac distribution for doped semiconductors and Burstein-Moss effect have been correlated first time to figure out the conductivity type of ZnO. Hall Effect in the Van der Pauw configuration has been applied to reconcile our theoretical estimations which evince our assumption. Band-gap narrowing has been found in all p-type samples, whereas blue Burstein-Moss shift has been recorded in the n-type films. Atomic Force Microscopic (AFM) analysis shows that both p-type and n-type films have almost same granular-like structure with minor change in average grain size (˜ 6 nm to 10 nm) and surface roughness rms value 3 nm for thickness ˜315 nm which points that grain size and surface roughness did not play any significant role in order to modulate the conductivity type of ZnO. X-ray diffraction (XRD), Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) have been employed to perform the structural, chemical and elemental analysis. Hexagonal wurtzite structure has been observed in all samples. The introduction of nitrogen reduces the crystallinity of host lattice. 97% transmittance in the visible range with 1.4 × 107 Ω-1cm-1 optical conductivity have been detected. High absorption value in the ultra-violet (UV) region reveals that NZOs thin films can be used to fabricate next-generation high-performance UV detectors.

Strong Depletion in Hybrid Perovskite p-n Junctions Induced by Local Electronic Doping.

PubMed

Ou, Qingdong; Zhang, Yupeng; Wang, Ziyu; Yuwono, Jodie A; Wang, Rongbin; Dai, Zhigao; Li, Wei; Zheng, Changxi; Xu, Zai-Quan; Qi, Xiang; Duhm, Steffen; Medhekar, Nikhil V; Zhang, Han; Bao, Qiaoliang

2018-04-01

A semiconductor p-n junction typically has a doping-induced carrier depletion region, where the doping level positively correlates with the built-in potential and negatively correlates with the depletion layer width. In conventional bulk and atomically thin junctions, this correlation challenges the synergy of the internal field and its spatial extent in carrier generation/transport. Organic-inorganic hybrid perovskites, a class of crystalline ionic semiconductors, are promising alternatives because of their direct badgap, long diffusion length, and large dielectric constant. Here, strong depletion in a lateral p-n junction induced by local electronic doping at the surface of individual CH 3 NH 3 PbI 3 perovskite nanosheets is reported. Unlike conventional surface doping with a weak van der Waals adsorption, covalent bonding and hydrogen bonding between a MoO 3 dopant and the perovskite are theoretically predicted and experimentally verified. The strong hybridization-induced electronic coupling leads to an enhanced built-in electric field. The large electric permittivity arising from the ionic polarizability further contributes to the formation of an unusually broad depletion region up to 10 µm in the junction. Under visible optical excitation without electrical bias, the lateral diode demonstrates unprecedented photovoltaic conversion with an external quantum efficiency of 3.93% and a photodetection responsivity of 1.42 A W -1 . © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of kojic acid based on the interface enhancement effects of carbon nanotube/alizarin red S modified electrode.

PubMed

Liu, Jieshu; Zhou, Dazhai; Liu, Xiaopeng; Wu, Kangbing; Wan, Chidan

2009-04-01

Based on non-covalent interactions such as pi-pi stacking, van der Waals interactions and strong adsorption, alizarin red S (ARS) interacts with multi-walled carbon nanotubes (MWNT), improving the solubility of MWNT in water and resulting in a stable MWNT/ARS solution. By successive cyclic sweeps between 0.0 and 2.2V in the MWNT/ARS solution, a MWNT/ARS composite film was fabricated on an electrode surface. The electrochemical behaviors of kojic acid at the bare electrode, the ARS film-modified electrode and the MWNT/ARS film-modified electrode were investigated. It was found that the oxidation signal of kojic acid significantly increased at the MWNT/ARS film-modified electrode, which was attributed to the unique properties of MWNT such as large surface area, strong adsorptive ability and subtle electronic character. The effects of pH and cyclic number of electropolymerization were examined. A rapid, sensitive and simple electrochemical method was then developed for the determination of kojic acid. This method exhibits good linearity over the range from 4.0 x 10(-7) to 6.0 x 10(-5)mol L(-1), and the limit of detection is as low as 1.0 x 10(-7)mol L(-1). In order to validate feasibility, the MWNT/ARS film-modified electrode was used for quantitative analysis of kojic acid in food samples.

Dipole-dipole interaction in cavity QED: The weak-coupling, nondegenerate regime

NASA Astrophysics Data System (ADS)

Donaire, M.; Muñoz-Castañeda, J. M.; Nieto, L. M.

2017-10-01

We compute the energies of the interaction between two atoms placed in the middle of a perfectly reflecting planar cavity, in the weak-coupling nondegenerate regime. Both inhibition and enhancement of the interactions can be obtained by varying the size of the cavity. We derive exact expressions for the dyadic Green's function of the cavity field which mediates the interactions and apply time-dependent quantum perturbation theory in the adiabatic approximation. We provide explicit expressions for the van der Waals potentials of two polarizable atomic dipoles and the electrostatic potential of two induced dipoles. We compute the van der Waals potentials in three different scenarios: two atoms in their ground states, two atoms excited, and two dissimilar atoms with one of them excited. In addition, we calculate the phase-shift rate of the two-atom wave function in each case. The effect of the two-dimensional confinement of the electromagnetic field on the dipole-dipole interactions is analyzed. This effect depends on the atomic polarization. For dipole moments oriented parallel to the cavity plates, both the electrostatic and the van der Waals interactions are exponentially suppressed for values of the cavity width much less than the interatomic distance, whereas for values of the width close to the interatomic distance, the strength of both interactions is higher than their values in the absence of cavity. For dipole moments perpendicular to the plates, the strength of the van der Waals interaction decreases for values of the cavity width close to the interatomic distance, while it increases for values of the width much less than the interatomic distance with respect to its strength in the absence of cavity. We illustrate these effects by computing the dipole-dipole interactions between two alkali atoms in circular Rydberg states.

Complex Routes of Nosocomial Vancomycin-Resistant Enterococcus faecium Transmission Revealed by Genome Sequencing.

PubMed

Raven, Kathy E; Gouliouris, Theodore; Brodrick, Hayley; Coll, Francesc; Brown, Nicholas M; Reynolds, Rosy; Reuter, Sandra; Török, M Estée; Parkhill, Julian; Peacock, Sharon J

2017-04-01

Vancomycin-resistant Enterococcus faecium (VREfm) is a leading cause of nosocomial infection. Here, we describe the utility of whole-genome sequencing in defining nosocomial VREfm transmission. A retrospective study at a single hospital in the United Kingdom identified 342 patients with E. faecium bloodstream infection over 7 years. Of these, 293 patients had a stored isolate and formed the basis for the study. The first stored isolate from each case was sequenced (200 VREfm [197 vanA, 2 vanB, and 1 isolate containing both vanA and vanB], 93 vancomycin-susceptible E. faecium) and epidemiological data were collected. Genomes were also available for E. faecium associated with bloodstream infections in 15 patients in neighboring hospitals, and 456 patients across the United Kingdom and Ireland. The majority of infections in the 293 patients were hospital-acquired (n = 249) or healthcare-associated (n = 42). Phylogenetic analysis showed that 291 of 293 isolates resided in a hospital-associated clade that contained numerous discrete clusters of closely related isolates, indicative of multiple introductions into the hospital followed by clonal expansion associated with transmission. Fine-scale analysis of 6 exemplar phylogenetic clusters containing isolates from 93 patients (32%) identified complex transmission routes that spanned numerous wards and years, extending beyond the detection of conventional infection control. These contained both vancomycin-resistant and -susceptible isolates. We also identified closely related isolates from patients at Cambridge University Hospitals NHS Foundation Trust and regional and national hospitals, suggesting interhospital transmission. These findings provide important insights for infection control practice and signpost areas for interventions. We conclude that sequencing represents a powerful tool for the enhanced surveillance and control of nosocomial E. faecium transmission and infection. © The Author 2017. Published by Oxford University Press for the Infectious Diseases Society of America.

A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline

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

Li, Donglin; Yang, Yonggang; Li, Chaozheng

2017-04-15

The dispersion-corrected density functional theory (DFT-D3) is used to investigate the mechanism of mesoporous pulp waste (MPW) and polyaniline (PANI) adsorptive removal methyl orange (MO) dye from their aqueous solutions. The results are absolutely reliable because of the sufficiently accurate method although such big systems are studied. It is demonstrated that hydrogen bond and Van Der Waals interactions play a significant role in MO adsorption by MPW and PANI. For MO adsorption by MPW, hydrogen bond and Van Der Waals interactions are both weakened in S{sub 1} state. In contrast, hydrogen bond and Van Der Waals interactions between PANI andmore » MO are both enhanced in S{sub 1} state. The thermodynamic parameters such as enthalpy and free energy change reveal that the MO adsorption by MPW and PANI are spontaneous and exothermic. The adsorption of MO on MPW is less favorable in S{sub 1} state and the adsorption of MO on PANI is more favorable in S{sub 1} state. Therefore, the photoexcitation should be controlled during the MO adsorption by MPW and applied for MO adsorption by PANI. - Highlights: • The hydrogen bond and Van Der Waals interactions play a significant role in MO adsorption by MPW and PANI. • The influence of photoexcitation on adsorption has been studied firstly in our work. • The adsorption of MO on MPW is less favorable in S{sub 1} state and the adsorption of MO on PANI is more favorable in S{sub 1} state. • The MO adsorption by MPW and PANI are spontaneous and exothermic.« less

Radiation belt electron dynamics at low L (<4): Van Allen Probes era versus previous two solar cycles

NASA Astrophysics Data System (ADS)

Li, X.; Baker, D. N.; Zhao, H.; Zhang, K.; Jaynes, A. N.; Schiller, Q.; Kanekal, S. G.; Blake, J. B.; Temerin, M.

2017-05-01

Long-term (>2 solar cycles) measurements reveal that MeV electron fluxes, solar wind speed, and geomagnetic activity have been extremely low during this current solar cycle, including years before and during the Van Allen Probes era. This study examines solar wind speed, the geomagnetic storm index (Dst), >2 MeV electrons at geostationary orbit, and 2 MeV electrons across various L shells measured by Solar Anomalous Magnetospheric Particle Explorer in low Earth orbit (LEO) and by the Van Allen Probes/Relativistic Electron and Proton Telescope (REPT) in a geotransfer-like orbit; the latter measurements are normalized to LEO based on comparison with Colorado Student Space Weather Experiment/Relativistic Electron and Proton Telescope integrated little experiment (REPTile) measurements in LEO. The average ratio of REPTile/REPT varies in a systematic manner with L, 16% at L = 2.7, decreasing with L and reaching 0.7% at L = 4.7, and increasing again with L though with greater uncertainty. We show that there have been no 2 MeV electron enhancements inside L 2.6 since 2006, prior to which numerous penetrations of 2 MeV electrons into L < 2.5 were measured during periods of stronger solar wind conditions (in terms of high-speed solar wind, magnitude of interplanetary magnetic field, B, and a sustained southward Bz) and thus stronger geomagnetic activity. We conclude that results from the Van Allen Probes, which have been providing the finest measurements but in operation during a quiet solar activity period, may not be representative of radiation belt dynamics, particularly for the inner edge of the outer belt, during other solar cycle phases.

Learning mathematics in two dimensions: a review and look ahead at teaching and learning early childhood mathematics with children's literature.

PubMed

Flevares, Lucia M; Schiff, Jamie R

2014-01-01

In the past 25 years an identifiable interest in using children's literature in mathematics learning emerged (Clyne and Griffiths, 1991; Welchman-Tischler, 1992; Hong, 1996; Hellwig etal., 2000; Haury, 2001). We critically review the rationales given for the use of picture books in mathematics learning, with a special focus on geometry due to its underrepresentation in this body of literature and the need for greater focus on this topic. The benefits and effectiveness of using picture books for children's mathematics learning and interest have been documented (Hong, 1996; O'Neill etal., 2004; Young-Loveridge, 2004). For geometry, although much learning of shape ideas should be hands-on, two-dimensional figures are essential to develop children's understanding of plane geometry. Books may effectively engage pre-literate children with plane shapes (van den Heuvel-Panhuizen and van den Boogaard, 2008; Skoumpourdi and Mpakopoulou, 2011) and shapes as gestalt wholes or prototypes (van Hiele, 1986; Clements etal., 1999; Hannibal, 1999). We review several guidelines and evaluative criteria for book selection, including Cianciolo (2000), Schiro (1997), Hunsader (2004), and van den Heuvel-Panhuizen and Elia (2012). Geometry concepts have proven challenging for young students, but their difficulties may stem, in part, from inadequate teacher training and professional development (Clements and Sarama, 2000; Chard etal., 2008) which lead to misconceptions (Oberdorf and Taylor-Cox, 1999; Inan and Dogan-Temur, 2010). Using picture books in teacher training may be an inviting way for early childhood teachers to enhance their own knowledge. We will examine the literature for guidance on incorporating children's literature into teacher training. In closing we will outline a comprehensive, multi-pronged agenda for best instructional practices for selection and use of children's books in mathematics activities and for teacher training.

Hydrodynamics of the VanA-type VanS histidine kinase: an extended solution conformation and first evidence for interactions with vancomycin

PubMed Central

Phillips-Jones, Mary K.; Channell, Guy; Kelsall, Claire J.; Hughes, Charlotte S.; Ashcroft, Alison E.; Patching, Simon G.; Dinu, Vlad; Gillis, Richard B.; Adams, Gary G.; Harding, Stephen E.

2017-01-01

VanA-type resistance to glycopeptide antibiotics in clinical enterococci is regulated by the VanSARA two-component signal transduction system. The nature of the molecular ligand that is recognised by the VanSA sensory component has not hitherto been identified. Here we employ purified, intact and active VanSA membrane protein (henceforth referred to as VanS) in analytical ultracentrifugation experiments to study VanS oligomeric state and conformation in the absence and presence of vancomycin. A combination of sedimentation velocity and sedimentation equilibrium in the analytical ultracentrifuge (SEDFIT, SEDFIT-MSTAR and MULTISIG analysis) showed that VanS in the absence of the ligand is almost entirely monomeric (molar mass M = 45.7 kDa) in dilute aqueous solution with a trace amount of high molar mass material (M ~ 200 kDa). The sedimentation coefficient s suggests the monomer adopts an extended conformation in aqueous solution with an equivalent aspect ratio of ~(12 ± 2). In the presence of vancomycin over a 33% increase in the sedimentation coefficient is observed with the appearance of additional higher s components, demonstrating an interaction, an observation consistent with our circular dichroism measurements. The two possible causes of this increase in s – either a ligand induced dimerization and/or compaction of the monomer are considered. PMID:28397853

Screening municipal wastewater effluent and surface water used for drinking water production for the presence of ampicillin and vancomycin resistant enterococci.

PubMed

Taučer-Kapteijn, Maja; Hoogenboezem, Wim; Heiliegers, Laura; de Bolster, Danny; Medema, Gertjan

2016-07-01

The emergence of clinical enterococcal isolates that are resistant to both ampicillin and vancomycin is a cause of great concern, as therapeutic alternatives for the treatment of infections caused by such organisms are becoming limited. Aquatic environments could play a role in the dissemination of antibiotic resistant enterococci. This study investigated the presence of ampicillin and vancomycin resistant enterococci in the treated effluent of six wastewater treatment plants (WWTPs) and in surface water used as a source for drinking water production in the Netherlands. Membrane filtration in combination with selective media with ampicillin or vancomycin was applied to determine the presence of ampicillin resistant Enterococcus (ARE) and vancomycin resistant Enterococcus (VRE) species. Ampicillin resistant Enterococcus faecium (minimal inhibitory concentration (MIC) >16μg/mL; n=1033) was observed in all studied WWTP effluents. In surface water used for drinking water production (intake locations), no ARE or VRE were observed. At both types of location, intrinsic vancomycin resistant Pediococcus spp., Leuconostoc spp. and Lactobacillus spp. were isolated with the vancomycin medium. The ampicillin resistant E. faecium (AREfm) isolates (n=113) did not contain the vanA or vanB gene, but MIC testing for vancomycin showed intermediate vancomycin resistance (2-8μgmL(-1)) to occur in these AREfm strains. This study documents the discharge of ampicillin resistant E. faecium strains with intermediate vancomycin resistance by the WWTPs into the surface water, but no presence of these strains downstream at intake locations for drinking water production. Copyright © 2016 Elsevier GmbH. All rights reserved.

In Vivo Fluorescence Confocal Microscopy to Investigate the Role of RhoC in Inflammatory Breast Cancer

DTIC Science & Technology

2005-04-01

5084. 6. Colpaert CG, Vermeulen PB, Benoy I, Soubry A, van Roy F, van Beest P, Goovaerts G, Dirix LY, van Dam P, Fox SB, Harris AL, van MarckEA...cancer. Cancer Res 1999, 59: 5079-5084. 17 14. Colpaert CG, Vermeulen PB, Benoy I, Soubry A, van Roy F, van Beest P, Goovaerts G, Dirix LY, van Dam P...Ohira S, Feng Y, Nikaido T, Konishi I: Up- regulation of small GTPases, RhoA and RhoC, is associated with tumor progression in ovarian carcinoma. Lab

Mentale Inzetbaarheid van Teams: Ontwikkeling van een Moden van Teamfunctioneren als Module voor SCOPE (Mental Readiness of Teams - Development of a Team Model as Module for SCOPE)

DTIC Science & Technology

2007-04-01

inzetbaarheid van teams: ontwikkeling van een model van teamfunctioneren als module voor SCOPE Datumn april 2007 Auteur (s) R. de B~ruin C’. Vervvijs A.J...Datum april 2007 Programmaleider Projectleider Auteur (s) dr. W.A. Lotens, TNO Defensie en A.]. van Vijet, TNO Defensie en R. de Bruin Veiligheid...Deelnemers verwachten wel, in lijn met de theorie , dat een lage cohesie samenhangt met een lage effectiviteit. Een hoge cohesie, daarentegen, zou

User Manual PIRATE Model, Release Beta 1.0. (Handleiding PIRATE model, versie Beta 1.0)

DTIC Science & Technology

1998-01-01

Beperkingen van PIRATE 40 9 . Conclusies en aanbevelingen 41 10. Referenties 42 11 . Ondertekening 43 TNO-rapport FEL-97-A285 Inleiding Bij maritieme...Inhoud Inleiding 7 1.1 Doel van PIRATE 7 1.2 Werking van PIRATE 8 1.3 Opbouw van de handleiding 8 2. Bediening van PIRATE 9 2.1 Systeemvereisten 10...2.2 Installatie 10 2.3 Bediening van de gebruikersinterface 11 2.4 Gebruiken van de figuren in andere programmes 15 3. Radars, radars in PIRATE

Tuning Wettability and Adhesion of Structured Surfaces

NASA Astrophysics Data System (ADS)

Badge, Ila

Structured surfaces with feature size ranging from a few micrometers down to nanometers are of great interest in the applications such as design of anti-wetting surfaces, tissue engineering, microfluidics, filtration, microelectronic devices, anti-reflective coatings and reversible adhesives. A specific surface property demands particular roughness geometry along with suitable surface chemistry. Plasma Enhanced Chemical Vapor Deposition (PECVD) is a technique that offers control over surface chemistry without significantly affecting the roughness and thus, provides a flexibility to alter surface chemistry selectively for a given structured surface. In this study, we have used PECVD to fine tune wetting and adhesion properties. The research presented focuses on material design aspects as well as the fundamental understanding of wetting and adhesion phenomena of structured surfaces. In order to study the effect of surface roughness and surface chemistry on the surface wettability independently, we developed a model surface by combination of colloidal lithography and PECVD. A systematically controlled hierarchical roughness using spherical colloidal particles and surface chemistry allowed for quantitative prediction of contact angles corresponding to metastable and stable wetting states. A well-defined roughness and chemical composition of the surface enabled establishing a correlation between theory predictions and experimental measurements. We developed an extremely robust superhydrophobic surface based on Carbon-Nanotubes (CNT) mats. The surface of CNTs forming a nano-porous mesh was modified using PECVD to deposit a layer of hydrophobic coating (PCNT). The PCNT surface thus formed is superhydrophobic with almost zero contact angle hysteresis. We demonstrated that the PCNT surface is not wetted under steam condensation even after prolonged exposure and also continues to retain its superhydrophobicity after multiple frosting-defrosting cycles. The anti-wetting behavior of PCNT surface is consistent with our model predictions, derived based on thermodynamic theory of wetting. The surface of gecko feet is a very unique natural structured surface. The hierarchical surface structure of a Gecko toe pad is responsible for its reversible adhesive properties and superhydrophobicity. van der Waals interactions is known to be the key mechanism behind Gecko adhesion. However, we found that the wettability, thus the surface chemistry plays a significant role in Gecko adhesion mechanism, especially in the case of underwater adhesion. We used PECVD process to deposit a layer of coating with known chemistry on the surface of sheds of gecko toes to study the effect that wettability of the toe surface has on its adhesion. In summary, we demonstrated that PECVD can be effectively used as means of surface chemistry control for tunable structure-property relationship of three types of structured surfaces; each having unique surface features.

Molecular epidemiology of vancomycin resistant enterococci in a tertiary care hospital in Saudi Arabia.

PubMed

Somily, Ali M; Al-Mohizea, Maha M; Absar, Muhammed M; Fatani, Amal J; Ridha, Afaaf M; Al-Ahdal, Mohammed N; Senok, Abiola C; Al-Qahtani, Ahmed A

2016-08-01

Vancomycin-resistant enterococci (VRE) are a major cause of nosocomial infections with high mortality and morbidity. There is limited data on the molecular characterization of VRE in Saudi Arabia. This study was carried out to investigate the premise that a shift in VRE epidemiology is occurring in our setting. Enterococcus species identification and susceptibility testing plus VRE phenotypic confirmation by vancomycin and teicoplanin E-test were carried out. Vancomycin resistance genes were detected by PCR. Strain typing was conducted using PFGE. Among the strains of Enterococcus spp. investigated in this study, 17 (4.5%) were VRE. With the exception of one isolate from rectal swab, all others were clinical specimens with blood being the commonest source (n = 11; 64.7%), followed by urine (n = 3; 17.6%). The 17 VRE isolates were Enterococcus faecium (n/N = 13/17) and Enterococcus gallinarum (n/N = 4/17). Among E. faecium isolates, vanA(+)/vanB(+) (n/N = 8/13; 62%) exhibiting VanB phenotype were predominant. One of the five vanA(+)E. faecium isolates exhibited a VanB phenotype indicative of vanA genotype-VanB phenotype incongruence. E. gallinarum isolates exhibited a Van C phenotype although two were vanA(+)/vanC1(+). PFGE revealed a polyclonal distribution with eight pulsotypes. These findings indicate an evolving VRE epidemiology with vanA(+)/vanB(+) isolates and vanA genotype-VanB phenotype incongruence isolates, which were previously described as colonizers, are now causing clinical infection. Copyright © 2016 Elsevier Ltd. All rights reserved.

Generation mechanism of L-value dependence of oxygen flux enhancements during substorms

NASA Astrophysics Data System (ADS)

Nakayama, Y.; Ebihara, Y.; Tanaka, T.; Ohtani, S.; Gkioulidou, M.; Takahashi, K.; Kistler, L. M.; Kletzing, C.

2015-12-01

The Van Allen Probes Helium Oxygen Proton Electron (HOPE) instrument measures charged particles with an energy range from ~eV to ~ tens of keV. The observation shows that the energy flux of the particles increases inside the geosynchronous orbit during substorms. For some night-side events around the apogee, the energy flux of O+ ion enhances below ~10 keV at lower L shell, whereas the flux below ~8 keV sharply decreases at higher L shells. This structure of L-energy spectrogram of flux is observed only for the O+ ions. The purpose of this study is to investigate the generation mechanism of the structure by using numerical simulations. We utilized the global MHD simulation developed by Tanaka et al (2010, JGR) to simulate the electric and magnetic fields during substorms. We performed test particle simulation under the electric and magnetic fields by applying the same model introduced by Nakayama et al. (2015, JGR). In the test particle simulation each test particle carries the real number of particles in accordance with the Liouville theorem. Using the real number of particles, we reconstructed 6-dimensional phase space density and differential flux of O+ ions in the inner magnetosphere. We obtained the following results. (1) Just after the substorm onset, the dawn-to-dusk electric field is enhanced to ~ 20 mV/m in the night side tail region at L > 7. (2) The O+ ions are accelerated and transported to the inner region (L > ~5.5) by the large-amplitude electric field. (3) The reconstructed L-energy spectrogram shows a similar structure to the Van Allen Probes observation. (4) The difference in the flux enhancement between at lower L shell and higher L shells is due to two distinct acceleration processes: adiabatic and non-adiabatic. We will discuss the relationship between the particle acceleration and the structure of L-energy spectrogram of flux enhancement in detail.

Fermi Surface as a Driver for the Shape-Memory Effect in AuZn

NASA Astrophysics Data System (ADS)

Lashley, Jason

2005-03-01

Martensites are materials that undergo diffusionless, solid-state transitions. The martensitic transition yields properties that depend on the history of the material and if reversible can allow it to recover its previous shape after plastic deformation. This is known as the shape-memory effect (SME). We have succeeded in identifying the operative electronic mechanism responsible for the martensitic transition in the shape-memory alloy AuZn by using Fermi-surface measurements (de Haas-van Alphen oscillations) and band-structure calculations. Our findings suggest that electronic band structure gives rise to special features on the Fermi surface that is important to consider in the design of SME alloys.

Solvophilic and solvophobic surfaces and non-Coulombic surface interactions in charge regulating electric double layers

NASA Astrophysics Data System (ADS)

Vangara, R.; van Swol, F.; Petsev, D. N.

2018-01-01

The properties of electric double layers are governed by the interface between the substrate and the adjacent electrolyte solution. This interface is involved in chemical, Coulombic, and non-Coulombic (e.g., van der Waals or Lennard-Jones) interactions with all components of the fluid phase. We present a detailed study of these interactions using a classical density functional approach. A particular focus is placed on the non-Coulombic interactions and their effect on the surface chemistry and charge regulation. The solution structure near the charged interface is also analyzed and used to offer a thorough interpretation of established concepts such as the Stern and diffuse ionic layers.

Ultra-hard amorphous AlMgB14 films RF sputtered onto curved substrates

NASA Astrophysics Data System (ADS)

Grishin, A. M.; Putrolaynen, V. V.; Yuzvyuk, M. H.

2017-03-01

Recently, hard AlMgB14 (BAM) coatings were deposited for the first time by RF magnetron sputtering using a single stoichiometric ceramic target. High target sputtering power and sufficiently short target-to-substrate distance were found to be critical processing conditions. They enabled fabrication of stoichiometric in-depth compositionally homogeneous films with the peak values of nanohardness 88 GPa and Young’s modulus 517 GPa at the penetration depth of 26 nm and, respectively, 35 GPa and 275 GPa at 200 nm depth in 2 µm thick film (Grishin et al 2014 JETP Lett. 100 680). The narrow range of sufficiently short target-to-substrate distance makes impossible to coat non flat specimens. To achieve ultimate BAM films’ characteristics onto curved surfaces we developed two-step sputtering process. The first thin layer is deposited as a template at low RF power that facilitates a layered Frank van der Merwe mode growth of smooth film occurs. The next layer is grown at high RF target sputtering power. The affinity of subsequent flow of sputtered atoms to already evenly condensed template fosters the development of smooth film surface. As an example, we made BAM coating onto hemispherical 5 mm in diameter ball made from a hard tool steel and used as a head of a special gauge. Very smooth (6.6 nm RMS surface roughness) and hard AlMgB14 films fabricated onto commercial ball-shaped items enhance hardness of tool steel specimens by a factor of four.

Numerical Simulation of Multiphase Flow in Nanoporous Organic Matter With Application to Coal and Gas Shale Systems

NASA Astrophysics Data System (ADS)

Song, Wenhui; Yao, Jun; Ma, Jingsheng; Sun, Hai; Li, Yang; Yang, Yongfei; Zhang, Lei

2018-02-01

Fluid flow in nanoscale organic pores is known to be affected by fluid transport mechanisms and properties within confined pore space. The flow of gas and water shows notably different characteristics compared with conventional continuum modeling approach. A pore network flow model is developed and implemented in this work. A 3-D organic pore network model is constructed from 3-D image that is reconstructed from 2-D shale SEM image of organic-rich sample. The 3-D pore network model is assumed to be gas-wet and to contain initially gas-filled pores only, and the flow model is concerned with drainage process. Gas flow considers a full range of gas transport mechanisms, including viscous flow, Knudsen diffusion, surface diffusion, ad/desorption, and gas PVT and viscosity using a modified van der Waals' EoS and a correlation for natural gas, respectively. The influences of slip length, contact angle, and gas adsorption layer on water flow are considered. Surface tension considers the pore size and temperature effects. Invasion percolation is applied to calculate gas-water relative permeability. The results indicate that the influences of pore pressure and temperature on water phase relative permeabilities are negligible while gas phase relative permeabilities are relatively larger in higher temperatures and lower pore pressures. Gas phase relative permeability increases while water phase relative permeability decreases with the shrinkage of pore size. This can be attributed to the fact that gas adsorption layer decreases the effective flow area of the water phase and surface diffusion capacity for adsorbed gas is enhanced in small pore size.

RpoS induces expression of the Vibrio anguillarum quorum-sensing regulator VanT.

PubMed

Weber, Barbara; Croxatto, Antony; Chen, Chang; Milton, Debra L

2008-03-01

In vibrios, regulation of the Vibrio harveyi-like LuxR transcriptional activators occurs post-transcriptionally via small regulatory RNAs (sRNAs) that destabilize the luxR mRNA at a low cell population, eliminating expression of LuxR. Expression of the sRNAs is modulated by the vibrio quorum-sensing phosphorelay systems. However, vanT mRNA, which encodes a LuxR homologue in Vibrio anguillarum, is abundant at low and high cell density, indicating that VanT expression may be regulated via additional mechanisms. In this study, Western analyses showed that VanT was expressed throughout growth with a peak of expression during late exponential growth. VanO induced partial destabilization of vanT mRNA via activation of at least one Qrr sRNA. Interestingly, the sigma factor RpoS significantly stabilized vanT mRNA and induced VanT expression during late exponential growth. This induction was in part due to RpoS repressing expression of Hfq, an RNA chaperone. RpoS is not part of the quorum-sensing regulatory cascade since RpoS did not regulate expression or activity of VanO, and RpoS was not regulated by VanO or VanT. VanT and RpoS were needed for survival following UV irradiation and for pigment and metalloprotease production, suggesting that RpoS works with the quorum-sensing systems to modulate expression of VanT, which regulates survival and stress responses.

Molecular dynamics simulation of the interactions between EHD1 EH domain and multiple peptides* #

PubMed Central

Yu, Hua; Wang, Mao-Jun; Xuan, Nan-Xia; Shang, Zhi-Cai; Wu, Jun

2015-01-01

Objective: To provide essential information for peptide inhibitor design, the interactions of Eps15 homology domain of Eps15 homology domain-containing protein 1 (EHD1 EH domain) with three peptides containing NPF (asparagine-proline-phenylalanine), DPF (aspartic acid-proline-phenylalanine), and GPF (glycine-proline-phenylalanine) motifs were deciphered at the atomic level. The binding affinities and the underlying structure basis were investigated. Methods: Molecular dynamics (MD) simulations were performed on EHD1 EH domain/peptide complexes for 60 ns using the GROMACS package. The binding free energies were calculated and decomposed by molecular mechanics/generalized Born surface area (MM/GBSA) method using the AMBER package. The alanine scanning was performed to evaluate the binding hot spot residues using FoldX software. Results: The different binding affinities for the three peptides were affected dominantly by van der Waals interactions. Intermolecular hydrogen bonds provide the structural basis of contributions of van der Waals interactions of the flanking residues to the binding. Conclusions: van der Waals interactions should be the main consideration when we design peptide inhibitors of EHD1 EH domain with high affinities. The ability to form intermolecular hydrogen bonds with protein residues can be used as the factor for choosing the flanking residues. PMID:26465136

The Importance of Electron Source Population to the Remarkable Enhancement of Radiation belt Electrons during the October 2012 Storm

NASA Astrophysics Data System (ADS)

Tu, W.; Cunningham, G.; Reeves, G. D.; Chen, Y.; Henderson, M. G.; Blake, J. B.; Baker, D. N.; Spence, H.

2013-12-01

During the October 8-9 2012 storm, the MeV electron fluxes in the heart of the outer radiation belt are first wiped out then exhibit a three-orders-of-magnitude increase on the timescale of hours, as observed by the MagEIS and REPT instruments aboard the Van Allen Probes. There is strong observational evidence that the remarkable enhancement is due to local acceleration by chorus waves, as shown in the recent Science paper by Reeves et al.1. However, the importance of the dynamic electron source population transported in from the plasma sheet, to the observed remarkable enhancement, has not been studied. We illustrate the importance of the source population with our simulation of the event using the DREAM 3D diffusion model. Three new modifications have been implemented in the model: 1) incorporating a realistic and time-dependent low-energy boundary condition at 100 keV obtained from the MagEIS data; 2) utilizing event-specific chorus wave distributions derived from the low-energy electron precipitation observed by POES and validated against the in situ wave data from EMFISIS; 3) using an ';open' boundary condition at L*=11 and implementing electron lifetimes on the order of the drift period outside the solar-wind driven last closed drift shell. The model quantitatively reproduces the MeV electron dynamics during this event, including the fast dropout at the start of Oct. 8th, low electron flux during the first Dst dip, and the remarkable enhancement peaked at L*=4.2 during the second Dst dip. By comparing the model results with realistic source population against those with constant low-energy boundary (see figure), we find that the realistic electron source population is critical to reproduce the observed fast and significant increase of MeV electrons. 1Reeves, G. D., et al. (2013), Electron Acceleration in the Heart of the Van Allen Radiation Belts, Science, DOI:10.1126/science.1237743. Comparison between data and model results during the October 2012 storm for electrons at μ=3168 MeV/G and K=0.1 G1/2Re. Top plot is the electron phase space density data measured by the two Van Allen Probes; middle plot shows the results from the DREAM 3D diffusion model with a realistic electron source population derived from MagEIS data; and the bottom plot is the model results with a constant source population.

Chlorhexidine Induces VanA-Type Vancomycin Resistance Genes in Enterococci

PubMed Central

Bhardwaj, Pooja; Ziegler, Elizabeth

2016-01-01

Chlorhexidine is a bisbiguanide antiseptic used for infection control. Vancomycin-resistant E. faecium (VREfm) is among the leading causes of hospital-acquired infections. VREfm may be exposed to chlorhexidine at supra- and subinhibitory concentrations as a result of chlorhexidine bathing and chlorhexidine-impregnated central venous catheter use. We used RNA sequencing to investigate how VREfm responds to chlorhexidine gluconate exposure. Among the 35 genes upregulated ≥10-fold after 15 min of exposure to the MIC of chlorhexidine gluconate were those encoding VanA-type vancomycin resistance (vanHAX) and those associated with reduced daptomycin susceptibility (liaXYZ). We confirmed that vanA upregulation was not strain or species specific by querying other VanA-type VRE. VanB-type genes were not induced. The vanH promoter was found to be responsive to subinhibitory chlorhexidine gluconate in VREfm, as was production of the VanX protein. Using vanH reporter experiments with Bacillus subtilis and deletion analysis in VREfm, we found that this phenomenon is VanR dependent. Deletion of vanR did not result in increased chlorhexidine susceptibility, demonstrating that vanHAX induction is not protective against chlorhexidine. As expected, VanA-type VRE is more susceptible to ceftriaxone in the presence of sub-MIC chlorhexidine. Unexpectedly, VREfm is also more susceptible to vancomycin in the presence of subinhibitory chlorhexidine, suggesting that chlorhexidine-induced gene expression changes lead to additional alterations in cell wall synthesis. We conclude that chlorhexidine induces expression of VanA-type vancomycin resistance genes and genes associated with daptomycin nonsusceptibility. Overall, our results indicate that the impacts of subinhibitory chlorhexidine exposure on hospital-associated pathogens should be further investigated in laboratory studies. PMID:26810654

Kwang Ju AB, Korea, Revised Uniform Summary of Surface Weather Observations (RUSSWO) Parts A, C - F.

DTIC Science & Technology

1981-07-01

VISIBILITY AIP wATHER SERVICE/MAC � KWANGJU AB KO 68-69,73-80 OCT STATION STATION NA.. V.AN. MONVN PERCENTAGE FREQUENCY OF OCCURRENCE ___OCO-C2C (FROM...8217.. . . . . . . . . . . . . . . . . . . . , , , , II I l I l l l l ! uLL05AL CLIMATOLOGY 4RANCH S USAFETAC PSYCHROMETRIC SUMMARY A!O ’ WATHER SERVICE/MAC 43,15b

Floating Ocean Platform

DTIC Science & Technology

2003-08-15

floating structures create novel habitats for subtidal epibiota?, MARINE ECOLOGY -PROGRESS SERIES, 43-52 Mar. Ecol.- Prog. Ser., 2002 Vegueria, SFJ Godoy... ECOLOGICAL APPLICATIONS, 350-366 Ecol. Appl., 2000 Niedzwecki, JM van de Lindt, JW Gage, JH Teigen, PS, Design estimates of surface wave interaction with...The ecological effects beyond the offshore platform, Coastal Zone: Proceedings of the Symposium on Coastal and Ocean Management, v 2, n pt2, 1989, p

Annual Gaseous Electronics Conference (44TH) Held in Albuquerque, New Mexico on 22-25 October 1991

DTIC Science & Technology

1992-05-01

Phys. Rev. A 38, 2471 (1988); J. E. Lawler et al., Phys. Rev. A 43, 4427 1991). T. J. Sommerer et al., Phys. Rev. A39, 6356 (1989). EA-2 Diagnostics and...Charged Ions with a Metal Surface.* F.W. MEYER, S.H. OVERBURY, CC. HAVENER, PA. ZEULMANS VAN EMMICHOVEN, and D.M. ZEHNER, ORNL -- Projectile K-Auger

Tussenrapportage Validatie Onderwijsvernieuwingen (Validation Assistant in Instructional Design)

DTIC Science & Technology

2007-05-01

validatie onderwij svemieuwingen D)atum mei 2007 Auteur (s) drs. J.P. van Meer drs. G,J. Veldhuis dr. M.L. van Ernmerik M.G. van Schaik Rubricering...als doel om nog beter is het van belang dat het maken van keuzes Auteur (s) passende adviezen te kunnen genereren. binnen een moeilijk grijpbaar...benaderd door de theorie achter de onderwijsconcepten te toetsen aan het oordeel van de expert. Er zijn echter beperkingen in deze opzet denkbaar die

van der Waals interaction between a moving nano-cylinder and a liquid thin film.

PubMed

Ledesma-Alonso, René; Raphaël, Elie; Salez, Thomas; Tordjeman, Philippe; Legendre, Dominique

2017-05-24

We study the static and dynamic interaction between a horizontal cylindrical nano-probe and a thin liquid film. The effects of the physical and geometrical parameters, with a special focus on the film thickness, the probe speed, and the distance between the probe and the free surface are analyzed. Deformation profiles have been computed numerically from a Reynolds lubrication equation, coupled to a modified Young-Laplace equation, which takes into account the probe/liquid and the liquid/substrate non-retarded van der Waals interactions. We have found that the film thickness and the probe speed have a significant effect on the threshold separation distance below which the jump-to-contact instability is triggered. These results encourage the use of horizontal cylindrical nano-probes to scan thin liquid films, in order to determine either the physical or geometrical properties of the latter, through the measurement of interaction forces.

Crystal-phase intergradation in InAs nanostructures grown by van der Waals heteroepitaxy on graphene

NASA Astrophysics Data System (ADS)

Choi, Ji Eun; Yoo, Jinkyoung; Lee, Donghwa; Hong, Young Joon; Fukui, Takashi

2018-04-01

This study demonstrates the crystal-phase intergradation of InAs nanostructures grown on graphene via van der Waals epitaxy. InAs nanostructures with diverse diameters are yielded on graphene. High-resolution transmission electron microscopy (HR-TEM) reveals two crystallographic features of (i) wurtzite (WZ)-to-zinc blende (ZB) intergradation along the growth direction of InAs nanostructures and (ii) an increased mean fraction of ZB according to diameter increment. Based on the HR-TEM observations, a crystal-phase intergradation diagram is depicted. We discuss how the formation of a WZ-rich phase during the initial growth stage is an effective way of releasing heterointerfacial stress endowed by the lattice mismatch of InAs/graphene for energy minimization in terms of less in-plane lattice mismatching between WZ-InAs and graphene. The WZ-to-ZB evolution is responsible for the attenuation of the bottom-to-top surface charge interaction as growth proceeds.

Modern terrestrial analogues for the carbonate globules in Martian meteorite ALH84001.

PubMed

Kazmierczak, Józef; Kempe, Stephan

2003-04-01

Modern carbonate globules, located in cracks of submerged volcanic rocks and in calcareous pinnacles in alkaline (sodic) Lake Van, Turkey, appear to be analogues for the approximately 3.9 billion-year-old carbonate globules in Martian meteorite ALH84001. These terrestrial globules have similar diameters and are chemically and mineralogically zoned. Furthermore, they display surface and etching structures similar to those described from ALH84001, which were interpreted as fossilized microbial forms. These terrestrial carbonates formed at low temperatures where Ca-rich groundwaters enter the lake. Chemical, mineralogical, microbiological, and biomolecular methods were used in an attempt to decipher the process responsible for the genesis of these structures. Although the exact mode of formation of Lake Van carbonates remains an enigma, their similarity to the Martian globules indicates that the ALH84001 carbonates may have formed in similar setting on ancient Mars.

Resistivity in the Vicinity of a van Hove Singularity: Sr2RuO4 under Uniaxial Pressure

NASA Astrophysics Data System (ADS)

Barber, M. E.; Gibbs, A. S.; Maeno, Y.; Mackenzie, A. P.; Hicks, C. W.

2018-02-01

We report the results of a combined study of the normal-state resistivity and superconducting transition temperature Tc of the unconventional superconductor Sr2 RuO4 under uniaxial pressure. There is strong evidence that, as well as driving Tc through a maximum at ˜3.5 K , compressive strains ɛ of nearly 1% along the crystallographic [100] axis drive the γ Fermi surface sheet through a van Hove singularity, changing the temperature dependence of the resistivity from T2 above, and below the transition region to T1.5 within it. This occurs in extremely pure single-crystals in which the impurity contribution to the resistivity is <100 n Ω cm , so our study also highlights the potential of uniaxial pressure as a more general probe of this class of physics in clean systems.

Probing interlayer interactions in WS2 -graphene van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Chung, Ting Fung; Yuan, Long; Huang, Libai; Chen, Yong P.

Two-dimensional crystals based van der Waals coupled heterostructures are of interest owing to their potential applications for flexible and transparent electronics and optoelectronics. The interaction between the 2D layered crystals at the interfaces of these heterostructures is crucial in determining the overall performance and is strongly affected by contamination and interfacial strain. We have fabricated heterostructures consisting of atomically thin exfoliated WS2 and chemical-vapor-deposited (CVD) graphene, and studied the interaction and coupling between the WS2 and graphene using atomic force microscopy (AFM), Raman spectroscopy and femtosecond transient absorption measurement (TAM). Information from Raman-active phonon modes allows us to estimate charge doping in graphene and interfacial strain on the crystals. Spatial imaging probed by TAM can be correlated to the heterostructure surface morphology measured by AFM and Raman maps of graphene and WS2, showing how the interlayer coupling alters exciton decay dynamics quantitatively.

Deposition kinetics of colloidal particles at high ionic strengths

NASA Astrophysics Data System (ADS)

Cejas, Cesare; Monti, Fabrice; Truchet, Marine; Burnouf, Jean-Pierre; Tabeling, Patrick

Using microfluidic experiments, we describe the deposition of a fluid suspension of weakly brownian particles transported in a straight channel at small Reynolds numbers under conditions of high ionic strengths. Our studies fall in a regime where electrostatic interactions are neglected and particle-wall van der Waals interactions govern the deposition mechanism on channel walls. We calculate the deposition kinetics analytically for a wide range of physical parameters. We find that the theory agrees with numerical Langevin simulations, which both confirm the experimental results. From this analysis, we demonstrate a universal dimensionless deposition function described by contributions from advection-diffusion transport and adhesion interactions (Hamaker constant). Results show that we accurately confirm the theoretical expression for the deposition kinetics. From a surface science perspective, working in the van der Waals regime enables to measure the Hamaker constant, a task that would take much longer to perform with the standard AFM. Funding from Sanofi Recherche and ESPCI.

Self-Assembly of Nanoclusters into Mono-, Few-, and Multilayered Sheets via Dipole-Induced Asymmetric van der Waals Attraction.

PubMed

Wu, Zhennan; Liu, Jiale; Li, Yanchun; Cheng, Ziyi; Li, Tingting; Zhang, Hao; Lu, Zhongyuan; Yang, Bai

2015-06-23

Two-dimensional (2D) nanomaterials possessing regular layered structures and versatile chemical composition are highly expected in many applications. Despite the importance of van der Waals (vdW) attraction in constructing and maintaining layered structures, the origin of 2D anisotropy is not fully understood, yet. Here, we report the 2D self-assembly of ligand-capped Au15 nanoclusters into mono-, few-, and multilayered sheets in colloidal solution. Both the experimental results and computer simulation reveal that the 2D self-assembly is initiated by 1D dipolar attraction common in nanometer-sized objects. The dense 1D attachment of Au15 leads to a redistribution of the surface ligands, thus generating asymmetric vdW attraction. The deliberate control of the coordination of dipolar and vdW attraction further allows to manipulate the thickness and morphologies of 2D self-assembly architectures.

New Method for Torque Magnetometry Using a Commercially Available Membrane-Type Surface Stress Sensor

NASA Astrophysics Data System (ADS)

Takahashi, Hideyuki; Ishimura, Kento; Okamoto, Tsubasa; Ohmichi, Eiji; Ohta, Hitoshi

2017-06-01

We present a new method for torque magnetometry by using a commercially available membrane-type surface stress sensor (MSS). This sensor has a silicon membrane supported by four beams in which piezoresistive paths are integrated. Although originally developed as a gas sensor, it can be used for torque measurement by modifying its on-chip aluminum interconnections. We demonstrate the magnetic-torque measurement of submillimeter-sized crystals at low temperature and in strong magnetic fields. This MSS can observe de-Haas-van-Alphen oscillation, which confirms that it can be an alternative tool for self-sensitive microcantilevers.

Surface morphology of a modified ballistic deposition model.

PubMed

Banerjee, Kasturi; Shamanna, J; Ray, Subhankar

2014-08-01

The surface and bulk properties of a modified ballistic deposition model are investigated. The deposition rule interpolates between nearest- and next-nearest-neighbor ballistic deposition and the random deposition models. The stickiness of the depositing particle is controlled by a parameter and the type of interparticle force. Two such forces are considered: Coulomb and van der Waals type. The interface width shows three distinct growth regions before eventual saturation. The rate of growth depends more strongly on the stickiness parameter than on the type of interparticle force. However, the porosity of the deposits is strongly influenced by the interparticle force.

MRI-based score helps in assessing the severity and in follow-up of pediatric patients with perianal Crohn disease.

PubMed

Kulkarni, Sakil; Gomara, Roberto; Reeves-Garcia, Jesse; Hernandez, Erick; Restrepo, Ricardo

2014-02-01

The radiologic healing of perianal fistulizing Crohn disease (PfCD) lags behind the clinical healing. Contrast-enhanced pelvic magnetic resonance imaging (MRI) is the radiologic study of choice used to diagnose PfCD in children. The aim was to study whether the various MRI-based radiologic parameters and score can help in staging and follow-up of patients with PfCD. We performed a retrospective chart review of children with PfCD who underwent contrast-enhanced MRI of the pelvis. The demographic profile, clinical status, and laboratory data of the patients at the time of each MRI examination were noted. Based on the clinical status of the patient at the time of MRI examinations, the MRIs were classified into 3 groups: severe disease, mild-to-moderate disease, and asymptomatic. Each MRI examination was reviewed by a radiologist, who was blinded to the clinical status of the patient. Of the radiologic parameters, the number of fistulas, the complexity of fistulas, and the number of abscesses were significantly lower in the asymptomatic group compared with the mild-to-moderate and severe disease groups. The Van Assche MRI-based score was significantly lower in the asymptomatic group compared with the mild-to-moderate disease (P = 0.01) and the severe disease group (P = 0.002). The percentage increase in fistula activity after gadolinium administration was significantly lower in the asymptomatic group compared with the mild-to-moderate disease (P = 0.026) and severe disease (P = 0.019) groups. The MRI-based scores were significantly higher in the MRI examinations performed at diagnosis compared with those that were performed while the patients were receiving the treatment (P = 0.017). The Van Assche MRI score and the percentage increase in fistula activity after gadolinium administration help in assessing the severity perianal Crohn disease. The Van Assche MRI score may be helpful in documenting healing during therapy of perianal Crohn disease.

Cyclic, Early Diagenetic Dolomite Formation in Alkaline Lake Van

NASA Astrophysics Data System (ADS)

McCormack, J.; Bontognali, T. R. R.; Immenhauser, A.; Kwiecien, O.

2017-12-01

Modern dolomite-forming environments are commonly constrained to evaporitic marine or marginal marine settings such as lagoons and sabkhas. Beside microbial mediation, high temperatures and Mg2+ concentrations in solution are factors considered important in aiding dolomite formation. Accordingly, previous studies associate the presence of dolomite within deep sediments of alkaline Lake Van (Turkey) with periods of enhanced evaporation, low lake levels and high Mg/Ca ratio. We systematically studied dolomite within the sedimentary record of Lake Van by means of XRD, SEM and stable isotope (δ18O and δ13C) mass spectrometry. First, we considered the origin of the dolomite; next, we focused on the wider implication of its presence. SEM imaging documents large dolomite crystals interwoven with clay minerals and individual crystals with different crystallographic orientations grown together, indicating space-limited growth within the sediment. According to recent climatic reconstructions for the same sequence (ICDP PALEOVAN project), the water depth of the coring site - today at 350 m - unlikely fell below 200 m. Consequently, dolomite formed below a thick water column at constantly low temperatures (supported by heavy δ18O signature). Within this environment, variations in Mg/Ca ratio, pH and alkalinity, which are constantly high, have no effect on the episodic nature of dolomite precipitation. These observations call for a re-evaluation of the palaeoenvironments often invoked to interpret intervals rich in dolomite within ancient sedimentary sequences (e.g., periods of enhanced aridity and evaporation). Further, and in contrast to previous interpretations, our dolomite concentration data backed up by ICDP PALEOVAN reconstructions suggest that intervals rich in dolomite coincide with periods of high lake level and increased humidity. High dolomite concentrations (20 - 85 % relative carbonate content) occur cyclically within the last glacial period and coincide with rapid Northern Hemisphere temperature oscillation (i.e. Greenland Interstadials). Lake Vańs dolomite record thus provides compelling arguments suggesting that early diagenetic dolomite formation within an alkaline environment can be highly sensitive to hydrological changes even on centennial timescales.

Emergence of vanA Enterococcus faecium in Denmark, 2005-15.

PubMed

Hammerum, Anette M; Baig, Sharmin; Kamel, Yasmin; Roer, Louise; Pinholt, Mette; Gumpert, Heidi; Holzknecht, Barbara; Røder, Bent; Justesen, Ulrik S; Samulioniené, Jurgita; Kjærsgaard, Mona; Østergaard, Claus; Holm, Anette; Dzajic, Esad; Søndergaard, Turid Snekloth; Gaini, Shahin; Edquist, Petra; Alm, Erik; Lilje, Berit; Westh, Henrik; Stegger, Marc; Hasman, Henrik

2017-08-01

To describe the changing epidemiology of vancomycin-resistant Enterococcus faecium and Enterococcus faecalis in clinical samples in Denmark 2005-15 according to species and van type, and, furthermore, to investigate the genetic relatedness of the clinical E. faecium isolates from 2015. During 2005-14, all clinical VRE isolates were tested for the presence of vanA/B/C genes by PCR. In 2015, all clinical VRE isolates were whole-genome sequenced. From the WGS data, the presence of van genes and MLST STs were extracted in silico . Core-genome MLST (cgMLST) analysis was performed for the vancomycin-resistant E. faecium isolates. During 2005-15, 1043 vanA E. faecium , 25 vanB E. faecium , 4 vanA E. faecalis and 28 vanB E. faecalis were detected. The number of VRE was <50 isolates/year until 2012 to > 200 isolates/year in 2013-15. In 2015, 368 vanA E. faecium and 1 vanB E. faecium were detected along with 1 vanA E. faecalis and 1 vanB E. faecalis . cgMLST subdivided the 368 vanA E. faecium isolates into 33 cluster types (CTs), whereas the vanB E. faecium isolate belonged to a different CT. ST203-CT859 was most prevalent (51%), followed by ST80-CT14 (22%), ST117-CT24 (6%), ST80-CT866 (4%) and ST80-CT860 (2%). Comparison with the cgMLST.org database, previous studies and personal communications with neighbouring countries revealed that the novel cluster ST203-CT859 emerged in December 2014 and spread to the south of Sweden and the Faroe Islands during 2015. VRE increased in Denmark during 2005-15 due to the emergence of several vanA E. faecium clones. © The Author 2017. Published by Oxford University Press on behalf of the British Society for Antimicrobial Chemotherapy. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Vancomycin-resistance phenotypes, vancomycin-resistance genes, and resistance to antibiotics of enterococci isolated from food of animal origin.

PubMed

Gousia, Panagiota; Economou, Vangelis; Bozidis, Petros; Papadopoulou, Chrissanthy

2015-03-01

In the present study, 500 raw beef, pork, and chicken meat samples and 100 pooled egg samples were analyzed for the presence of vancomycin-resistant enterococci, vancomycin-resistance phenotypes, and resistance genes. Of 141 isolates of enterococci, 88 strains of Enterococcus faecium and 53 strains of E. faecalis were identified. The most prevalent species was E. faecium. Resistance to ampicillin (n = 93, 66%), ciprofloxacin (n = 74, 52.5%), erythromycin (n = 73, 51.8%), penicillin (n = 59, 41.8%) and tetracycline (n = 52, 36.9%) was observed, while 53.2% (n = 75) of the isolates were multiresistant and 15.6% (n = 22) were susceptible to all antibiotics. Resistance to vancomycin was exhibited in 34.1% (n = 30) of the E. faecium isolates (n = 88) and 1.9% (n = 1) of the E. faecalis isolates (n = 53) using the disc-diffusion test and the E-test. All isolates were tested for vanA and vanB using real-time polymerase chain reaction (PCR) and multiplex PCR, and for vanC, vanD, vanE, vanG genes using multiplex PCR only. Among E. faecalis isolates, no resistance genes were identified. Among the E. faecium isolates, 28 carried the vanA gene when tested by multiplex PCR and 29 when tested with real-time PCR. No isolate carrying the vanC, vanD, vanE, or vanG genes was identified. Melting-curve analysis of the positive real-time PCR E. faecium isolates showed that 22 isolates carried the vanA gene only, 2 isolates the vanB2,3 genes only, and seven isolates carried both the vanA and vanB2,3 genes. Enterococci should be considered a significant zoonotic pathogen and a possible reservoir of genes encoding resistance potentially transferred to other bacterial species.

Wind and Current Forces Acting on Canadian Forces Ships During Tug Operations

DTIC Science & Technology

2002-11-01

McTaggart and Sav- age [1] describe model tests conducted on a generic frigate model to determine wind forces influencing ship capsize. Van Manen and van ...Fn will be 0.06. Based on data presented by van Manen and van Oossanen [2], the fric- tional resistance coefficient will be approximately 0.002 and...Conference on Stability of Ships and Ocean Vehicles (Melbourne, Florida, 1994). 2. J.D. van Manen and P. van Oossanen, Principles of Naval Architecture, Volume

Softwaremodule voor het Simuleren van de Gevolgen van Raketonderschepping (The Dutch Program for the Simulation of Missile Intercept Effects)

DTIC Science & Technology

2007-07-01

effects (Softwaremodule voor het simuleren van de gevolgen van raketonderschepping) 11 . AUTHOR(S) Dr E. Abadjieva, MSc R.P. Sterkenburg, MSc F. Bouquet...Softwaremnodule voor het simuleren van de gevolgen van raketonderschepping D)attini Juli 2007 Auteur(s) dr. F. Abadjicva ir. R.P Sterkenburg ir. F. Bouquet ir...P.W. D)ouip Rubricering rapport O)ngerubri ceerd Vastgesteld door Maj R. 11 . Jongkinid Vastgesteld d.d. 12 juni 2007 (Deze nitining mizil-4 sict

Carbonate-mediated Mars-van Krevelen mechanism for CO oxidation on cobalt-doped ceria catalysts: facet-dependence and coordination-dependence.

PubMed

Liu, Bing; Li, Wenping; Song, Weiyu; Liu, Jian

2018-06-13

Carbonate intermediates have been reported to play an active role in CO oxidation over ceria-based catalysts in recent experimental studies. However, the detailed CO oxidation mechanism involving carbonate intermediates over ceria-based catalysts remains obscure. In this work, we carried out systematic density functional theory calculations corrected by on-site Coulomb interactions (DFT+U) to investigate the complete CO oxidation mechanism involving carbonate intermediates over cobalt-doped CeO2 catalysts, aiming to unravel how the carbonate participates in CO oxidation and shed light on the underlying factors that control the carbonate-mediated reaction mechanism. A novel carbonate-mediated Mars-van Krevelen (M-vK) mechanism was proposed, in which the carbonate acts as an active intermediate rather than a spectator and can react with CO to form CO2. This carbonate-mediated M-vK mechanism is facet-dependent because it is predominant on the (110) surface whereas the conventional M-vK mechanism is more favorable on (111) and (100) surfaces. The origin of facet-dependence was discussed by analyzing the geometric and electronic structures. It is found that the negatively charged bent CO2- intermediate formed on the (110) surface plays a critical role in the carbonate-mediated M-vK mechanism, whereas the formation of a neutral linear CO2 intermediate on (111) and (100) surfaces hinders the carbonate-mediated M-vK mechanism. The surface oxygen vacancy hinders the formation of carbonate intermediates, indicating that the carbonate-mediated M-vK mechanism is also vacancy-dependent. The formation of carbonate intermediates on different metal (Ti, V, W, Mo and Re) doped CeO2(110) surfaces was studied and the results indicate that the coordination environment of the dopant species is a key factor that determines the carbonate-mediated M-vK mechanism. This study provides atomic-scale insights into the reaction mechanism involving carbonate intermediates and the structure-mechanism relationship for CO oxidation over cobalt-ceria catalysts.

A general method for constructing multidimensional molecular potential energy surfaces from {ital ab} {ital initio} calculations

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

Ho, T.; Rabitz, H.

1996-02-01

A general interpolation method for constructing smooth molecular potential energy surfaces (PES{close_quote}s) from {ital ab} {ital initio} data are proposed within the framework of the reproducing kernel Hilbert space and the inverse problem theory. The general expression for an {ital a} {ital posteriori} error bound of the constructed PES is derived. It is shown that the method yields globally smooth potential energy surfaces that are continuous and possess derivatives up to second order or higher. Moreover, the method is amenable to correct symmetry properties and asymptotic behavior of the molecular system. Finally, the method is generic and can be easilymore » extended from low dimensional problems involving two and three atoms to high dimensional problems involving four or more atoms. Basic properties of the method are illustrated by the construction of a one-dimensional potential energy curve of the He{endash}He van der Waals dimer using the exact quantum Monte Carlo calculations of Anderson {ital et} {ital al}. [J. Chem. Phys. {bold 99}, 345 (1993)], a two-dimensional potential energy surface of the HeCO van der Waals molecule using recent {ital ab} {ital initio} calculations by Tao {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 8680 (1994)], and a three-dimensional potential energy surface of the H{sup +}{sub 3} molecular ion using highly accurate {ital ab} {ital initio} calculations of R{umlt o}hse {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 2231 (1994)]. In the first two cases the constructed potentials clearly exhibit the correct asymptotic forms, while in the last case the constructed potential energy surface is in excellent agreement with that constructed by R{umlt o}hse {ital et} {ital al}. using a low order polynomial fitting procedure. {copyright} {ital 1996 American Institute of Physics.}« less

Evaulation of remote sensing, geological and geophysical data for south-central New York and northern Pennsylvania

USGS Publications Warehouse

Podwysocki, M.H.; Pohn, H.A.; Phillips, J.D.; Krohn, M.D.; Purdy, T.L.; Merin, I.S.

1982-01-01

A study was made of the relationship between lineaments observed on Landsat satellite images and the geologic framework of a portion of the Allegheny Plateau of south-central New York and northern Pennsylvania. The area is underlain by a relatively thick sequence of salt and other evaporites in the Silurian Salina Group and is a potential site for deep-storage of solid nuclear waste. A combination of remote sensing techniques, detailed geologic mapping and geophysical investigations were applied to the problem. Because of the premature termination of the Department of Energy contract, only a portion of the total work was completed. The completed portion of the project included 1) digital contrast enhancement of several Landsat multispectral scanner (MSS) images, 2) analysis of lineament patterns from a Landsat MSS-7 mosaic, 3) field mapping of bedrock joint patterns, 4) compilation and analysis of surface and subsurface structure and isopach maps, 5) collection and digital analysis of aeromagnetic data for southern New York, 6) compilation and analysis of aeromagnetic and gravity data for much of New York and Pennsylvania, and 7) analysis of seismic reflection survey lines for selected portions of New York and Pennsylvania. We identified eight major lineaments or lineament zones and studied them in detail. They typically represent linear alignments of the most conspicuous or prominent physiographic features observable on Landsat images. The Cortland-Ithaca, Watkins Glen-Tanghannock, Seneca Lake-Elmira, Painted Post-Blossburg and Endicott-Syracuse conspicuous lineaments include the Corning-Bath, Van Etten-Towanda, Van Etten-Candor and Van Etten-Odessa lineaments. In addition, a major fault system--the West Danby fault zone--was further defined by geologic and geophysical investigations during our study; the fault zone was not recognizable on satellite images. The lineaments and lineament zones were categorized by their azimuthal trends. Those with a northerly orientation (e.g. Van Etten-Towanda, Seneca Lake-Elmira, Painted Post-Blossburg and Endicott-Syracuse) are most common. Northeasterly lineaments (e.g. Cortland-Ithaca and Watkins Glen-Taughannock) also are common. The Corning-Bath and Van Etten-Odessa lineaments have a northwesterly orientation and the Van Etten-Candor lineament is the sole representative of the east-west direction. The West Danby fault system also trends east-west. All the lineaments or lineament zones studied appear to be related, in one fashion or another, to structural disturbances, because changes in the structural attitude of beds or thickness of rocks commonly occur along their extent. The changes in many instances occur on multiple stratigraphic horizons and in a manner suggestive of several different styles of tectonism, leading to the conclusion that the lineaments and lineament zones have been periodically reactivated during the Paleozoic and Mesozoic Eras. Aeromagnetic data commonly show a parallel alignment of contours juxtaposed or on line with lineaments and lineament zones, suggesting that these physiographic alignments owe their origin to features within the crystalline basement. Pre-Alleghanian faulting and depositional patterns show that the study area was affected by basement-controlled adjustments along and in the same direction as most of the lineaments and lineament zones. Actual displacements cannot be proven for all of the lineaments or lineament zones, but changes in dip of the rocks across these features suggest either basement hingelines or small displacement faulting which cannot be resolved by the present data. These displacements occurred in at least Middle-Late Ordovician, Middle-Late Silurian and the Early-Middle Devonian times. The major northeast trending lineament zones (Cortland-Ithaca and Watkins Glen-Taughannock) correspond in orientation and lie along the northeastward projection of the Rome Trough, a postulated Paleozoic aulacogen. Results of

Mixed Dimensional Van der Waals Heterostructures for Opto-Electronics.

NASA Astrophysics Data System (ADS)

Jariwala, Deep

The isolation of a growing number of two-dimensional (2D) materials has inspired worldwide efforts to integrate distinct 2D materials into van der Waals (vdW) heterostructures. While a tremendous amount of research activity has occurred in assembling disparate 2D materials into ``all-2D'' van der Waals heterostructures, this concept is not limited to 2D materials alone. Given that any passivated, dangling bond-free surface will interact with another via vdW forces, the vdW heterostructure concept can be extended to include the integration of 2D materials with non-2D materials that adhere primarily through noncovalent interactions. In the first part of this talk I will present our work on emerging mixed-dimensional (2D + nD, where n is 0, 1 or 3) heterostructure devices performed at Northwestern University. I will present two distinct examples of gate-tunable p-n heterojunctions 1. Single layer n-type MoS2\\ (2D) combined with p-type semiconducting single walled carbon nanotubes (1D) and 2. Single layer MoS2 combined with 0D molecular semiconductor, pentacene. I will present the unique electrical properties, underlying charge transport mechanisms and photocurrent responses in both the above systems using a variety of scanning probe microscopy techniques as well as computational analysis. This work shows that van der Waals interactions are robust across different dimensionalities of materials and can allow fabrication of semiconductor devices with unique geometries and properties unforeseen in bulk semiconductors. Finally, I will briefly discuss our recent work from Caltech on near-unity absorption in atomically-thin photovoltaic devices. This work is supported by the Materials Research Center at Northwestern University, funded by the National Science Foundation (NSF DMR-1121262) and the Resnick Sustainability Institute at Caltech.

Corneal staining patterns in vernal keratoconjunctivitis: the new VKC-CLEK scoring scale.

PubMed

Leonardi, Andrea; Lazzarini, Daniela; La Gloria Valerio, Alvise; Scalora, Tania; Fregona, Iva

2018-01-24

To propose a new scoring system in the assessment of ocular surface epithelial damage in vernal keratoconjunctivitis (VKC). 25 consecutive patients with VKC (50 eyes) were evaluated using the Quality of Life in children with VKC (QUICK) questionnaire and objective clinical measures: fluorescein and lissamine green staining and cornea confocal microscopy (Heidelberg Retina Tomography 3). Oxford, Van Bljsterweld and a new system, the VKC-Collaborative Longitudinal Evaluation of Keratoconus study (CLEK) (VKC-CLEK) scores, were used to evaluate the epithelial damage after staining. Mean Oxford and VKC-CLEK scores were significantly different after fluorescein staining (P<0.001), but significantly correlated (P<0.001; r=0.649). The same data were obtained comparing Van Bljsterweld and VKC-CLEK after lissamine green staining (P<0.001; r=0.760). In patient with limbal VKC, a statistically significant difference was found comparing new VKC-CLEK scores and Oxford or Van Bljsterweld scores (P<0.001), but not in tarsal VKC. A statistically superior concordance was found between QUICK and VKC-CLEK scores compared with standard staining scores values (P<0.001). Oxford and Van Bijsterveld scores are not adequate for the evaluation of the epithelial damage in patients with limbal VKC because the staining patterns considered for these tests do not correspond to the staining patterns in patients with VKC. We propose a new scoring system, VKC-CLEK, to better evaluate both limbal and tarsal epithelial damage in patients with VKC. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

The physics and chemistry of graphene-on-surfaces.

PubMed

Zhao, Guoke; Li, Xinming; Huang, Meirong; Zhen, Zhen; Zhong, Yujia; Chen, Qiao; Zhao, Xuanliang; He, Yijia; Hu, Ruirui; Yang, Tingting; Zhang, Rujing; Li, Changli; Kong, Jing; Xu, Jian-Bin; Ruoff, Rodney S; Zhu, Hongwei

2017-07-31

Graphene has demonstrated great potential in next-generation electronics due to its unique two-dimensional structure and properties including a zero-gap band structure, high electron mobility, and high electrical and thermal conductivity. The integration of atom-thick graphene into a device always involves its interaction with a supporting substrate by van der Waals forces and other intermolecular forces or even covalent bonding, and this is critical to its real applications. Graphene films on different surfaces are expected to exhibit significant differences in their properties, which lead to changes in their morphology, electronic structure, surface chemistry/physics, and surface/interface states. Therefore, a thorough understanding of the surface/interface properties is of great importance. In this review, we describe the major "graphene-on-surface" structures and examine the roles of their properties and related phenomena in governing the overall performance for specific applications including optoelectronics, surface catalysis, anti-friction and superlubricity, and coatings and composites. Finally, perspectives on the opportunities and challenges of graphene-on-surface systems are discussed.

Two-dimensional electronic transport and surface electron accumulation in MoS2.

PubMed

Siao, M D; Shen, W C; Chen, R S; Chang, Z W; Shih, M C; Chiu, Y P; Cheng, C-M

2018-04-12

Because the surface-to-volume ratio of quasi-two-dimensional materials is extremely high, understanding their surface characteristics is crucial for practically controlling their intrinsic properties and fabricating p-type and n-type layered semiconductors. Van der Waals crystals are expected to have an inert surface because of the absence of dangling bonds. However, here we show that the surface of high-quality synthesized molybdenum disulfide (MoS 2 ) is a major n-doping source. The surface electron concentration of MoS 2 is nearly four orders of magnitude higher than that of its inner bulk. Substantial thickness-dependent conductivity in MoS 2 nanoflakes was observed. The transfer length method suggested the current transport in MoS 2 following a two-dimensional behavior rather than the conventional three-dimensional mode. Scanning tunneling microscopy and angle-resolved photoemission spectroscopy measurements confirmed the presence of surface electron accumulation in this layered material. Notably, the in situ-cleaved surface exhibited a nearly intrinsic state without electron accumulation.

Potential impacts of human water management on the European heat wave 2003 using fully integrated bedrock-to-atmosphere simulations

NASA Astrophysics Data System (ADS)

Keune, Jessica; Sulis, Mauro; Kollet, Stefan; Wada, Yoshihide

2017-04-01

Recent studies indicate that anthropogenic impacts on the terrestrial water cycle lead to a redistribution of water resources in space and time, can trigger land-atmosphere feedbacks, such as the soil moisture-precipitation feedback, and potentially enhance convection and precipitation. Yet, these studies do not consider the full hydrologic cycle from the bedrock to the atmosphere or apply simplified hydrologic models, neglecting the connection of irrigation to water withdrawal and groundwater depletion. Thus, there is a need to incorporate water resource management in 3D hydrologic models coupled to earth system models. This study addresses the impact of water resource management, i.e. irrigation and groundwater abstraction, on land-atmosphere feedbacks through the terrestrial hydrologic cycle in a physics-based soil-vegetation-atmosphere system simulating 3D groundwater dynamics at the continental scale. The integrated Terrestrial Systems Modeling Platform, TerrSysMP, consisting of the three-dimensional subsurface and overland flow model ParFlow, the Community Land Model CLM3.5 and the numerical weather prediction model COSMO of the German Weather Service, is set up over the European CORDEX domain in 0.11° resolution. The model closes the terrestrial water and energy cycles from aquifers into the atmosphere. Anthropogenic impacts are considered by applying actual daily estimates of irrigation and groundwater abstraction from Wada et al. (2012, 2016), as a source at the land surface and explicit removal of groundwater from aquifer storage, respectively. Simulations of the fully coupled system are performed over the 2003 European heat wave and compared to a reference simulation, which does not consider human interactions in the terrestrial water cycle. We study the space and time characteristics and evolution of temperature extremes, and soil moisture and precipitation anomalies influenced by human water management during the heat wave. A first set of simulations utilizes the spectral nudging technique to keep the large-scale circulation consistent to the driving ERA-Interim reanalysis and examines the direct and local feedback pathway, along which irrigation cools the land surface, enhances evapotranspiration and increases the total atmospheric water vapor, which may induce local precipitation. A second set of simulations without spectral nudging addresses the indirect feedback, where the atmospheric circulation is modified indirectly by irrigation. Simulations are evaluated over a range of spatial and temporal scales, i.e. from daily to seasonal variations. Results indicate systematic responses at the land surface, but a strong non-linearity of the local feedback affecting tropospheric processes and the occurrence of precipitation, and hence emphasize the need to integrate human water management in regional climate simulations. References: Wada, Y., L. P. H van Beek, and M. F. P. Bierkens (2012), Nonsustainable groundwater sustaining irrigation: A global assessment, Water Resources Research, 48, W00L06, doi: 10.1029/2011WR010562. Wada, Y., I. E. M. de Graaf, and L. P. H. van Beek (2016), High-resolution modeling of human and climate impacts on global water resources, J. Adv. Model. Earth Syst., 8, 735-763, doi: 10.1002/2015MS000618.

Synergistic Interactions of Vancomycin with Different Antibiotics against Escherichia coli: Trimethoprim and Nitrofurantoin Display Strong Synergies with Vancomycin against Wild-Type E. coli

PubMed Central

Zhou, Alice; Kang, Tina Manzhu; Yuan, Jessica; Beppler, Casey; Nguyen, Caroline; Mao, Zhiyuan; Nguyen, Minh Quan

2014-01-01

Gram-negative bacteria are normally resistant to the antibiotic vancomycin (VAN), which cannot significantly penetrate the outer membrane. We used Escherichia coli mutants that are partially sensitive to VAN to study synergies between VAN and 10 other antibiotics representing six different functional categories. We detected strong synergies with VAN and nitrofurantoin (NTR) and with VAN and trimethoprim (TMP) and moderate synergies with other drugs, such as aminoglycosides. These synergies are powerful enough to show the activity of VAN against wild-type E. coli at concentrations of VAN as low as 6.25 μg/ml. This suggests that a very small percentage of exogenous VAN does enter E. coli but normally has insignificant effects on growth inhibition or cell killing. We used the results of pairwise interactions with VAN and the other 10 antibiotics tested to place VAN into a functional category of its own, as previously defined by Yeh et al. (P. Yeh, A. I. Tschumi, and R. Kishony, Nat Genet 28:489–494, 2006, http://dx.doi.org/10.1038/ng1755). PMID:25348521

Glucagon-like peptide-1 regulates brown adipose tissue thermogenesis via the gut-brain axis in rats.

PubMed

Krieger, Jean-Philippe; Santos da Conceição, Ellen Paula; Sanchez-Watts, Graciela; Arnold, Myrtha; Pettersen, Klaus G; Mohammed, Mazher; Modica, Salvatore; Lossel, Pius; Morrison, Shaun F; Madden, Christopher J; Watts, Alan G; Langhans, Wolfgang; Lee, Shin J

2018-05-30

Endogenous intestinal glucagon-like peptide-1 (GLP-1) controls satiation and glucose metabolism via vagal afferent neurons (VAN). Recently, VAN have received increasing attention for their role in brown adipose tissue (BAT) thermogenesis. It is however unclear whether VAN GLP-1 receptor (GLP-1R) signaling affects BAT thermogenesis and energy expenditure (EE), and whether this VAN mechanism contributes to energy balance. First, we tested the effect of the GLP-1R agonist Exendin-4 (Ex4, 0.3 μg/kg IP) on EE and BAT thermogenesis, and whether these effects require VAN GLP-1R signaling, using a rat model with a selective Glp1r knockdown (kd) in VAN. Second, we examined the role of VAN GLP-1R in energy balance during chronic high-fat diet (HFD) feeding in VAN Glp1r kd rats. Lastly, we used viral transsynaptic tracers to identify the possible neuronal substrates of such a gut-BAT interaction. VAN Glp1r kd attenuated the acute suppressive effects of Ex4 on EE and BAT thermogenesis. Consistent with this finding, the VAN Glp1r kd increased EE and BAT activity, diminished body weight gain, and improved insulin sensitivity compared to HFD-fed controls. Anterograde transsynaptic viral tracing of VAN infected major hypothalamic and hindbrain areas involved in BAT sympathetic regulation. Moreover, retrograde tracing from BAT combined with laser capture microdissection revealed that a population of VAN expressing Glp1r is synaptically connected to the BAT. Our findings reveal a novel role of VAN GLP-1R signaling in the regulation of EE and BAT thermogenesis, and imply that through this gut-brain-BAT connection intestinal GLP-1 plays a role in HFD-induced metabolic syndrome.

Evaluatie Kennistechnologische Ondersteuning bij Diagnose van SEWACO systemen (Projectmanagementplan) (Evaluation of Knowledge Technological Support for Diagnosis of SEWACO Systems (Project Management Plan)

DTIC Science & Technology

1991-08-01

diagnos van SE WACO systmnen/ AD-A245 424111 1fl1,l Niets uit deze uitgave mag warden vermenigvuldligd en/of oPenbaar gemaakt door middel van druk...fotakopie. microfilm of op welks andere whlze dan ook, zonder voorafgaande toeslemming van TNO. Hot ter inzage geven van het TNO-rapport aan direct...belanghebbenden is tegestaan. HYP. vanl OC dt Indian dit rapport in opdracht ward uitgebracht, wordt voor de, rechten en verpiichtingen van opdrachtgever en

The phosphotransferase VanU represses expression of four qrr genes antagonizing VanO-mediated quorum-sensing regulation in Vibrio anguillarum

PubMed Central

Weber, Barbara; Lindell, Kristoffer; El Qaidi, Samir; Hjerde, Erik; Willassen, Nils-Peder

2011-01-01

Vibrio anguillarum utilizes quorum sensing to regulate stress responses required for survival in the aquatic environment. Like other Vibrio species, V. anguillarum contains the gene qrr1, which encodes the ancestral quorum regulatory RNA Qrr1, and phosphorelay quorum-sensing systems that modulate the expression of small regulatory RNAs (sRNAs) that destabilize mRNA encoding the transcriptional regulator VanT. In this study, three additional Qrr sRNAs were identified. All four sRNAs were positively regulated by σ54 and the σ54-dependent response regulator VanO, and showed a redundant activity. The Qrr sRNAs, together with the RNA chaperone Hfq, destabilized vanT mRNA and modulated expression of VanT-regulated genes. Unexpectedly, expression of all four qrr genes peaked at high cell density, and exogenously added N-acylhomoserine lactone molecules induced expression of the qrr genes at low cell density. The phosphotransferase VanU, which phosphorylates and activates VanO, repressed expression of the Qrr sRNAs and stabilized vanT mRNA. A model is presented proposing that VanU acts as a branch point, aiding cross-regulation between two independent phosphorelay systems that activate or repress expression of the Qrr sRNAs, giving flexibility and precision in modulating VanT expression and inducing a quorum-sensing response to stresses found in a constantly changing aquatic environment. PMID:21948044

The phosphotransferase VanU represses expression of four qrr genes antagonizing VanO-mediated quorum-sensing regulation in Vibrio anguillarum.

PubMed

Weber, Barbara; Lindell, Kristoffer; El Qaidi, Samir; Hjerde, Erik; Willassen, Nils-Peder; Milton, Debra L

2011-12-01

Vibrio anguillarum utilizes quorum sensing to regulate stress responses required for survival in the aquatic environment. Like other Vibrio species, V. anguillarum contains the gene qrr1, which encodes the ancestral quorum regulatory RNA Qrr1, and phosphorelay quorum-sensing systems that modulate the expression of small regulatory RNAs (sRNAs) that destabilize mRNA encoding the transcriptional regulator VanT. In this study, three additional Qrr sRNAs were identified. All four sRNAs were positively regulated by σ(54) and the σ(54)-dependent response regulator VanO, and showed a redundant activity. The Qrr sRNAs, together with the RNA chaperone Hfq, destabilized vanT mRNA and modulated expression of VanT-regulated genes. Unexpectedly, expression of all four qrr genes peaked at high cell density, and exogenously added N-acylhomoserine lactone molecules induced expression of the qrr genes at low cell density. The phosphotransferase VanU, which phosphorylates and activates VanO, repressed expression of the Qrr sRNAs and stabilized vanT mRNA. A model is presented proposing that VanU acts as a branch point, aiding cross-regulation between two independent phosphorelay systems that activate or repress expression of the Qrr sRNAs, giving flexibility and precision in modulating VanT expression and inducing a quorum-sensing response to stresses found in a constantly changing aquatic environment.

Review of Stantonia Ashmead (Hymenoptera, Braconidae, Orgilinae) from Vietnam, China, Japan, and Russia, with descriptions of six new species

PubMed Central

van Achterberg, Cornelis; Long, Khuat Dang; Chen, Xue-xin

2017-01-01

Abstract The genus Stantonia Ashmead, 1904 (Hymenoptera, Braconidae, Orgilinae) is reviewed for Vietnam, China, Japan, and Russia. Six new species of the genus Stantonia are described and illustrated: Stantonia brevicaudata van Achterberg, sp. n., S. dickyyui van Achterberg & Long, sp. n., S. granulata Long & van Achterberg, sp. n., S. robustifemur van Achterberg & Long, sp. n., S. stilpnosoma Long & van Achterberg, sp. n., and S. vietnamica van Achterberg, sp. n. A new subgenus (Planitonia subg. n.: type species Stantonia robustifemur van Achterberg & Long, sp. n.) is proposed for the species with a flat clypeus and face, and reduced vein r-m of the fore wing. Three species are newly recorded from Vietnam: Stantonia gracilis van Achterberg, 1987, S. sumatrana Enderlein, 1908, and S. tianmushana Chen, He & Ma, 2004. A key to species of Stantonia from Vietnam, China, Russia, and Japan is provided. PMID:29362527

Three-dimensional and time-ordered surface-enhanced Raman scattering hotspot matrix.

PubMed

Liu, Honglin; Yang, Zhilin; Meng, Lingyan; Sun, Yudie; Wang, Jie; Yang, Liangbao; Liu, Jinhuai; Tian, Zhongqun

2014-04-09

The "fixed" or "flexible" design of plasmonic hotspots is a frontier area of research in the field of surface-enhanced Raman scattering (SERS). Most reported SERS hotspots have been shown to exist in zero-dimensional point-like, one-dimensional linear, or two-dimensional planar geometries. Here, we demonstrate a novel three-dimensional (3D) hotspot matrix that can hold hotspots between every two adjacent particles in 3D space, simply achieved by evaporating a droplet of citrate-Ag sols on a fluorosilylated silicon wafer. In situ synchrotron-radiation small-angle X-ray scattering (SR-SAXS), combined with dark-field microscopy and in situ micro-UV, was employed to explore the evolution of the 3D geometry and plasmonic properties of Ag nanoparticles in a single droplet. In such a droplet, there is a distinct 3D geometry with minimal polydispersity of particle size and maximal uniformity of interparticle distance, significantly different from the dry state. According to theoretical simulations, the liquid adhesive force promotes a closely packed assembly of particles, and the interparticle distance is not fixed but can be balanced in a small range by the interplay of the van der Waals attraction and electrostatic repulsion experienced by a particle. The "trapping well" for immobilizing particles in 3D space can result in a large number of hotspots in a 3D geometry. Both theoretical and experimental results demonstrate that the 3D hotspots are predictable and time-ordered in the absence of any sample manipulation. Use of the matrix not only produces giant Raman enhancement at least 2 orders of magnitude larger than that of dried substrates, but also provides the structural basis for trapping molecules. Even a single molecule of resonant dye can generate a large SERS signal. With a portable Raman spectrometer, the detection capability is also greatly improved for various analytes with different natures, including pesticides and drugs. This 3D hotspot matrix overcomes the long-standing limitations of SERS for the ultrasensitive characterization of various substrates and analytes and promises to transform SERS into a practical analytical technique.

Modeling Archean Subduction Initiation from Continental Spreading with a Free-Surface

NASA Astrophysics Data System (ADS)

Adams, A.; Thielmann, M.; Golabek, G.

2017-12-01

Earth is the only planet known to have plate tectonics, however the onset of plate tectonics and Earth's early tectonic environment are highly uncertain. Modern plate tectonics are characterized by the sinking of dense lithosphere at subduction zones; however this process may not have been feasible if Earth's interior was hotter in the Archean, resulting in thicker and more buoyant oceanic lithosphere than observed at present [van Hunen and van den Berg, 2008]. Previous studies have proposed gravitational spreading of early continents at passive margins as a mechanism to trigger early episodes of plate subduction using numerical simulations with a free-slip upper boundary condition [Rey et al., 2014]. This study utilizes 2D thermo-mechanical numerical experiments using the finite element code MVEP2 [Kaus, 2010; Thielmann et al., 2014] to investigate the viability of this mechanism for subduction initiation in an Archean mantle for both free-slip and free-surface models. Radiogenic heating, strain weakening, and eclogitization were systematically implemented to determine critical factors for modeling subduction initiation. In free-slip models, results show episodes of continent spreading and subduction initiation of oceanic lithosphere for low limiting yield stresses (100-150 MPa) and increasing continent width with no dependency on radiogenic heating, strain weakening, or eclogitization. For models with a free-surface, subduction initiation was observed at low limiting yield stresses (100-225 MPa) with increasing continent width and only in models with eclogitization. Initial lithospheric stress states were studied as a function of density and viscosity ratios between continent and oceanic lithosphere, and results indicate the magnitude of lithospheric stresses increases with increasing continental buoyancy. This work suggests continent spreading may trigger episodes of subduction in models with a free-surface with critical factors being low limiting yield stresses and eclogitization.

Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology

DTIC Science & Technology

2000-01-20

numbers for hydrogen-filled molecular structure, hydrogen-suppressed molecular structure, and van der Waals volume. Van der Waals...relative covalent radii Geometrical Vw van der Waals volume 3DW 3-D Wiener number for the hydrogen-suppressed geometric distance matrix...molecular structure, and van der Waals volume. Van der Waals volume, Vw (Bondi 1964). was calculated using Sybyl 6.1 from Tripos As- sociates. Inc