WorldWideScience

Sample records for model organic surfaces

  1. Modeling adsorption and reactions of organic molecules at metal surfaces.

    Science.gov (United States)

    Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-11-18

    CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic

  2. Modelling Organic Surfaces with Self-Assembled Monolayers

    Science.gov (United States)

    1989-05-01

    reactive organic liquids. Fluorinated thiols form monolayers that are more water and oil-repellent than Teflon. The hydrophobicity and oleophobicity of...and are both hydrophobic and oleophobic . The surface of a monolayer containing an approximately equal mixture of the two components 13 resembles a

  3. Modeling the surface tension of complex, reactive organic-inorganic mixtures

    Science.gov (United States)

    Schwier, A. N.; Viglione, G. A.; Li, Z.; McNeill, V. Faye

    2013-11-01

    Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2-6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski-Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic-inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.

  4. Modeling the surface tension of complex, reactive organic-inorganic mixtures

    Directory of Open Access Journals (Sweden)

    A. N. Schwier

    2013-01-01

    Full Text Available Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as cloud condensation nuclei (CCN ability. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2–6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well-described by a weighted Szyszkowski–Langmuir (S–L model which was first presented by Henning et al. (2005. Two approaches for modeling the effects of salt were tested: (1 the Tuckermann approach (an extension of the Henning model with an additional explicit salt term, and (2 a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2 for surface tension modeling because the Henning model (using data obtained from organic-inorganic systems and Tuckermann approach provide similar modeling fits and goodness of fit (χ2 values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.

  5. Modeling phase distribution of water-soluble organics in aqueous solutions using surface tension data

    Science.gov (United States)

    Cline, B.; Hiatt, J.; Aumann, E.; Cabrera, J.; Tabazadeh, A.

    2006-12-01

    A good fraction (greater than 30 percent) of submicron particle mass in the atmosphere is often composed of water-soluble organic carbon. Identifiable, water-miscible organics, such as, known sugars, small alcohols, small diacids, etc. comprise only a small fraction of the water-soluble mass (about 1-2 percent). Most of the water-soluble mass is often composed of unidentifiable, humic-like materials, which are commonly refereed to as HULIS. Humic substances are known to form colloids in aqueous solutions at very low aqueous concentrations. Thus, it is likely for HULIS to also be colloid-forming in aqueous solutions. Here, we present surface tension measurements of water-miscible and colloid-forming organics, using methanol and sodium laurate as analogs, respectively. By relating the change in surface tension to chemical potential of the solution, we determine a relationship between surface tension and the surface excess of solute; that is, the number of molecules of solute adsorbed at the surface. Assuming surface acts as a monolayer, we model the adsorption with a Langmuir isotherm to extract the surface excess as a function of solute mole fraction. This relationship allows us to calculate the solute's distribution between bulk and surface phases for methanol, and in bulk, surface and colloid phases for sodium laurate. A colloid of sodium laurate contains approximately 100 laurate anions in a spherical cluster. We present adsorption constants for methanol and sodium laurate (derived from our surface tension data), critical micelle concentration for sodium laurate (derived from our surface tension data), and all the other thermocehmical constants (obtained from the literature) required to constrain a model for determining phase partitioning of organics in aqueous solutions.

  6. Characterization of an organic acid analog model in Adirondack, New York, surface waters

    Science.gov (United States)

    Fakhraei, H.; Driscoll, C. T.

    2013-12-01

    Natural waters include a variety of organic matter that differs in composition and functional groups. Dissolved organic matter is important but difficult to characterize acidic and metal binding (e.g., Al) functional groups in chemical equilibrium models. In this study data from Adirondack Lake Survey were used to calibrate an organic acid analog model in order to quantify the influence of organic acids on surface water chemistry. The study sites in the Adirondack region of New York have diverse levels of dissolved organic carbon (DOC), used as a surrogate for organic acids. DOC in 55 Adirondack surface waters varies from 180 μmol C/l (in Little Echo Pond) to 1263 μmol C/l (in Sunday Pond). To reduce the variability inherited in the large raw data set, suite of mean observations was constructed by grouping and averaging measured data into pH intervals of 0.05 pH units from pH 4.15 to 7.3. A chemical equilibrium model, which includes major solutes in natural waters, was linked to an optimization algorithm (genetic algorithm) to calibrate a triprotic organic analog model which includes proton and aluminum binding by adjusting the dissociation constants and site density of DOC. The object of fitting procedure was to simultaneously minimize the discrepancy between observed and simulated pH, acid neutralizing capacity (ANC), organic monomeric aluminum and inorganic monomeric aluminum. A sensitivity analysis on calibrated values indicate that the speciation of the modeled solutes are most responsive to the dissociation constant of AlOrg= Al3+ + Org3- reaction (Org3- represents organic anion), the site density of DOC and the second H+ dissociation constant of the triprotic organic analog (i.e. H2Org- = 2H+ + Org3- reaction).

  7. A scale-bridging modeling approach for anisotropic organic molecules at patterned semiconductor surfaces

    OpenAIRE

    Kleppmann, Nicola; Klapp, Sabine H. L.

    2014-01-01

    Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. The efficiency of such devices strongly depends on the collective behavior of the adsorbed molecules. In the present paper we propose a novel, coarse-grained model addressing the condensed phases of a representative hybrid system, that is, para-sexiphenyl (6P) at zinc-oxide (ZnO). Within our model, intermolecular interactions are repre-...

  8. Permeability prediction of organic shale with generalized lattice Boltzmann model considering surface diffusion effect

    CERN Document Server

    Wang, Junjian; Kang, Qinjun; Rahman, Sheik S

    2016-01-01

    Gas flow in shale is associated with both organic matter (OM) and inorganic matter (IOM) which contain nanopores ranging in size from a few to hundreds of nanometers. In addition to the noncontinuum effect which leads to an apparent permeability of gas higher than the intrinsic permeability, the surface diffusion of adsorbed gas in organic pores also can influence the apparent permeability through its own transport mechanism. In this study, a generalized lattice Boltzmann model (GLBM) is employed for gas flow through the reconstructed shale matrix consisting of OM and IOM. The Expectation-Maximization (EM) algorithm is used to assign the pore size distribution to each component, and the dusty gas model (DGM) and generalized Maxwell-Stefan model (GMS) are adopted to calculate the apparent permeability accounting for multiple transport mechanisms including viscous flow, Knudsen diffusion and surface diffusion. Effects of pore radius and pressure on permeability of both IOM and OM as well as effects of Langmuir ...

  9. Do organic surface films on sea salt aerosols influence atmospheric chemistry? ─ a model study

    Directory of Open Access Journals (Sweden)

    R. von Glasow

    2007-11-01

    Full Text Available Organic material from the ocean's surface can be incorporated into sea salt aerosol particles often producing a surface film on the aerosol. Such an organic coating can reduce the mass transfer between the gas phase and the aerosol phase influencing sea salt chemistry in the marine atmosphere. To investigate these effects and their importance for the marine boundary layer (MBL we used the one-dimensional numerical model MISTRA. We considered the uncertainties regarding the magnitude of uptake reduction, the concentrations of organic compounds in sea salt aerosols and the oxidation rate of the organics to analyse the possible influence of organic surfactants on gas and liquid phase chemistry with a special focus on halogen chemistry. By assuming destruction rates for the organic coating based on laboratory measurements we get a rapid destruction of the organic monolayer within the first meters of the MBL. Larger organic initial concentrations lead to a longer lifetime of the coating but lead also to an unrealistically strong decrease of O3 concentrations as the organic film is destroyed by reaction with O3. The lifetime of the film is increased by assuming smaller reactive uptake coefficients for O3 or by assuming that a part of the organic surfactants react with OH. With regard to tropospheric chemistry we found that gas phase concentrations for chlorine and bromine species decreased due to the decreased mass transfer between gas phase and aerosol phase. Aqueous phase chlorine concentrations also decreased but aqueous phase bromine concentrations increased. Differences for gas phase concentrations are in general smaller than for liquid phase concentrations. The effect on gas phase NO2 or NO is very small (reduction less than 5% whereas liquid phase NO2 concentrations increased in some cases by nearly 100%. We list suggestions for further laboratory studies which are needed for improved model studies.

  10. Convective organization in the super-parameterized community atmosphere model with constant surface temperature

    Science.gov (United States)

    Kuang, Z.

    2015-12-01

    Organization in a moist convecting atmosphere is investigated using the super-parameterized community atmosphere model (SPCAM) in aquaplanet setting with constant surface temperature, with and without planetary rotation. Without radiative and surface feedbacks, convective organization is dominated by convectively coupled gravity waves without planetary rotation and convectively coupled equatorial waves when there is planetary rotation. This behavior is well captured when the cloud resolving model (CRM) in SPCAM is replaced by its linear response function, computed following Kuang (2010), for the state of radiative convective equilibrium (RCE). With radiative feedback, however, convection self-aggregates, and with planetary rotation, the tropical zonal wavenumber-frequency spectrum features a red noise background. These behaviors in the presence of the radiative feedback are not captured when the CRM is replaced by its linear response function around the RCE state with radiative feedback included in the construction. Implications to organization in a moist convecting atmosphere will be discussed. Kuang, Z., Linear response functions of a cumulus ensemble to temperature and moisture perturbations and implication to the dynamics of convectively coupled waves, J. Atmos. Sci., 67, 941-962, (2010)

  11. Novel Threadlike Structures May Be Present on the Large Animal Organ Surface: Evidence in Swine Model

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    Kyoung-Hee Bae

    2013-01-01

    Full Text Available Background. The types of embryonic development probably provoke different paths of novel threadlike structure (NTS development. The authors hypothesized that NTS may be easily observed on the surface of swine intestines by using trypan blue staining method and visualization under an optical microscope. Methods. General anesthesia was administered to 2 Yorkshire pigs. The abdominal walls of the pigs were carefully dissected along the medial alba. NTSs were identified on organ surfaces under a stereoscopic microscope after trypan blue staining. Isolated NTS specimens obtained from the large intestine were subjected to 4′,6-diamidino-2-phenylindole (DAPI staining and observed using the polarized light microscopy to confirm whether the obtained structure fits the definition of NTS. Results. We found elastic, semitransparent threadlike structures (forming a network structure that had a milky-white color in situ and in vivo in swine large intestines. The samples showed distinct extinction of polarized light at every 90 degrees, and nucleus was shown to be rod shaped by DAPI staining, indicating that they meet the criteria of NTS. Conclusion. We used a swine model to demonstrate that NTS may be present on large animal organ surfaces. Our results may permit similar studies by using human specimens.

  12. Organic chemistry on solid surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Zhen; Zaera, Francisco [Department of Chemistry, University of California, Riverside, CA 92521 (United States)

    2006-07-15

    Chemistry on solid surfaces is central to many areas of practical interest such as heterogeneous catalysis, tribology, electrochemistry, and materials processing. With the development of many surface-sensitive analytical techniques in the past decades, great advances have been possible in our understanding of such surface chemistry at the molecular level. Earlier studies with model systems, single crystals in particular, have provided rich information about the adsorption and reaction kinetics of simple inorganic molecules. More recently, the same approach has been expanded to the study of the surface chemistry of relatively complex organic molecules, in large measure in connection with the selective synthesis of fine chemicals and pharmaceuticals. In this report, the chemical reactions of organic molecules and fragments on solid surfaces, mainly on single crystals of metals but also on crystals of metal oxides, carbides, nitrides, phosphides, sulfides and semiconductors as well as on more complex models such as bimetallics, alloys, and supported particles, are reviewed. A scheme borrowed from the organometallic and organic chemistry literature is followed in which key examples of representative reactions are cited first, and general reactivity trends in terms of both the reactants and the nature of the surface are then identified to highlight important mechanistic details. An attempt has been made to emphasize recent advances, but key earlier examples are cited as needed. Finally, correlations between surface and organometallic and organic chemistry, the relevance of surface reactions to applied catalysis and materials functionalization, and some promising future directions in this area are briefly discussed. (author)

  13. A scale-bridging modeling approach for anisotropic organic molecules at patterned semiconductor surfaces.

    Science.gov (United States)

    Kleppmann, Nicola; Klapp, Sabine H L

    2015-02-14

    Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. The efficiency of such devices strongly depends on the collective behavior of the adsorbed molecules. In the present paper, we propose a novel, coarse-grained model addressing the condensed phases of a representative hybrid system, that is, para-sexiphenyl (6P) at zinc-oxide (ZnO). Within our model, intermolecular interactions are represented via a Gay-Berne potential (describing steric and van-der-Waals interactions) combined with the electrostatic potential between two linear quadrupoles. Similarly, the molecule-substrate interactions include a coupling between a linear molecular quadrupole to the electric field generated by the line charges characterizing ZnO(10-10). To validate our approach, we perform equilibrium Monte Carlo simulations, where the lateral positions are fixed to a 2D lattice, while the rotational degrees of freedom are continuous. We use these simulations to investigate orientational ordering in the condensed state. We reproduce various experimentally observed features such as the alignment of individual molecules with the line charges on the surface, the formation of a standing uniaxial phase with a herringbone structure, as well as the formation of a lying nematic phase.

  14. General models for the spectra of surface area scaling strategies of cells and organisms: fractality, geometric dissimilitude, and internalization.

    Science.gov (United States)

    Okie, Jordan G

    2013-03-01

    Surface areas and volumes of biological systems-from molecules to organelles, cells, and organisms-affect their biological rates and kinetics. Therefore, surface area-to-volume ratios and the scaling of surface area with volume profoundly influence ecology, physiology, and evolution. The zeroth-order geometric expectation is that surface area scales with body mass or volume as a power law with an exponent of two-thirds, with consequences for surface area-to-volume (SA : V) ratios and constraints on size; however, organisms have adaptations for altering the surface area scaling and SA : V ratios of their bodies and structures. The strategies fall into three groups: (1) fractal-like surface convolutions and crinkles; (2) classic geometric dissimilitude through elongating, flattening, fattening, and hollowing; and (3) internalization of surfaces. Here I develop general quantitative theory to model the spectra of effects of these strategies on SA : V ratios and surface area scaling, from exponents of less than two-thirds to superlinear scaling and mixed-power laws. Applying the theory to cells helps quantitatively evaluate the effects of membrane fractality, shape-shifting, vacuoles, vesicles, and mitochondria on surface area scaling, informing understanding of cell allometry, morphology, and evolution. Analysis of compiled data indicates that through hollowness and surface internalization, eukaryotic phytoplankton increase their effective surface area scaling, attaining near-linear scaling in larger cells. This unifying theory highlights the fundamental role of biological surfaces in metabolism and morphological evolution.

  15. Linking in Vitro Effects and Detected Organic Micropollutants in Surface Water Using Mixture-Toxicity Modeling.

    Science.gov (United States)

    Neale, Peta A; Ait-Aissa, Selim; Brack, Werner; Creusot, Nicolas; Denison, Michael S; Deutschmann, Björn; Hilscherová, Klára; Hollert, Henner; Krauss, Martin; Novák, Jiří; Schulze, Tobias; Seiler, Thomas-Benjamin; Serra, Helene; Shao, Ying; Escher, Beate I

    2015-12-15

    Surface water can contain countless organic micropollutants, and targeted chemical analysis alone may only detect a small fraction of the chemicals present. Consequently, bioanalytical tools can be applied complementary to chemical analysis to detect the effects of complex chemical mixtures. In this study, bioassays indicative of activation of the aryl hydrocarbon receptor (AhR), activation of the pregnane X receptor (PXR), activation of the estrogen receptor (ER), adaptive stress responses to oxidative stress (Nrf2), genotoxicity (p53) and inflammation (NF-κB) and the fish embryo toxicity test were applied along with chemical analysis to water extracts from the Danube River. Mixture-toxicity modeling was applied to determine the contribution of detected chemicals to the biological effect. Effect concentrations for between 0 to 13 detected chemicals could be found in the literature for the different bioassays. Detected chemicals explained less than 0.2% of the biological effect in the PXR activation, adaptive stress response, and fish embryo toxicity assays, while five chemicals explained up to 80% of ER activation, and three chemicals explained up to 71% of AhR activation. This study highlights the importance of fingerprinting the effects of detected chemicals.

  16. Computational modeling of luminous bacteria self-organization on the cylindrical container side surface

    Directory of Open Access Journals (Sweden)

    Žilvinas Ledas

    2013-09-01

    Full Text Available This paper deals with the computational modeling of the pattern formation of luminous bacteria. Two bacterial self-organization models are investigated – Keller-Segel diffusion-advection-reaction type equations and the model with additional oxygen equation. These models were applied for the modeling of fluid cultures of lux-gene engineered Escherichia coli in the cylindrical container as seen from the side in 2 dimensions and in quasi-1 dimension along the top three phase contact line. The spatiotemporal patterns were simulated by using the finite difference technique. By applying these models the influence of the cylindrical container depth on the pattern formation was investigated.

  17. Chemical equilibrium modeling of organic acids, pH, aluminum, and iron in Swedish surface waters.

    Science.gov (United States)

    Sjöstedt, Carin S; Gustafsson, Jon Petter; Köhler, Stephan J

    2010-11-15

    A consistent chemical equilibrium model that calculates pH from charge balance constraints and aluminum and iron speciation in the presence of natural organic matter is presented. The model requires input data for total aluminum, iron, organic carbon, fluoride, sulfate, and charge balance ANC. The model is calibrated to pH measurements (n = 322) by adjusting the fraction of active organic matter only, which results in an error of pH prediction on average below 0.2 pH units. The small systematic discrepancy between the analytical results for the monomeric aluminum fractionation and the model results is corrected for separately for two different fractionation techniques (n = 499) and validated on a large number (n = 3419) of geographically widely spread samples all over Sweden. The resulting average error for inorganic monomeric aluminum is around 1 µM. In its present form the model is the first internally consistent modeling approach for Sweden and may now be used as a tool for environmental quality management. Soil gibbsite with a log *Ks of 8.29 at 25°C together with a pH dependent loading function that uses molar Al/C ratios describes the amount of aluminum in solution in the presence of organic matter if the pH is roughly above 6.0.

  18. Inverse modelling of Köhler theory - Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species

    Science.gov (United States)

    Lowe, Samuel; Partridge, Daniel G.; Topping, David; Stier, Philip

    2016-09-01

    In this study a novel framework for inverse modelling of cloud condensation nuclei (CCN) spectra is developed using Köhler theory. The framework is established by using model-generated synthetic measurements as calibration data for a parametric sensitivity analysis. Assessment of the relative importance of aerosol physicochemical parameters, while accounting for bulk-surface partitioning of surface-active organic species, is carried out over a range of atmospherically relevant supersaturations. By introducing an objective function that provides a scalar metric for diagnosing the deviation of modelled CCN concentrations from synthetic observations, objective function response surfaces are presented as a function of model input parameters. Crucially, for the chosen calibration data, aerosol-CCN spectrum closure is confirmed as a well-posed inverse modelling exercise for a subset of the parameters explored herein. The response surface analysis indicates that the appointment of appropriate calibration data is particularly important. To perform an inverse aerosol-CCN closure analysis and constrain parametric uncertainties, it is shown that a high-resolution CCN spectrum definition of the calibration data is required where single-valued definitions may be expected to fail. Using Köhler theory to model CCN concentrations requires knowledge of many physicochemical parameters, some of which are difficult to measure in situ on the scale of interest and introduce a considerable amount of parametric uncertainty to model predictions. For all partitioning schemes and environments modelled, model output showed significant sensitivity to perturbations in aerosol log-normal parameters describing the accumulation mode, surface tension, organic : inorganic mass ratio, insoluble fraction, and solution ideality. Many response surfaces pertaining to these parameters contain well-defined minima and are therefore good candidates for calibration using a Monte Carlo Markov Chain (MCMC

  19. Molecular modeling of interactions between heavy crude oil and the soil organic matter coated quartz surface.

    Science.gov (United States)

    Wu, Guozhong; Zhu, Xinzhe; Ji, Haoqing; Chen, Daoyi

    2015-01-01

    Molecular dynamic (MD) simulation was applied to evaluate the mobility, diffusivity and partitioning of SARA (saturates, aromatics, resins, asphaltenes) fractions of heavy crude oil on soil organic matter (SOM) coated quartz surface. Four types of SOM were investigated including Leonardite humic acid, Temple-Northeastern-Birmingham humic acid, Chelsea soil humic acid and Suwannee river fulvic acid. The SOM aggregation at oil-quartz interface decreased the adsorption of SARA on the quartz surface by 13-83%. Although the SOM tended to promote asphaltenes aggregation, the overall mobility of SARA was significantly greater on SOM-quartz complex than on pure quartz. Particularly, the diffusion coefficient of asphaltenes and resins increased by up to one-order of magnitude after SOM addition. The SOM increased the overall oil adsorption capacity but also mobilized SARA by driving them from the viscous oil phase and rigid quartz to the elastic SOM. This highlighted the potential of SOM addition for increasing the bioavailability of heavy crude oil without necessarily increasing the environmental risks. The MD simulation was demonstrated to be helpful for interpreting the role of SOM and the host oil phase for the adsorption and partitioning of SARA molecules, which is the key for developing more realistic remediation appraisal for heavy crude oil in soils.

  20. Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

    Science.gov (United States)

    Sheppard, T. J.; Lozovoi, A. Y.; Pashov, D. L.; Kohanoff, J. J.; Paxton, A. T.

    2014-07-01

    As is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

  1. Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Sheppard, T. J.; Lozovoi, A. Y.; Kohanoff, J. J. [Atomistic Simulation Centre, School of Mathematics and Physics, Queen' s University Belfast, Belfast BT7 1NN, Northern Ireland (United Kingdom); Pashov, D. L.; Paxton, A. T., E-mail: Tony.Paxton@KCL.ac.uk [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)

    2014-07-28

    As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, namely, the Harris–Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

  2. Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material.

    Science.gov (United States)

    Howe, Joshua D; Liu, Yang; Flores, Luis; Dixon, David A; Sholl, David S

    2017-03-14

    To establish a model of metal-organic framework (MOF) surfaces and build an understanding of surface-specific ligand adsorption phenomena in MOFs, we present a computational study exploring multiple models of a series of MOF-2 nanosheet materials, "M-BDCs", with M = Zn, Cu, and Co and BDC = benzene-1,4-dicarboxylate. We study and assess the appropriateness of a series of models ranging from small clusters (18 atoms) to fully periodic sheet models. We additionally study the interactions of these models with acid gases and energy-relevant small molecules (CO, CO2, H2O, SO2, NO2, and H2S). We employ computational methods ranging from DFT with various exchange-correlation functionals to perturbative and coupled-cluster methods. For these systems, we present binding energies and enthalpies with the various ligands studied as well as IR frequency shifts for the normal modes of these ligands upon complexation with the open-metal sites of these materials. Our calculations lead to an understanding of phenomena unique to MOF surfaces and the importance of the periodicity in these materials in capturing surface-specific adsorption behaviors.

  3. Modelling the cloud condensation nucleus activity of organic acids on the basis of surface tension and osmolality measurements

    Directory of Open Access Journals (Sweden)

    Z. Varga

    2007-09-01

    Full Text Available In this study vapour pressure osmometry was used to determine water activity in the solutions of organic acids. The surface tension of the solutions was also monitored in parallel and then Köhler curves were calculated for nine organic acids (oxalic, malonic, succinic, glutaric, adipic, maleic, malic, citric and cis-pinonic. Surface tension depression is negligible for most of the organic acids in dilute (≤1 w/w% solutions. Therefore, these compounds affect equilibrium vapour pressure only in the beginning phase of droplet formation when the droplet solution is more concentrated but not necessarily at the critical size. An exception is cis-pinonic acid which remarkably depress surface tension also in dilute (0.1 w/w% solution and hence at the critical point. The surface tension of organic acid solutions is influenced by the solubility of the compound, the length of the carbon chain and also by the polar functional groups present in the molecule. Similarly to surface tension solubility plays an important role also in water activity: compounds with higher solubility (e.g. malonic, maleic and glutaric acid reduce water activity significantly in the early phase of droplet formation while less soluble acids (e.g. succinic and adipic acid are saturated in small droplets and the solution starts diluting only in bigger droplets. As a consequence, compounds with lower solubility have a minor effect on water activity in the early phase of droplet formation. To deduce the total effect Köhler curves were calculated and critical supersaturations (Sc were determined for the organic acids using measured surface tension and water activity. It was found that critical supersaturation grew with growing carbon number. Oxalic acid had the lowest critical supersaturation in the size range studied and it was comparable to the activation of ammonium sulphate. The Sc values obtained in this study were compared to data from CCNC

  4. Impacts of snow and organic soils parameterization on northern Eurasian soil temperature profiles simulated by the ISBA land surface model

    Science.gov (United States)

    Decharme, Bertrand; Brun, Eric; Boone, Aaron; Delire, Christine; Le Moigne, Patrick; Morin, Samuel

    2016-04-01

    In this study we analyzed how an improved representation of snowpack processes and soil properties in the multilayer snow and soil schemes of the Interaction Soil-Biosphere-Atmosphere (ISBA) land surface model impacts the simulation of soil temperature profiles over northern Eurasian regions. For this purpose, we refine ISBA's snow layering algorithm and propose a parameterization of snow albedo and snow compaction/densification adapted from the detailed Crocus snowpack model. We also include a dependency on soil organic carbon content for ISBA's hydraulic and thermal soil properties. First, changes in the snowpack parameterization are evaluated against snow depth, snow water equivalent, surface albedo, and soil temperature at a 10 cm depth observed at the Col de Porte field site in the French Alps. Next, the new model version including all of the changes is used over northern Eurasia to evaluate the model's ability to simulate the snow depth, the soil temperature profile, and the permafrost characteristics. The results confirm that an adequate simulation of snow layering and snow compaction/densification significantly impacts the snowpack characteristics and the soil temperature profile during winter, while the impact of the more accurate snow albedo computation is dominant during the spring. In summer, the accounting for the effect of soil organic carbon on hydraulic and thermal soil properties improves the simulation of the soil temperature profile. Finally, the results confirm that this last process strongly influences the simulation of the permafrost active layer thickness and its spatial distribution.

  5. Inverse modelling of Köhler theory - Part 1: A response surface analysis of CCN spectra with respect to surface-active organic species

    Science.gov (United States)

    Lowe, Samuel; Partridge, Daniel; Topping, David; Stier, Philip

    2016-04-01

    partitioning process. The response surface sensitivity analysis identifies the accumulation mode concentration and surface tension to be the most sensitive parameters. The organic:inorganic mass ratio, insoluble fraction , solution ideality and mean diameter and geometric standard deviation of the accumulation mode showed significant sensitivity while chemical properties of the organic exhibited little sensitivity within parametric uncertainties. Parameters such as surface tension and solution ideality, can introduce considerable parametric uncertainty to models and are therefore particularly good candidates for further parameter calibration studies. A complete treatment of bulk-surface partitioning is found to model CCN spectra similar to those calculated using classical Köhler Theory with the surface tension of a pure water drop, as found in traditional sensitivity analysis studies. In addition, the sensitivity of CCN spectra to perturbations in the partitioning parameters K and Γ was found to be negligible. As a result, this study supports previously held recommendations that complex surfactant effects might be neglected and continued use of classical Köhler Theory in GCMs is recommended to avoid additional computational burden.

  6. Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals.

    Science.gov (United States)

    Wang, Linjun; Beljonne, David

    2013-06-06

    Two distinct pictures are usually evoked when modeling charge transport in organic crystals, that is, band and hopping models, the signature of which is conveyed by a characteristic temperature dependence of mobility. Here, we present a novel flexible surface hopping approach compliant with general Hamiltonians that is able to grasp the crossover from hopping to band-like transport regimes. This approach is applied to solve a one-dimensional mixed quantum-classical model and to calculate the temperature dependence of charge mobility along with the degree of charge spatial localization. It is found that the roles of both local and nonlocal electron-phonon couplings strongly depend on the intrinsic charge localization strength.

  7. Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

    Science.gov (United States)

    Costa, Dominique; Pradier, Claire-Marie; Tielens, Frederik; Savio, Letizia

    2015-12-01

    Understanding the bio-physical-chemical interactions at nanostructured biointerfaces and the assembly mechanisms of so-called hybrid nano-composites is nowadays a key issue for nanoscience in view of the many possible applications foreseen. The contribution of surface science in this field is noteworthy since, using a bottom-up approach, it allows the investigation of the fundamental processes at the basis of complex interfacial phenomena and thus it helps to unravel the elementary mechanisms governing them. Nowadays it is well demonstrated that a wide variety of different molecular assemblies can form upon adsorption of small biomolecules at surfaces. The geometry of such self-organized structures can often be tuned by a careful control of the experimental conditions during the deposition process. Indeed an impressive number of studies exists (both experimental and - to a lesser extent - theoretical), which demonstrates the ability of molecular self-assembly to create different structural motifs in a more or less predictable manner, by tuning the molecular building blocks as well as the metallic substrate. In this frame, amino acids and small peptides at surfaces are key, basic, systems to be studied. The amino acids structure is simple enough to serve as a model for the chemisorption of biofunctional molecules, but their adsorption at surfaces has applications in surface functionalization, in enantiospecific catalysis, biosensing, shape control of nanoparticles or in emerging fields such as "green" corrosion inhibition. In this paper we review the most recent advances in this field. We shall start from the adsorption of amino acids at metal surfaces and we will evolve then in the direction of more complex systems, in the light of the latest improvements of surface science techniques and of computational methods. On one side, we will focus on amino acids adsorption at oxide surfaces, on the other on peptide adsorption both at metal and oxide substrates. Particular

  8. Surface tensions of multi-component mixed inorganic/organic aqueous systems of atmospheric significance: measurements, model predictions and importance for cloud activation predictions

    Directory of Open Access Journals (Sweden)

    D. O. Topping

    2006-11-01

    Full Text Available In order to predict the physical properties of aerosol particles, it is necessary to adequately capture the behaviour of the ubiquitous complex organic components. One of the key properties which may affect this behaviour is the contribution of the organic components to the surface tension of aqueous particles in the moist atmosphere. Whilst the qualitative effect of organic compounds on solution surface tensions has been widely reported, our quantitative understanding on mixed organic and mixed inorganic/organic systems is limited.  Furthermore, it is unclear whether models that exist in the literature can reproduce the surface tension variability for binary and higher order multi-component organic and mixed inorganic/organic systems of atmospheric significance. The current study aims to resolve both issues to some extent. Surface tensions of single and multiple solute aqueous solutions were measured and compared with predictions from a number of model treatments. On comparison with binary organic systems, two predictive models found in the literature provided a range of values resulting from sensitivity to calculations of pure component surface tensions.  Results indicate that a fitted model can capture the variability of the measured data very well, producing the lowest average percentage deviation for all compounds studied.  The performance of the other models varies with compound and choice of model parameters. The behaviour of ternary mixed inorganic/organic systems was unreliably captured by using a predictive scheme and this was composition dependent. For more "realistic" higher order systems, entirely predictive schemes performed poorly. It was found that use of the binary data in a relatively simple mixing rule, or modification of an existing thermodynamic model with parameters derived from binary data, was able to accurately capture the surface tension variation with concentration. Thus, it would appear that in order to model

  9. A modeling approach to estimate the solar disinfection of viral indicator organisms in waste stabilization ponds and surface waters.

    Science.gov (United States)

    Kohn, Tamar; Mattle, Michael J; Minella, Marco; Vione, Davide

    2016-01-01

    Sunlight is known to be a pertinent factor governing the infectivity of waterborne viruses in the environment. Sunlight inactivates viruses via endogenous inactivation (promoted by absorption of solar light in the UVB range by the virus) and exogenous processes (promoted by adsorption of sunlight by external chromophores, which subsequently generate inactivating reactive species). The extent of inactivation is still difficult to predict, as it depends on multiple parameters including virus characteristics, solution composition, season and geographical location. In this work, we adapted a model typically used to estimate the photodegradation of organic pollutants, APEX, to explore the fate of two commonly used surrogates of human viruses (coliphages MS2 and ϕX174) in waste stabilization pond and natural surface water. Based on experimental data obtained in previous work, we modeled virus inactivation as a function of water depth and composition, as well as season and latitude, and we apportioned the contributions of the different inactivation processes to total inactivation. Model results showed that ϕX174 is inactivated more readily than MS2, except at latitudes >60°. ϕX174 inactivation varies greatly with both season (20-fold) and latitude (10-fold between 0 and 60°), and is dominated by endogenous inactivation under all solution conditions considered. In contrast, exogenous processes contribute significantly to MS2 inactivation. Because exogenous inactivation can be promoted by longer wavelengths, which are less affected by changes in season and latitude, MS2 exhibits smaller fluctuations in inactivation throughout the year (10-fold) and across the globe (3-fold between 0 and 60°) compared to ϕX174. While a full model validation is currently not possible due to the lack of sufficient field data, our estimated inactivation rates corresponded well to those reported in field studies. Overall, this study constitutes a step toward estimating microbial water

  10. L-Band Relative Permittivity of Organic Soil Surface Layers—A New Dataset of Resonant Cavity Measurements and Model Evaluation

    Directory of Open Access Journals (Sweden)

    Simone Bircher

    2016-12-01

    Full Text Available Global surface soil moisture products are derived from passive L-band microwave satellite observations. The applied retrieval algorithms include dielectric models (relating soil water content to relative permittivity developed for mineral soils. First efforts to generate equivalent models for areas where organic surface layers are present such as in the high-latitude regions have recently been undertaken. The objective of this study was to improve our still insufficient understanding of L-band emission of organic substrates in prospect of enhancing soil moisture estimations in the high latitudes undergoing most rapid climatic changes. To this end, L-band relative permittivity measurements using a resonant cavity were carried out on a wide range of organic surface layer types collected at different sites. This dataset was used to evaluate two already existing models for organic substrates. Some samples from underlying mineral layers were considered for comparison. In agreement with theory the bulk relative permittivity measured in organic substrate was decreased due to an increased bound water fraction (where water molecules are rotationally hindered compared to the measured mineral material and corresponding output of the dielectric model for mineral soils used in satellite algorithms. No distinct differences in dielectric response were detected in the measurements from various organic layer types, suggesting a generally uniform L-band emission behavior. This made it possible to fit a simple empirical model to the data obtained from all collected organic samples. Outputs of the two existing models both based on only one organic surface layer type were found to lie within the spread of our measured data, and in close proximity to the derived simple model. This general consensus strengthened confidence in the validity of all these models. The simple model should be suitable for satellite soil moisture retrieval applications as it is calibrated on

  11. Surface tensions of multi-component mixed inorganic/organic aqueous systems of atmospheric significance: measurements, model predictions and importance for cloud activation predictions

    Directory of Open Access Journals (Sweden)

    D. O. Topping

    2007-01-01

    Full Text Available In order to predict the physical properties of aerosol particles, it is necessary to adequately capture the behaviour of the ubiquitous complex organic components. One of the key properties which may affect this behaviour is the contribution of the organic components to the surface tension of aqueous particles in the moist atmosphere. Whilst the qualitative effect of organic compounds on solution surface tensions has been widely reported, our quantitative understanding on mixed organic and mixed inorganic/organic systems is limited. Furthermore, it is unclear whether models that exist in the literature can reproduce the surface tension variability for binary and higher order multi-component organic and mixed inorganic/organic systems of atmospheric significance. The current study aims to resolve both issues to some extent. Surface tensions of single and multiple solute aqueous solutions were measured and compared with predictions from a number of model treatments. On comparison with binary organic systems, two predictive models found in the literature provided a range of values resulting from sensitivity to calculations of pure component surface tensions. Results indicate that a fitted model can capture the variability of the measured data very well, producing the lowest average percentage deviation for all compounds studied. The performance of the other models varies with compound and choice of model parameters. The behaviour of ternary mixed inorganic/organic systems was unreliably captured by using a predictive scheme and this was dependent on the composition of the solutes present. For more atmospherically representative higher order systems, entirely predictive schemes performed poorly. It was found that use of the binary data in a relatively simple mixing rule, or modification of an existing thermodynamic model with parameters derived from binary data, was able to accurately capture the surface tension variation with concentration. Thus

  12. Self-Organization of Bioinspired Fibrous Surfaces

    Science.gov (United States)

    Kang, Sung Hoon

    Nature uses fibrous surfaces for a wide range of functions such as sensing, adhesion, structural color, and self-cleaning. However, little is known about how fiber properties enable them to self-organize into diverse and complex functional forms. Using polymeric micro/nanofiber arrays with tunable properties as model systems, we demonstrate how the combination of mechanical and surface properties can be harnessed to transform an array of anchored nanofibers into a variety of complex, hierarchically organized dynamic functional surfaces. We show that the delicate balance between fiber elasticity and surface adhesion plays a critical role in determining the shape, chirality, and hierarchy of the assembled structures. We further report a strategy for controlling the long-range order of fiber assemblies by manipulating the shape and movement of the liquid-vapor interface. Our study provides fundamental understanding of the pattern formation by self-organization of bioinspired fibrous surfaces. Moreover, our new strategies offer a foundation for designing a vast assortment of functional surfaces with adhesive, optical, water-repellent, capture and release, and many more capabilities with the structural and dynamic sophistication of their biological counterparts.

  13. Characteristics of organic soil in black spruce forests: implications for the application of land surface and ecosystem models in cold regions

    Science.gov (United States)

    Shuhua Yi; Kristen Manies; Jennifer Harden; David. McGuire

    2009-01-01

    Soil organic layers (OL) play an important role in land-atmosphere exchanges of water, energy and carbon in cold environments. The proper implementation of OL in land surface and ecosystem models is important for predicting dynamic responses to climate warming. Based on the analysis of OL samples of black spruce (Picea mariana), we recommend that...

  14. Effects of Surface-Engineered Nanoparticle-Based Dispersants for Marine Oil Spills on the Model Organism Artemia franciscana

    OpenAIRE

    Rodd, April L.; Creighton, Megan A.; Vaslet, Charles A.; Rangel-Mendez, J. Rene; Hurt, Robert H.; Kane, Agnes B.

    2014-01-01

    Fine particles are under active consideration as alternatives to chemical dispersants for large-scale petroleum spills. Fine carbon particles with engineered surface chemistry have been shown to stabilize oil-in-water emulsions, but the environmental impacts of large-scale particle introduction to the marine environment are unknown. Here we study the impact of surface-engineered carbon-black materials on brine shrimp (Artemia franciscana) as a model marine microcrustacean. Mortality was chara...

  15. Ag nanoparticles: size- and surface-dependent effects on model aquatic organisms and uptake evaluation with NanoSIMS.

    Science.gov (United States)

    Georgantzopoulou, Anastasia; Balachandran, Yekkuni L; Rosenkranz, Philipp; Dusinska, Maria; Lankoff, Anna; Wojewodzka, Maria; Kruszewski, Marcin; Guignard, Cédric; Audinot, Jean-Nicolas; Girija, Shanmugam; Hoffmann, Lucien; Gutleb, Arno C

    2013-11-01

    This study aims to assess the effects of Ag particles synthesised by a chemical (Ag 20, 200 nm) and biological method (Ag 23, 27 nm) in aquatic organisms: the bacterium Vibrio fischeri, the alga Desmodesmus subspicatus and the crustacean Daphnia magna. Ag particles exerted toxic effects in all organisms studied with Ag particles 23 nm being the most potent. Although soluble Ag was released in all media, the differences between the tested Ag particles still cannot be explained solely based on soluble Ag. NanoSIMS analysis performed with D. magna showed that apart from their localisation in the gut lumen, Ag 200 nm and Ag NPs 23 nm seemed to pass through the epithelial barrier as well. Ag NPs 23 nm localised in specific areas seemed to be within the ovaries. This study strengthens the argument that size, method of synthesis as well as surface chemistry may affect the uptake and toxic effects of Ag NPs.

  16. The INCOMPASS project field and modelling campaign: Interaction of Convective Organization and Monsoon Precipitation, Atmosphere, Surface and Sea

    Science.gov (United States)

    Turner, Andrew; Bhat, Ganapati; Evans, Jonathan; Madan, Ranju; Marsham, John; Martin, Gill; Mitra, Ashis; Mrudula, Gm; Parker, Douglas; Pattnaik, Sandeep; Rajagopal, En; Taylor, Christopher; Tripathi, Sachchida

    2017-04-01

    The INCOMPASS project uses data from a field and aircraft measurement campaign during the 2016 monsoon onset to better understand and predict monsoon rainfall. The monsoon supplies the majority of water in South Asia, however modelling and forecasting the monsoon from days to the season ahead is limited by large model errors that develop quickly. Likely problems lie in physical parametrizations such as convection, the boundary layer and land surface. At the same time, lack of detailed observations prevents more thorough understanding of monsoon circulation and its interaction with the land surface; a process governed by boundary layer and convective cloud dynamics. From May to July 2016, INCOMPASS used a modified BAe-146 jet aircraft operated by the UK Facility for Airborne Atmospheric Measurements (FAAM), for the first project of this scale in India. The India and UK team flew around 100 hours of science sorties from bases in northern and southern India. Flights from Lucknow in the northern plains took measurements to the west and southeast to allow sampling of the complete contrast from dry desert air to the humid environment over the north Bay of Bengal. These routes were repeated in the pre-monsoon and monsoon phases, measuring contrasting surface and boundary layer structures. In addition, flights from the southern base in Bengaluru measured contrasts from the Arabian Sea, across the intense rains of the Western Ghats mountains, over the rain shadow in southeast India and over the southern Bay of Bengal. Flight planning was performed with the aid of forecasts from a new UK Met Office 4km limited area model. INCOMPASS also installed a network of surface flux towers, as well as operating a cloud-base ceilometer and performing intensive radiosonde launches from a supersite in Kanpur. Here we will outline preliminary results from the field campaign including new observations of the surface, boundary layer structure and atmospheric profiles from aircraft data. We

  17. Chemical Force Spectroscopy Evidence Supporting the Layer-by-Layer Model of Organic Matter Binding to Iron (oxy)Hydroxide Mineral Surfaces

    KAUST Repository

    Chassé, Alexander W.

    2015-08-18

    © 2015 American Chemical Society. The adsorption of dissolved organic matter (DOM) to metal (oxy)hydroxide mineral surfaces is a critical step for C sequestration in soils. Although equilibrium studies have described some of the factors controlling this process, the molecular-scale description of the adsorption process has been more limited. Chemical force spectroscopy revealed differing adhesion strengths of DOM extracted from three soils and a reference peat soil material to an iron (oxy)hydroxide mineral surface. The DOM was characterized using ultrahigh-resolution negative ion mode electrospray ionization Fourier Transform ion cyclotron resonance mass spectrometry. The results indicate that carboxyl-rich aromatic and N-containing aliphatic molecules of DOM are correlated with high adhesion forces. Increasing molecular mass was shown to decrease the adhesion force between the mineral surface and the DOM. Kendrick mass defect analysis suggests that mechanisms involving two carboxyl groups result in the most stable bond to the mineral surface. We conceptualize these results using a layer-by-layer "onion" model of organic matter stabilization on soil mineral surfaces.

  18. Chemical Force Spectroscopy Evidence Supporting the Layer-by-Layer Model of Organic Matter Binding to Iron (oxy)Hydroxide Mineral Surfaces.

    Science.gov (United States)

    Chassé, Alexander W; Ohno, Tsutomu; Higgins, Steven R; Amirbahman, Aria; Yildirim, Nadir; Parr, Thomas B

    2015-08-18

    The adsorption of dissolved organic matter (DOM) to metal (oxy)hydroxide mineral surfaces is a critical step for C sequestration in soils. Although equilibrium studies have described some of the factors controlling this process, the molecular-scale description of the adsorption process has been more limited. Chemical force spectroscopy revealed differing adhesion strengths of DOM extracted from three soils and a reference peat soil material to an iron (oxy)hydroxide mineral surface. The DOM was characterized using ultrahigh-resolution negative ion mode electrospray ionization Fourier Transform ion cyclotron resonance mass spectrometry. The results indicate that carboxyl-rich aromatic and N-containing aliphatic molecules of DOM are correlated with high adhesion forces. Increasing molecular mass was shown to decrease the adhesion force between the mineral surface and the DOM. Kendrick mass defect analysis suggests that mechanisms involving two carboxyl groups result in the most stable bond to the mineral surface. We conceptualize these results using a layer-by-layer "onion" model of organic matter stabilization on soil mineral surfaces.

  19. Quantitative modelling of the surface plasmon resonances of metal nanoclusters sandwiched between dielectric layers: the influence of nanocluster size, shape and organization

    Energy Technology Data Exchange (ETDEWEB)

    Toudert, J; Babonneau, D; Simonot, L; Camelio, S; Girardeau, T [PHYMAT, UMR CNRS 6630, Batiment SP2MI, Boulevard Marie et Pierre Curie, 86962 Futuroscope Chasseneuil (France)], E-mail: johann.toudert@gmail.com

    2008-03-26

    The effects of size, shape and organization on the surface plasmon resonances of Ag nanoclusters sandwiched between Si{sub 3}N{sub 4} layers are studied by transmission electron microscopy and anisotropic spectroscopic ellipsometry. We present an easy-to-handle model that quantitatively links the nanostructure and optical response of the films, which are considered as dielectric/metal:dielectric/dielectric trilayers, with the central nanocomposite layer being an effective medium whose optical properties are described by an anisotropic dielectric tensor. The components of this tensor are calculated using a generalization of the Yamaguchi theory taking into account the real organization, size and shape distributions of ellipsoidal nanoclusters, whose electronic properties are assumed to reflect shape-dependent finite size effects. Using this model, it is shown that the optical response of the films in the visible range is dominated by the excitation of the surface plasmon resonance of the clusters along their in-plane long axis, while no surface plasmon resonance resulting from an excitation along their in-plane short axis can be observed due to damping effects. Moreover, the spectral position of this resonance appears to be mainly affected by the average shape of the clusters, and weakly by their size, their shape distribution and the electromagnetic interaction between them.

  20. The incorporation of an organic soil layer in the Noah-MP land surface model and its evaluation over a boreal aspen forest

    Science.gov (United States)

    Chen, Liang; Li, Yanping; Chen, Fei; Barr, Alan; Barlage, Michael; Wan, Bingcheng

    2016-07-01

    A thick top layer of organic matter is a dominant feature in boreal forests and can impact land-atmosphere interactions. In this study, the multi-parameterization version of the Noah land surface model (Noah-MP) was used to investigate the impact of incorporating a forest-floor organic soil layer on the simulated surface energy and water cycle components at the BERMS Old Aspen site (OAS) field station in central Saskatchewan, Canada. Compared to a simulation without an organic soil parameterization (CTL), the Noah-MP simulation with an organic soil (OGN) improved Noah-MP-simulated soil temperature profiles and soil moisture at 40-100 cm, especially the phase and amplitude (Seasonal cycle) of soil temperature below 10 cm. OGN also enhanced the simulation of sensible and latent heat fluxes in spring, especially in wet years, which is mostly related to the timing of spring soil thaw and warming. Simulated top-layer soil moisture is better in OGN than that in CTL. The effects of including an organic soil layer on soil temperature are not uniform throughout the soil depth and are more prominent in summer. For drought years, the OGN simulation substantially modified the partitioning of water between direct soil evaporation and vegetation transpiration. For wet years, the OGN-simulated latent heat fluxes are similar to CTL except for the spring season when OGN produced less evaporation, which was closer to observations. Including organic soil produced more subsurface runoff and resulted in much higher runoff throughout the freezing periods in wet years.

  1. Modeling dynamics of {sup 137}Cs in forest surface environments: Application to a contaminated forest site near Fukushima and assessment of potential impacts of soil organic matter interactions

    Energy Technology Data Exchange (ETDEWEB)

    Ota, Masakazu, E-mail: ohta.masakazu@jaea.go.jp; Nagai, Haruyasu; Koarashi, Jun

    2016-05-01

    A process-based model for {sup 137}Cs transfer in forest surface environments was developed to assess the dynamic behavior of Fukushima-derived {sup 137}Cs in a Japanese forest. The model simulation successfully reproduced the observed data from 3 year migration of {sup 137}Cs in the organic and mineral soil layers at a contaminated forest near Fukushima. The migration of {sup 137}Cs from the organic layer to the mineral soil was explained by the direct deposition pattern on the forest floor and the turnover of litter materials in the organic layer under certain ecological conditions. Long-term predictions indicated that more than 90% of the deposited {sup 137}Cs would remain within the top 5 cm of the soil for up to 30 years after the accident, suggesting that the forest acts as an effective long-term reservoir of {sup 137}Cs with limited transfer via the groundwater pathway. The model was also used to explore the potential impacts of soil organic matter (SOM) interactions on the mobility and bioavailability of {sup 137}Cs in the soil–plant system. The simulation results for hypothetical organic soils with modified parameters of {sup 137}Cs turnover revealed that the SOM-induced reduction of {sup 137}Cs adsorption elevates the fraction of dissolved {sup 137}Cs in the soil solution, thereby increasing the soil-to-plant transfer of {sup 137}Cs without substantially altering the fractional distribution of {sup 137}Cs in the soil. Slower fixation of {sup 137}Cs on the flayed edge site of clay minerals and enhanced mobilization of the clay-fixed {sup 137}Cs in organic-rich soils also appeared to elevate the soil-to-plant transfer of {sup 137}Cs by increasing the fraction of the soil-adsorbed (exchangeable) {sup 137}Cs. A substantial proportion (approximate 30%–60%) of {sup 137}Cs in these organic-rich soils was transferred to layers deeper than 5 cm decades later. These results suggested that SOM influences the behavior of {sup 137}Cs in forests over a prolonged

  2. Molecular modeling of organic corrosion inhibitors: why bare metal cations are not appropriate models of oxidized metal surfaces and solvated metal cations.

    Science.gov (United States)

    Kokalj, Anton

    2014-01-01

    The applicability of various models of oxidized metal surfaces - bare metal cations, clusters of various size, and extended (periodic) slabs - that are used in the field of quantum-chemical modeling of corrosion inhibitors is examined and discussed. As representative model systems imidazole inhibitor, MgO surface, and solvated Mg(2+) ion are considered by means of density-functional-theory calculations. Although the results of cluster models are prone to cluster size and shape effects, the clusters of moderate size seem useful at least for qualitative purposes. In contrast, the bare metal cations are useless not only as models of oxidized surfaces but also as models of solvated cations, because they bind molecules several times stronger than the more appropriate models. In particular, bare Mg(2+) binds imidazole by 5.9 eV, while the slab model of MgO(001) by only 0.35 eV. Such binding is even stronger for 3+ cations, e.g., bare Al(3+) binds imidazole by 17.9 eV. The reasons for these fantastically strong binding energies are discussed and it is shown that the strong bonding is predominantly due to electron charge transfer from molecule to metal cation, which stems from differences between molecular and metal ionization potentials.

  3. Modelling the fate of hydrophobic organic contaminants in a boreal forest catchment: a cross disciplinary approach to assessing diffuse pollution to surface waters.

    Science.gov (United States)

    Bergknut, Magnus; Meijer, Sandra; Halsall, Crispin; Agren, Anneli; Laudon, Hjalmar; Köhler, Stephan; Jones, Kevin C; Tysklind, Mats; Wiberg, Karin

    2010-09-01

    The fate of hydrophobic organic compounds (HOCs) in soils and waters in a northern boreal catchment was explored through the development of a chemical fate model in a well-characterised catchment system dominated by two land types: forest and mire. Input was based solely on atmospheric deposition, dominated by accumulation in the winter snowpack. Release from soils was governed by the HOC concentration in soil, the soil organic carbon fraction and soil-water DOC content. The modelled export of selected HOCs in surface waters ranged between 11 and 250 ng day(-1) during the snow covered period, compared to 200 and 9600 ng/d during snow-melt; highlighting the importance of the snow pack as a source of these chemicals. The predicted levels of HOCs in surface water were in reasonable agreement to a limited set of measured values, although the model tended to over predict concentrations of HOCs for the forested sub-catchment, by over an order of magnitude in the case of hexachlorobenzene and PCB 180. This possibly reflects both the heterogeneity of the forest soils and the complicated and changing hydrology experienced between the different seasons.

  4. Hydrological land surface modelling

    DEFF Research Database (Denmark)

    Ridler, Marc-Etienne Francois

    to imperfect model forecasts. It remains a crucial challenge to account for system uncertainty, so as to provide model outputs accompanied by a quantified confidence interval. Properly characterizing and reducing uncertainty opens-up the opportunity for risk-based decision-making and more effective emergency...... and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface...... temperature are explored in a multi-objective calibration experiment to optimize the parameters in a SVAT model in the Sahel. The two satellite derived variables were effective at constraining most land-surface and soil parameters. A data assimilation framework is developed and implemented with an integrated...

  5. Organic chemistry on Titan: Surface interactions

    Science.gov (United States)

    Thompson, W. Reid; Sagan, Carl

    1992-01-01

    The interaction of Titan's organic sediments with the surface (solubility in nonpolar fluids) is discussed. How Titan's sediments can be exposed to an aqueous medium for short, but perhaps significant, periods of time is also discussed. Interactions with hydrocarbons and with volcanic magmas are considered. The alteration of Titan's organic sediments over geologic time by the impacts of meteorites and comets is discussed.

  6. Hydrological land surface modelling

    DEFF Research Database (Denmark)

    Ridler, Marc-Etienne Francois

    Recent advances in integrated hydrological and soil-vegetation-atmosphere transfer (SVAT) modelling have led to improved water resource management practices, greater crop production, and better flood forecasting systems. However, uncertainty is inherent in all numerical models ultimately leading...... and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface...... hydrological and tested by assimilating synthetic hydraulic head observations in a catchment in Denmark. Assimilation led to a substantial reduction of model prediction error, and better model forecasts. Also, a new assimilation scheme is developed to downscale and bias-correct coarse satellite derived soil...

  7. Modeling dynamics of (137)Cs in forest surface environments: Application to a contaminated forest site near Fukushima and assessment of potential impacts of soil organic matter interactions.

    Science.gov (United States)

    Ota, Masakazu; Nagai, Haruyasu; Koarashi, Jun

    2016-05-01

    A process-based model for (137)Cs transfer in forest surface environments was developed to assess the dynamic behavior of Fukushima-derived (137)Cs in a Japanese forest. The model simulation successfully reproduced the observed data from 3year migration of (137)Cs in the organic and mineral soil layers at a contaminated forest near Fukushima. The migration of (137)Cs from the organic layer to the mineral soil was explained by the direct deposition pattern on the forest floor and the turnover of litter materials in the organic layer under certain ecological conditions. Long-term predictions indicated that more than 90% of the deposited (137)Cs would remain within the top 5cm of the soil for up to 30years after the accident, suggesting that the forest acts as an effective long-term reservoir of (137)Cs with limited transfer via the groundwater pathway. The model was also used to explore the potential impacts of soil organic matter (SOM) interactions on the mobility and bioavailability of (137)Cs in the soil-plant system. The simulation results for hypothetical organic soils with modified parameters of (137)Cs turnover revealed that the SOM-induced reduction of (137)Cs adsorption elevates the fraction of dissolved (137)Cs in the soil solution, thereby increasing the soil-to-plant transfer of (137)Cs without substantially altering the fractional distribution of (137)Cs in the soil. Slower fixation of (137)Cs on the flayed edge site of clay minerals and enhanced mobilization of the clay-fixed (137)Cs in organic-rich soils also appeared to elevate the soil-to-plant transfer of (137)Cs by increasing the fraction of the soil-adsorbed (exchangeable) (137)Cs. A substantial proportion (approximate 30%-60%) of (137)Cs in these organic-rich soils was transferred to layers deeper than 5cm decades later. These results suggested that SOM influences the behavior of (137)Cs in forests over a prolonged period through alterations of adsorption and fixation in the soil.

  8. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  9. Assessing exposure to transformation products of soil-applied organic contaminants in surface water: comparison of model predictions and field data.

    Science.gov (United States)

    Kern, Susanne; Singer, Heinz; Hollender, Juliane; Schwarzenbach, René P; Fenner, Kathrin

    2011-04-01

    Transformation products (TPs) of chemicals released to soil, for example, pesticides, are regularly detected in surface and groundwater with some TPs even dominating observed pesticide levels. Given the large number of TPs potentially formed in the environment, straightforward prioritization methods based on available data and simple, evaluative models are required to identify TPs with a high aquatic exposure potential. While different such methods exist, none of them has so far been systematically evaluated against field data. Using a dynamic multimedia, multispecies model for TP prioritization, we compared the predicted relative surface water exposure potential of pesticides and their TPs with experimental data for 16 pesticides and 46 TPs measured in a small river draining a Swiss agricultural catchment. Twenty TPs were determined quantitatively using solid-phase extraction liquid chromatography mass spectrometry (SPE-LC-MS/MS), whereas the remaining 26 TPs could only be detected qualitatively because of the lack of analytical reference standards. Accordingly, the two sets of TPs were used for quantitative and qualitative model evaluation, respectively. Quantitative comparison of predicted with measured surface water exposure ratios for 20 pairs of TPs and parent pesticides indicated agreement within a factor of 10, except for chloridazon-desphenyl and chloridazon-methyl-desphenyl. The latter two TPs were found to be present in elevated concentrations during baseflow conditions and in groundwater samples across Switzerland, pointing toward high concentrations in exfiltrating groundwater. A simple leaching relationship was shown to qualitatively agree with the observed baseflow concentrations and to thus be useful in identifying TPs for which the simple prioritization model might underestimate actual surface water concentrations. Application of the model to the 26 qualitatively analyzed TPs showed that most of those TPs categorized as exhibiting a high aquatic

  10. Ellipsometry of functional organic surfaces and films

    CERN Document Server

    Hinrichs, Karsten

    2013-01-01

    Ellipsometry is the method of choice to determin the properties of surfaces and thin films. It provides comprehensive and sensitive characterization in a contactless and non-invasive measurements. This book gives a state-of-the-art survey of ellipsometric investigations of organic films and surfaces, from laboratory to synchrotron applications, with a special focus on in-situ use in processing environments and at solid-liquid interfaces.

  11. Modeling corrosion inhibition efficacy of small organic molecules as non-toxic chromate alternatives using comparative molecular surface analysis (CoMSA).

    Science.gov (United States)

    Fernandez, Michael; Breedon, Michael; Cole, Ivan S; Barnard, Amanda S

    2016-10-01

    Traditionally many structural alloys are protected by primer coatings loaded with corrosion inhibiting additives. Strontium Chromate (or other chromates) have been shown to be extremely effectively inhibitors, and find extensive use in protective primer formulations. Unfortunately, hexavalent chromium which imbues these coatings with their corrosion inhibiting properties is also highly toxic, and their use is being increasingly restricted by legislation. In this work we explore a novel tridimensional Quantitative-Structure Property Relationship (3D-QSPR) approach, comparative molecular surface analysis (CoMSA), which was developed to recognize "high-performing" corrosion inhibitor candidates from the distributions of electronegativity, polarizability and van der Waals volume on the molecular surfaces of 28 small organic molecules. Multivariate statistical analysis identified five prototypes molecules, which are capable of explaining 71% of the variance within the inhibitor data set; whilst a further five molecules were also identified as archetypes, describing 75% of data variance. All active corrosion inhibitors, at a 80% threshold, were successfully recognized by the CoMSA model with adequate specificity and precision higher than 70% and 60%, respectively. The model was also capable of identifying structural patterns, that revealed reasonable starting points for where structural changes may augment corrosion inhibition efficacy. The presented methodology can be applied to other functional molecules and extended to cover structure-activity studies in a diverse range of areas such as drug design and novel material discovery. Copyright © 2016 Elsevier Ltd. All rights reserved.

  12. Coupled land surface-subsurface hydrogeophysical inverse modeling to estimate soil organic carbon content and explore associated hydrological and thermal dynamics in the Arctic tundra

    Science.gov (United States)

    Phuong Tran, Anh; Dafflon, Baptiste; Hubbard, Susan S.

    2017-09-01

    Quantitative characterization of soil organic carbon (OC) content is essential due to its significant impacts on surface-subsurface hydrological-thermal processes and microbial decomposition of OC, which both in turn are important for predicting carbon-climate feedbacks. While such quantification is particularly important in the vulnerable organic-rich Arctic region, it is challenging to achieve due to the general limitations of conventional core sampling and analysis methods, and to the extremely dynamic nature of hydrological-thermal processes associated with annual freeze-thaw events. In this study, we develop and test an inversion scheme that can flexibly use single or multiple datasets - including soil liquid water content, temperature and electrical resistivity tomography (ERT) data - to estimate the vertical distribution of OC content. Our approach relies on the fact that OC content strongly influences soil hydrological-thermal parameters and, therefore, indirectly controls the spatiotemporal dynamics of soil liquid water content, temperature and their correlated electrical resistivity. We employ the Community Land Model to simulate nonisothermal surface-subsurface hydrological dynamics from the bedrock to the top of canopy, with consideration of land surface processes (e.g., solar radiation balance, evapotranspiration, snow accumulation and melting) and ice-liquid water phase transitions. For inversion, we combine a deterministic and an adaptive Markov chain Monte Carlo (MCMC) optimization algorithm to estimate a posteriori distributions of desired model parameters. For hydrological-thermal-to-geophysical variable transformation, the simulated subsurface temperature, liquid water content and ice content are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using different numerical experiments and evaluate the influence of measurement errors and benefit of joint inversion on the

  13. Surface Flux Modeling for Air Quality Applications

    Directory of Open Access Journals (Sweden)

    Limei Ran

    2011-08-01

    Full Text Available For many gasses and aerosols, dry deposition is an important sink of atmospheric mass. Dry deposition fluxes are also important sources of pollutants to terrestrial and aquatic ecosystems. The surface fluxes of some gases, such as ammonia, mercury, and certain volatile organic compounds, can be upward into the air as well as downward to the surface and therefore should be modeled as bi-directional fluxes. Model parameterizations of dry deposition in air quality models have been represented by simple electrical resistance analogs for almost 30 years. Uncertainties in surface flux modeling in global to mesoscale models are being slowly reduced as more field measurements provide constraints on parameterizations. However, at the same time, more chemical species are being added to surface flux models as air quality models are expanded to include more complex chemistry and are being applied to a wider array of environmental issues. Since surface flux measurements of many of these chemicals are still lacking, resistances are usually parameterized using simple scaling by water or lipid solubility and reactivity. Advances in recent years have included bi-directional flux algorithms that require a shift from pre-computation of deposition velocities to fully integrated surface flux calculations within air quality models. Improved modeling of the stomatal component of chemical surface fluxes has resulted from improved evapotranspiration modeling in land surface models and closer integration between meteorology and air quality models. Satellite-derived land use characterization and vegetation products and indices are improving model representation of spatial and temporal variations in surface flux processes. This review describes the current state of chemical dry deposition modeling, recent progress in bi-directional flux modeling, synergistic model development research with field measurements, and coupling with meteorological land surface models.

  14. Teaching biology with model organisms

    Science.gov (United States)

    Keeley, Dolores A.

    The purpose of this study is to identify and use model organisms that represent each of the kingdoms biologists use to classify organisms, while experiencing the process of science through guided inquiry. The model organisms will be the basis for studying the four high school life science core ideas as identified by the Next Generation Science Standards (NGSS): LS1-From molecules to organisms, LS2-Ecosystems, LS3- Heredity, and LS4- Biological Evolution. NGSS also have identified four categories of science and engineering practices which include developing and using models and planning and carrying out investigations. The living organisms will be utilized to increase student interest and knowledge within the discipline of Biology. Pre-test and posttest analysis utilizing student t-test analysis supported the hypothesis. This study shows increased student learning as a result of using living organisms as models for classification and working in an inquiry-based learning environment.

  15. Modelling land surface - atmosphere interactions

    DEFF Research Database (Denmark)

    Rasmussen, Søren Højmark

    related to inaccurate land surface modelling, e.g. enhanced warm bias in warm dry summer months. Coupling the regional climate model to a hydrological model shows the potential of improving the surface flux simulations in dry periods and the 2 m air temperature in general. In the dry periods......The study is investigates modelling of land surface – atmosphere interactions in context of fully coupled climatehydrological model. With a special focus of under what condition a fully coupled model system is needed. Regional climate model inter-comparison projects as ENSEMBLES have shown bias...... representation of groundwater in the hydrological model is found to important and this imply resolving the small river valleys. Because, the important shallow groundwater is found in the river valleys. If the model does not represent the shallow groundwater then the area mean surface flux calculation...

  16. Uncertainty and Sensitivity in Surface Dynamics Modeling

    Science.gov (United States)

    Kettner, Albert J.; Syvitski, James P. M.

    2016-05-01

    Papers for this special issue on 'Uncertainty and Sensitivity in Surface Dynamics Modeling' heralds from papers submitted after the 2014 annual meeting of the Community Surface Dynamics Modeling System or CSDMS. CSDMS facilitates a diverse community of experts (now in 68 countries) that collectively investigate the Earth's surface-the dynamic interface between lithosphere, hydrosphere, cryosphere, and atmosphere, by promoting, developing, supporting and disseminating integrated open source software modules. By organizing more than 1500 researchers, CSDMS has the privilege of identifying community strengths and weaknesses in the practice of software development. We recognize, for example, that progress has been slow on identifying and quantifying uncertainty and sensitivity in numerical modeling of earth's surface dynamics. This special issue is meant to raise awareness for these important subjects and highlight state-of-the-art progress.

  17. Gold-Organic Hybrids: On-Surface Synthesis and Perspectives.

    Science.gov (United States)

    Zhang, Haiming; Chi, Lifeng

    2016-12-01

    Gold-organic hybrids can be prepared on gold substrates by on-surface dehalogenation of molecular precursors with multiple halogen substituents. Various contact geometries of covalent arylAu bonds are achieved by changing the halogen substituents in the bay or peri regions. Scanning tunneling microscopy/spectroscopy (STM/STS) investigations allow a better understanding of the structure/property relationships in various gold-aryl contacts. Recent progress on the synthesis, large-scale alignment, and STS measurement of gold-organic hybrids is described, ending with an emphasis on potential future applications, e.g., as precursors (intermediates) for the synthesis of graphene nanoribbons (GNRs) on insulating surfaces, and as a model system to investigate the role of covalent arylAu bonds in electron transport through gold-GNR contacts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Organic light emitting diode with surface modification layer

    Energy Technology Data Exchange (ETDEWEB)

    Basil, John D.; Bhandari, Abhinav; Buhay, Harry; Arbab, Mehran; Marietti, Gary J.

    2017-09-12

    An organic light emitting diode (10) includes a substrate (12) having a first surface (14) and a second surface (16), a first electrode (32), and a second electrode (38). An emissive layer (36) is located between the first electrode (32) and the second electrode (38). The organic light emitting diode (10) further includes a surface modification layer (18). The surface modification layer (18) includes a non-planar surface (30, 52).

  19. Pavement Aging Model by Response Surface Modeling

    Directory of Open Access Journals (Sweden)

    Manzano-Ramírez A.

    2011-10-01

    Full Text Available In this work, surface course aging was modeled by Response Surface Methodology (RSM. The Marshall specimens were placed in a conventional oven for time and temperature conditions established on the basis of the environment factors of the region where the surface course is constructed by AC-20 from the Ing. Antonio M. Amor refinery. Volatilized material (VM, load resistance increment (ΔL and flow resistance increment (ΔF models were developed by the RSM. Cylindrical specimens with real aging were extracted from the surface course pilot to evaluate the error of the models. The VM model was adequate, in contrast (ΔL and (ΔF models were almost adequate with an error of 20 %, that was associated with the other environmental factors, which were not considered at the beginning of the research.

  20. Soil moisture sensor calibration for organic soil surface layers

    Directory of Open Access Journals (Sweden)

    S. Bircher

    2015-12-01

    Full Text Available This paper's objective is to present generic calibration functions for organic surface layers derived for the soil moisture sensors Decagon ECH2O 5TE and Delta-T ThetaProbe ML2x, using material from northern regions, mainly from the Finish Meteorological Institute's Arctic Research Center in Sodankylä and the study area of the Danish Center for Hydrology HOBE. For the Decagon 5TE sensor such a function is currently not reported in literature. Data were compared with measurements from underlying mineral soils including laboratory and field measurements. Shrinkage and charring during drying were considered. For both sensors all field and lab data showed consistent trends. For mineral layers with low soil organic matter (SOM content the validity of the manufacturer's calibrations was demonstrated. Deviating sensor outputs in organic and mineral horizons were identified: for the Decagon 5TE apparent relative permittivities at a given moisture content decreased for increased SOM content, which was attributed to an increase of bound water in organic materials with large surface areas compared to the studied mineral soils. ThetaProbe measurements from organic horizons showed stronger non-linearity in the sensor response and signal saturation in the high level data. The derived calibration fit functions between sensor response and volumetric water content hold for samples spanning a wide range of humus types with differing SOM characteristics. This strengthens confidence in their validity under various conditions, rendering them highly suitable for large-scale applications in remote sensing and land surface modeling studies. Agreement between independent Decagon 5TE and ThetaProbe time series from an organic surface layer at the Sodankylä site was significantly improved when the here proposed fit functions were used. Decagon 5TE data also well-reflected precipitation events. Thus, Decagon 5TE network data from organic surface layers at the Sodankyl

  1. Soil moisture sensor calibration for organic soil surface layers

    Science.gov (United States)

    Bircher, Simone; Andreasen, Mie; Vuollet, Johanna; Vehviläinen, Juho; Rautiainen, Kimmo; Jonard, François; Weihermüller, Lutz; Zakharova, Elena; Wigneron, Jean-Pierre; Kerr, Yann H.

    2016-04-01

    This paper's objective is to present generic calibration functions for organic surface layers derived for the soil moisture sensors Decagon ECH2O 5TE and Delta-T ThetaProbe ML2x, using material from northern regions, mainly from the Finnish Meteorological Institute's Arctic Research Center in Sodankylä and the study area of the Danish Center for Hydrology (HOBE). For the Decagon 5TE sensor such a function is currently not reported in the literature. Data were compared with measurements from underlying mineral soils including laboratory and field measurements. Shrinkage and charring during drying were considered. For both sensors all field and lab data showed consistent trends. For mineral layers with low soil organic matter (SOM) content the validity of the manufacturer's calibrations was demonstrated. Deviating sensor outputs in organic and mineral horizons were identified. For the Decagon 5TE, apparent relative permittivities at a given moisture content decreased for increased SOM content, which was attributed to an increase of bound water in organic materials with large specific surface areas compared to the studied mineral soils. ThetaProbe measurements from organic horizons showed stronger nonlinearity in the sensor response and signal saturation in the high-level data. The derived calibration fit functions between sensor response and volumetric water content hold for samples spanning a wide range of humus types with differing SOM characteristics. This strengthens confidence in their validity under various conditions, rendering them highly suitable for large-scale applications in remote sensing and land surface modeling studies. Agreement between independent Decagon 5TE and ThetaProbe time series from an organic surface layer at the Sodankylä site was significantly improved when the here-proposed fit functions were used. Decagon 5TE data also well-reflected precipitation events. Thus, Decagon 5TE network data from organic surface layers at the Sodankylä and

  2. Evaluating and modeling the effects of surface sampling factors on the recovery of organic chemical attribution signatures using the accelerated diffusion sampler and solvent extraction

    Energy Technology Data Exchange (ETDEWEB)

    Mo, Kai-For; Heredia-Langner, Alejandro; Fraga, Carlos G.

    2017-03-01

    In this study, an experimental design matrix was created and executed in order to test the effects of various real-world factors on the ability of the (1) accelerated diffusion sampler with solid phase micro-extraction (ADS-SPME) and (2) solvent extraction to capture organic chemical attribution signatures (CAS) from dimethyl methylphosphonate (DMMP) spiked onto painted wall board (PWB) surfaces. The DMMP CAS organic impurities sampled by ADS-SPME and solvent extraction were analyzed by gas chromatography/mass spectrometry (GC/MS). The number of detected DMMP CAS impurities and their respective GC/MS peak areas were determined as a function of DMMP stock, DMMP spiked volume, exposure time, SPME sampling time, and ADS headspace pressure. Based on the statistical analysis of experimental results, several general conclusions are made: (1) ADS-SPME with vacuum (i.e., reduced pressure) increased the amount of detected CAS impurity, as measured by GC/MS peak area, by a factor of 1.7 to 1.9 for PWB under certain experimental conditions, (2) the amount of detected CAS impurity was most influenced by spiked volume, stock, and ADS headspace pressure, (3) the ADS had no measurable effect on the number of detected DMMP impurities, that is, the ADS (with and without reduced pressure) had no practical effect on the DMMP impurity profile collected from spiked PWB, and (4) solvent extraction out performed ADS-SPME in terms of consistently capturing all or most of the targeted DMMP impurities from spiked PWB.

  3. Evaluating and modeling the effects of surface sampling factors on the recovery of organic chemical attribution signatures using the accelerated diffusion sampler and solvent extraction.

    Science.gov (United States)

    Mo, Kai-For; Heredia-Langner, Alejandro; Fraga, Carlos G

    2017-03-01

    In this study, an experimental design matrix was created and executed to test the effects of various real-world factors on the ability of (1) the accelerated diffusion sampler with solid phase micro-extraction (ADS-SPME) and (2) solvent extraction to capture organic chemical attribution signatures (CAS) from dimethyl methylphosphonate (DMMP) spiked onto painted wall board (PWB) surfaces. The DMMP CAS organic impurities sampled by ADS-SPME and solvent extraction were analyzed by gas chromatography/mass spectrometry (GC/MS). The number of detected DMMP CAS impurities and their respective GC/MS peak areas were determined as a function of DMMP stock, DMMP spiked volume, exposure time, SPME sampling time, and ADS headspace pressure. Based on the statistical analysis of experimental results, several general conclusions are made: (1) the amount of CAS impurity detected using ADS-SPME and GC/MS was most influenced by spiked volume, stock, and ADS headspace pressure, (2) reduced ADS headspace pressure increased the amount of detected CAS impurity, as measured by GC/MS peak area, by up to a factor of 1.7-1.9 compared to ADS at ambient headspace pressure, (3) the ADS had no measurable effect on the number of detected DMMP impurities, that is, ADS (with and without reduced pressure) had no practical effect on the DMMP impurity profile collected from spiked PWB, and (4) solvent extraction out performed ADS-SPME in terms of consistently capturing all or most of the targeted DMMP impurities from spiked PWB.

  4. Self-organization of gold nanoparticles on silanated surfaces

    Directory of Open Access Journals (Sweden)

    Htet H. Kyaw

    2015-12-01

    Full Text Available The self-organization of monolayer gold nanoparticles (AuNPs on 3-aminopropyltriethoxysilane (APTES-functionalized glass substrate is reported. The orientation of APTES molecules on glass substrates plays an important role in the interaction between AuNPs and APTES molecules on the glass substrates. Different orientations of APTES affect the self-organization of AuNps on APTES-functionalized glass substrates. The as grown monolayers and films annealed in ultrahigh vacuum and air (600 °C were studied by water contact angle measurements, atomic force microscopy, X-ray photoelectron spectroscopy, UV–visible spectroscopy and ultraviolet photoelectron spectroscopy. Results of this study are fundamentally important and also can be applied for designing and modelling of surface plasmon resonance based sensor applications.

  5. Self-organization of gold nanoparticles on silanated surfaces.

    Science.gov (United States)

    Kyaw, Htet H; Al-Harthi, Salim H; Sellai, Azzouz; Dutta, Joydeep

    2015-01-01

    The self-organization of monolayer gold nanoparticles (AuNPs) on 3-aminopropyltriethoxysilane (APTES)-functionalized glass substrate is reported. The orientation of APTES molecules on glass substrates plays an important role in the interaction between AuNPs and APTES molecules on the glass substrates. Different orientations of APTES affect the self-organization of AuNps on APTES-functionalized glass substrates. The as grown monolayers and films annealed in ultrahigh vacuum and air (600 °C) were studied by water contact angle measurements, atomic force microscopy, X-ray photoelectron spectroscopy, UV-visible spectroscopy and ultraviolet photoelectron spectroscopy. Results of this study are fundamentally important and also can be applied for designing and modelling of surface plasmon resonance based sensor applications.

  6. Cellular self-organization on micro-structured surfaces.

    Science.gov (United States)

    Röttgermann, Peter J F; Alberola, Alicia Piera; Rädler, Joachim O

    2014-04-14

    Micro-patterned surfaces are frequently used in high-throughput single-cell studies, as they allow one to image isolated cells in defined geometries. Commonly, cells are seeded in excess onto the entire chip, and non-adherent cells are removed from the unpatterned sectors by rinsing. Here, we report on the phenomenon of cellular self-organization, which allows for autonomous positioning of cells on micro-patterned surfaces over time. We prepared substrates with a regular lattice of protein-coated adhesion sites surrounded by PLL-g-PEG passivated areas, and studied the time course of cell ordering. After seeding, cells randomly migrate over the passivated surface until they find and permanently attach to adhesion sites. Efficient cellular self-organization was observed for three commonly used cell lines (HuH7, A549, and MDA-MB-436), with occupancy levels typically reaching 40-60% after 3-5 h. The time required for sorting was found to increase with increasing distance between adhesion sites, and is well described by the time-to-capture in a random-search model. Our approach thus paves the way for automated filling of cell arrays, enabling high-throughput single-cell analysis of cell samples without losses.

  7. The combined effects of hardness, pH, and dissolved organic carbon on the chronic toxicity of Zn to D. magna: development of a surface response model.

    Science.gov (United States)

    Heijerick, D G; Janssen, C R; De Coen, W M

    2003-02-01

    The effect of changes in pH, hardness, and dissolved organic carbon (DOC) and the possible interactions among these parameters on the chronic toxicity of zinc to D. magna were investigated. Based on a Central Composite Design, models were developed that can explain the observed variation in EC(10) and EC(50) as a function of these toxicity modifying factors. All three parameters significantly altered the observed effect concentrations based on net reproductive rate. The largest differences in 21-day EC(10)s and EC(50)s caused by these factors were 10.1 and 4.9, respectively. An increase in pH and/or DOC decreased zinc toxicity. The significant interaction between pH and DOC on observed chronic Zn toxicity is in accordance with earlier reported increased sorption efficiency of Zn to humic substances at higher pH levels. Lowest Zn toxicity was observed in tests performed with moderately hard test media (between 200 and 300 mg/L as CaCO(3)). Lower or higher hardness of the test medium resulted in lower effect concentrations. Based on physico-chemical characteristics of the test media, developed models can be used to explain the variation between reported NOECs for Zn and may improve current environmental risk assessment procedures of metals.

  8. MARTINI Model for Physisorption of Organic Molecules on Graphite

    NARCIS (Netherlands)

    Gobbo, Cristian; Beurroies, Isabelle; de Ridder, David; Eelkema, Rienk; Marrink, Siewert J.; De Feyter, Steven; van Esch, Jan H.; de Vries, Alex H.

    2013-01-01

    An extension to the MARTINI coarse-grained model is presented to describe the adsorption of organic molecules on graphite surfaces. The model allows the study of the dynamics of the preferential adsorption of long-chain organic molecules from solvent and the formation of ordered structures on the su

  9. Microwave assisted organic modification and surface functionalization of Phyllosilicates

    CSIR Research Space (South Africa)

    Kesavan Pillai, Sreejarani

    2012-11-01

    Full Text Available Organically modified phyllosilicates (montmorillonite and palygorskite) using Arquad 2HT-75 surfactant were effectively synthesized utilizing a microwave irradiation technique. The microwave method was successfully used also for the surface...

  10. The interfacial chemistry of organic materials on commercial glass surfaces

    Science.gov (United States)

    Banerjee, Joy

    The hydrolytic stability of glass is dependent on its composition. Glasses are exposed to water during their processing and in many applications; therefore, their surface or interface with other materials must withstand hydrolytic attack. Multi-component silicate glasses are widely used but have been the least studied. In coatings-based applications, these glasses come in contact with organosilanes and organic molecules where the adsorption may be affected by surface water. For example, the influence of glass composition on the wet strength of a glass/polymer composite material is unclear, but it is presumed to be driven by the hydrolytic stability of the interfacial chemistry. Organosilanes are critical for increasing the performance of composite materials in humid environments but the precise manner by which the improvement occurs has not been verified. The current school of thought is that the application of silane coatings on a multi-component glass surface transforms the chemically heterogeneous surface into a homogenous and hydrolytically stable surface. In this study, multi-component silicate glass surfaces were silanized by both aqueous and non-aqueous methods. The effect of glass composition and surface hydration on silane coverage was quantified by X-ray Photoelectron Spectroscopy (XPS) analysis. The monolayer-level adsorption results showed that the low-sodium content glasses had greater coverage than a high-sodium content glass in dry conditions in contrast to an equivalent coverage in wet conditions. The hydrolytically-stable coverage on multi-component silicate glass surfaces by both silanization methods was found to be sub-monolayer. A thin film model in conjunction with XPS and Infrared Spectroscopy was used to probe the interfacial region of a fiberglass insulation material containing a sodium-rich multi-component silicate glass and an acrylate resin binder. Upon the application of the aqueous binder, the leaching of sodium from the glass promoted

  11. Organic nanofiber-loaded surface plasmon-polariton waveguides

    DEFF Research Database (Denmark)

    Radko, Ilya; Fiutowski, Jacek; Tavares, Luciana;

    2011-01-01

    We demonstrate the use of organic nanofibers, composed of self-assembled organic molecules, as a dielectric medium for dielectric-loaded surface plasmon polariton waveguides at near-infrared wavelengths. We successfully exploit a metallic grating coupler to excite the waveguiding mode and charact...

  12. Geochemistry and Organic Chemistry on the Surface of Titan

    Science.gov (United States)

    Lunine, J. I.; Beauchamp, P.; Beauchamp, J.; Dougherty, D.; Welch, C.; Raulin, F.; Shapiro, R.; Smith, M.

    2001-01-01

    Titan's atmosphere produces a wealth of organic products from methane and nitrogen. These products, deposited on the surface in liquid and solid form, may interact with surface ices and energy sources to produce compounds of exobiological interest. Additional information is contained in the original extended abstract.

  13. Geochemistry and Organic Chemistry on the Surface of Titan

    Science.gov (United States)

    Lunine, J. I.; Beauchamp, P.; Beauchamp, J.; Dougherty, D.; Welch, C.; Raulin, F.; Shapiro, R.; Smith, M.

    2001-01-01

    Titan's atmosphere produces a wealth of organic products from methane and nitrogen. These products, deposited on the surface in liquid and solid form, may interact with surface ices and energy sources to produce compounds of exobiological interest. Additional information is contained in the original extended abstract.

  14. Self-assembly patterning of organic molecules on a surface

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Minghu; Fuentes-Cabrera, Miguel; Maksymovych, Petro; Sumpter, Bobby G.; Li, Qing

    2017-04-04

    The embodiments disclosed herein include all-electron control over a chemical attachment and the subsequent self-assembly of an organic molecule into a well-ordered three-dimensional monolayer on a metal surface. The ordering or assembly of the organic molecule may be through electron excitation. Hot-electron and hot-hole excitation enables tethering of the organic molecule to a metal substrate, such as an alkyne group to a gold surface. All-electron reactions may allow a direct control over the size and shape of the self-assembly, defect structures and the reverse process of molecular disassembly from single molecular level to mesoscopic scale.

  15. Self-assembly patterning of organic molecules on a surface

    Science.gov (United States)

    Pan, Minghu; Fuentes-Cabrera, Miguel; Maksymovych, Petro; Sumpter, Bobby G.; Li, Qing

    2017-04-04

    The embodiments disclosed herein include all-electron control over a chemical attachment and the subsequent self-assembly of an organic molecule into a well-ordered three-dimensional monolayer on a metal surface. The ordering or assembly of the organic molecule may be through electron excitation. Hot-electron and hot-hole excitation enables tethering of the organic molecule to a metal substrate, such as an alkyne group to a gold surface. All-electron reactions may allow a direct control over the size and shape of the self-assembly, defect structures and the reverse process of molecular disassembly from single molecular level to mesoscopic scale.

  16. Axelrod's Model with Surface Tension

    CERN Document Server

    Pace, Bruno

    2012-01-01

    In this work we propose a subtle change in Axelrod's model for the dissemination of culture. The mechanism consists of excluding non-interacting neighbours from the set of neighbours out of which an agent is drawn for potential cultural interactions. Although the alteration proposed does not alter topologically the configuration space, it yields significant qualitative changes, specifically the emergence of surface tension, driving the system in some cases to metastable states. The transient behaviour is considerably richer, and cultural regions have become stable leading to the formation of different spatio-temporal structures. A new metastable "glassy" phase emerges between the globalised phase and the polarised, multicultural phase.

  17. Spectral characterization and surface complexation modeling of low molecular weight organics on hematite nanoparticles: Role of electrolytes in the binding mechanism

    Science.gov (United States)

    Given the ubiquity of organic-metal oxide interfaces in environmental and medical systems, it is incumbent to obtain mechanistic details at the molecular level from experimental procedures that mimic real systems and conditions. We report herein the adsorption pH envelopes (range 9-5) and isotherms...

  18. pH Sensitivity of Si-C Linked Organic Monolayers on Crystalline Silicon Surfaces: Titration Experiments, Mott Schottky Analysis and Site-Binding Modeling

    NARCIS (Netherlands)

    Faber, E.J.; Sparreboom, W.; Groeneveld, W.; Smet, de L.C.P.M.; Bomer, J.; Olthuis, W.; Zuilhof, H.; Sudhölter, E.J.R.; Bergveld, P.; Berg, van den A.

    2007-01-01

    The electrochemical behavior of SiC linked organic monolayers is studied in electrolyte-insulator-Si devices, under conditions normally encountered in potentiometric biosensors, to gain fundamental knowledge on the behavior of such Si electrodes under practical conditions. This is done via titration

  19. Metal-organic framework materials with ultrahigh surface areas

    Energy Technology Data Exchange (ETDEWEB)

    Farha, Omar K.; Hupp, Joseph T.; Wilmer, Christopher E.; Eryazici, Ibrahim; Snurr, Randall Q.; Gomez-Gualdron, Diego A.; Borah, Bhaskarjyoti

    2015-12-22

    A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a metal organic framework (MOF) material including three types of cuboctahedron cages fused to provide continuous channels. Also a method of making a metal organic framework (MOF) material including saponifying hexaester precursors having alkyne bonds to form a plurality of hexa-carboxylated linkers including alkyne bonds and performing a solvothermal reaction with the plurality of hexa-carboxylated linkers and one or more metal containing compounds to form the MOF material.

  20. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100).

    Science.gov (United States)

    Carnimeo, Ivan; Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo

    2011-10-06

    Chemisorption of glycine on Si(100) has been studied by an integrated computational strategy based on perturbative anharmonic computations employing geometries and harmonic force fields evaluated by hybrid density functionals coupled to purposely tailored basis sets. It is shown that such a strategy allows the prediction of spectroscopic properties of isolated and chemisorbed molecules with comparable accuracy, paving the route toward a detailed analysis of surface-induced changes of glycine vibrational spectra.

  1. Model Organisms Fact Sheet: Using Model Organisms to Study Health and Disease

    Science.gov (United States)

    ... Model Organisms to Study Health and Disease Using Model Organisms to Study Health and Disease Tagline (Optional) ... and treating disease in humans. What is a model? The word model has many meanings, but in ...

  2. Organic acid modeling and model validation: Workshop summary. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, T.J.; Eilers, J.M.

    1992-08-14

    A workshop was held in Corvallis, Oregon on April 9--10, 1992 at the offices of E&S Environmental Chemistry, Inc. The purpose of this workshop was to initiate research efforts on the entitled ``Incorporation of an organic acid representation into MAGIC (Model of Acidification of Groundwater in Catchments) and testing of the revised model using Independent data sources.`` The workshop was attended by a team of internationally-recognized experts in the fields of surface water acid-bass chemistry, organic acids, and watershed modeling. The rationale for the proposed research is based on the recent comparison between MAGIC model hindcasts and paleolimnological inferences of historical acidification for a set of 33 statistically-selected Adirondack lakes. Agreement between diatom-inferred and MAGIC-hindcast lakewater chemistry in the earlier research had been less than satisfactory. Based on preliminary analyses, it was concluded that incorporation of a reasonable organic acid representation into the version of MAGIC used for hindcasting was the logical next step toward improving model agreement.

  3. Organic acid modeling and model validation: Workshop summary

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, T.J.; Eilers, J.M.

    1992-08-14

    A workshop was held in Corvallis, Oregon on April 9--10, 1992 at the offices of E S Environmental Chemistry, Inc. The purpose of this workshop was to initiate research efforts on the entitled Incorporation of an organic acid representation into MAGIC (Model of Acidification of Groundwater in Catchments) and testing of the revised model using Independent data sources.'' The workshop was attended by a team of internationally-recognized experts in the fields of surface water acid-bass chemistry, organic acids, and watershed modeling. The rationale for the proposed research is based on the recent comparison between MAGIC model hindcasts and paleolimnological inferences of historical acidification for a set of 33 statistically-selected Adirondack lakes. Agreement between diatom-inferred and MAGIC-hindcast lakewater chemistry in the earlier research had been less than satisfactory. Based on preliminary analyses, it was concluded that incorporation of a reasonable organic acid representation into the version of MAGIC used for hindcasting was the logical next step toward improving model agreement.

  4. Phobos surface spectra mineralogical modeling

    Science.gov (United States)

    Pajola, M.; Lazzarin, M.; Dalle Ore, C. M.; Cruikshank, D. P.; Roush, T. L.; Pendleton, Y.; Bertini, I.; Magrin, S.; Carli, C.; La Forgia, F.; Barbieri, C.

    2014-04-01

    A mineralogical model composed of a mixture of Tagish Lake meteorite (TL) and Pyroxene Glass (PM80) was presented in [1] to explain the surface reflectance of Phobos from 0.25 to 4.0 μm. The positive results we obtained, when comparing the OSIRIS data [2] extended in wavelength to include the [3,4] spectra, forced us to perform a wider comparison between our TL-PM80 model and the CRISM and OMEGA Phobos spectra presented in [5]. Such spectra cover three different regions of interest (ROIs) situated in the Phobos sub-Mars hemisphere: the interior of the Stickney crater, its eastern rim, and its proximity terrain southeast of the Reldresal crater. We decided to vary the percentage mixture of the components of our model (80% TL, 20% PM80), between pure TL and pure PM80, by means of the radiative transfer code based on the [6] formulation of the slab approximation. Once this spectral range was derived, see Fig. 1, we attempted to compare it with the [5] spectra between 0.4 and 2.6 μm, i.e. below the thermal emitted radiation, to see if any spectral match was possible. We observed that CRISM scaled spectra above 1.10 μm fall within pure Tagish Lake composition and the [1] model. The CRISM data below 1.10 μm present more discrepancies with our models, in particular for the Stickney's rim spectrum. Nevertheless the TL and PM80 components seem to be good mineralogical candidates on Phobos. We performed the same analysis with the OMEGA data and, again, we found out that the Stickney's rim spectrum lies out of our model range, while the two remaining spectra still lie between pure TL and 80% TL - 20% PM80, but indicating that a different, more complicated mixture is expected in order to explain properly both the spectral trend and the possible absorption bands located above 2.0 μm. Within this analysis, we point out that a big fraction of TL material (modeled pure or present with a minimum percentage of 80% mixed together with 20% PM80) seems to explain Phobos spectral

  5. Nanoscale patterning, macroscopic reconstruction, and enhanced surface stress by organic adsorption on vicinal surfaces

    Science.gov (United States)

    Pollinger, Florian; Schmitt, Stefan; Sander, Dirk; Tian, Zhen; Kirschner, Jürgen; Vrdoljak, Pavo; Stadler, Christoph; Maier, Florian; Marchetto, Helder; Schmidt, Thomas; Schöll, Achim; Umbach, Eberhard

    2017-01-01

    Self-organization is a promising method within the framework of bottom-up architectures to generate nanostructures in an efficient way. The present work demonstrates that self-organization on the length scale of a few to several tens of nanometers can be achieved by a proper combination of a large (organic) molecule and a vicinal metal surface if the local bonding of the molecule on steps is significantly stronger than that on low-index surfaces. In this case thermal annealing may lead to large mass transport of the subjacent substrate atoms such that nanometer-wide and micrometer-long molecular stripes or other patterns are being formed on high-index planes. The formation of these patterns can be controlled by the initial surface orientation and adsorbate coverage. The patterns arrange self-organized in regular arrays by repulsive mechanical interactions over long distances accompanied by a significant enhancement of surface stress. We demonstrate this effect using the planar organic molecule PTCDA as adsorbate and Ag(10 8 7) and Ag(775) surfaces as substrate. The patterns are directly observed by STM, the formation of vicinal surfaces is monitored by high-resolution electron diffraction, the microscopic surface morphology changes are followed by spectro-microscopy, and the macroscopic changes of surface stress are measured by a cantilever bending method. The in situ combination of these complementary techniques provides compelling evidence for elastic interaction and a significant stress contribution to long-range order and nanopattern formation.

  6. Localized aliphatic organic material on the surface of Ceres

    Science.gov (United States)

    De Sanctis, M. C.; Ammannito, E.; McSween, H. Y.; Raponi, A.; Marchi, S.; Capaccioni, F.; Capria, M. T.; Carrozzo, F. G.; Ciarniello, M.; Fonte, S.; Formisano, M.; Frigeri, A.; Giardino, M.; Longobardo, A.; Magni, G.; McFadden, L. A.; Palomba, E.; Pieters, C. M.; Tosi, F.; Zambon, F.; Raymond, C. A.; Russell, C. T.

    2017-02-01

    Organic compounds occur in some chondritic meteorites, and their signatures on solar system bodies have been sought for decades. Spectral signatures of organics have not been unambiguously identified on the surfaces of asteroids, whereas they have been detected on cometary nuclei. Data returned by the Visible and InfraRed Mapping Spectrometer on board the Dawn spacecraft show a clear detection of an organic absorption feature at 3.4 micrometers on dwarf planet Ceres. This signature is characteristic of aliphatic organic matter and is mainly localized on a broad region of ~1000 square kilometers close to the ~50-kilometer Ernutet crater. The combined presence on Ceres of ammonia-bearing hydrated minerals, water ice, carbonates, salts, and organic material indicates a very complex chemical environment, suggesting favorable environments to prebiotic chemistry.

  7. Hydroxylamine Promoted Goethite Surface Fenton Degradation of Organic Pollutants.

    Science.gov (United States)

    Hou, Xiaojing; Huang, Xiaopeng; Jia, Falong; Ai, Zhihui; Zhao, Jincai; Zhang, Lizhi

    2017-03-30

    In this study, we construct a surface Fenton system with hydroxylamine (NH2OH), goethite (α-FeOOH), and H2O2 (α-FeOOH-HA/H2O2) to degrade various organic pollutants including dyes (methyl orange, methylene blue, and rhodamine B), pesticides (pentachlorophenol, alachlor, and atrazine), and antibiotics (tetracycline, chloramphenicol, and lincomycin) at pH 5.0. In this surface Fenton system, the presence of NH2OH could greatly promote the H2O2 decomposition on the α-FeOOH surface to produce •OH without releasing any detectable iron ions during the alachlor degradation, which was different from some previously reported heterogeneous Fenton counterparts. Moreover, the •OH generation rate constant of this surface Fenton system was 102 - 104 times those of previous heterogeneous Fenton processes. The interaction between α-FeOOH and NH2OH was investigated with using attenuated total reflectance Fourier transform infrared spectroscopy and density functional theory calculations. The effective degradation of organic pollutants in this surface Fenton system was ascribed to the efficient Fe(III)/Fe(II) cycle on the α-FeOOH surface promoted by NH2OH, which was confirmed by X-ray photoelectron spectroscopy analysis. The degradation intermediates and mineralization of alachlor in this surface Fenton system were then systematically investigated using total organic carbon and ion chromatography, liquid chromatography-mass spectrometry and gas chromatography-mass spectrometry. This study offers a new strategy to degrade organic pollutants, and also sheds light on the environmental effects of goethite.

  8. X-ray scattering from surfaces of organic crystals

    DEFF Research Database (Denmark)

    Gidalevitz, D.; Feidenhans'l, R.; Smilgies, D.-M.

    1997-01-01

    X-ray scattering experiments have been performed on the surfaces of organic crystals. The (010) cleavage planes of beta-alanine and alpha-glycine were investigated, and both specular and off-specular crystal truncation rods were measured. This allowed a determination of the molecular layering...

  9. Preliminary monitoring of faecal indicator organisms of surface water ...

    African Journals Online (AJOL)

    Preliminary monitoring of faecal indicator organisms of surface water: A case study ... in Mvudi River used as a source of domestic water for people who live around it. ... of Water Affairs and Forestry of South Africa (DWAF) and the World Health ...

  10. Organization customer behavior: Elected models

    Directory of Open Access Journals (Sweden)

    Maričić Branko

    2008-01-01

    Full Text Available Paper is dealing with business-to-business marketing issues with particular attention to some of models oriented to explain differences relative to FMCG marketing. Author describe the core principles of selected models including their basic features. In this paper some of models are in focus - Window and Webster-Window model as well as Sheets model, Nielsen model and Multivariation tools.

  11. Surface Organic Modification of Fe3O4 Magnetic Nanoparticles

    Institute of Scientific and Technical Information of China (English)

    CUI Sheng; SHEN Xiaodong; LIN Benlan; JIANG Guodong; ZHANG Weihua

    2008-01-01

    The surface organic modification of Fe3O4 nanoparticles with silane coupling reagent KH570 was studied.The modified and unmodified nanoparticles were characterized by FT-IR,XPS and TEM.The spectra of FT-IR and XPS revealed that KH570 was coated onto the surface of Fe3O4 nanoparticles to get Fe-O-Si bond and an organic coating layer also was formed.Fe3O4 nanoparticles were spheres partly with mean size of 18.8 nm studied by TEM,which was consistent with the result 17.9 nm calculated by Scherrer'S equation.KH570 was adsorbed on surface and formed chemistry bond to be steric hindrance repulsion which prevented nanoparticles from reuniting.Then glycol-based Fe3O4 magnetic liquids dispersed stably was gained.

  12. Algae form brominated organic compounds in surface waters

    Energy Technology Data Exchange (ETDEWEB)

    Huetteroth, A.; Putschew, A.; Jekel, M. [Tech. Univ. Berlin (Germany)

    2004-09-15

    Monitoring of organic halogen compounds, measured as adsorbable organic bromine (AOBr) revealed seasonal high concentrations of organic bromine compounds in a surface water (Lake Tegel, Berlin, Germany). Usually, in late summer, concentrations are up to five times higher than during the rest of the year. The AOBr of the lake inflows (throughout the year less then 6 {mu}g/L) were always lower then those in the lake, which indicates a production of AOBr in the lake. A correlation of the AOBr and chlorophyll-a concentration (1) in the lake provides first evidence for the influence of phototrophic organisms. The knowledge of the natural production of organohalogens is relatively recent. Up to now there are more then 3800 identified natural organohalogen compounds that have been detected in marine plants, animals, and bacteria and also in terrestrial plants, fungi, lichen, bacteria, insects, some higher animals, and humans. Halogenated organic compounds are commonly considered to be of anthropogenic origin; derived from e.g. pharmaceuticals, herbicides, fungicides, insecticides, flame retardants, intermediates in organic synthesis and solvents. Additionally they are also produced as by-products during industrial processes and by waste water and drinking water disinfection. Organohalogen compounds may be toxic, persistent and/or carcinogenic. In order to understand the source and environmental relevance of naturally produced organobromine compounds in surface waters, the mechanism of the formation was investigated using batch tests with lake water and algae cultures.

  13. Hydroxylation of organic polymer surface: method and application.

    Science.gov (United States)

    Yang, Peng; Yang, Wantai

    2014-03-26

    It may be hardly believable that inert C-H bonds on a polymeric material surface could be quickly and efficiently transformed into C-OH by a simple and mild way. Thanks to the approaches developed recently, it is now possible to transform surface H atoms of a polymeric substrate into monolayer OH groups by a simple/mild photochemical reaction. Herein the method and application of this small-molecular interfacial chemistry is highlighted. The existence of hydroxyl groups on material surfaces not only determines the physical and chemical properties of materials but also provides effective reaction sites for postsynthetic sequential modification to fulfill the requirements of various applications. However, organic synthetic materials based on petroleum, especially polyolefins comprise mainly C and H atoms and thus present serious surface problems due to low surface energy and inertness in reactivity. These limitations make it challenging to perform postsynthetic surface sequential chemical derivatization toward enhanced functionalities and properties and also cause serious interfacial problems when bonding or integrating polymer substrates with natural or inorganic materials. Polymer surface hydroxylation based on direct conversion of C-H bonds on polymer surfaces is thus of significant importance for academic and practical industrial applications. Although highly active research results have reported on small-molecular C-H bond activation in solution (thus homogeneous), most of them, featuring the use of a variety of transition metals as catalysts, present a slow reaction rate, a low atom economy and an obvious environmental pollution. In sharp contrast to these conventional C-H activation strategies, the present Spotlight describes a universal confined photocatalytic oxidation (CPO) system that is able to directly convert polymer surface C-H bonds to C-OSO3(-) and, subsequently, to C-OH through a simple hydrolysis. Generally speaking, these newly implanted hydroxyl

  14. Surface modeling of soil antibiotics.

    Science.gov (United States)

    Shi, Wen-jiao; Yue, Tian-xiang; Du, Zheng-ping; Wang, Zong; Li, Xue-wen

    2016-02-01

    Large numbers of livestock and poultry feces are continuously applied into soils in intensive vegetable cultivation areas, and then some veterinary antibiotics are persistent existed in soils and cause health risk. For the spatial heterogeneity of antibiotic residues, developing a suitable technique to interpolate soil antibiotic residues is still a challenge. In this study, we developed an effective interpolator, high accuracy surface modeling (HASM) combined vegetable types, to predict the spatial patterns of soil antibiotics, using 100 surface soil samples collected from an intensive vegetable cultivation area located in east of China, and the fluoroquinolones (FQs), including ciprofloxacin (CFX), enrofloxacin (EFX) and norfloxacin (NFX), were analyzed as the target antibiotics. The results show that vegetable type is an effective factor to be combined to improve the interpolator performance. HASM achieves less mean absolute errors (MAEs) and root mean square errors (RMSEs) for total FQs (NFX+CFX+EFX), NFX, CFX and EFX than kriging with external drift (KED), stratified kriging (StK), ordinary kriging (OK) and inverse distance weighting (IDW). The MAE of HASM for FQs is 55.1 μg/kg, and the MAEs of KED, StK, OK and IDW are 99.0 μg/kg, 102.8 μg/kg, 106.3 μg/kg and 108.7 μg/kg, respectively. Further, RMSE simulated by HASM for FQs (CFX, EFX and NFX) are 106.2 μg/kg (88.6 μg/kg, 20.4 μg/kg and 39.2 μg/kg), and less 30% (27%, 22% and 36%), 33% (27%, 27% and 43%), 38% (34%, 23% and 41%) and 42% (32%, 35% and 51%) than the ones by KED, StK, OK and IDW, respectively. HASM also provides better maps with more details and more consistent maximum and minimum values of soil antibiotics compared with the measured data. The better performance can be concluded that HASM takes the vegetable type information as global approximate information, and takes local sampling data as its optimum control constraints.

  15. Modeling of biological nanostructured surfaces

    Science.gov (United States)

    Cristea, P. D.; Tuduce, Rodica; Arsene, O.; Dinca, Alina; Fulga, F.; Nicolau, D. V.

    2010-02-01

    The paper presents a methodology using atom or amino acid hydrophobicities to describe the surface properties of proteins in order to predict their interactions with other proteins and with artificial nanostructured surfaces. A standardized pattern is built around each surface atom of the protein for a radius depending on the molecule type and size. The atom neighborhood is characterized in terms of the hydrophobicity surface density. A clustering algorithm is used to classify the resulting patterns and to identify the possible interactions. The methodology has been implemented in a software package based on Java technology deployed in a Linux environment.

  16. Modeling the influence of organic acids on soil weathering

    Science.gov (United States)

    Lawrence, Corey; Harden, Jennifer; Maher, Kate

    2014-08-01

    Biological inputs and organic matter cycling have long been regarded as important factors in the physical and chemical development of soils. In particular, the extent to which low molecular weight organic acids, such as oxalate, influence geochemical reactions has been widely studied. Although the effects of organic acids are diverse, there is strong evidence that organic acids accelerate the dissolution of some minerals. However, the influence of organic acids at the field-scale and over the timescales of soil development has not been evaluated in detail. In this study, a reactive-transport model of soil chemical weathering and pedogenic development was used to quantify the extent to which organic acid cycling controls mineral dissolution rates and long-term patterns of chemical weathering. Specifically, oxalic acid was added to simulations of soil development to investigate a well-studied chronosequence of soils near Santa Cruz, CA. The model formulation includes organic acid input, transport, decomposition, organic-metal aqueous complexation and mineral surface complexation in various combinations. Results suggest that although organic acid reactions accelerate mineral dissolution rates near the soil surface, the net response is an overall decrease in chemical weathering. Model results demonstrate the importance of organic acid input concentrations, fluid flow, decomposition and secondary mineral precipitation rates on the evolution of mineral weathering fronts. In particular, model soil profile evolution is sensitive to kaolinite precipitation and oxalate decomposition rates. The soil profile-scale modeling presented here provides insights into the influence of organic carbon cycling on soil weathering and pedogenesis and supports the need for further field-scale measurements of the flux and speciation of reactive organic compounds.

  17. Modeling the influence of organic acids on soil weathering

    Science.gov (United States)

    Lawrence, Corey R.; Harden, Jennifer W.; Maher, Kate

    2014-01-01

    Biological inputs and organic matter cycling have long been regarded as important factors in the physical and chemical development of soils. In particular, the extent to which low molecular weight organic acids, such as oxalate, influence geochemical reactions has been widely studied. Although the effects of organic acids are diverse, there is strong evidence that organic acids accelerate the dissolution of some minerals. However, the influence of organic acids at the field-scale and over the timescales of soil development has not been evaluated in detail. In this study, a reactive-transport model of soil chemical weathering and pedogenic development was used to quantify the extent to which organic acid cycling controls mineral dissolution rates and long-term patterns of chemical weathering. Specifically, oxalic acid was added to simulations of soil development to investigate a well-studied chronosequence of soils near Santa Cruz, CA. The model formulation includes organic acid input, transport, decomposition, organic-metal aqueous complexation and mineral surface complexation in various combinations. Results suggest that although organic acid reactions accelerate mineral dissolution rates near the soil surface, the net response is an overall decrease in chemical weathering. Model results demonstrate the importance of organic acid input concentrations, fluid flow, decomposition and secondary mineral precipitation rates on the evolution of mineral weathering fronts. In particular, model soil profile evolution is sensitive to kaolinite precipitation and oxalate decomposition rates. The soil profile-scale modeling presented here provides insights into the influence of organic carbon cycling on soil weathering and pedogenesis and supports the need for further field-scale measurements of the flux and speciation of reactive organic compounds.

  18. Discrete Surface Modelling Using Partial Differential Equations.

    Science.gov (United States)

    Xu, Guoliang; Pan, Qing; Bajaj, Chandrajit L

    2006-02-01

    We use various nonlinear partial differential equations to efficiently solve several surface modelling problems, including surface blending, N-sided hole filling and free-form surface fitting. The nonlinear equations used include two second order flows, two fourth order flows and two sixth order flows. These nonlinear equations are discretized based on discrete differential geometry operators. The proposed approach is simple, efficient and gives very desirable results, for a range of surface models, possibly having sharp creases and corners.

  19. Laser surface processing and model studies

    CERN Document Server

    Yilbas, Bekir Sami

    2013-01-01

    This book introduces model studies associated with laser surface processing such as conduction limited heating, surface re-melting, Marangoni flow and its effects on the temperature field, re-melting of multi-layered surfaces, laser shock processing, and practical applications. The book provides insight into the physical processes involved with laser surface heating and phase change in laser irradiated region. It is written for engineers and researchers working on laser surface engineering.

  20. The use of comprehensive two-dimensional gas chromatography and structure-activity modeling for screening and preliminary risk assessment of organic contaminants in soil, sediment, and surface water

    Energy Technology Data Exchange (ETDEWEB)

    Moreira Bastos, Patricia; Haglund, Peter [Umeaa Univ. (Sweden). Dept. of Chemistry

    2012-08-15

    Purpose: This article aims to investigate the use and benefits of using comprehensive two-dimensional gas chromatography (GC x GC) and structure-activity relationship modeling for screening and prioritization of organic contaminants in complex matrices. The benefit of applying comprehensive screening techniques to samples with high organic contaminant content is primarily that compounds with diverse physicochemical properties can be analyzed simultaneously. Here, a heavily contaminated industrial area was surveyed for organic pollutants by analyzing soil, sediment, and surface water samples. The hazard of the pollutants were ranked using SARs. Material and methods: The water samples were liquid-liquid extracted using dichloromethane and directly analyzed by GC x GC-time-of-flight mass spectrometry (GC x GC-TofMS). Soil and sediment samples were extracted with dichloromethane in an ultrasonic bath and subjected to gel permeation chromatography to eliminate lipids and humic matter. The low molecular weight fraction was then analyzed with GC x GC-TofMS. Results and discussion: More than 10,000 components were found in each sample, of which ca. 300 individual compounds were unambiguously identified using the National Institute of Standards and Technology mass spectra library and authentic reference standards. Alkanes, polycyclic aromatic hydrocarbons, and phthalates were generally the most abundant and were found in all matrices. In contrast, chlorinated compounds such as chlorophenols, biphenyls, and chlorinated pesticides were only detected in samples from a few hotspot regions. The toxicities of the most frequently detected compounds and of the compounds detected at the highest concentrations in samples from hotspot regions were estimated by ecological structure-activity relationships. The ratio of the measured concentration to the predicted toxicity level was then calculated for each compound and used for an initial risk assessment in order to prioritize compounds

  1. Electrospray deposition of organic molecules on bulk insulator surfaces.

    Science.gov (United States)

    Hinaut, Antoine; Pawlak, Rémy; Meyer, Ernst; Glatzel, Thilo

    2015-01-01

    Large organic molecules are of important interest for organic-based devices such as hybrid photovoltaics or molecular electronics. Knowing their adsorption geometries and electronic structures allows to design and predict macroscopic device properties. Fundamental investigations in ultra-high vacuum (UHV) are thus mandatory to analyze and engineer processes in this prospects. With increasing size, complexity or chemical reactivity, depositing molecules by thermal evaporation becomes challenging. A recent way to deposit molecules in clean conditions is Electrospray Ionization (ESI). ESI keeps the possibility to work with large molecules, to introduce them in vacuum, and to deposit them on a large variety of surfaces. Here, ESI has been successfully applied to deposit triply fused porphyrin molecules on an insulating KBr(001) surface in UHV environment. Different deposition coverages have been obtained and characterization of the surface by in-situ atomic force microscopy working in the non-contact mode shows details of the molecular structures adsorbed on the surface. We show that UHV-ESI, can be performed on insulating surfaces in the sub-monolayer regime and to single molecules which opens the possibility to study a variety of complex molecules.

  2. Dynamics models of soil organic carbon

    Institute of Scientific and Technical Information of China (English)

    YANGLi-xia; PANJian-jun

    2003-01-01

    As the largest pool of terrestrial organic carbon, soils interact strongly with atmosphere composition, climate, and land change. Soil organic carbon dynamics in ecosystem plays a great role in global carbon cycle and global change. With development of mathematical models that simulate changes in soil organic carbon, there have been considerable advances in understanding soil organic carbon dynamics. This paper mainly reviewed the composition of soil organic matter and its influenced factors, and recommended some soil organic matter models worldwide. Based on the analyses of the developed results at home and abroad, it is suggested that future soil organic matter models should be developed toward based-process models, and not always empirical ones. The models are able to reveal their interaction between soil carbon systems, climate and land cover by technique and methods of GIS (Geographical Information System) and RS (Remote Sensing). These models should be developed at a global scale, in dynamically describing the spatial and temporal changes of soil organic matter cycle. Meanwhile, the further researches on models should be strengthen for providing theory basis and foundation in making policy of green house gas emission in China.

  3. Dynamic Factor Models for the Volatility Surface

    DEFF Research Database (Denmark)

    van der Wel, Michel; Ozturk, Sait R.; Dijk, Dick van

    The implied volatility surface is the collection of volatilities implied by option contracts for different strike prices and time-to-maturity. We study factor models to capture the dynamics of this three-dimensional implied volatility surface. Three model types are considered to examine desirable...... features for representing the surface and its dynamics: a general dynamic factor model, restricted factor models designed to capture the key features of the surface along the moneyness and maturity dimensions, and in-between spline-based methods. Key findings are that: (i) the restricted and spline......-based models are both rejected against the general dynamic factor model, (ii) the factors driving the surface are highly persistent, (iii) for the restricted models option Delta is preferred over the more often used strike relative to spot price as measure for moneyness....

  4. Uncertainties in Surface Layer Modeling

    Science.gov (United States)

    Pendergrass, W.

    2015-12-01

    A central problem for micrometeorologists has been the relationship of air-surface exchange rates of momentum and heat to quantities that can be predicted with confidence. The flux-gradient profile developed through Monin-Obukhov Similarity Theory (MOST) provides an integration of the dimensionless wind shear expression where is an empirically derived expression for stable and unstable atmospheric conditions. Empirically derived expressions are far from universally accepted (Garratt, 1992, Table A5). Regardless of what form of these relationships might be used, their significance over any short period of time is questionable since all of these relationships between fluxes and gradients apply to averages that might rarely occur. It is well accepted that the assumption of stationarity and homogeneity do not reflect the true chaotic nature of the processes that control the variables considered in these relationships, with the net consequence that the levels of predictability theoretically attainable might never be realized in practice. This matter is of direct relevance to modern prognostic models which construct forecasts by assuming the universal applicability of relationships among averages for the lower atmosphere, which rarely maintains an average state. Under a Cooperative research and Development Agreement between NOAA and Duke Energy Generation, NOAA/ATDD conducted atmospheric boundary layer (ABL) research using Duke renewable energy sites as research testbeds. One aspect of this research has been the evaluation of legacy flux-gradient formulations (the ϕ functions, see Monin and Obukhov, 1954) for the exchange of heat and momentum. At the Duke Energy Ocotillo site, NOAA/ATDD installed sonic anemometers reporting wind and temperature fluctuations at 10Hz at eight elevations. From these observations, ϕM and ϕH were derived from a two-year database of mean and turbulent wind and temperature observations. From this extensive measurement database, using a

  5. Surface chemistry for molecular layer deposition of organic and hybrid organic-inorganic polymers.

    Science.gov (United States)

    George, Steven M; Yoon, Byunghoon; Dameron, Arrelaine A

    2009-04-21

    The fabrication of many devices in modern technology requires techniques for growing thin films. As devices miniaturize, manufacturers will need to control thin film growth at the atomic level. Because many devices have challenging morphologies, thin films must be able to coat conformally on structures with high aspect ratios. Techniques based on atomic layer deposition (ALD), a special type of chemical vapor deposition, allow for the growth of ultra-thin and conformal films of inorganic materials using sequential, self-limiting reactions. Molecular layer deposition (MLD) methods extend this strategy to include organic and hybrid organic-inorganic polymeric materials. In this Account, we provide an overview of the surface chemistry for the MLD of organic and hybrid organic-inorganic polymers and examine a variety of surface chemistry strategies for growing polymer thin films. Previously, surface chemistry for the MLD of organic polymers such as polyamides and polyimides has used two-step AB reaction cycles using homo-bifunctional reactants. However, these reagents can react twice and eliminate active sites on the growing polymer surface. To avoid this problem, we can employ alternative precursors for MLD based on hetero-bifunctional reactants and ring-opening reactions. We can also use surface activation or protected chemical functional groups. In addition, we can combine the reactants for ALD and MLD to grow hybrid organic-inorganic polymers that should display interesting properties. For example, using trimethylaluminum (TMA) and various diols as reactants, we can achieve the MLD of alucone organic-inorganic polymers. We can alter the chemical and physical properties of these organic-inorganic polymers by varying the organic constituent in the diol or blending the alucone MLD films with purely inorganic ALD films to build a nanocomposite or nanolaminate. The combination of ALD and MLD reactants enlarges the number of possible sequential self-limiting surface

  6. Salty glycerol versus salty water surface organization: bromide and iodide surface propensities.

    Science.gov (United States)

    Huang, Zishuai; Hua, Wei; Verreault, Dominique; Allen, Heather C

    2013-07-25

    Salty NaBr and NaI glycerol solution interfaces are examined in the OH stretching region using broadband vibrational sum frequency generation (VSFG) spectroscopy. Raman and infrared (IR) spectroscopy are used to further understand the VSFG spectroscopic signature. The VSFG spectra of salty glycerol solutions reveal that bromide and iodide anions perturb the interfacial glycerol organization in a manner similar as that found in aqueous halide salt solutions, thus confirming the presence of bromide and iodide anions at the glycerol surface. Surface tension measurements are consistent with the surface propensity suggested by the VSFG data and also show that the surface excess increases with increasing salt concentration, similar to that of water. In addition, iodide is shown to have more surface prevalence than bromide, as has also been determined from aqueous solutions. These results suggest that glycerol behaves similarly to water with respect to surface activity and solvation of halide anions at its air/liquid interface.

  7. Preservation of organic molecules at Mars' near-surface

    Science.gov (United States)

    Freissinet, Caroline

    2016-07-01

    One of the biggest concerns for the in situ detection of organics on extraterrestrial environment is the preservation potential of the molecules at the surface and subsurface given the harsh radiation conditions and oxidants they are exposed to. The Mars Science Laboratory (MSL) search for hydrocarbons is designed to understand taphonomic windows of organic preservation in the Mars' near-surface. The Sample Analysis at Mars (SAM) instrument on the MSL Curiosity rover discovered chlorohydrocarbon indigenous to a mudstone drilled sample, Cumberland (CB). The discovery of chlorohydrocarbons in the martian surface means that reduced material with covalent bonds has survived despite the severe degrading conditions. However, the precursors of the chlorohydrocarbons detected by pyrolysis at CB remain unknown. Organic compounds in this ancient sedimentary rock on Mars could include polycyclic aromatic hydrocarbons and refractory organic material, either formed on Mars from igneous, hydrothermal, atmospheric, or biological processes or, alternatively, delivered directly to Mars via meteorites, comets, or interplanetary dust particles. It has been postulated that organic compounds in near-surface rocks may undergo successive oxidation reactions that eventually form metastable benzenecarboxylates, including phthalic and mellitic acids. These benzenecarboxylates are good candidates as the precursors of the chlorohydrocarbons detected in SAM pyrolysis at CB. Indeed, recently, SAM performed a derivatization experiments on a CB sample, using the residual vapor of N-methyl-N-tertbutylsilyltrifluoroacetamide (MTBSTFA) leaking into the system. The preliminary interpretations are compatible with the presence of benzocarboxylates, coincidently with long chain carboxylic acids and alcohols. The analysis of this interesting data set to identify these derivatization products, as well as future SAM measurements on Mt Sharp, should shed additional light on the chemical nature and the

  8. Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides.

    OpenAIRE

    Erastova, Valentina; Degiacomi, Matteo T.; O'Hare, Dermot; Greenwell, H. Chris

    2016-01-01

    Layered materials are of interest for use in a wealth of technological applications, many of which require a high surface area for optimal properties and performance. Recently, an industrially scalable method to create high surface area layered double hydroxide (LDH) materials, which may be readily dispersed in non-polar solvents, has been developed. This method involves treatment of LDHs with aqueous miscible organic (AMO) solvents. Here, molecular modeling is exploited to elucidate the AMO ...

  9. Modeling surface imperfections in thin films and nanostructured surfaces

    DEFF Research Database (Denmark)

    Hansen, Poul-Erik; Madsen, J. S.; Jensen, S. A.

    2017-01-01

    Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection on the surf......Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection...... classes of imperfections are examined. The imperfections are introduced as periodic structures with a super cell periods ten times larger than the simple grating period. Two classes of imperfections concern the grating and one class concern the substrate. It is shown that imperfections of a few nanometers...

  10. Surface functionalization of aluminosilicate nanotubes with organic molecules

    Directory of Open Access Journals (Sweden)

    Wei Ma

    2012-02-01

    Full Text Available The surface functionalization of inorganic nanostructures is an effective approach for enriching the potential applications of existing nanomaterials. Inorganic nanotubes attract great research interest due to their one-dimensional structure and reactive surfaces. In this review paper, recent developments in surface functionalization of an aluminosilicate nanotube, “imogolite”, are introduced. The functionalization processes are based on the robust affinity between phosphate groups of organic molecules and the aluminol (AlOH surface of imogolite nanotubes. An aqueous modification process employing a water soluble ammonium salt of alkyl phosphate led to chemisorption of molecules on imogolite at the nanotube level. Polymer-chain-grafted imogolite nanotubes were prepared through surface-initiated polymerization. In addition, the assembly of conjugated molecules, 2-(5’’-hexyl-2,2’:5’,2’’-terthiophen-5-ylethylphosphonic acid (HT3P and 2-(5’’-hexyl-2,2’:5’,2’’-terthiophen-5-ylethylphosphonic acid 1,1-dioxide (HT3OP, on the imogolite nanotube surface was achieved by introducing a phosphonic acid group to the corresponding molecules. The optical and photophysical properties of these conjugated-molecule-decorated imogolite nanotubes were characterized. Moreover, poly(3-hexylthiophene (P3HT chains were further hybridized with HT3P modified imogolite to form a nanofiber hybrid.

  11. Modeling for Standoff Surface Detection

    Science.gov (United States)

    2013-11-01

    Start Digi ” button (Figure 6) starts the Acqiris digitizer, and clicking on the “Stop Digi ” button stops the digitizer. The flow chart (Figure 7) shows...the algorithm used to collect data during this process. When the operator clicks the “Start Digi ” button, the Surface Detect software has a

  12. Interactions of graphene oxide nanomaterials with natural organic matter and metal oxide surfaces.

    Science.gov (United States)

    Chowdhury, Indranil; Duch, Matthew C; Mansukhani, Nikhita D; Hersam, Mark C; Bouchard, Dermont

    2014-08-19

    Interactions of graphene oxide (GO) nanomaterials with natural organic matter (NOM) and metal oxide surfaces were investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Three different types of NOM were studied: Suwannee River humic and fulvic acids (SRHA and SRFA) and alginate. Aluminum oxide surface was used as a model metal oxide surface. Deposition trends show that GO has the highest attachment on alginate, followed by SRFA, SRHA, and aluminum oxide surfaces, and that GO displayed higher interactions with all investigated surfaces than with silica. Deposition and release behavior of GO on aluminum oxide surface is very similar to positively charged poly-L-lysine-coated surface. Higher interactions of GO with NOM-coated surfaces are attributed to the hydroxyl, epoxy, and carboxyl functional groups of GO; higher deposition on alginate-coated surfaces is attributed to the rougher surface created by the extended conformation of the larger alginate macromolecules. Both ionic strength (IS) and ion valence (Na(+) vs Ca(2+)) had notable impact on interactions of GO with different environmental surfaces. Due to charge screening, increased IS resulted in greater deposition for NOM-coated surfaces. Release behavior of deposited GO varied significantly between different environmental surfaces. All surfaces showed significant release of deposited GO upon introduction of low IS water, indicating that deposition of GO on these surfaces is reversible. Release of GO from NOM-coated surfaces decreased with IS due to charge screening. Release rates of deposited GO from alginate-coated surface were significantly lower than from SRHA and SRFA-coated surfaces due to trapping of GO within the rough surface of the alginate layer.

  13. Integral Models of Extremal Rational Elliptic Surfaces

    CERN Document Server

    Jarvis, Tyler J; Ricks, Jeremy R

    2009-01-01

    Miranda and Persson classified all extremal rational elliptic surfaces in characteristic zero. We show that each surface in Miranda and Persson's classification has an integral model with good reduction everywhere (except for those of type X_{11}(j), which is an exceptional case), and that every extremal rational elliptic surface over an algebraically closed field of characteristic p > 0 can be obtained by reducing one of these integral models mod p.

  14. Cube Kohonen self-organizing map (CKSOM) model with new equations in organizing unstructured data.

    Science.gov (United States)

    Lim, Seng Poh; Haron, Habibollah

    2013-09-01

    Surface reconstruction by using 3-D data is used to represent the surface of an object and perform important tasks. The type of data used is important and can be described as either structured or unstructured. For unstructured data, there is no connectivity information between data points. As a result, incorrect shapes will be obtained during the imaging process. Therefore, the data should be reorganized by finding the correct topology so that the correct shape can be obtained. Previous studies have shown that the Kohonen self-organizing map (KSOM) could be used to solve data organizing problems. However, 2-D Kohonen maps are limited because they are unable to cover the whole surface of closed 3-D surface data. Furthermore, the neurons inside the 3-D KSOM structure should be removed in order to create a correct wireframe model. This is because only the outside neurons are used to represent the surface of an object. The aim of this paper is to use KSOM to organize unstructured data for closed surfaces. KSOM isused in this paper by testing its ability to organize medical image data because KSOM is mostly used in constructing engineering field data. Enhancements are added to the model by introducing class number and the index vector, and new equations are created. Various grid sizes and maximum iterations are tested in the experiments. Based on the results, the number of redundancies is found to be directly proportional to the grid size. When we increase the maximum iterations, the surface of the image becomes smoother. An area formula is used and manual calculations are performed to validate the results. This model is implemented and images are created using Dev C++ and GNUPlot.

  15. Groundwater-Surface Water Mixing Shifts Ecological Assembly Processes and Stimulates Organic Carbon Turnover

    Science.gov (United States)

    Stegen, J.; Fredrickson, J.; Wilkins, M.; Konopka, A.; Nelson, W.; Arntzen, E.; Chrisler, W.; Chu, R. K.; Danczak, B.; Fansler, S.; Kennedy, D.; Resch, T.; Tfaily, M. M.

    2015-12-01

    Environmental transitions often result in resource mixtures that overcome limitations to microbial metabolism, resulting in biogeochemical hot spots and moments. Riverine systems where groundwater mixes with surface water (the hyporheic zone) are spatially complex and temporally dynamic, making development of predictive models challenging. Spatial and temporal variations in hyporheic zone microbial communities are a key, but understudied, component of riverine biogeochemical function. To investigate the coupling among groundwater-surface water mixing, microbial communities, and biogeochemistry we applied ecological theory, aqueous biogeochemistry, DNA sequencing, and ultra-high resolution organic carbon profiling to field samples collected across times and locations representing a broad range of mixing conditions. Our results indicate that groundwater-surface water mixing in the hyporheic zone simultaneously (i) stimulated heterotrophic respiration, (ii) altered organic carbon composition, (iii) caused ecological processes to shift from stochastic to deterministic, and (iv) selected for microbial taxa capable of degrading a broad suite of organic compounds.

  16. Deformable surface modeling based on dual subdivision

    Institute of Scientific and Technical Information of China (English)

    WANG Huawei; SUN Hanqiu; QIN Kaihuai

    2005-01-01

    Based on dual Doo-Sabin subdivision and the corresponding parameterization, a modeling technique of deformable surfaces is presented in this paper. In the proposed model, all the dynamic parameters are computed in a unified way for both non-defective and defective subdivision matrices, and central differences are used to discretize the Lagrangian dynamics equation instead of backward differences. Moreover, a local scheme is developed to solve the dynamics equation approximately, thus the order of the linear equation is reduced greatly. Therefore, the proposed model is more efficient and faster than the existing dynamic models. It can be used for deformable surface design, interactive surface editing, medical imaging and simulation.

  17. Project-matrix models of marketing organization

    Directory of Open Access Journals (Sweden)

    Gutić Dragutin

    2009-01-01

    Full Text Available Unlike theory and practice of corporation organization, in marketing organization numerous forms and contents at its disposal are not reached until this day. It can be well estimated that marketing organization today in most of our companies and in almost all its parts, noticeably gets behind corporation organization. Marketing managers have always been occupied by basic, narrow marketing activities as: sales growth, market analysis, market growth and market share, marketing research, introduction of new products, modification of products, promotion, distribution etc. They rarely found it necessary to focus a bit more to different aspects of marketing management, for example: marketing planning and marketing control, marketing organization and leading. This paper deals with aspects of project - matrix marketing organization management. Two-dimensional and more-dimensional models are presented. Among two-dimensional, these models are analyzed: Market management/products management model; Products management/management of product lifecycle phases on market model; Customers management/marketing functions management model; Demand management/marketing functions management model; Market positions management/marketing functions management model. .

  18. Surface characterization and surface electronic structure of organic quasi-one-dimensional charge transfer salts

    DEFF Research Database (Denmark)

    Sing, M.; Schwingenschlögl, U.; Claessen, R.

    2003-01-01

    We have thoroughly characterized the surfaces of the organic charge-transfer salts TTF-TCNQ and (TMTSF)(2)PF6 which are generally acknowledged as prototypical examples of one-dimensional conductors. In particular x-ray-induced photoemission spectroscopy turns out to be a valuable nondestructive d...

  19. Cardiac Electromechanical Models: From Cell to Organ

    Directory of Open Access Journals (Sweden)

    Natalia A Trayanova

    2011-08-01

    Full Text Available The heart is a multiphysics and multiscale system that has driven the development of the most sophisticated mathematical models at the frontiers of computation physiology and medicine. This review focuses on electromechanical (EM models of the heart from the molecular level of myofilaments to anatomical models of the organ. Because of the coupling in terms of function and emergent behaviors at each level of biological hierarchy, separation of behaviors at a given scale is difficult. Here, a separation is drawn at the cell level so that the first half addresses subcellular/single cell models and the second half addresses organ models. At the subcelluar level, myofilament models represent actin-myosin interaction and Ca-based activation. Myofilament models and their refinements represent an overview of the development in the field. The discussion of specific models emphasizes the roles of cooperative mechanisms and sarcomere length dependence of contraction force, considered the cellular basis of the Frank-Starling law. A model of electrophysiology and Ca handling can be coupled to a myofilament model to produce an EM cell model, and representative examples are summarized to provide an overview of the progression of field. The second half of the review covers organ-level models that require solution of the electrical component as a reaction-diffusion system and the mechanical component, in which active tension generated by the myocytes produces deformation of the organ as described by the equations of continuum mechanics. As outlined in the review, different organ-level models have chosen to use different ionic and myofilament models depending on the specific application; this choice has been largely dictated by compromises between model complexity and computational tractability. The review also addresses application areas of EM models such as cardiac resynchronization therapy and the role of mechano-electric coupling in arrhythmias and

  20. The Zebrafish Model Organism Database (ZFIN)

    Data.gov (United States)

    U.S. Department of Health & Human Services — ZFIN serves as the zebrafish model organism database. It aims to: a) be the community database resource for the laboratory use of zebrafish, b) develop and support...

  1. Modeling Virtual Organization Architecture with the Virtual Organization Breeding Methodology

    Science.gov (United States)

    Paszkiewicz, Zbigniew; Picard, Willy

    While Enterprise Architecture Modeling (EAM) methodologies become more and more popular, an EAM methodology tailored to the needs of virtual organizations (VO) is still to be developed. Among the most popular EAM methodologies, TOGAF has been chosen as the basis for a new EAM methodology taking into account characteristics of VOs presented in this paper. In this new methodology, referred as Virtual Organization Breeding Methodology (VOBM), concepts developed within the ECOLEAD project, e.g. the concept of Virtual Breeding Environment (VBE) or the VO creation schema, serve as fundamental elements for development of VOBM. VOBM is a generic methodology that should be adapted to a given VBE. VOBM defines the structure of VBE and VO architectures in a service-oriented environment, as well as an architecture development method for virtual organizations (ADM4VO). Finally, a preliminary set of tools and methods for VOBM is given in this paper.

  2. Modeling Virtual Organization Architecture with the Virtual Organization Breeding Methodology

    CERN Document Server

    Paszkiewicz, Zbigniew

    2011-01-01

    While Enterprise Architecture Modeling (EAM) methodologies become more and more popular, an EAM methodology tailored to the needs of virtual organizations (VO) is still to be developed. Among the most popular EAM methodologies, TOGAF has been chosen as the basis for a new EAM methodology taking into account characteristics of VOs presented in this paper. In this new methodology, referred as Virtual Organization Breeding Methodology (VOBM), concepts developed within the ECOLEAD project, e.g. the concept of Virtual Breeding Environment (VBE) or the VO creation schema, serve as fundamental elements for development of VOBM. VOBM is a generic methodology that should be adapted to a given VBE. VOBM defines the structure of VBE and VO architectures in a service-oriented environment, as well as an architecture development method for virtual organizations (ADM4VO). Finally, a preliminary set of tools and methods for VOBM is given in this paper.

  3. Modeling personnel turnover in the parametric organization

    Science.gov (United States)

    Dean, Edwin B.

    1991-01-01

    A model is developed for simulating the dynamics of a newly formed organization, credible during all phases of organizational development. The model development process is broken down into the activities of determining the tasks required for parametric cost analysis (PCA), determining the skills required for each PCA task, determining the skills available in the applicant marketplace, determining the structure of the model, implementing the model, and testing it. The model, parameterized by the likelihood of job function transition, has demonstrated by the capability to represent the transition of personnel across functional boundaries within a parametric organization using a linear dynamical system, and the ability to predict required staffing profiles to meet functional needs at the desired time. The model can be extended by revisions of the state and transition structure to provide refinements in functional definition for the parametric and extended organization.

  4. Implementing Marine Organic Aerosols Into the GEOS-Chem Model

    Science.gov (United States)

    Johnson, Matthew S.

    2015-01-01

    Marine-sourced organic aerosols (MOA) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem model. The implemented emission scheme improved the large under-prediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOA observed during the summertime at an inland site near Paris, France. Our study shows that MOA have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having > 10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly-emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.

  5. Electroless silver plating of the surface of organic semiconductors.

    Science.gov (United States)

    Campione, Marcello; Parravicini, Matteo; Moret, Massimo; Papagni, Antonio; Schröter, Bernd; Fritz, Torsten

    2011-10-04

    The integration of nanoscale processes and devices demands fabrication routes involving rapid, cost-effective steps, preferably carried out under ambient conditions. The realization of the metal/organic semiconductor interface is one of the most demanding steps of device fabrication, since it requires mechanical and/or thermal treatments which increment costs and are often harmful in respect to the active layer. Here, we provide a microscopic analysis of a room temperature, electroless process aimed at the deposition of a nanostructured metallic silver layer with controlled coverage atop the surface of single crystals and thin films of organic semiconductors. This process relies on the reaction of aqueous AgF solutions with the nonwettable crystalline surface of donor-type organic semiconductors. It is observed that the formation of a uniform layer of silver nanoparticles can be accomplished within 20 min contact time. The electrical characterization of two-terminal devices performed before and after the aforementioned treatment shows that the metal deposition process is associated with a redox reaction causing the p-doping of the semiconductor.

  6. Complex Systems and Self-organization Modelling

    CERN Document Server

    Bertelle, Cyrille; Kadri-Dahmani, Hakima

    2009-01-01

    The concern of this book is the use of emergent computing and self-organization modelling within various applications of complex systems. The authors focus their attention both on the innovative concepts and implementations in order to model self-organizations, but also on the relevant applicative domains in which they can be used efficiently. This book is the outcome of a workshop meeting within ESM 2006 (Eurosis), held in Toulouse, France in October 2006.

  7. Functionalization of silicon nanowire surfaces with metal-organic frameworks

    KAUST Repository

    Liu, Nian

    2011-12-28

    Metal-organic frameworks (MOFs) and silicon nanowires (SiNWs) have been extensively studied due to their unique properties; MOFs have high porosity and specific surface area with well-defined nanoporous structure, while SiNWs have valuable one-dimensional electronic properties. Integration of the two materials into one composite could synergistically combine the advantages of both materials and lead to new applications. We report the first example of a MOF synthesized on surface-modified SiNWs. The synthesis of polycrystalline MOF-199 (also known as HKUST-1) on SiNWs was performed at room temperature using a step-by-step (SBS) approach, and X-ray photoelectron spectroscopy, X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and energy dispersive spectroscopy elemental mapping were used to characterize the material. Matching of the SiNW surface functional groups with the MOF organic linker coordinating groups was found to be critical for the growth. Additionally, the MOF morphology can by tuned by changing the soaking time, synthesis temperature and precursor solution concentration. This SiNW/MOF hybrid structure opens new avenues for rational design of materials with novel functionalities. © 2011 Tsinghua University Press and Springer-Verlag Berlin Heidelberg.

  8. Digital Modeling Phenomenon Of Surface Ground Movement

    Directory of Open Access Journals (Sweden)

    Ioan Voina

    2016-11-01

    Full Text Available With the development of specialized software applications it was possible to approach and resolve complex problems concerning automating and process optimization for which are being used field data. Computerized representation of the shape and dimensions of the Earth requires a detailed mathematical modeling, known as "digital terrain model". The paper aims to present the digital terrain model of Vulcan mining, Hunedoara County, Romania. Modeling consists of a set of mathematical equations that define in detail the surface of Earth and has an approximate surface rigorously and mathematical, that calculated the land area. Therefore, the digital terrain model means a digital representation of the earth's surface through a mathematical model that approximates the land surface modeling, which can be used in various civil and industrial applications in. To achieve the digital terrain model of data recorded using linear and nonlinear interpolation method based on point survey which highlights the natural surface studied. Given the complexity of this work it is absolutely necessary to know in detail of all topographic elements of work area, without the actions to be undertaken to project and manipulate would not be possible. To achieve digital terrain model, within a specialized software were set appropriate parameters required to achieve this case study. After performing all steps we obtained digital terrain model of Vulcan Mine. Digital terrain model is the complex product, which has characteristics that are equivalent to the specialists that use satellite images and information stored in a digital model, this is easier to use.

  9. Large organized surface domains self-assembled from nonpolar amphiphiles.

    Science.gov (United States)

    Krafft, Marie Pierre

    2012-04-17

    For years, researchers had presumed that Langmuir monolayers of small C(n)F(2n+1)C(m)H(2m+1) (FnHm) diblock molecules (such as F8H16) consisted of continuous, featureless films. Recently we have discovered that they instead form ordered arrays of unusually large (~30-60 nm), discrete self-assembled surface domains or hemimicelles both at the surface of water and on solid substrates. These surface micelles differ in several essential ways from all previously reported or predicted molecular surface aggregates. They self-assemble spontaneously, even at zero surface pressure, depending solely on a critical surface concentration. They are very large (~100 times the length of the diblock) and involve thousands of molecules (orders of magnitude more than classical micelles). At the same time, the surface micelles are highly monodisperse and self-organize in close-packed hexagonal patterns (two-dimensional crystals). Their size is essentially independent from pressure, and they do not coalesce and are unexpectedly sturdy for soft matter (persisting even beyond surface film collapse). We and other researchers have observed large surface micelles for numerous diblocks, using Langmuir-Blodgett (LB) transfer, spin-coating and dip-coating techniques, or expulsion from mixed monolayers, and on diverse supports, establishing that hemimicelle formation and ordering are intrinsic properties of (perfluoroalkyl)alkanes. Notably, they involve "incomplete" surfactants with limited amphiphilic character, which further illustrates the outstanding capacity for perfluoroalkyl chains to promote self-assembly and interfacial film structuring. Using X-ray reflectivity, we determined a perfluoroalkyl-chain-up orientation. Theoretical investigations assigned self-assembly and hemimicelle stability to electrostatic dipole-dipole interactions at the interface between Fn- and Hm-sublayers. Grazing-incidence small-angle X-ray scattering (GISAXS) data collected directly on the surface of water

  10. Modeling of global surface air temperature

    Science.gov (United States)

    Gusakova, M. A.; Karlin, L. N.

    2012-04-01

    A model to assess a number of factors, such as total solar irradiance, albedo, greenhouse gases and water vapor, affecting climate change has been developed on the basis of Earth's radiation balance principle. To develop the model solar energy transformation in the atmosphere was investigated. It's a common knowledge, that part of the incoming radiation is reflected into space from the atmosphere, land and water surfaces, and another part is absorbed by the Earth's surface. Some part of outdoing terrestrial radiation is retained in the atmosphere by greenhouse gases (carbon dioxide, methane, nitrous oxide) and water vapor. Making use of the regression analysis a correlation between concentration of greenhouse gases, water vapor and global surface air temperature was obtained which, it is turn, made it possible to develop the proposed model. The model showed that even smallest fluctuations of total solar irradiance intensify both positive and negative feedback which give rise to considerable changes in global surface air temperature. The model was used both to reconstruct the global surface air temperature for the 1981-2005 period and to predict global surface air temperature until 2030. The reconstructions of global surface air temperature for 1981-2005 showed the models validity. The model makes it possible to assess contribution of the factors listed above in climate change.

  11. Surface functionalization of metal organic frameworks for mixed matrix membranes

    Energy Technology Data Exchange (ETDEWEB)

    Albenze, Erik; Lartey, Michael; Li, Tao; Luebke, David R.; Nulwala, Hunaid B.; Rosi, Nathaniel L.; Venna, Surendar R.

    2017-03-21

    Mixed Matrix Membrane (MMM) are composite membranes for gas separation and comprising a quantity of inorganic filler particles, in particular metal organic framework (MOF), dispersed throughout a polymer matrix comprising one or more polymers. This disclosure is directed to MOF functionalized through addition of a pendant functional group to the MOF, in order to improve interaction with a surrounding polymer matrix in a MMM. The improved interaction aids in avoiding defects in the MMM due to incompatible interfaces between the polymer matrix and the MOF particle, in turn increasing the mechanical and gas separation properties of the MMM. The disclosure is also directed to a MMM incorporating the surface functionalized MOF.

  12. Model on surface borehole squeezing deformation fracture*

    Institute of Scientific and Technical Information of China (English)

    SUN Hai-tao; HU Qian-ting; HUANG Sheng-shu

    2009-01-01

    As a good method to solve the problem of high methane on the workface and in the goaf, drawing coal strata methane through a surface borehole is used. However, the excavation affected the overlying rock strata greatly. When the excavation face passed through the surface borehole position, the surface borehole fractures fast. This problem was seriously related to the unformed squeeze effect. Therefore, a squeezing deformation fracture model based on the rock strata squeezing effect was set up. At the same time, a 3DEC simulation model is presented to confirm the theory. The result shows that the mod-el is reliable and has a good engineering application value.

  13. Molecular assembly and organic film growth on complex intermetallic surfaces

    Science.gov (United States)

    Al-Mahboob, Abdullah; Sharma, Hem Raj; Sadowski, Jerzy T.; Ledieu, Julian; Fournée, Vincent; McGrath, Ronan

    We extensively studied the role of molecular symmetry and symmetry/structures of wide ranges of substrate-surfaces from non-periodic to periodic to quasi-crystalline in nucleation, growth and phase transition in films made of organic molecular materials. Recently, most interest in quasicrystals is due to the generalization of aperiodic ordering to several classes of systems. Compared to periodic materials, these provide a closer approximation to an isotropic first Brillouin zone, which is of great importance to the design of new functional materials. Here, we present results obtained from our ongoing study of interface mediated molecular assembly extended on complex intermetallic surfaces with specific examples of C60 and Zn-phthalocyanine on quasicrystalline and approximant surfaces. We employed in-situ real-time low-energy electron microscopy (LEEM) for investigation of the processes in assembly and film growth and post-growth STM study and DFT calculations to understand structural details and growth mechanism. Research were carried out in part at the Center for Functional Nanomaterials, Brookhaven National Lab, USA; partly at Institut Jean Lamour, Université de Lorraine, France; and partly at the Surface Science Research Centre, University of Liverpool, UK.

  14. Generalized Models for Rock Joint Surface Shapes

    Directory of Open Access Journals (Sweden)

    Shigui Du

    2014-01-01

    Full Text Available Generalized models of joint surface shapes are the foundation for mechanism studies on the mechanical effects of rock joint surface shapes. Based on extensive field investigations of rock joint surface shapes, generalized models for three level shapes named macroscopic outline, surface undulating shape, and microcosmic roughness were established through statistical analyses of 20,078 rock joint surface profiles. The relative amplitude of profile curves was used as a borderline for the division of different level shapes. The study results show that the macroscopic outline has three basic features such as planar, arc-shaped, and stepped; the surface undulating shape has three basic features such as planar, undulating, and stepped; and the microcosmic roughness has two basic features such as smooth and rough.

  15. Shallow Water Propagation and Surface Reverberation Modeling

    Science.gov (United States)

    2014-07-29

    term goals were to 1. exploit measurements of breaking wave noise and photographic images of whitecaps to infer bubble cloud populations at the sea ...surface reverberation in wind-driven seas , an additional objective has been to study the role of sub-surface bubbles on the attenuation and scattering of...acoustic signals, including determining methods for quantifying bubble populations with video footage of the sea surface and developing models of

  16. Conceptual modelling approach of mechanical products based on functional surface

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A modelling framework based on functional surface is presented to support conceptual design of mechanical products. The framework organizes product information in an abstract and multilevel manner. It consists of two mapping processes: function decomposition process and form reconstitution process. The steady mapping relationship from function to form (function-functional surface-form) is realized by taking functional surface as the middle layer. It farthest reduces the possibilities of combinatorial explosion that can occur during function decomposition and form reconstitution. Finally, CAD tools are developed and an auto-bender machine is applied to demonstrate the proposed approach.

  17. Condensing Organic Aerosols in a Microphysical Model

    Science.gov (United States)

    Gao, Y.; Tsigaridis, K.; Bauer, S.

    2015-12-01

    The condensation of organic aerosols is represented in a newly developed box-model scheme, where its effect on the growth and composition of particles are examined. We implemented the volatility-basis set (VBS) framework into the aerosol mixing state resolving microphysical scheme Multiconfiguration Aerosol TRacker of mIXing state (MATRIX). This new scheme is unique and advances the representation of organic aerosols in models in that, contrary to the traditional treatment of organic aerosols as non-volatile in most climate models and in the original version of MATRIX, this new scheme treats them as semi-volatile. Such treatment is important because low-volatility organics contribute significantly to the growth of particles. The new scheme includes several classes of semi-volatile organic compounds from the VBS framework that can partition among aerosol populations in MATRIX, thus representing the growth of particles via condensation of low volatility organic vapors. Results from test cases representing Mexico City and a Finish forrest condistions show good representation of the time evolutions of concentration for VBS species in the gas phase and in the condensed particulate phase. Emitted semi-volatile primary organic aerosols evaporate almost completely in the high volatile range, and they condense more efficiently in the low volatility range.

  18. Quantitative model studies for interfaces in organic electronic devices

    Science.gov (United States)

    Gottfried, J. Michael

    2016-11-01

    In organic light-emitting diodes and similar devices, organic semiconductors are typically contacted by metal electrodes. Because the resulting metal/organic interfaces have a large impact on the performance of these devices, their quantitative understanding is indispensable for the further rational development of organic electronics. A study by Kröger et al (2016 New J. Phys. 18 113022) of an important single-crystal based model interface provides detailed insight into its geometric and electronic structure and delivers valuable benchmark data for computational studies. In view of the differences between typical surface-science model systems and real devices, a ‘materials gap’ is identified that needs to be addressed by future research to make the knowledge obtained from fundamental studies even more beneficial for real-world applications.

  19. An Improved MUSIC Model for Gibbsite Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Scott C.; Bickmore, Barry R.; Tadanier, Christopher J.; Rosso, Kevin M.

    2004-06-01

    Here we use gibbsite as a model system with which to test a recently published, bond-valence method for predicting intrinsic pKa values for surface functional groups on oxides. At issue is whether the method is adequate when valence parameters for the functional groups are derived from ab initio structure optimization of surfaces terminated by vacuum. If not, ab initio molecular dynamics (AIMD) simulations of solvated surfaces (which are much more computationally expensive) will have to be used. To do this, we had to evaluate extant gibbsite potentiometric titration data that where some estimate of edge and basal surface area was available. Applying BET and recently developed atomic force microscopy methods, we found that most of these data sets were flawed, in that their surface area estimates were probably wrong. Similarly, there may have been problems with many of the titration procedures. However, one data set was adequate on both counts, and we applied our method of surface pKa int prediction to fitting a MUSIC model to this data with considerable success—several features of the titration data were predicted well. However, the model fit was certainly not perfect, and we experienced some difficulties optimizing highly charged, vacuum-terminated surfaces. Therefore, we conclude that we probably need to do AIMD simulations of solvated surfaces to adequately predict intrinsic pKa values for surface functional groups.

  20. Biological Surface Adsorption Index of Nanomaterials: Modelling Surface Interactions of Nanomaterials with Biomolecules.

    Science.gov (United States)

    Chen, Ran; Riviere, Jim E

    2017-01-01

    Quantitative analysis of the interactions between nanomaterials and their surrounding environment is crucial for safety evaluation in the application of nanotechnology as well as its development and standardization. In this chapter, we demonstrate the importance of the adsorption of surrounding molecules onto the surface of nanomaterials by forming biocorona and thus impact the bio-identity and fate of those materials. We illustrate the key factors including various physical forces in determining the interaction happening at bio-nano interfaces. We further discuss the mathematical endeavors in explaining and predicting the adsorption phenomena, and propose a new statistics-based surface adsorption model, the Biological Surface Adsorption Index (BSAI), to quantitatively analyze the interaction profile of surface adsorption of a large group of small organic molecules onto nanomaterials with varying surface physicochemical properties, first employing five descriptors representing the surface energy profile of the nanomaterials, then further incorporating traditional semi-empirical adsorption models to address concentration effects of solutes. These Advancements in surface adsorption modelling showed a promising development in the application of quantitative predictive models in biological applications, nanomedicine, and environmental safety assessment of nanomaterials.

  1. The XXZ Heisenberg model on random surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ambjørn, J., E-mail: ambjorn@nbi.dk [The Niels Bohr Institute, Copenhagen University, Blegdamsvej 17, DK-2100 Copenhagen (Denmark); Institute for Mathematics, Astrophysics and Particle Physics (IMAPP), Radbaud University Nijmegen, Heyendaalseweg 135, 6525 AJ, Nijmegen (Netherlands); Sedrakyan, A., E-mail: sedrak@nbi.dk [The Niels Bohr Institute, Copenhagen University, Blegdamsvej 17, DK-2100 Copenhagen (Denmark); Yerevan Physics Institute, Br. Alikhanyan str. 2, Yerevan-36 (Armenia)

    2013-09-21

    We consider integrable models, or in general any model defined by an R-matrix, on random surfaces, which are discretized using random Manhattan lattices. The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. They can also be associated with the random graphs of multiparticle scattering nodes. As an example we formulate a random matrix model where the partition function reproduces the annealed average of the XXZ Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.

  2. The XXZ Heisenberg model on random surfaces

    CERN Document Server

    Ambjorn, J

    2013-01-01

    We consider integrable models, or in general any model defined by an $R$-matrix, on random surfaces, which are discretized using random Manhattan lattices. The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. They can also be associated with the random graphs of multiparticle scattering nodes. As an example we formulate a random matrix model where the partition function reproduces the annealed average of the XXZ Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.

  3. Modeling surface imperfections in thin films and nanostructured surfaces

    Science.gov (United States)

    Hansen, P.-E.; Madsen, J. S.; Jensen, S. A.; Madsen, M. H.; Karamehmedovic, M.

    2017-06-01

    Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection on the surface. Combining measurement data from several instruments increases the knowledge of non-perfect surfaces. In this paper we investigate how to incorporate this knowledge of surface imperfection into inverse methods used in scatterometry and ellipsometry using the Rigorous Coupled Wave Analysis. Three classes of imperfections are examined. The imperfections are introduced as periodic structures with a super cell periods ten times larger than the simple grating period. Two classes of imperfections concern the grating and one class concern the substrate. It is shown that imperfections of a few nanometers can severely change the reflective response on silicon gratings. Inverse scatterometry analyses of gratings with imperfection using simulated data with white noise have been performed. The results show that scatterometry is a robust technology that is able to characterize grating imperfections provided that the imperfection class is known.

  4. Periodic surface structures on titanium self-organized upon double femtosecond pulse exposures

    Energy Technology Data Exchange (ETDEWEB)

    Gemini, Laura, E-mail: gemini@fzu.cz [Advanced Research Center for Beam Science, Institute for Chemical Research, Kyoto University Uji, Kyoto 611-0011 (Japan); Department of Physics, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan); FNSPE, Czech Technical University in Prague, Brehova 7, 11519 Prague (Czech Republic); HiLASE Centre, Institute of Physics, ASCR, Za Radnicí 828, 25241 Dolní Břežany (Czech Republic); Hashida, Masaki; Miyasaka, Yasuhiro; Inoue, Shunsuke [Advanced Research Center for Beam Science, Institute for Chemical Research, Kyoto University Uji, Kyoto 611-0011 (Japan); Department of Physics, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan); Limpouch, Jiri [FNSPE, Czech Technical University in Prague, Brehova 7, 11519 Prague (Czech Republic); Mocek, Tomas [HiLASE Centre, Institute of Physics, ASCR, Za Radnicí 828, 25241 Dolní Břežany (Czech Republic); Sakabe, Shuji [Advanced Research Center for Beam Science, Institute for Chemical Research, Kyoto University Uji, Kyoto 611-0011 (Japan); Department of Physics, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan)

    2015-05-01

    Highlights: • LIPSS self-formed on Ti surface upon irradiations by 25 double pulses. • A surface plasma density variation leads to a variation of LIPSS features. • Data from double pulse irradiations well agree with the parametric decay model. • Results confirm the formation of surface plasma during the ultra-short interaction. • Results support once again the validity of the parametric decay model. - Abstract: Laser induced periodic surface structures (LIPSS) self-organized on Ti surface after irradiations by femtosecond laser beam composed by double pulses with a fixed time delay of 160 fs. The fluence of the first pulse (F{sub PP}), responsible for surface plasma formation, was varied in the range 10–50 mJ cm{sup −2} and always kept below the LIPSS formation threshold fluence (F{sub LIPSS}) on Ti for 50-single-shots exposure. The fluence of the delayed pulse (F{sub LP}), responsible for LIPSS self-organization, was varied in the range 60–150 mJ cm{sup −2} and always kept above F{sub LIPSS}. Regardless the specific fluence F{sub LP} of the delayed pulse, the interspace of the grating structures increases with the increase of F{sub PP}, that is an increase of the surface plasma density. This tendency suggests that a variation of the surface plasma density, due to a variation of F{sub PP}, actually leads to a modification of the grating features. Moreover, we observed that the LIPSS periodicities after double pulse exposures are in quite good agreement with data on LIPSS periodicities after single 160 fs pulse irradiations on Ti surface and with the curve predicted by the parametric decay model. This experimental result suggests that the preformed plasma might be produced in the rising edge of the temporal profile of the laser pulse.

  5. Minimal model for spoof acoustoelastic surface states

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, J., E-mail: jochri@fotonik.dtu.dk; Willatzen, M. [Department of Photonics Engineering, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark); Liang, Z. [College of Electronic Science and Technology, Shenzhen University, Shenzhen (China)

    2014-12-15

    Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simulations confirm the feasibility of the model and we demonstrate illustrative examples such as resonant transmissions and waveguiding to show a few examples of many where spoof elastic surface waves are useful.

  6. Minimal model for spoof acoustoelastic surface states

    Directory of Open Access Journals (Sweden)

    J. Christensen

    2014-12-01

    Full Text Available Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simulations confirm the feasibility of the model and we demonstrate illustrative examples such as resonant transmissions and waveguiding to show a few examples of many where spoof elastic surface waves are useful.

  7. Modeling and simulation of surface roughness

    Energy Technology Data Exchange (ETDEWEB)

    Patrikar, Rajendra M

    2004-04-30

    With the technology advancement, electronic devices are miniaturized at every development node. Physical parameters such as microscopic roughness are affecting these devices because surface to volume ratio is increasing rapidly. On all the real surfaces microscopic roughness appears, which affects many electronic properties of the material, which in turn decides the yield and reliability of the devices. Different type of parameters and simulation methods are used to describe the surface roughness. Classically surface roughness was modeled by methods such as power series and Fast Fourier Transform (FFT). Limitations of this methods lead to use the concept of self-similar fractals to model the rough surface through Mandelbrot-Weierstrass function. It is difficult to express surface roughness as a function of process parameters in the form of analytical functions. Method based on neural networks has been used to model these surfaces to map the process parameters to roughness parameters. Finally, change in electrical parameters such as capacitance, resistance and noise due to surface roughness has been computed by numerical methods.

  8. Putting "Organizations" into an Organization Theory Course: A Hybrid CAO Model for Teaching Organization Theory

    Science.gov (United States)

    Hannah, David R.; Venkatachary, Ranga

    2010-01-01

    In this article, the authors present a retrospective analysis of an instructor's multiyear redesign of a course on organization theory into what is called a hybrid Classroom-as-Organization model. It is suggested that this new course design served to apprentice students to function in quasi-real organizational structures. The authors further argue…

  9. Web Resources for Model Organism Studies

    Institute of Scientific and Technical Information of China (English)

    Bixia Tang; Yanqing Wang; Junwei Zhu; Wenming Zhao

    2015-01-01

    An ever-growing number of resources on model organisms have emerged with the continued development of sequencing technologies. In this paper, we review 13 databases of model organisms, most of which are reported by the National Institutes of Health of the United States (NIH; http://www.nih.gov/science/models/). We provide a brief description for each database, as well as detail its data source and types, functions, tools, and availability of access. In addition, we also provide a quality assessment about these databases. Significantly, the organism databases instituted in the early 1990s––such as the Mouse Genome Database (MGD), Saccharomyces Genome Database (SGD), and FlyBase––have developed into what are now comprehensive, core authority resources. Furthermore, all of the databases mentioned here update continually according to user feedback and with advancing technologies.

  10. Foundations of elastoplasticity subloading surface model

    CERN Document Server

    Hashiguchi, Koichi

    2017-01-01

    This book is the standard text book of elastoplasticity in which the elastoplasticity theory is comprehensively described from the conventional theory for the monotonic loading to the unconventional theory for the cyclic loading behavior. Explanations of vector-tensor analysis and continuum mechanics are provided first as a foundation for elastoplasticity theory, covering various strain and stress measures and their rates with their objectivities. Elastoplasticity has been highly developed by the creation and formulation of the subloading surface model which is the unified fundamental law for irreversible mechanical phenomena in solids. The assumption that the interior of the yield surface is an elastic domain is excluded in order to describe the plastic strain rate due to the rate of stress inside the yield surface in this model aiming at the prediction of cyclic loading behavior, although the yield surface enclosing the elastic domain is assumed in all the elastoplastic models other than the subloading surf...

  11. Mathematical Modeling Social Responsibility for Dynamic Organizations

    Directory of Open Access Journals (Sweden)

    Farzaneh Chavoshbashi

    2012-03-01

    Full Text Available Dynamic organizations as accountable organizations, for transparency and accountability to its stakeholders to stakeholders for their toward performance there should express their commitment to social responsibility are through their values and ensure that this commitment throughout the organization are now and thus will have a social responsibility for their mutual benefit, so there is more and more coherent in their ethical approach takes advantage and the community and stakeholders and the organization will have better performance and strengths. Because of interest in social responsibility, in this paper dynamic model is presented for Corporate Social Responsibility of Bionic organization. Model presented a new model is inspired by chaos theory and natural systems theory based on bifurcation in creation to be all natural systems, realizing the value of responsibility as one of the fundamental values of social and institutional development that the relationship between business and work environment in the global market economy and range will be specified. First Social Responsibility factors identified, then experts and scholars determine the weight of the components and technical coefficient for modeling and paired comparison has been done using MATLAB mathematical Software.

  12. Fabrication, surface properties, and origin of superoleophobicity for a model textured surface.

    Science.gov (United States)

    Zhao, Hong; Law, Kock-Yee; Sambhy, Varun

    2011-05-17

    Inspired by the superhydrophobic effect displayed in nature, we set out to mimic the interplay between the chemistry and physics in the lotus leaf to see if the same design principle can be applied to control wetting and adhesion between toners and inks on various printing surfaces. Since toners and inks are organic materials, superoleophobicity has become our design target. In this work, we report the design and fabrication of a model superoleophobic surface on silicon wafer. The model surface was created by photolithography, consisting of texture made of arrays of ∼3 μm diameter pillars, ∼7 μm in height with a center-to-center spacing of 6 μm. The surface was then made oleophobic with a fluorosilane coating, FOTS, synthesized by the molecular vapor deposition technique with tridecafluoro-1,1,2,2-tetrahydrooctyltrichlorosilane. Contact angle measurement shows that the surface exhibits super repellency toward water and oil (hexadecane) with a water and hexadecane contact angles at 156° and 158°, respectively. Since the sliding angles for both liquids are also very small (∼10°), we conclude that the model surface is both superhydrophobic and superoleophobic. By comparing with the contact angle data of the bare silicon surfaces (both smooth and textured), we also conclude that the superoleophobicity is a result of both surface texturing and fluorination. Results from investigations of the effects of surface modification and pillar geometry indicate that both surface oleophobicity and pillar geometry are contributors to the superoleophobicity. More specifically, we found that superoleophobicity can only be attained on our model textured surface when the flat surface coating has a relatively high oleophobicity (i.e., with a hexadecane contact angle of >73°). SEM examination of the pillars with higher magnification reveals that the side wall in each pillar is not smooth; rather it consists of a ∼300 nm wavy structure (due to the Bosch etching process

  13. Polymer models of chromosome (re)organization

    Science.gov (United States)

    Mirny, Leonid

    Chromosome Conformation Capture technique (Hi-C) provides comprehensive information about frequencies of spatial interactions between genomic loci. Inferring 3D organization of chromosomes from these data is a challenging biophysical problem. We develop a top-down approach to biophysical modeling of chromosomes. Starting with a minimal set of biologically motivated interactions we build ensembles of polymer conformations that can reproduce major features observed in Hi-C experiments. I will present our work on modeling organization of human metaphase and interphase chromosomes. Our works suggests that active processes of loop extrusion can be a universal mechanism responsible for formation of domains in interphase and chromosome compaction in metaphase.

  14. Self-organized surface ripple pattern formation by ion implantation

    Science.gov (United States)

    Hofsäss, Hans; Zhang, Kun; Bobes, Omar

    2016-10-01

    Ion induced ripple pattern formation on solid surfaces has been extensively studied in the past and the theories describing curvature dependent ion erosion as well as redistribution of recoil atoms have been very successful in explaining many features of the pattern formation. Since most experimental studies use noble gas ion irradiation, the incorporation of the ions into the films is usually neglected. In this work we show that the incorporation or implantation of non-volatile ions also leads to a curvature dependent term in the equation of motion of a surface height profile. The implantation of ions can be interpreted as a negative sputter yield; and therefore, the effect of ion implantation is opposite to the one of ion erosion. For angles up to about 50°, implantation of ions stabilizes the surface, whereas above 50°, ion implantation contributes to the destabilization of the surface. We present simulations of the curvature coefficients using the crater function formalism and we compare the simulation results to the experimental data on the ion induced pattern formation using non-volatile ions. We present several model cases, where the incorporation of ions is a crucial requirement for the pattern formation.

  15. Carrier localization on surfaces of organic semiconductors gated with electrolytes.

    Science.gov (United States)

    Xia, Yu; Xie, Wei; Ruden, P Paul; Frisbie, C Daniel

    2010-07-16

    Organic semiconductor single crystals gated with electrolytes exhibit a pronounced maximum in channel conductance at hole densities >10(13)   cm(-2). The cause is a strong decrease in the hole mobility with increasing charge density, which is explained in terms of a percolation model that incorporates trapping of holes by ions at the semiconductor-electrolyte interface. In the case of rubrene crystals, the peak channel conductance occurs at hole densities near 3 × 10(13)  cm(-2). The magnitude of the effect will be large for semiconductors with low dielectric constants and narrow bandwidths, and thus is likely to be a general phenomenon in organic semiconductors gated with electrolytes.

  16. Microtechnology-Based Multi-Organ Models

    Directory of Open Access Journals (Sweden)

    Seung Hwan Lee

    2017-05-01

    Full Text Available Drugs affect the human body through absorption, distribution, metabolism, and elimination (ADME processes. Due to their importance, the ADME processes need to be studied to determine the efficacy and side effects of drugs. Various in vitro model systems have been developed and used to realize the ADME processes. However, conventional model systems have failed to simulate the ADME processes because they are different from in vivo, which has resulted in a high attrition rate of drugs and a decrease in the productivity of new drug development. Recently, a microtechnology-based in vitro system called “organ-on-a-chip” has been gaining attention, with more realistic cell behavior and physiological reactions, capable of better simulating the in vivo environment. Furthermore, multi-organ-on-a-chip models that can provide information on the interaction between the organs have been developed. The ultimate goal is the development of a “body-on-a-chip”, which can act as a whole body model. In this review, we introduce and summarize the current progress in the development of multi-organ models as a foundation for the development of body-on-a-chip.

  17. Microtechnology-Based Multi-Organ Models.

    Science.gov (United States)

    Lee, Seung Hwan; Sung, Jong Hwan

    2017-05-21

    Drugs affect the human body through absorption, distribution, metabolism, and elimination (ADME) processes. Due to their importance, the ADME processes need to be studied to determine the efficacy and side effects of drugs. Various in vitro model systems have been developed and used to realize the ADME processes. However, conventional model systems have failed to simulate the ADME processes because they are different from in vivo, which has resulted in a high attrition rate of drugs and a decrease in the productivity of new drug development. Recently, a microtechnology-based in vitro system called "organ-on-a-chip" has been gaining attention, with more realistic cell behavior and physiological reactions, capable of better simulating the in vivo environment. Furthermore, multi-organ-on-a-chip models that can provide information on the interaction between the organs have been developed. The ultimate goal is the development of a "body-on-a-chip", which can act as a whole body model. In this review, we introduce and summarize the current progress in the development of multi-organ models as a foundation for the development of body-on-a-chip.

  18. Computer Modelling of 3D Geological Surface

    CERN Document Server

    Kodge, B G

    2011-01-01

    The geological surveying presently uses methods and tools for the computer modeling of 3D-structures of the geographical subsurface and geotechnical characterization as well as the application of geoinformation systems for management and analysis of spatial data, and their cartographic presentation. The objectives of this paper are to present a 3D geological surface model of Latur district in Maharashtra state of India. This study is undertaken through the several processes which are discussed in this paper to generate and visualize the automated 3D geological surface model of a projected area.

  19. New Federated Collaborative Networked Organization Model (FCNOM

    Directory of Open Access Journals (Sweden)

    Morcous M. Yassa

    2012-01-01

    Full Text Available Formation of Collaborative Networked Organization (CNO usually comes upon expected business opportunities and needs huge of negotiation during its lifecycle, especially to increase the Dynamic Virtual Organization (DVO configuration automation. Decision makers need more comprehensive information about CNO system to support their decisions. Unfortunately, there is no single formal modeling, tool, approach or any comprehensive methodology that covers all perspectives. In spite of there are some approaches to model CNO have been existed, these approaches model the CNO either with respect to the technology, or business without considering organizational behavior, federation modeling, and external environments. The aim of this paper is to propose an integrated framework that combines the existed modeling perspectives, as well as, proposes new ones. Also, it provides clear CNO boundaries. By using this approach the view of CNO environment becomes clear and unified. Also, it minimizes the negotiations within CNO components during its life cycle, supports DVO configuration automation, as well as, helps decision making for DVO, and achieves harmonization between CNO partners. The proposed FCNOM utilizes CommonKADS methodology organization model for describing CNO components. Insurance Collaborative Network has been used as an example to proof the proposed FCNOM model.

  20. Self-organized homo-epitaxial growth of (001) vanadium assisted by oxygen surface reconstruction

    Science.gov (United States)

    Andrieu, S.; Turban, P.; Kierren, B.

    2016-09-01

    In this paper the effect of oxygen on the vanadium homoepitaxial growth process is analyzed by using Auger spectroscopy, electron diffraction and scanning tunneling microscopy. As the oxygen induced 1 × 5 surface structure got a lattice spacing 6% different from the pure V lattice, relaxation is observed by electron diffraction during the growth. The average in-plane lattice spacing is thus shown to be proportional to the oxygen surface concentration. The surface lattice relaxation is observed to exponentially vary with the number of deposited atomic planes. A kinetic model is proposed and allows us to explain these observations. Furthermore, it helps us to distinguish two regimes depending on growth temperature. At high temperature, the oxygen surface concentration during growth is due to oxygen upward diffusion from the underneath V layer. For lower temperature however, this upward diffusion is not efficient and another source of oxygen contamination is evidenced. When the oxygen surface concentration is sufficient, a spectacular self-organization is observed at the surface by surface microscopy. Ribbons shape islands are observed and are tentatively explained as a consequence of oxygen surface concentration and stress induced by the surface reconstruction.

  1. Liquid surface model for carbon nanotube energetics

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.

    2008-01-01

    In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... are known. The parameters of the liquid surface model and its potential applications are discussed. The model has been suggested for open end and capped nanotubes. The influence of the catalytic nanoparticle, atop which nanotubes grow, on the nanotube stability is also discussed. The suggested model gives...... an important insight in the energetics and stability of nanotubes of different chirality and might be important for the understanding of nanotube growth process. For the computations we use empirical Brenner and Tersoff potentials and discuss their applicability to the study of carbon nanotubes. From...

  2. Modeling secondary organic aerosol formation through cloud processing of organic compounds

    Directory of Open Access Journals (Sweden)

    J. Chen

    2007-06-01

    Full Text Available Interest in the potential formation of secondary organic aerosol (SOA through reactions of organic compounds in condensed aqueous phases is growing. In this study, the potential formation of SOA from irreversible aqueous-phase reactions of organic species in clouds was investigated. A new proposed aqueous-phase chemistry mechanism (AqChem is coupled with the existing gas-phase Caltech Atmospheric Chemistry Mechanism (CACM and the Model to Predict the Multiphase Partitioning of Organics (MPMPO that simulate SOA formation. AqChem treats irreversible organic reactions that lead mainly to the formation of carboxylic acids, which are usually less volatile than the corresponding aldehydic compounds. Zero-dimensional model simulations were performed for tropospheric conditions with clouds present for three consecutive hours per day. Zero-dimensional model simulations show that 48-h averaged SOA formation are increased by 27% for a rural scenario with strong monoterpene emissions and 7% for an urban scenario with strong emissions of aromatic compounds, respectively, when irreversible organic reactions in clouds are considered. AqChem was also incorporated into the Community Multiscale Air Quality Model (CMAQ version 4.4 with CACM/MPMPO and applied to a previously studied photochemical episode (3–4 August 2004 focusing on the eastern United States. The CMAQ study indicates that the maximum contribution of SOA formation from irreversible reactions of organics in clouds is 0.28 μg m−3 for 24-h average concentrations and 0.60 μg m−3 for one-hour average concentrations at certain locations. On average, domain-wide surface SOA predictions for the episode are increased by 8.6% when irreversible, in-cloud processing of organics is considered.

  3. Organic production in a dynamic CGE model

    DEFF Research Database (Denmark)

    Jacobsen, Lars Bo

    2004-01-01

    Concerns about the impact of modern agriculture on the environment have in recent years led to an interest in supporting the development of organic farming. In addition to environmental benefits, the aim is to encourage the provision of other “multifunctional” properties of organic farming...... such as rural amenities and rural development that are spillover benefit additional to the supply of food. In this paper we further develop an existing dynamic general equilibrium model of the Danish economy to specifically incorporate organic farming. In the model and input-output data each primary...... to illustrate the working of our theory by constructing a long term forecast for the development of the Danish economy. Moreover we simulate the effect of the recent agreed 2003 reform of the common agricultural policy....

  4. Land-surface modelling in hydrological perspective

    DEFF Research Database (Denmark)

    Overgaard, Jesper; Rosbjerg, Dan; Butts, M.B.

    2006-01-01

    The purpose of this paper is to provide a review of the different types of energy-based land-surface models (LSMs) and discuss some of the new possibilities that will arise when energy-based LSMs are combined with distributed hydrological modelling. We choose to focus on energy-based approaches, ......, and the difficulties inherent in various evaluation procedures are presented. Finally, the dynamic coupling of hydrological and atmospheric models is explored, and the perspectives of such efforts are discussed....

  5. Liquid surface model for carbon nanotube energetics

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.

    2008-01-01

    In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... the calculated energies we determine the elastic properties of the single-wall carbon nanotubes (Young modulus, curvature constant) and perform a comparison with available experimental measurements and earlier theoretical predictions....

  6. Land-surface modelling in hydrological perspective

    DEFF Research Database (Denmark)

    Overgaard, Jesper; Rosbjerg, Dan; Butts, M.B.

    2006-01-01

    The purpose of this paper is to provide a review of the different types of energy-based land-surface models (LSMs) and discuss some of the new possibilities that will arise when energy-based LSMs are combined with distributed hydrological modelling. We choose to focus on energy-based approaches......, and the difficulties inherent in various evaluation procedures are presented. Finally, the dynamic coupling of hydrological and atmospheric models is explored, and the perspectives of such efforts are discussed....

  7. Safety Cultural Competency Modeling in Nuclear Organizations

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sa Kil; Oh, Yeon Ju; Luo, Meiling; Lee, Yong Hee [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    The nuclear safety cultural competency model should be supplemented through a bottom-up approach such as behavioral event interview. The developed model, however, is meaningful for determining what should be dealt for enhancing safety cultural competency of nuclear organizations. The more details of the developing process, results, and applications will be introduced later. Organizational culture include safety culture in terms of its organizational characteristics.

  8. Sensitivity of biogenic volatile organic compounds to land surface parameterizations and vegetation distributions in California

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Chun; Huang, Maoyi; Fast, Jerome D.; Berg, Larry K.; Qian, Yun; Guenther , A.; Gu, Dasa; Shrivastava, ManishKumar B.; Liu, Ying; Walters, Stacy; Pfister, G.; Jin, Jiming; Shilling, John E.; Warneke, Carsten

    2016-05-27

    Current climate models still have large uncertainties 24 in estimating biogenic trace gases, which can significantly affect atmospheric chemistry and secondary aerosol formation that ultimately influences air quality and aerosol radiative forcing. These uncertainties result from many factors, including uncertainties in land-surface processes and specification of vegetation types, both of which can affect the simulated near-surface fluxes of biogenic volatile organic compounds (BVOCs). In this study, the latest version of Model of Emissions of Gases and Aerosols from Nature MEGAN (MEGAN v2.1) is coupled within the land surface parameterization CLM4 in the Weather Research and Forecasting model with chemistry (WRF-Chem). In this implement, MEGAN v2.1 shares a consistent vegetation map with CLM4 for estimating BVOC emissions. This is unlike MEGAN v2.0 in the public version of WRF-Chem that uses a standalone vegetation map that differs from what is used by land surface parameterizations. This improved modeling framework is used to investigate the impact of two land surface parameterizations, CLM4 and Noah, on BVOCs and examine the sensitivity of BVOCs to vegetation distributions in California. The measurements collected during the Carbonaceous Aerosol and Radiative Effects Study (CARES) and the California Nexus of Air Quality and Climate Experiment (CalNex) conducted during June of 2010 provide an opportunity to evaluate the simulated BVOCs. Sensitivity experiments show that land surface parameterizations do influence the simulated BVOCs, but that impact is much smaller than that of vegetation distributions. This study indicates that more effort is needed to obtain the most appropriate and accurate land cover datasets for climate and air quality models in terms of simulating BVOCs, oxidant chemistry, and consequently secondary organic aerosol formation.

  9. Expanding on Successful Concepts, Models, and Organization

    Science.gov (United States)

    If the goal of the AEP framework was to replace existing exposure models or databases for organizing exposure data with a concept, we would share Dr. von Göetz concerns. Instead, the outcome we promote is broader use of an organizational framework for exposure science. The f...

  10. How Listeria monocytogenes organizes its surface for virulence

    Directory of Open Access Journals (Sweden)

    Filipe eCarvalho

    2014-04-01

    Full Text Available Listeria monocytogenes is a Gram-positive pathogen responsible for the manifestation of human listeriosis, an opportunistic foodborne disease with an associated high mortality rate. The key to the pathogenesis of listeriosis is the capacity of this bacterium to trigger its internalization by non-phagocytic cells and to survive and even replicate within phagocytes. The arsenal of virulence proteins deployed by L. monocytogenes to successfully promote the invasion and infection of host cells has been progressively unveiled over the past decades. A large majority of them are located at the cell envelope, which provides an interface for the establishment of close interactions between these bacterial factors and their host targets. Along the multistep pathways carrying these virulence proteins from the inner side of the cytoplasmic membrane to their cell envelope destination, a multiplicity of auxiliary proteins must act on the immature polypeptides to ensure that they not only maturate into fully functional effectors but also are placed or guided to their correct position in the bacterial surface. As the major scaffold for surface proteins, the cell wall and its metabolism are critical elements in listerial virulence. Conversely, the crucial physical support and protection provided by this structure make it an ideal target for the host immune system. Therefore, mechanisms involving fine modifications of cell envelope components are activated by L. monocytogenes to render it less recognizable by the innate immunity sensors or more resistant to the activity of antimicrobial effectors. This review provides a state-of-the-art compilation of the mechanisms used by L. monocytogenes to organize its surface for virulence, with special focus on those proteins that work behind the frontline, either supporting virulence effectors or ensuring the survival of the bacterium within its host.

  11. How Listeria monocytogenes organizes its surface for virulence

    Science.gov (United States)

    Carvalho, Filipe; Sousa, Sandra; Cabanes, Didier

    2014-01-01

    Listeria monocytogenes is a Gram-positive pathogen responsible for the manifestation of human listeriosis, an opportunistic foodborne disease with an associated high mortality rate. The key to the pathogenesis of listeriosis is the capacity of this bacterium to trigger its internalization by non-phagocytic cells and to survive and even replicate within phagocytes. The arsenal of virulence proteins deployed by L. monocytogenes to successfully promote the invasion and infection of host cells has been progressively unveiled over the past decades. A large majority of them is located at the cell envelope, which provides an interface for the establishment of close interactions between these bacterial factors and their host targets. Along the multistep pathways carrying these virulence proteins from the inner side of the cytoplasmic membrane to their cell envelope destination, a multiplicity of auxiliary proteins must act on the immature polypeptides to ensure that they not only maturate into fully functional effectors but also are placed or guided to their correct position in the bacterial surface. As the major scaffold for surface proteins, the cell wall and its metabolism are critical elements in listerial virulence. Conversely, the crucial physical support and protection provided by this structure make it an ideal target for the host immune system. Therefore, mechanisms involving fine modifications of cell envelope components are activated by L. monocytogenes to render it less recognizable by the innate immunity sensors or more resistant to the activity of antimicrobial effectors. This review provides a state-of-the-art compilation of the mechanisms used by L. monocytogenes to organize its surface for virulence, with special focus on those proteins that work “behind the frontline”, either supporting virulence effectors or ensuring the survival of the bacterium within its host. PMID:24809022

  12. Cluster-induced desorption from metal organic surfaces: Structural effects

    Energy Technology Data Exchange (ETDEWEB)

    Delcorte, A., E-mail: arnaud.delcorte@uclouvain.be [Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1 Croix du Sud, B-1348 Louvain-la-Neuve (Belgium); Hoecke, E. van; Restrepo, O.A. [Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, 1 Croix du Sud, B-1348 Louvain-la-Neuve (Belgium)

    2013-05-15

    Molecular dynamics (MD) simulations are used to model the 10 keV bombardment of Au-nanoparticle (NP)-covered polymeric samples by Ga, C{sub 60} and Au{sub 400} projectiles, at normal incidence. While the presence of the Au-NPs tends to enhance the organic material emission upon Ga and Au{sub 400} bombardment, as a result of increased projectile stopping, it strongly reduces the organic emission upon C{sub 60} bombardment because of the projectile reflection. Our results show that these trends are valid for kDa polymers (which can be emitted intact) as well as for virtually infinite length chains (which require fragmentation), but that the polymer sputtered mass is consistently >3 times larger in the case of the kDa molecules for all impact points and projectiles. Using a series of samples, it is also shown that embedding the Au-NPs in the organic material leads to completely different results, with, upon C{sub 60} bombardment, the largest sputtered masses observed for impacts above the NPs. For Au{sub 400} bombardment, the burial of the Au-NPs leads to comparatively lower sputtered masses. These new results demonstrate the complexity of the sputtering of nanostructured hybrid materials by cluster projectiles and suggest various artifacts that should complicate the analysis and depth profiling of such materials.

  13. Surface Binding and Organization of Sensitizing Dyes on Metal Oxide Single Crystal Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Parkinson, Bruce

    2010-06-04

    Even though investigations of dye-sensitized nanocrystalline semiconductors in solar cells has dominated research on dye-sensitized semiconductors over the past two decades. Single crystal electrodes represent far simpler model systems for studying the sensitization process with a continuing train of studies dating back more than forty years. Even today single crystal surfaces prove to be more controlled experimental models for the study of dye-sensitized semiconductors than the nanocrystalline substrates. We analyzed the scientific advances in the model sensitized single crystal systems that preceded the introduction of nanocrystalline semiconductor electrodes. It then follows the single crystal research to the present, illustrating both their striking simplicity of use and clarity of interpretation relative to nanocrystalline electrodes. Researchers have employed many electrochemical, photochemical and scanning probe techniques for studying monolayer quantities of sensitizing dyes at specific crystallographic faces of different semiconductors. These methods include photochronocoulometry, electronic spectroscopy and flash photolysis of dyes at potential-controlled semiconductor electrodes and the use of total internal reflection methods. In addition, we describe the preparation of surfaces of single crystal SnS2 and TiO2 electrodes to serve as reproducible model systems for charge separation at dye sensitized solar cells. This process involves cleaving the SnS2 electrodes and a photoelectrochemical surface treatment for TiO2 that produces clean surfaces for sensitization (as verified by AFM) resulting in near unity yields for electron transfer from the molecular excited dyes into the conduction band.

  14. Radiative transfer modeling of surface chemical deposits

    Science.gov (United States)

    Reichardt, Thomas A.; Kulp, Thomas J.

    2016-05-01

    Remote detection of a surface-bound chemical relies on the recognition of a pattern, or "signature," that is distinct from the background. Such signatures are a function of a chemical's fundamental optical properties, but also depend upon its specific morphology. Importantly, the same chemical can exhibit vastly different signatures depending on the size of particles composing the deposit. We present a parameterized model to account for such morphological effects on surface-deposited chemical signatures. This model leverages computational tools developed within the planetary and atmospheric science communities, beginning with T-matrix and ray-tracing approaches for evaluating the scattering and extinction properties of individual particles based on their size and shape, and the complex refractive index of the material itself. These individual-particle properties then serve as input to the Ambartsumian invariant imbedding solution for the reflectance of a particulate surface composed of these particles. The inputs to the model include parameters associated with a functionalized form of the particle size distribution (PSD) as well as parameters associated with the particle packing density and surface roughness. The model is numerically inverted via Sandia's Dakota package, optimizing agreement between modeled and measured reflectance spectra, which we demonstrate on data acquired on five size-selected silica powders over the 4-16 μm wavelength range. Agreements between modeled and measured reflectance spectra are assessed, while the optimized PSDs resulting from the spectral fitting are then compared to PSD data acquired from independent particle size measurements.

  15. Periodic surface structures on titanium self-organized upon double femtosecond pulse exposures

    Science.gov (United States)

    Gemini, Laura; Hashida, Masaki; Miyasaka, Yasuhiro; Inoue, Shunsuke; Limpouch, Jiri; Mocek, Tomas; Sakabe, Shuji

    2015-05-01

    Laser induced periodic surface structures (LIPSS) self-organized on Ti surface after irradiations by femtosecond laser beam composed by double pulses with a fixed time delay of 160 fs. The fluence of the first pulse (FPP), responsible for surface plasma formation, was varied in the range 10-50 mJ cm-2 and always kept below the LIPSS formation threshold fluence (FLIPSS) on Ti for 50-single-shots exposure. The fluence of the delayed pulse (FLP), responsible for LIPSS self-organization, was varied in the range 60-150 mJ cm-2 and always kept above FLIPSS. Regardless the specific fluence FLP of the delayed pulse, the interspace of the grating structures increases with the increase of FPP, that is an increase of the surface plasma density. This tendency suggests that a variation of the surface plasma density, due to a variation of FPP, actually leads to a modification of the grating features. Moreover, we observed that the LIPSS periodicities after double pulse exposures are in quite good agreement with data on LIPSS periodicities after single 160 fs pulse irradiations on Ti surface and with the curve predicted by the parametric decay model. This experimental result suggests that the preformed plasma might be produced in the rising edge of the temporal profile of the laser pulse.

  16. Emergent organization in a model market

    Science.gov (United States)

    Yadav, Avinash Chand; Manchanda, Kaustubh; Ramaswamy, Ramakrishna

    2017-09-01

    We study the collective behaviour of interacting agents in a simple model of market economics that was originally introduced by Nørrelykke and Bak. A general theoretical framework for interacting traders on an arbitrary network is presented, with the interaction consisting of buying (namely consumption) and selling (namely production) of commodities. Extremal dynamics is introduced by having the agent with least profit in the market readjust prices, causing the market to self-organize. In addition to examining this model market on regular lattices in two-dimensions, we also study the cases of random complex networks both with and without community structures. Fluctuations in an activity signal exhibit properties that are characteristic of avalanches observed in models of self-organized criticality, and these can be described by power-law distributions when the system is in the critical state.

  17. Emergent organization in a model market

    CERN Document Server

    Yadav, Avinash Chand; Ramaswamy, Ramakrishna

    2016-01-01

    We study the collective behavior of interacting agents in a simple model of market economics originally introduced by N{\\o}rrelykke and Bak. A general theoretical framework for interacting traders on an arbitrary network is presented, with the interaction consisting of buying (namely, consumption) and selling (namely, production) of commodities. Extremal dynamics is introduced by having the agent with least profit in the market readjust prices, causing the market to self--organize. We study this model market on regular lattices in two--dimension as well as on random complex networks; in the critical state fluctuations in an activity signal exhibit properties that are characteristic of avalanches observed in models of self-organized criticality, and these can be described by power--law distributions.

  18. Minimal model for spoof acoustoelastic surface states

    DEFF Research Database (Denmark)

    Christensen, Johan; Liang, Z.; Willatzen, Morten

    2014-01-01

    Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne...... sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simu- lations confirm the feasibility of the model and we demonstrate illustrative examples...

  19. Modeling of Droplet Evaporation on Superhydrophobic Surfaces.

    Science.gov (United States)

    Fernandes, Heitor C M; Vainstein, Mendeli H; Brito, Carolina

    2015-07-14

    When a drop of water is placed on a rough surface, there are two possible extreme regimes of wetting: the one called Cassie-Baxter (CB) with air pockets trapped underneath the droplet and the one called the Wenzel (W) state characterized by the homogeneous wetting of the surface. A way to investigate the transition between these two states is by means of evaporation experiments, in which the droplet starts in a CB state and, as its volume decreases, penetrates the surface's grooves, reaching a W state. Here we present a theoretical model based on the global interfacial energies for CB and W states that allows us to predict the thermodynamic wetting state of the droplet for a given volume and surface texture. We first analyze the influence of the surface geometric parameters on the droplet's final wetting state with constant volume and show that it depends strongly on the surface texture. We then vary the volume of the droplet, keeping the geometric surface parameters fixed to mimic evaporation and show that the drop experiences a transition from the CB to the W state when its volume reduces, as observed in experiments. To investigate the dependency of the wetting state on the initial state of the droplet, we implement a cellular Potts model in three dimensions. Simulations show very good agreement with theory when the initial state is W, but it disagrees when the droplet is initialized in a CB state, in accordance with previous observations which show that the CB state is metastable in many cases. Both simulations and the theoretical model can be modified to study other types of surfaces.

  20. Self-organized model of cascade spreading

    Science.gov (United States)

    Gualdi, S.; Medo, M.; Zhang, Y.-C.

    2011-01-01

    We study simultaneous price drops of real stocks and show that for high drop thresholds they follow a power-law distribution. To reproduce these collective downturns, we propose a minimal self-organized model of cascade spreading based on a probabilistic response of the system elements to stress conditions. This model is solvable using the theory of branching processes and the mean-field approximation. For a wide range of parameters, the system is in a critical state and displays a power-law cascade-size distribution similar to the empirically observed one. We further generalize the model to reproduce volatility clustering and other observed properties of real stocks.

  1. Recursive self-organizing network models.

    Science.gov (United States)

    Hammer, Barbara; Micheli, Alessio; Sperduti, Alessandro; Strickert, Marc

    2004-01-01

    Self-organizing models constitute valuable tools for data visualization, clustering, and data mining. Here, we focus on extensions of basic vector-based models by recursive computation in such a way that sequential and tree-structured data can be processed directly. The aim of this article is to give a unified review of important models recently proposed in literature, to investigate fundamental mathematical properties of these models, and to compare the approaches by experiments. We first review several models proposed in literature from a unifying perspective, thereby making use of an underlying general framework which also includes supervised recurrent and recursive models as special cases. We shortly discuss how the models can be related to different neuron lattices. Then, we investigate theoretical properties of the models in detail: we explicitly formalize how structures are internally stored in different context models and which similarity measures are induced by the recursive mapping onto the structures. We assess the representational capabilities of the models, and we shortly discuss the issues of topology preservation and noise tolerance. The models are compared in an experiment with time series data. Finally, we add an experiment for one context model for tree-structured data to demonstrate the capability to process complex structures.

  2. Detection of organic residues on food processing equipment surfaces by spectral imaging method

    Science.gov (United States)

    Qin, Jianwei; Jun, Won; Kim, Moon S.; Chao, Kaunglin

    2010-04-01

    Organic residues on equipment surfaces in poultry processing plants can generate cross contamination and increase the risk of unsafe food for consumers. This research was aimed to investigate the potential of LED-induced fluorescence imaging technique for rapid inspection of organic residues on poultry processing equipment surfaces. High-power blue LEDs with a spectral output at 410 nm were used as the excitation source for a line-scanning hyperspectral imaging system. Common chicken residue samples including fat, blood, and feces from ceca, colon, duodenum, and small intestine were prepared on stainless steel sheets. Fluorescence emission images were acquired from 120 samples (20 for each type of residue) in the wavelength range of 500-700 nm. LED-induced fluorescence characteristics of the tested samples were determined. PCA (principal component analysis) was performed to analyze fluorescence spectral data. Two SIMCA (soft independent modeling of class analogy) models were developed to differentiate organic residues and stainless steel samples. Classification accuracies using 2-class ('stainless steel' and 'organic residue') and 4-class ('stainless steel', 'fat', 'blood', and 'feces') SIMCA models were 100% and 97.5%, respectively. An optimal single-band and a band-pair that are promising for rapid residue detection were identified by correlation analysis. The single-band approach using the selected wavelength of 666 nm could generate false negative errors for chicken blood inspection. Two-band ratio images using 503 and 666 nm (F503/F666) have great potential for detecting various chicken residues on stainless steel surfaces. This wavelength pair can be adopted for developing a LED-based hand-held fluorescence imaging device for inspecting poultry processing equipment surfaces.

  3. Influence of organic surface coatings on the sorption of anticonvulsants on mineral surfaces.

    Science.gov (United States)

    Qu, Shen; Cwiertny, David M

    2013-10-01

    Here, we explore the role that sorption to mineral surfaces plays in the fate of two commonly encountered effluent-derived pharmaceuticals, the anticonvulsants phenytoin and carbamazepine. Adsorption isotherms and pH-edge experiments are consistent with electrostatics governing anticonvulsant uptake on metal oxides typically found in soil and aquifer material (e.g., Si, Al, Fe, Mn, and Ti). Appreciable, albeit limited, adsorption was observed only for phenytoin, which is anionic above pH 8.3, on the iron oxides hematite and ferrihydrite. Adsorption increased substantially in the presence of cationic and anionic surfactants, species also commonly encountered in wastewater effluent. For carbamazepine, we propose the enhanced uptake results entirely from hydrophobic interactions with apolar tails of surfactant surface coatings. For phenytoin, adsorption also arises from the ability of surfactants to alter the net charge of the mineral surface and thereby further enhance favorable electrostatic interactions with its anionic form. Collectively, our results demonstrate that although pristine mineral surfaces are likely not major sinks for phenytoin and carbamazepine in the environment, their alteration with organic matter, particularly surfactants, can considerably increase their ability to retain these emerging pollutants in subsurface systems.

  4. Improved automation of dissolved organic carbon sampling for organic-rich surface waters.

    Science.gov (United States)

    Grayson, Richard P; Holden, Joseph

    2016-02-01

    In-situ UV-Vis spectrophotometers offer the potential for improved estimates of dissolved organic carbon (DOC) fluxes for organic-rich systems such as peatlands because they are able to sample and log DOC proxies automatically through time at low cost. In turn, this could enable improved total carbon budget estimates for peatlands. The ability of such instruments to accurately measure DOC depends on a number of factors, not least of which is how absorbance measurements relate to DOC and the environmental conditions. Here we test the ability of a S::can Spectro::lyser™ for measuring DOC in peatland streams with routinely high DOC concentrations. Through analysis of the spectral response data collected by the instrument we have been able to accurately measure DOC up to 66 mg L(-1), which is more than double the original upper calibration limit for this particular instrument. A linear regression modelling approach resulted in an accuracy >95%. The greatest accuracy was achieved when absorbance values for several different wavelengths were used at the same time in the model. However, an accuracy >90% was achieved using absorbance values for a single wavelength to predict DOC concentration. Our calculations indicated that, for organic-rich systems, in-situ measurement with a scanning spectrophotometer can improve fluvial DOC flux estimates by 6 to 8% compared with traditional sampling methods. Thus, our techniques pave the way for improved long-term carbon budget calculations from organic-rich systems such as peatlands.

  5. Modeling Land Surface Phenology Using Earthlight

    Science.gov (United States)

    Henebry, G. M.

    2005-12-01

    Microwave radiometers have long been used in earth observation, but the coarse spatial resolution of the data has discouraged its use in investigations of the vegetated land surface. The Advanced Microwave Scanning Radiometer (AMSR-E) on the Aqua satellite acquires multifrequency observations twice daily (1:30 and 13:30). From these brightness temperatures come two data products relevant to land surface phenology: soil moisture and vegetation water content. Although the nominal spatial resolution of these products is coarse (25 km), the fine temporal sampling allows characterization of the diel variation in surface moisture as contained in the uppermost soil layer and bound in the vegetation canopy. The ephermal dynamics of surficial soil moisture are difficult to validate due to the scale discrepancy between the 625 sq km coverage of a single pixel and the sparse network of weather stations. In contrast, canopy dynamics are more readily validated using finer spatial resolution data products and/or ecoregionalizations. For sites in the North American Great Plains and Northern Eurasia dominated by herbaceous vegetation, I will present land surface phenologies modeled using emitted earthlight and compare them with land surface phenologies modeled using reflected sunlight. I will also explore whether some key climate modes have a significant effect on the microwave-retrieved land surface phenologies.

  6. Surface Plasmon Enhanced Phosphorescent Organic Light Emitting Diodes

    Energy Technology Data Exchange (ETDEWEB)

    Guillermo Bazan; Alexander Mikhailovsky

    2008-08-01

    The objective of the proposed work was to develop the fundamental understanding and practical techniques for enhancement of Phosphorescent Organic Light Emitting Diodes (PhOLEDs) performance by utilizing radiative decay control technology. Briefly, the main technical goal is the acceleration of radiative recombination rate in organometallic triplet emitters by using the interaction with surface plasmon resonances in noble metal nanostructures. Increased photonic output will enable one to eliminate constraints imposed on PhOLED efficiency by triplet-triplet annihilation, triplet-polaron annihilation, and saturation of chromophores with long radiative decay times. Surface plasmon enhanced (SPE) PhOLEDs will operate more efficiently at high injection current densities and will be less prone to degradation mechanisms. Additionally, introduction of metal nanostructures into PhOLEDs may improve their performance due to the improvement of the charge transport through organic layers via multiple possible mechanisms ('electrical bridging' effects, doping-like phenomena, etc.). SPE PhOLED technology is particularly beneficial for solution-fabricated electrophosphorescent devices. Small transition moment of triplet emitters allows achieving a significant enhancement of the emission rate while keeping undesirable quenching processes introduced by the metal nanostructures at a reasonably low level. Plasmonic structures can be introduced easily into solution-fabricated PhOLEDs by blending and spin coating techniques and can be used for enhancement of performance in existing device architectures. This constitutes a significant benefit for a large scale fabrication of PhOLEDs, e.g. by roll-to-roll fabrication techniques. Besides multieexciton annihilation, the power efficacy of PhOLEDs is often limited by high operational bias voltages required for overcoming built-in potential barriers to injection and transport of electrical charges through a device. This problem is

  7. Persistent organic pollutants in China's surface water systems.

    Science.gov (United States)

    Han, Dongmei; Currell, Matthew J

    2017-02-15

    Following recent rapid industrialization, China is now one of the largest producers and consumers of organic chemicals in the world. This is compounded by variable regulatory oversight with respect to storage, use and waste management of these chemicals and their byproducts. This review synthesizes the data on the distribution of selected persistent organic pollutants (POPs) in waters in China. Surface water heavily polluted with POPs is distributed in the Yangtze River Estuary, Pearl River Delta, Minjiang River Estuary, Jiulongjiang Estuary, Daya Bay, Taihu Lake, and the waterways of Zhejiang Province, where concentrations of Polycyclic aromatic hydrocarbons (PAHs), organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) frequently exceed both international and Chinese guideline values. These areas are mainly distributed along the southeast coast of China, within or downstream of major manufacturing districts, intensive agricultural basins, and other industrial centers. A comparison of the levels of OCPs in the aquatic environment of China with other indicative regions worldwide shows comparable levels of pollution (overall range from below detection limit (BDL) to 5104.8ng/L and regional means from 2.9-929.6ng/L). PAHs and PCBs pollution appear to be particularly serious in China (PAHs overall ranging from BDL to 474,000ng/L with regional means from 15.1-72,400ng/L; PCBs from BDL to 3161ng/L with regional means ranging from 0.2-985.2ng/L). There is as yet limited evidence of serious perfluorooctane sulfonate (PFOS) and perfluorooctanoate (PFOA) pollution. We discuss major sources and processes responsible for high POP occurrence using a range of measures (including diagnostic ratios of different compounds), regulatory oversight and policy gaps in the control of POPs in China, and potential long-term health and ecological effects. We argue that water quality guidelines, pollution control measures and cleanup strategies for POPs in China should be

  8. Functional Risk Modeling for Lunar Surface Systems

    Science.gov (United States)

    Thomson, Fraser; Mathias, Donovan; Go, Susie; Nejad, Hamed

    2010-01-01

    We introduce an approach to risk modeling that we call functional modeling , which we have developed to estimate the capabilities of a lunar base. The functional model tracks the availability of functions provided by systems, in addition to the operational state of those systems constituent strings. By tracking functions, we are able to identify cases where identical functions are provided by elements (rovers, habitats, etc.) that are connected together on the lunar surface. We credit functional diversity in those cases, and in doing so compute more realistic estimates of operational mode availabilities. The functional modeling approach yields more realistic estimates of the availability of the various operational modes provided to astronauts by the ensemble of surface elements included in a lunar base architecture. By tracking functional availability the effects of diverse backup, which often exists when two or more independent elements are connected together, is properly accounted for.

  9. Modeling surface roughness scattering in metallic nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Moors, Kristof, E-mail: kristof@itf.fys.kuleuven.be [KU Leuven, Institute for Theoretical Physics, Celestijnenlaan 200D, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Sorée, Bart [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); KU Leuven, Electrical Engineering (ESAT) Department, Kasteelpark Arenberg 10, B-3001 Leuven (Belgium); Magnus, Wim [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

    2015-09-28

    Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface roughness distribution functions on a finite domain with analytical expressions for the average surface roughness matrix elements. This approach is valid for any roughness size and extends beyond the commonly used Prange-Nee approximation. The resistivity scaling is obtained from the self-consistent relaxation time solution of the Boltzmann transport equation and is compared to Prange-Nee's approach and other known methods. The results show that a substantial drop in resistivity can be obtained for certain diameters by achieving a large momentum gap between Fermi level states with positive and negative momentum in the transport direction.

  10. Quantitative Modeling of Earth Surface Processes

    Science.gov (United States)

    Pelletier, Jon D.

    This textbook describes some of the most effective and straightforward quantitative techniques for modeling Earth surface processes. By emphasizing a core set of equations and solution techniques, the book presents state-of-the-art models currently employed in Earth surface process research, as well as a set of simple but practical research tools. Detailed case studies demonstrate application of the methods to a wide variety of processes including hillslope, fluvial, aeolian, glacial, tectonic, and climatic systems. Exercises at the end of each chapter begin with simple calculations and then progress to more sophisticated problems that require computer programming. All the necessary computer codes are available online at www.cambridge.org/9780521855976. Assuming some knowledge of calculus and basic programming experience, this quantitative textbook is designed for advanced geomorphology courses and as a reference book for professional researchers in Earth and planetary science looking for a quantitative approach to Earth surface processes. More details...

  11. Constraining Numerical Geodynamo Modeling with Surface Observations

    Science.gov (United States)

    Kuang, Weijia; Tangborn, Andrew

    2006-01-01

    Numerical dynamo solutions have traditionally been generated entirely by a set of self-consistent differential equations that govern the spatial-temporal variation of the magnetic field, velocity field and other fields related to dynamo processes. In particular, those solutions are obtained with parameters very different from those appropriate for the Earth s core. Geophysical application of the numerical results therefore depends on correct understanding of the differences (errors) between the model outputs and the true states (truth) in the outer core. Part of the truth can be observed at the surface in the form of poloidal magnetic field. To understand these differences, or errors, we generate new initial model state (analysis) by assimilating sequentially the model outputs with the surface geomagnetic observations using an optimal interpolation scheme. The time evolution of the core state is then controlled by our MoSST core dynamics model. The final outputs (forecasts) are then compared with the surface observations as a means to test the success of the assimilation. We use the surface geomagnetic data back to year 1900 for our studies, with 5-year forecast and 20-year analysis periods. We intend to use the result; to understand time variation of the errors with the assimilation sequences, and the impact of the assimilation on other unobservable quantities, such as the toroidal field and the fluid velocity in the core.

  12. Reflector Surface Modelling : A European Collaboration

    NARCIS (Netherlands)

    Albani, M; Balling, P.; Ettorre, M.; Gerini, G.; Maci, S.; Pontoppidan, K.; Sipus, Z.; Sjöberg, D.; Vecchi, G.; Vipiana, F.

    2007-01-01

    The topic of this paper is the work carried out in Work Package 2.3-2 of the EU network ACE. This work package is concerned with the modelling of the surfaces of modern reflector antennas. In particular the problems associated with homogenisation of periodic structures are described together with an

  13. Reactivity of Zerovalent Metals in Aquatic Media: Effects of Organic Surface Coatings

    Energy Technology Data Exchange (ETDEWEB)

    Tratnyek, Paul G.; Salter-Blanc, Alexandra; Nurmi, James; Amonette, James E.; Liu, Juan; Wang, Chong M.; Dohnalkova, Alice; Baer, Donald R.

    2011-09-02

    Granular, reactive zerovalent metals (ZVMs)—especially iron (ZVI)—form the basis for model systems that have been used in fundamental and applied studies of a wide variety of environmental processes. This has resulted in notable advances in many areas, including the kinetics and mechanisms of contaminant reduction reactions, theory of filtration and transport of colloids in porous media, and modeling of complex reactive-transport scenarios. Recent emphasis on nano-sized ZVI has created a new opportunity: to advance the understanding of how coatings of organic polyelectrolytes—like natural organic matter (NOM)—influence the reactivity of environmental surfaces. Depending on many factors, organic coatings can be activating or passivating with respect to redox reactions at particle-solution interfaces. In this study, we show the effects of organic coatings on nZVI vary with a number of factors including: (i) time (i.e., “aging” is evident not only in the structure and composition of the nZVI but also in the interactions between nZVI and NOM) and (ii) the type of organic matter (i.e., suspensions of nZVI are stabilized by NOM and the model polyelectrolyte carboxymethylcellulose (CMC), but NOM stimulates redox reactions involving nZVI while CMC inhibits them).

  14. Surface stress and large-scale self-organization at organic-metal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Pollinger, Florian

    2009-01-22

    The role of elastic interactions, particularly for the self-organized formation of periodically faceted interfaces, was investigated in this thesis for archetype organic-metal interfaces. The cantilever bending technique was applied to study the change of surface stress upon formation of the interface between 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) and Ag(111). The main focus of this work was on the investigation of the formation of the long-range ordered, self-organized faceted PTCDA/Ag(10 8 7) interface. Reciprocal space maps of this interface were recorded both by spot profile analysis low energy electron diffraction (SPA-LEED) and low energy electron microscopy (LEEM) in selected area LEED mode. Complementary to the reciprocal data, also microscopic real-space LEEM data were used to characterize the morphology of this interface. Six different facet faces ((111), (532), (743), (954), (13 9 5), and (542)) were observed for the preparation path of molecular adsorption on the substrate kept at 550 K. Facet-sensitive dark-field LEEM localized these facets to grow in homogeneous areas of microscopic extensions. The temperature-dependence of the interface formation was studied in a range between 418 K and 612 K in order to learn more about the kinetics of the process. Additional steeper facets of 27 inclination with respect to the (111) surface were observed in the low temperature regime. Furthermore, using facet-sensitive dark-field LEEM, spatial and size distributions of specific facets were studied for the different temperatures. Moreover, the facet dimensions were statistically analyzed. The total island size of the facets follows an exponential distribution, indicating a random growth mode in absence of any mutual facet interactions. While the length distribution of the facets also follows an exponential distribution, the width distribution is peaked, reflecting the high degree of lateral order. This anisotropy is temperature-dependent and occurs

  15. Surface reconstruction of abdominal organs using laparoscopic structured light for augmented reality

    Science.gov (United States)

    Ackerman, Jeremy D.; Keller, Kurtis; Fuchs, Henry

    2002-03-01

    Creation of accurate surface models of abdominal organs is essential for many developing technologies in medicine and surgery. One application we are working towards is augmented reality (AR) visualization for laparoscopic surgery. Our current system meets some, but not all, of the requirements. We use two custom built laparoscopes, a custom built miniature projector, a standard camera, and a standard video capture and processing card to implement a laparoscopic structured light range acquisition system. We will briefly show the custom hardware but will emphasize the structured light depth extraction techniques used for the unique properties of surfaces inside the body, particularly dealing with specular reflections. In early experiments, we studied the effectiveness of our algorithm in highly specular environments by creating range images acquired from fresh animal organs. These experiments used a large projector, open abdomens, and offline image processing. We report the results of experiments using our miniature projector, and on line processing.

  16. Design of vector quantizer for image compression using self-organizing feature map and surface fitting.

    Science.gov (United States)

    Laha, Arijit; Pal, Nikhil R; Chanda, Bhabatosh

    2004-10-01

    We propose a new scheme of designing a vector quantizer for image compression. First, a set of codevectors is generated using the self-organizing feature map algorithm. Then, the set of blocks associated with each code vector is modeled by a cubic surface for better perceptual fidelity of the reconstructed images. Mean-removed vectors from a set of training images is used for the construction of a generic codebook. Further, Huffman coding of the indices generated by the encoder and the difference-coded mean values of the blocks are used to achieve better compression ratio. We proposed two indices for quantitative assessment of the psychovisual quality (blocking effect) of the reconstructed image. Our experiments on several training and test images demonstrate that the proposed scheme can produce reconstructed images of good quality while achieving compression at low bit rates. Index Terms-Cubic surface fitting, generic codebook, image compression, self-organizing feature map, vector quantization.

  17. Global modelling of Cryptosporidium in surface water

    Science.gov (United States)

    Vermeulen, Lucie; Hofstra, Nynke

    2016-04-01

    Introduction Waterborne pathogens that cause diarrhoea, such as Cryptosporidium, pose a health risk all over the world. In many regions quantitative information on pathogens in surface water is unavailable. Our main objective is to model Cryptosporidium concentrations in surface waters worldwide. We present the GloWPa-Crypto model and use the model in a scenario analysis. A first exploration of global Cryptosporidium emissions to surface waters has been published by Hofstra et al. (2013). Further work has focused on modelling emissions of Cryptosporidium and Rotavirus to surface waters from human sources (Vermeulen et al 2015, Kiulia et al 2015). A global waterborne pathogen model can provide valuable insights by (1) providing quantitative information on pathogen levels in data-sparse regions, (2) identifying pathogen hotspots, (3) enabling future projections under global change scenarios and (4) supporting decision making. Material and Methods GloWPa-Crypto runs on a monthly time step and represents conditions for approximately the year 2010. The spatial resolution is a 0.5 x 0.5 degree latitude x longitude grid for the world. We use livestock maps (http://livestock.geo-wiki.org/) combined with literature estimates to calculate spatially explicit livestock Cryptosporidium emissions. For human Cryptosporidium emissions, we use UN population estimates, the WHO/UNICEF JMP sanitation country data and literature estimates of wastewater treatment. We combine our emissions model with a river routing model and data from the VIC hydrological model (http://vic.readthedocs.org/en/master/) to calculate concentrations in surface water. Cryptosporidium survival during transport depends on UV radiation and water temperature. We explore pathogen emissions and concentrations in 2050 with the new Shared Socio-economic Pathways (SSPs) 1 and 3. These scenarios describe plausible future trends in demographics, economic development and the degree of global integration. Results and

  18. Density and stability of soil organic carbon beneath impervious surfaces in urban areas.

    Science.gov (United States)

    Wei, Zongqiang; Wu, Shaohua; Yan, Xiao; Zhou, Shenglu

    2014-01-01

    Installation of impervious surfaces in urban areas has attracted increasing attention due to its potential hazard to urban ecosystems. Urban soils are suggested to have robust carbon (C) sequestration capacity; however, the C stocks and dynamics in the soils covered by impervious surfaces that dominate urban areas are still not well characterized. We compared soil organic C (SOC) densities and their stabilities under impervious surface, determined by a 28-d incubation experiment, with those in open areas in Yixing City, China. The SOC density (0-20 cm) under impervious surfaces was, on average, 68% lower than that in open areas. Furthermore, there was a significantly (Psoils, whereas the correlation was not apparent for the impervious-covered soils, suggesting that the artificial soil sealing in urban areas decoupled the cycle of C and N. Cumulative CO2-C evolved during the 28-d incubation was lower from the impervious-covered soils than from the open soils, and agreed well with a first-order decay model (Ct = C1+C0(1-e-kt)). The model results indicated that the SOC underlying capped surfaces had weaker decomposability and lower turnover rate. Our results confirm the unique character of urban SOC, especially that beneath impervious surface, and suggest that scientific and management views on regional SOC assessment may need to consider the role of urban carbon stocks.

  19. Modeling plasmonic efficiency enhancement in organic photovoltaics.

    Science.gov (United States)

    Taff, Y; Apter, B; Katz, E A; Efron, U

    2015-09-10

    Efficiency enhancement of bulk heterojunction (BHJ) organic solar cells by means of the plasmonic effect is investigated by using finite-difference time-domain (FDTD) optical simulations combined with analytical modeling of exciton dissociation and charge transport efficiencies. The proposed method provides an improved analysis of the cell performance compared to previous FDTD studies. The results of the simulations predict an 11.8% increase in the cell's short circuit current with the use of Ag nano-hexagons.

  20. Characterization of dissolved organic matter for prediction of trihalomethane formation potential in surface and sub-surface waters.

    Science.gov (United States)

    Awad, John; van Leeuwen, John; Chow, Christopher; Drikas, Mary; Smernik, Ronald J; Chittleborough, David J; Bestland, Erick

    2016-05-05

    Dissolved organic matter (DOM) in surface waters used for drinking purposes can vary markedly in character dependent on their sources within catchments. The character of DOM further influences the formation of disinfection by products when precursor DOM present in drinking water reacts with chlorine during disinfection. Here we report the development of models that describe the formation potential of trihalomethanes (THMFP) dependent on the character of DOM in waters from discrete catchments with specific land-use and soil textures. DOM was characterized based on UV absorbance at 254 nm, apparent molecular weight and relative abundances of protein-like and humic-like compounds. DOM character and Br concentration (up to 0.5 mg/L) were used as variables in models (R(2)>0.93) of THMFP, which ranged from 19 to 649 μg/L. Chloroform concentration (12-594 μg/L) and relative abundance (27-99%) were first modeled (R(2)>0.85) and from these, the abundances of bromodichloromethane and chlorodibromomethane estimated using power and exponential functions, respectively (R(2)>0.98). From these, the abundance of bromoform is calculated. The proposed model may be used in risk assessment of catchment factors on formation of trihalomethanes in drinking water, in context of treatment efficiency for removal of organic matter.

  1. Vision models for 3D surfaces

    Science.gov (United States)

    Mitra, Sunanda

    1992-11-01

    Different approaches to computational stereo to represent human stereo vision have been developed over the past two decades. The Marr-Poggio theory of human stereo vision is probably the most widely accepted model of the human stereo vision. However, recently developed motion stereo models which use a sequence of images taken by either a moving camera or a moving object provide an alternative method of achieving multi-resolution matching without the use of Laplacian of Gaussian operators. While using image sequences, the baseline between two camera positions for a image pair is changed for the subsequent image pair so as to achieve different resolution for each image pair. Having different baselines also avoids the inherent occlusion problem in stereo vision models. The advantage of using multi-resolution images acquired by camera positioned at different baselines over those acquired by LOG operators is that one does not have to encounter spurious edges often created by zero-crossings in the LOG operated images. Therefore in designing a computer vision system, a motion stereo model is more appropriate than a stereo vision model. However, in some applications where only a stereo pair of images are available, recovery of 3D surfaces of natural scenes are possible in a computationally efficient manner by using cepstrum matching and regularization techniques. Section 2 of this paper describes a motion stereo model using multi-scale cepstrum matching for the detection of disparity between image pairs in a sequence of images and subsequent recovery of 3D surfaces from depth-map obtained by a non convergent triangulation technique. Section 3 presents a 3D surface recovery technique from a stereo pair using cepstrum matching for disparity detection and cubic B-splines for surface smoothing. Section 4 contains the results of 3D surface recovery using both of the techniques mentioned above. Section 5 discusses the merit of 2D cepstrum matching and cubic B

  2. Metal-Organic Coordination Network Thin Film by Surface-Induced Assembly.

    Science.gov (United States)

    Laokroekkiat, Salinthip; Hara, Mitsuo; Nagano, Shusaku; Nagao, Yuki

    2016-07-01

    The growth of metal-organic coordination network thin films on surfaces has been pursued extensively and intensively to manipulate the molecular arrangement. For this study, the oriented multilayer thin films based on porphyrinic nanoarchitecture were synthesized toward metal-organic coordination networks using surface-induced assembly (SIA). Nanoscale molecular thin films were prepared at room temperature using cobalt(II) ion and porphyrin building blocks as precursors. Stepwise growth with a highly uniform layer was characterized using UV-vis, AFM, IR, and XPS studies. The grazing incidence small-angle X-ray scattering and X-ray reflectivity results remarkably suggested a periodic structure in in-plane direction with constant and high mass density (ca. 1.5 g/cm(3)) throughout the multilayer formation. We propose that orientation of the porphyrin macrocycle plane with a hexagonal packed model by single anchoring mode was tilted approximately 60° with respect to the surface substrate. It is noteworthy that the well-organized structure of porphyrin-based macrocyclic framework on the amine-terminated surface substrate can be achieved efficiently using a simple SIA approach under mild synthetic conditions. The synthesized thin film provides a different structure from that obtained using bulk synthesis. This result suggests that the SIA technique can control not only the film thickness but also the structural arrangement on the surface. This report of our research provides insight into the ordered porphyrin-based metal-organic coordination network thin films, which opens up opportunities for exploration of unique thin film materials for diverse applications.

  3. Self-organized model of cascade spreading

    CERN Document Server

    Gualdi, Stanislao; Zhang, Yi-Cheng

    2010-01-01

    We study simultaneous price drops of real stocks and show that for high drop thresholds they follow a power-law distribution. To reproduce these collective downturns, we propose a self-organized model of cascade spreading based on a probabilistic response of the system's elements to stress conditions. This model is solvable using the theory of branching processes and the mean-field approximation and displays a power-law cascade-size distribution-similar to the empirically observed one-over a wide range of parameters.

  4. Work Functions for Models of Scandate Surfaces

    Science.gov (United States)

    Mueller, Wolfgang

    1997-01-01

    The electronic structure, surface dipole properties, and work functions of scandate surfaces have been investigated using the fully relativistic scattered-wave cluster approach. Three different types of model surfaces are considered: (1) a monolayer of Ba-Sc-O on W(100), (2) Ba or BaO adsorbed on Sc2O3 + W, and (3) BaO on SC2O3 + WO3. Changes in the work function due to Ba or BaO adsorption on the different surfaces are calculated by employing the depolarization model of interacting surface dipoles. The largest work function change and the lowest work function of 1.54 eV are obtained for Ba adsorbed on the Sc-O monolayer on W(100). The adsorption of Ba on Sc2O3 + W does not lead to a low work function, but the adsorption of BaO results in a work function of about 1.6-1.9 eV. BaO adsorbed on Sc2O3 + WO3, or scandium tungstates, may also lead to low work functions.

  5. Chirality on Surfaces: Modeling and Behaviour.

    Energy Technology Data Exchange (ETDEWEB)

    Paci, Irina; Szleifer, Igal; Ratner, Mark A.

    2007-09-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Chirality has been a fascinating topic in chemistry, ever since its first observation by Biot in 1815. Its molecular basis was first understood by Pasteur in 1848. Enantiomers, identical in every way but mirror-images of each other, have similar physical properties, behave identically in chemical reactions with achiral molecules, but have very different interactions with chiral molecules. In recent decades, chirality has become an important direction in pharmaceutical research, as many drugs have stereoselective activity. This review focuses on a new aspect of chiral resolution on solid surfaces, and relationships between molecular structure, thermodynamic effects, and the result of chiral surface self-organization.

  6. Experimentation and modeling of organic photocontamination on lithographic optics

    Science.gov (United States)

    Kunz, Roderick R.; Liberman, Vladimir; Downs, Deanna K.

    2000-07-01

    Photodeposition of organic films on transparent substrates irradiated in the presence of trace levels of hydrocarbons has been experimentally investigated and a model is presented that describes the film growth behavior. The efficacy of a given organic precursor at forming a deposit is proportional to the product of its surface coverage and by its photon absorption cross section. These measurement are important in predicting the transmission characteristics of lithographic optics operating at 157-, 193-, and 248-nm wavelength. For example, a lens element irradiated continuously for one year in the presence of 1 part per billion of t-butyl benzene would exhibit a transmission of approximately 87 percent at 193 nm. The effects of oxygen- containing ambients are also documented, and methods for elimination and/or prevention of organic contamination are suggested.

  7. Hydrogen scattering from a cesiated surface model

    Science.gov (United States)

    Rutigliano, Maria; Palma, Amedeo; Sanna, Nico

    2017-10-01

    A cesiated surface model was considered to study the dynamics of hydrogen atom scattering using a semiclassical collisional method. Using dipole correction method, the work function of the considered surface, is calculated to be 1.81 eV (± 0.02) eV. The Potential Energy Surface for the interaction of H atoms with the surface was determined via first principle electronic structure calculations including the interaction with both Cs and Mo atoms of the surface. We found the scattered H atoms to have a negative partial charge of nearly 0.4 with the backscattered flux arising mainly from H atoms impinging directly (or very close) to Cs atoms on the surface. On the contrary, H atoms impinging in the voids between the Cs atoms propagate through the first Cs layer and remain adsorbed. The propagation occurs mainly in the vertical direction. The scattering probability after a very quick increase remains almost constant around an average value of 0.35.

  8. Reactive processing of formaldehyde and acetaldehyde in aqueous aerosol mimics: surface tension depression and secondary organic products

    Directory of Open Access Journals (Sweden)

    Z. Li

    2011-07-01

    Full Text Available The reactive uptake of carbonyl-containing volatile organic compounds (cVOCs by aqueous atmospheric aerosols is a likely source of particulate organic material. The aqueous-phase secondary organic products of some cVOCs are surface-active. Therefore, cVOC uptake can lead to organic film formation at the gas-aerosol interface and changes in aerosol surface tension. We examined the chemical reactions of two abundant cVOCs, formaldehyde and acetaldehyde, in water and aqueous ammonium sulfate (AS solutions mimicking tropospheric aerosols. Secondary organic products were identified using Aerosol Chemical Ionization Mass Spectrometry (Aerosol-CIMS, and changes in surface tension were monitored using pendant drop tensiometry. Hemiacetal oligomers and aldol condensation products were identified using Aerosol-CIMS. A hemiacetal sulfate ester was tentatively identified in the formaldehyde-AS system. Acetaldehyde depresses surface tension to 65(±2 dyn cm−1 in pure water and 62(±1 dyn cm−1 in AS solutions. Surface tension depression by formaldehyde in pure water is negligible; in AS solutions, a 9 % reduction in surface tension is observed. Mixtures of these species were also studied in combination with methylglyoxal in order to evaluate the influence of cross-reactions on surface tension depression and product formation in these systems. We find that surface tension depression in the solutions containing mixed cVOCs exceeds that predicted by an additive model based on the single-species isotherms.

  9. Grain Surface Models and Data for Astrochemistry

    Science.gov (United States)

    Cuppen, H. M.; Walsh, C.; Lamberts, T.; Semenov, D.; Garrod, R. T.; Penteado, E. M.; Ioppolo, S.

    2017-01-01

    The cross-disciplinary field of astrochemistry exists to understand the formation, destruction, and survival of molecules in astrophysical environments. Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. A broad consensus has been reached in the astrochemistry community on how to suitably treat gas-phase processes in models, and also on how to present the necessary reaction data in databases; however, no such consensus has yet been reached for grain-surface processes. A team of {˜}25 experts covering observational, laboratory and theoretical (astro)chemistry met in summer of 2014 at the Lorentz Center in Leiden with the aim to provide solutions for this problem and to review the current state-of-the-art of grain surface models, both in terms of technical implementation into models as well as the most up-to-date information available from experiments and chemical computations. This review builds on the results of this workshop and gives an outlook for future directions.

  10. Growth and characterization of organic layers deposited on porous-patterned Si surface

    Directory of Open Access Journals (Sweden)

    Gorbach Tamara Ya.

    2017-01-01

    Full Text Available The organic layers with the thickness from a few nanometers up to few micrometers have been deposited from the chemical solution at room temperature on porous patterned Si surfaces using two medical solutions: thiamine diphosphide (pH=1÷2 and metamizole sodium (pH=6÷7. Based on evolution of morphology, structural and compositional features obtained by scanning electron microscopy, X-ray analysis, reflectance high energy electron diffraction the grown mechanisms in thin organic layers are discussed in the terms of terrace-step-kink model whereas self-organized assemblies evaluated more thick layers. Transport mechanism features and possible photovoltaic properties are discussed on the base of differential current-voltage characteristics.

  11. Growth and characterization of organic layers deposited on porous-patterned Si surface

    Science.gov (United States)

    Gorbach, Tamara Ya.; Smertenko, Petro S.; Olkhovik, G. P.; Wisz, Grzegorz

    2016-12-01

    The organic layers with the thickness from a few nanometers up to few micrometers have been deposited from the chemical solution at room temperature on porous patterned Si surfaces using two medical solutions: thiamine diphosphide (pH=1÷2) and metamizole sodium (pH=6÷7). Based on evolution of morphology, structural and compositional features obtained by scanning electron microscopy, X-ray analysis, reflectance high energy electron diffraction the grown mechanisms in thin organic layers are discussed in the terms of terrace-step-kink model whereas self-organized assemblies evaluated more thick layers. Transport mechanism features and possible photovoltaic properties are discussed on the base of differential current-voltage characteristics.

  12. Surface Barrier Models of ZnO

    Institute of Scientific and Technical Information of China (English)

    MA Yong; WANG Wan-lu; LIAO Ke-jun; KONG Chun-yang

    2004-01-01

    For a low surface barrier, the energy band, barrier height and width of the space charge region at the surface of relatively large grains of ZnO are presented analytically on condition that the electron distribution obeys the Boltzmann statistics. It is shown that the temperature in the space charge distribution factor has an important effect on the energy band, barrier height and width of the space charge region. The depletion approximation is a model in which the temperature in the space charge distribution factor is zero. Our results are better than the depletion approximation.

  13. Precise manipulation of cell behaviors on surfaces for construction of tissue/organs.

    Science.gov (United States)

    Zheng, Wenfu; Jiang, Xingyu

    2014-12-01

    The use of micro/nanotechnology has become an indispensable strategy to manipulating cell microenvironments. By employing key elements of soft lithographical technologies including self-assembled monolayers (SAMs), microcontact printing (μCP), and microfluidic pattering (μFP) and a number of switchable surfaces such as electrochemical active, photosensitive, and thermosensitive surfaces, scientists can control the adhesion, proliferation, migration and differentiation of cells. By combining essential in vivo conditions, various physical or pathological processes such as cell-cell interaction in wound healing and tumor metastasis could be studied on well-defined surfaces and interfaces. By integrating key elements in live tissues, in vitro models mimicking basic structure and function of vital organs such as lung, heart, blood vessel, liver, kidney, and brain have been developed and greatly increased our knowledge of these important life processes. In this review, we will focus on the recent development of these interfacial methods and their application in fundamental biology research.

  14. Model evaluation of marine primary organic aerosol emission schemes

    Directory of Open Access Journals (Sweden)

    B. Gantt

    2012-09-01

    Full Text Available In this study, several marine primary organic aerosol (POA emission schemes have been evaluated using the GEOS-Chem chemical transport model in order to provide guidance for their implementation in air quality and climate models. These emission schemes, based on varying dependencies of chlorophyll a concentration ([chl a] and 10 m wind speed (U10, have large differences in their magnitude, spatial distribution, and seasonality. Model comparison with weekly and monthly mean values of the organic aerosol mass concentration at two coastal sites shows that the source function exclusively related to [chl a] does a better job replicating surface observations. Sensitivity simulations in which the negative U10 and positive [chl a] dependence of the organic mass fraction of sea spray aerosol are enhanced show improved prediction of the seasonality of the marine POA concentrations. A top-down estimate of submicron marine POA emissions based on the parameterization that compares best to the observed weekly and monthly mean values of marine organic aerosol surface concentrations has a global average emission rate of 6.3 Tg yr−1. Evaluation of existing marine POA source functions against a case study during which marine POA contributed the major fraction of submicron aerosol mass shows that none of the existing parameterizations are able to reproduce the hourly-averaged observations. Our calculations suggest that in order to capture episodic events and short-term variability in submicron marine POA concentration over the ocean, new source functions need to be developed that are grounded in the physical processes unique to the organic fraction of sea spray aerosol.

  15. Model evaluation of marine primary organic aerosol emission schemes

    Science.gov (United States)

    Gantt, B.; Johnson, M. S.; Meskhidze, N.; Sciare, J.; Ovadnevaite, J.; Ceburnis, D.; O'Dowd, C. D.

    2012-09-01

    In this study, several marine primary organic aerosol (POA) emission schemes have been evaluated using the GEOS-Chem chemical transport model in order to provide guidance for their implementation in air quality and climate models. These emission schemes, based on varying dependencies of chlorophyll a concentration ([chl a]) and 10 m wind speed (U10), have large differences in their magnitude, spatial distribution, and seasonality. Model comparison with weekly and monthly mean values of the organic aerosol mass concentration at two coastal sites shows that the source function exclusively related to [chl a] does a better job replicating surface observations. Sensitivity simulations in which the negative U10 and positive [chl a] dependence of the organic mass fraction of sea spray aerosol are enhanced show improved prediction of the seasonality of the marine POA concentrations. A top-down estimate of submicron marine POA emissions based on the parameterization that compares best to the observed weekly and monthly mean values of marine organic aerosol surface concentrations has a global average emission rate of 6.3 Tg yr-1. Evaluation of existing marine POA source functions against a case study during which marine POA contributed the major fraction of submicron aerosol mass shows that none of the existing parameterizations are able to reproduce the hourly-averaged observations. Our calculations suggest that in order to capture episodic events and short-term variability in submicron marine POA concentration over the ocean, new source functions need to be developed that are grounded in the physical processes unique to the organic fraction of sea spray aerosol.

  16. Integration of Heterogenous Digital Surface Models

    Science.gov (United States)

    Boesch, R.; Ginzler, C.

    2011-08-01

    The application of extended digital surface models often reveals, that despite an acceptable global accuracy for a given dataset, the local accuracy of the model can vary in a wide range. For high resolution applications which cover the spatial extent of a whole country, this can be a major drawback. Within the Swiss National Forest Inventory (NFI), two digital surface models are available, one derived from LiDAR point data and the other from aerial images. Automatic photogrammetric image matching with ADS80 aerial infrared images with 25cm and 50cm resolution is used to generate a surface model (ADS-DSM) with 1m resolution covering whole switzerland (approx. 41000 km2). The spatially corresponding LiDAR dataset has a global point density of 0.5 points per m2 and is mainly used in applications as interpolated grid with 2m resolution (LiDAR-DSM). Although both surface models seem to offer a comparable accuracy from a global view, local analysis shows significant differences. Both datasets have been acquired over several years. Concerning LiDAR-DSM, different flight patterns and inconsistent quality control result in a significantly varying point density. The image acquisition of the ADS-DSM is also stretched over several years and the model generation is hampered by clouds, varying illumination and shadow effects. Nevertheless many classification and feature extraction applications requiring high resolution data depend on the local accuracy of the used surface model, therefore precise knowledge of the local data quality is essential. The commercial photogrammetric software NGATE (part of SOCET SET) generates the image based surface model (ADS-DSM) and delivers also a map with figures of merit (FOM) of the matching process for each calculated height pixel. The FOM-map contains matching codes like high slope, excessive shift or low correlation. For the generation of the LiDAR-DSM only first- and last-pulse data was available. Therefore only the point distribution can

  17. A theoretical model of metal surface reactions

    Energy Technology Data Exchange (ETDEWEB)

    Shustorovich, E. (Eastman Kodak Co., Rochester, NY); Baetzold, R.C.; Muetterties, E.L.

    1983-03-31

    Metal surface reactions are modeled with a novel theoretical construct in which periodic trends can be scrutinized. The theoretical model is succinctly presented and a conspectus of periodic trends, based on the model, is explored. Periodic trends are discussed in the contexts of chemisorption bond energies, electron transfer between metal surface and adsorbate, stereochemical features of chemisorption states for closed-shell diatomic and linear X-CN or X-NC molecules, and hydrocarbon reactions. Hydrocarbon C-H bond-breaking processes are analyzed in terms of d-level occupancy, electron transfer, and stereochemistry of intermediates. Conceptually and computationally, the metal surface is characterized as a good electron donor: antibonding molecular orbitals of the adsorbate species appear to be significant contributors to the chemisorption bond and also play a decisive role in bond-breaking processes. No aspect of the model projections is inconsistent with the experimental data although the electronic characterization of some chemisorption states are counter to commonly held perceptions.

  18. Uncertainty in surface water flood risk modelling

    Science.gov (United States)

    Butler, J. B.; Martin, D. N.; Roberts, E.; Domuah, R.

    2009-04-01

    Two thirds of the flooding that occurred in the UK during summer 2007 was as a result of surface water (otherwise known as ‘pluvial') rather than river or coastal flooding. In response, the Environment Agency and Interim Pitt Reviews have highlighted the need for surface water risk mapping and warning tools to identify, and prepare for, flooding induced by heavy rainfall events. This need is compounded by the likely increase in rainfall intensities due to climate change. The Association of British Insurers has called for the Environment Agency to commission nationwide flood risk maps showing the relative risk of flooding from all sources. At the wider European scale, the recently-published EC Directive on the assessment and management of flood risks will require Member States to evaluate, map and model flood risk from a variety of sources. As such, there is now a clear and immediate requirement for the development of techniques for assessing and managing surface water flood risk across large areas. This paper describes an approach for integrating rainfall, drainage network and high-resolution topographic data using Flowroute™, a high-resolution flood mapping and modelling platform, to produce deterministic surface water flood risk maps. Information is provided from UK case studies to enable assessment and validation of modelled results using historical flood information and insurance claims data. Flowroute was co-developed with flood scientists at Cambridge University specifically to simulate river dynamics and floodplain inundation in complex, congested urban areas in a highly computationally efficient manner. It utilises high-resolution topographic information to route flows around individual buildings so as to enable the prediction of flood depths, extents, durations and velocities. As such, the model forms an ideal platform for the development of surface water flood risk modelling and mapping capabilities. The 2-dimensional component of Flowroute employs

  19. Improving land surface models with FLUXNET data

    Directory of Open Access Journals (Sweden)

    Y. -P. Wang

    2009-07-01

    Full Text Available There is a growing consensus that land surface models (LSMs that simulate terrestrial biosphere exchanges of matter and energy must be better constrained with data to quantify and address their uncertainties. FLUXNET, an international network of sites that measure the land surface exchanges of carbon, water and energy using the eddy covariance technique, is a prime source of data for model improvement. Here we outline a multi-stage process for "fusing" (i.e. linking LSMs with FLUXNET data to generate better models with quantifiable uncertainty. First, we describe FLUXNET data availability, and its random and systematic biases. We then introduce methods for assessing LSM model runs against FLUXNET observations in temporal and spatial domains. These assessments are a prelude to more formal model-data fusion (MDF. MDF links model to data, based on error weightings. In theory, MDF produces optimal analyses of the modelled system, but there are practical problems. We first discuss how to set model errors and initial conditions. In both cases incorrect assumptions will affect the outcome of the MDF. We then review the problem of equifinality, whereby multiple combinations of parameters can produce similar model output. Fusing multiple independent and orthogonal data provides a means to limit equifinality. We then show how parameter probability density functions (PDFs from MDF can be used to interpret model validity, and to propagate errors into model outputs. Posterior parameter distributions are a useful way to assess the success of MDF, combined with a determination of whether model residuals are Gaussian. If the MDF scheme provides evidence for temporal variation in parameters, then that is indicative of a critical missing dynamic process. A comparison of parameter PDFs generated with the same model from multiple FLUXNET sites can provide insights into the concept and validity of plant functional types (PFT – we would expect similar parameter

  20. Improving land surface models with FLUXNET data

    Directory of Open Access Journals (Sweden)

    M. Williams

    2009-03-01

    Full Text Available There is a growing consensus that land surface models (LSMs that simulate terrestrial biosphere exchanges of matter and energy must be better constrained with data to quantify and address their uncertainties. FLUXNET, an international network of sites that measure the land surface exchanges of carbon, water and energy using the eddy covariance technique, is a prime source of data for model improvement. Here we outline a multi-stage process for fusing LSMs with FLUXNET data to generate better models with quantifiable uncertainty. First, we describe FLUXNET data availability, and its random and systematic biases. We then introduce methods for assessing LSM model runs against FLUXNET observations in temporal and spatial domains. These assessments are a prelude to more formal model-data fusion (MDF. MDF links model to data, based on error weightings. In theory, MDF produces optimal analyses of the modelled system, but there are practical problems. We first discuss how to set model errors and initial conditions. In both cases incorrect assumptions will affect the outcome of the MDF. We then review the problem of equifinality, whereby multiple combinations of parameters can produce similar model output. Fusing multiple independent data provides a means to limit equifinality. We then show how parameter probability density functions (PDFs from MDF can be used to interpret model process validity, and to propagate errors into model outputs. Posterior parameter distributions are a useful way to assess the success of MDF, combined with a determination of whether model residuals are Gaussian. If the MDF scheme provides evidence for temporal variation in parameters, then that is indicative of a critical missing dynamic process. A comparison of parameter PDFs generated with the same model from multiple FLUXNET sites can provide insights into the concept and validity of plant functional types (PFT – we would expect similar parameter estimates among sites

  1. MODEL ORGANISMS USED IN MOLECULAR BIOLOGY OR MEDICAL RESEARCH

    OpenAIRE

    Pandey Govind

    2011-01-01

    A model organism is a non-human species that is studied to understand specific biological phenomena with the expectation that investigations made in the organism model will provide insight into the workings of other organisms. The model organisms are widely used to explore potential causes and treatments for human as well as animal diseases when experiments on animals or humans would be unfeasible or considered less ethical. Studying model organisms may be informative, but care must be taken ...

  2. Modeling heterogeneous chemical processes on aerosol surface

    Institute of Scientific and Technical Information of China (English)

    Junjun Deng; Tijian Wang; Li Liu; Fei Jiang

    2010-01-01

    To explore the possible impact of heterogeneous chemical processes on atmospheric trace components,a coupled box model including gas-phase chemical processes,aerosol thermodynamic equilibrium processes,and heterogeneous chemical processes on the surface of dust,black carbon(BC)and sea salt is set up to simulate the effects of heterogeneous chemistry on the aerosol surface,and analyze the primary factors affecting the heterogeneous processes.Results indicate that heterogeneous chemical processes on the aerosol surface in the atmosphere will affect the concentrations of trace gases such as H2O2,HO2,O3,NO2,NO3,HNO3 and SO2,and aerosols such as SO42-,NO3-and NH4+.Sensitivity tests suggest that the magnitude of the impact of heterogeneous processes strongly depends on aerosol concentration and the surface uptake coefficients used in the box model.However,the impact of temperature on heterogeneous chemical processes is considerably less.The"renoxification"of HNO3 will affect the components of the troposphere such as nitrogen oxide and ozone.

  3. Coupling between diffusion and orientation of pentacene molecules on an organic surface

    Science.gov (United States)

    Rotter, Paul; Lechner, Barbara A. J.; Morherr, Antonia; Chisnall, David M.; Ward, David J.; Jardine, Andrew P.; Ellis, John; Allison, William; Eckhardt, Bruno; Witte, Gregor

    2016-04-01

    The realization of efficient organic electronic devices requires the controlled preparation of molecular thin films and heterostructures. As top-down structuring methods such as lithography cannot be applied to van der Waals bound materials, surface diffusion becomes a structure-determining factor that requires microscopic understanding. Scanning probe techniques provide atomic resolution, but are limited to observations of slow movements, and therefore constrained to low temperatures. In contrast, the helium-3 spin-echo (HeSE) technique achieves spatial and time resolution on the nm and ps scale, respectively, thus enabling measurements at elevated temperatures. Here we use HeSE to unveil the intricate motion of pentacene admolecules diffusing on a chemisorbed monolayer of pentacene on Cu(110) that serves as a stable, well-ordered organic model surface. We find that pentacene moves along rails parallel and perpendicular to the surface molecules. The experimental data are explained by admolecule rotation that enables a switching between diffusion directions, which extends our molecular level understanding of diffusion in complex organic systems.

  4. Surface modification of nano-apatite by grafting organic polymer

    NARCIS (Netherlands)

    Liu, Qing; Wijn, de Joost R.; Groot, de Klaas; Blitterswijk, van Clemens A.

    1998-01-01

    Since surface properties of hydroxyapatite (HA) play an important role in its performance, surface modification of HA has gained much attention from researchers. Silane coupling agents have been the focus of the research. In this study, an effective surface modification method was developed using he

  5. Near surface soil vapor clusters for monitoring emissions of volatile organic compounds from soils.

    Science.gov (United States)

    Ergas, S J; Hinlein, E S; Reyes, P O; Ostendorf, D W; Tehrany, J P

    2000-01-01

    The overall objective of this research was to develop and test a method of determining emission rates of volatile organic compounds (VOCs) and other gases from soil surfaces. Soil vapor clusters (SVCs) were designed as a low dead volume, robust sampling system to obtain vertically resolved profiles of soil gas contaminant concentrations in the near surface zone. The concentration profiles, when combined with a mathematical model of porous media mass transport, were used to calculate the contaminant flux from the soil surface. Initial experiments were conducted using a mesoscale soil remediation system under a range of experimental conditions. Helium was used as a tracer and trichloroethene was used as a model VOC. Flux estimations using the SVCs were within 25% of independent surface flux estimates and were comparable to measurements made using a surface isolation flux chamber (SIFC). In addition, method detection limits for the SVC were an order of magnitude lower than detection limits with the SIFC. Field trials, conducted with the SVCs at a bioventing site, indicated that the SVC method could be easily used in the field to estimate fugitive VOC emission rates. Major advantages of the SVC method were its low detection limits, lack of required auxiliary equipment, and ability to obtain real-time estimates of fugitive VOC emission rates.

  6. Modeling of ESD events from polymeric surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Pfeifer, Kent Bryant

    2014-03-01

    Transient electrostatic discharge (ESD) events are studied to assemble a predictive model of discharge from polymer surfaces. An analog circuit simulation is produced and its response is compared to various literature sources to explore its capabilities and limitations. Results suggest that polymer ESD events can be predicted to within an order of magnitude. These results compare well to empirical findings from other sources having similar reproducibility.

  7. Shallow Water Propagation and Surface Reverberation Modeling

    Science.gov (United States)

    2012-09-30

    compare the results with experiment. This work will be used to help interpret field data of bistatic scattering from sea ice cover and calibrate...approximate analytical and numerical acoustic models used to compute bistatic scattering. The clouds of bubbles entrained at the sea surface by breaking...ABSTRACT SAR 18. NUMBER OF PAGES 7 19a. NAME OF RESPONSIBLE PERSON a. REPORT unclassified b. ABSTRACT unclassified c. THIS PAGE unclassified

  8. Pyrite surface interaction with selected organic aqueous species under anoxic conditions

    Directory of Open Access Journals (Sweden)

    Bebié Joakim

    2000-10-01

    Full Text Available The interaction between low-molecular weight organic compounds and pyrite under anoxic conditions has been studied using a combination of electrophoresis and batch sorption experiments. The results suggest that acetate, carbamide, ethylamine, formamide, purine, D-ribose, and adenine, as well as the amino acids alanine, cysteine and glycine, interact within the electrophoretic shearplane of the pyrite surface. The observed surface interaction between the negatively charged surface of pyrite and the organic aqueous species takes place regardless of the formal charge of the aqueous species of interest. This indicates that the interaction of organic molecules with pyrite surfaces under anoxic conditions is dictated by interactions with specific surface sites (thiol or iron surface sites rather than electrostatic forces. Dissolved metals typically enhance the interaction of the organics species. This enhancement is either due to an alteration in the distribution of thiol and iron groups on the pyrite surface or by the formation of ternary surface complexes.

  9. Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces.

    Science.gov (United States)

    Levine, Zachary A; Rapp, Michael V; Wei, Wei; Mullen, Ryan Gotchy; Wu, Chun; Zerze, Gül H; Mittal, Jeetain; Waite, J Herbert; Israelachvili, Jacob N; Shea, Joan-Emma

    2016-04-19

    Translating sticky biological molecules-such as mussel foot proteins (MFPs)-into synthetic, cost-effective underwater adhesives with adjustable nano- and macroscale characteristics requires an intimate understanding of the glue's molecular interactions. To help facilitate the next generation of aqueous adhesives, we performed a combination of surface forces apparatus (SFA) measurements and replica-exchange molecular dynamics (REMD) simulations on a synthetic, easy to prepare, Dopa-containing peptide (MFP-3s peptide), which adheres to organic surfaces just as effectively as its wild-type protein analog. Experiments and simulations both show significant differences in peptide adsorption on CH3-terminated (hydrophobic) and OH-terminated (hydrophilic) self-assembled monolayers (SAMs), where adsorption is strongest on hydrophobic SAMs because of orientationally specific interactions with Dopa. Additional umbrella-sampling simulations yield free-energy profiles that quantitatively agree with SFA measurements and are used to extract the adhesive properties of individual amino acids within the context of MFP-3s peptide adhesion, revealing a delicate balance between van der Waals, hydrophobic, and electrostatic forces.

  10. Electromagnetic Scattering from Rough Sea Surface with PM Spectrum Covered by an Organic Film

    Institute of Scientific and Technical Information of China (English)

    WANG Rui; GUO Li-Xin; WANG An-Qi; WU Zhen-Sen

    2011-01-01

    The rough sea surface covered by an organic film will cause attenuation of capillarity waves, which implies that the organic films play an important role in rough sea surface processes. We focus on a one-dimensional(1D)rough sea surface with the Pierson-Moskowitz(PM)spectrum distributed to the homogeneous insoluble organic slicks. First, the impact of the organic film on the PM surface spectrum is presented, as well as that of the correlation length, the rms height and slope of the rough sea surface. The damping effect of the organic film changes the physical parameters of the rough sea surface. For example, the organic film will reduce the rms height and slopee of the rough sea surface, which results in the attenuation of the high-frequency components of the PM spectrum leading to modification of the surface PM spectrum. Then, the influence of the organic film on the electromagnetic(EM) scattering coefficients from PM rough sea surface covered by the organic film is investigated and discussed in detail, compared with the clean PM rough sea surface through the method of moments.

  11. Characterization and reactivity of organic monolayers on gold and platinum surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Chien-Ching [Iowa State Univ., Ames, IA (United States)

    1995-12-06

    Purpose is to understand how the mobilization, dielectric, orientation, composition, coverage, and structure of self-assembled organic monolayers on metal surfaces affects the surface reactivities and properties of these films in order to facilitate the construction of desired films. Two model systems were used: tiols at Au and aromatic acids at Pt. Surface analysis methods, including contact angle, electrochemistry, ellipsometry, infrared reflection absorption spectroscopy (IRRAS), and x-ray photospectroscopy, were used to study the self-assembled organic monolayers on Au and Pt. IRRAS, contact angle, and electrochemistry were used to determine the surface pKa of phenylcarboxylic acids and pyridylcarboxylic acids monolayers on Pt. These techniques were also used to determine the orientation of polymethylene chain axis and the carboxylic follow the structural evolution of the chains and end group of the thiolate monolayers during formation. IRRAS was also used to assess the carboxylic acid group in terms of its possible existence as the non-hydrogen-bonded species, the hydrogen-bonded dimeric group, and the hydrogen-bonded polymeric group. These different forms of the end group were also followed vs coverage, as well as the reactivity vs solution pH. IRRAS and contact angle were used to calculate the rate constant of the esterification of carboxylic acid-terminated monolayers on Au.

  12. Statistical Seasonal Sea Surface based Prediction Model

    Science.gov (United States)

    Suarez, Roberto; Rodriguez-Fonseca, Belen; Diouf, Ibrahima

    2014-05-01

    The interannual variability of the sea surface temperature (SST) plays a key role in the strongly seasonal rainfall regime on the West African region. The predictability of the seasonal cycle of rainfall is a field widely discussed by the scientific community, with results that fail to be satisfactory due to the difficulty of dynamical models to reproduce the behavior of the Inter Tropical Convergence Zone (ITCZ). To tackle this problem, a statistical model based on oceanic predictors has been developed at the Universidad Complutense of Madrid (UCM) with the aim to complement and enhance the predictability of the West African Monsoon (WAM) as an alternative to the coupled models. The model, called S4CAST (SST-based Statistical Seasonal Forecast) is based on discriminant analysis techniques, specifically the Maximum Covariance Analysis (MCA) and Canonical Correlation Analysis (CCA). Beyond the application of the model to the prediciton of rainfall in West Africa, its use extends to a range of different oceanic, atmospheric and helth related parameters influenced by the temperature of the sea surface as a defining factor of variability.

  13. Improvements on Mean Free Wave Surface Modeling

    Institute of Scientific and Technical Information of China (English)

    董国海; 滕斌; 程亮

    2002-01-01

    Some new results of the modeling of mean free surface of waves or wave set-up are presented. The stream function wave theory is applied to incident short waves. The limiting wave steepness is adopted as the wave breaker index in the calculation of wave breaking dissipation. The model is based on Roelvink (1993), but the numerical techniques used in the solution are based on the Weighted-Average Flux (WAF) method (Watson et al., 1992), with Time-Operator-Splitting (TOS) used for the treatment of the source terms. This method allows a small number of computational points to be used, and is particularly efficient in modeling wave set-up. The short wave (or incident primary wave) energy equation issolved by use of a traditional Lax-Wendroff technique. The present model is found to be satisfactory compared with the measurements conducted by Stive (1983).

  14. Expanding on Successful Concepts, Models, and Organization

    Energy Technology Data Exchange (ETDEWEB)

    Teeguarden, Justin G.; Tan, Yu-Mei; Edwards, Stephen W.; Leonard, Jeremy A.; Anderson, Kim A.; Corley, Richard A.; Kile, Molly L.; L. Massey Simonich, Staci; Stone, David; Tanguay, Robert L.; Waters, Katrina M.; Harper, Stacey L.; Williams, David E.

    2016-09-06

    In her letter to the editor1 regarding our recent Feature Article “Completing the Link between Exposure Science and Toxicology for Improved Environmental Health Decision Making: The Aggregate Exposure Pathway Framework” 2, Dr. von Göetz expressed several concerns about terminology, and the perception that we propose the replacement of successful approaches and models for exposure assessment with a concept. We are glad to have the opportunity to address these issues here. If the goal of the AEP framework was to replace existing exposure models or databases for organizing exposure data with a concept, we would share Dr. von Göetz concerns. Instead, the outcome we promote is broader use of an organizational framework for exposure science. The framework would support improved generation, organization, and interpretation of data as well as modeling and prediction, not replacement of models. The field of toxicology has seen the benefits of wide use of one or more organizational frameworks (e.g., mode and mechanism of action, adverse outcome pathway). These frameworks influence how experiments are designed, data are collected, curated, stored and interpreted and ultimately how data are used in risk assessment. Exposure science is poised to similarly benefit from broader use of a parallel organizational framework, which Dr. von Göetz correctly points out, is currently used in the exposure modeling community. In our view, the concepts used so effectively in the exposure modeling community, expanded upon in the AEP framework, could see wider adoption by the field as a whole. The value of such a framework was recognized by the National Academy of Sciences.3 Replacement of models, databases, or any application with the AEP framework was not proposed in our article. The positive role broader more consistent use of such a framework might have in enabling and advancing “general activities such as data acquisition, organization…,” and exposure modeling was discussed

  15. Modeling disordered morphologies in organic semiconductors.

    Science.gov (United States)

    Neumann, Tobias; Danilov, Denis; Lennartz, Christian; Wenzel, Wolfgang

    2013-12-05

    Organic thin film devices are investigated for many diverse applications, including light emitting diodes, organic photovoltaic and organic field effect transistors. Modeling of their properties on the basis of their detailed molecular structure requires generation of representative morphologies, many of which are amorphous. Because time-scales for the formation of the molecular structure are slow, we have developed a linear-scaling single molecule deposition protocol which generates morphologies by simulation of vapor deposition of molecular films. We have applied this protocol to systems comprising argon, buckminsterfullerene, N,N-Di(naphthalene-1-yl)-N,N'-diphenyl-benzidine, mer-tris(8-hydroxy-quinoline)aluminum(III), and phenyl-C61-butyric acid methyl ester, with and without postdeposition relaxation of the individually deposited molecules. The proposed single molecule deposition protocol leads to formation of highly ordered morphologies in argon and buckminsterfullerene systems when postdeposition relaxation is used to locally anneal the configuration in the vicinity of the newly deposited molecule. The other systems formed disordered amorphous morphologies and the postdeposition local relaxation step has only a small effect on the characteristics of the disordered morphology in comparison to the materials forming crystals.

  16. Virtuous organization: A structural equation modeling approach

    Directory of Open Access Journals (Sweden)

    Majid Zamahani

    2013-02-01

    Full Text Available For years, the idea of virtue was unfavorable among researchers and virtues were traditionally considered as culture-specific, relativistic and they were supposed to be associated with social conservatism, religious or moral dogmatism, and scientific irrelevance. Virtue and virtuousness have been recently considered seriously among organizational researchers. The proposed study of this paper examines the relationships between leadership, organizational culture, human resource, structure and processes, care for community and virtuous organization. Structural equation modeling is employed to investigate the effects of each variable on other components. The data used in this study consists of questionnaire responses from employees in Payam e Noor University in Yazd province. A total of 250 questionnaires were sent out and a total of 211 valid responses were received. Our results have revealed that all the five variables have positive and significant impacts on virtuous organization. Among the five variables, organizational culture has the most direct impact (0.80 and human resource has the most total impact (0.844 on virtuous organization.

  17. Modeling secondary organic aerosol formation through cloud processing of organic compounds

    Directory of Open Access Journals (Sweden)

    J. Chen

    2007-10-01

    Full Text Available Interest in the potential formation of secondary organic aerosol (SOA through reactions of organic compounds in condensed aqueous phases is growing. In this study, the potential formation of SOA from irreversible aqueous-phase reactions of organic species in clouds was investigated. A new proposed aqueous-phase chemistry mechanism (AqChem is coupled with the existing gas-phase Caltech Atmospheric Chemistry Mechanism (CACM and the Model to Predict the Multiphase Partitioning of Organics (MPMPO that simulate SOA formation. AqChem treats irreversible organic reactions that lead mainly to the formation of carboxylic acids, which are usually less volatile than the corresponding aldehydic compounds. Zero-dimensional model simulations were performed for tropospheric conditions with clouds present for three consecutive hours per day. Zero-dimensional model simulations show that 48-h average SOA formation is increased by 27% for a rural scenario with strong monoterpene emissions and 7% for an urban scenario with strong emissions of aromatic compounds, respectively, when irreversible organic reactions in clouds are considered. AqChem was also incorporated into the Community Multiscale Air Quality Model (CMAQ version 4.4 with CACM/MPMPO and applied to a previously studied photochemical episode (3–4 August 2004 focusing on the eastern United States. The CMAQ study indicates that the maximum contribution of SOA formation from irreversible reactions of organics in clouds is 0.28 μg m−3 for 24-h average concentrations and 0.60 μg m−3 for one-hour average concentrations at certain locations. On average, domain-wide surface SOA predictions for the episode are increased by 9% when irreversible, in-cloud processing of organics is considered. Because aldehydes of carbon number greater than four are assumed to convert fully to the corresponding carboxylic acids upon reaction with OH in cloud droplets and this assumption may overestimate

  18. Scanning probe microscopy investigation of self-organized perylenetetracarboxdiimide nanostructures at surfaces: structural and electronic properties.

    Science.gov (United States)

    Palermo, Vincenzo; Liscio, Andrea; Gentilini, Desirée; Nolde, Fabian; Müllen, Klaus; Samorì, Paolo

    2007-01-01

    A scanning probe microscopy investigation of the self-organization and local electronic properties of spin-coated ultrathin films of N-alkyl substituted perylenetetracarboxdiimide (PDI) is described. By carefully balancing the interplay between molecule-molecule and molecule-substrate interactions, PDI is able to form highly ordered supramolecular architectures on flat surfaces from solution. On an electrically insulating yet highly polar surface (mica) PDI forms strongly anisotropic architectures with needlelike structures with lengths of up to a few micrometers. On a conductive yet apolar surface (highly oriented pyrolytic graphite), the competition between the strong molecule-substrate interactions and the intermolecular forces leads to the generation of more disordered structures. The local electronic properties of these architectures are studied by Kelvin probe force microscopy by estimating their surface potential (SP). Quantitative measurements of the SP are obtained by analyzing the experimentally estimated SP data with a computational model, which discriminates between the intrinsic SP and the effect of long-range tip-surface interactions. The SP of PDI aggregates depends on the structural order at the supramolecular level. Narrow needles of constant width reveal identical SPs independent of length. Wider needles with a polydisperse width distribution exhibit a greater SP.

  19. Distribution, Arrangement and Interconnectedness of Cell Surface Receptor sites in the body of an Organism

    Directory of Open Access Journals (Sweden)

    Utoh-Nedosa

    2011-01-01

    Full Text Available Cell surface receptors have been identified as the sites of disease infectivity in living organisms in a previous study. Drugs used for the treatment or cure of infections have to eliminate infections through attacking infective organisms at the cell surface receptors to which the infective organisms are attached. Problem statement: The present study examines a wide sample of living things to get more information on the relationship of one cell surface receptor to other cell surface receptors in the body of an organism. Approach: The arrangement of cell surface receptors on the external covering of a few samples of fruits, leaves, stems, dry wood of a plant; wall gecko and some parts of the human body, were examined and photographed. Transverse and/or Longitudinal sections of soursop fruit and sycamore fruit were also examined and photographed. The five different coverings of the fleshy part of a coconut were also photographed. The photographs were studied to note the relationship of disease infection attached to cell surface receptors on the external surface of an organ to disease infection on the innermost covering of the same organ. Results: The results of the study showed that all living things had ubiquitous distribution of cell surface receptors which are usually observable with the unaided eye as dots or spots on the external covering of an organ, tissue or cell. The dots or receptor sites of cell surface receptors in the study are arranged in lines which were perpendicular, oblique, transverse or arranged in any other lineal geometrical form. The lineally arranged cell surface receptors were noted to be connected by grooves, channels or pipes which joined other receptor channels or intersected with them. Smaller cell surface receptor channels emptied into bigger channels or continued as small sized channels that ran side by side in a connective tissue bundle. These connective tissue bundles that carried many independent small-sized cell

  20. Modeling charge transport in organic photovoltaic materials.

    Science.gov (United States)

    Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M

    2009-11-17

    The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse

  1. Modeling regional secondary organic aerosol using the Master Chemical Mechanism

    Science.gov (United States)

    Li, Jingyi; Cleveland, Meredith; Ziemba, Luke D.; Griffin, Robert J.; Barsanti, Kelley C.; Pankow, James F.; Ying, Qi

    2015-02-01

    A modified near-explicit Master Chemical Mechanism (MCM, version 3.2) with 5727 species and 16,930 reactions and an equilibrium partitioning module was incorporated into the Community Air Quality Model (CMAQ) to predict the regional concentrations of secondary organic aerosol (SOA) from volatile organic compounds (VOCs) in the eastern United States (US). In addition to the semi-volatile SOA from equilibrium partitioning, reactive surface uptake processes were used to simulate SOA formation due to isoprene epoxydiol, glyoxal and methylglyoxal. The CMAQ-MCM-SOA model was applied to simulate SOA formation during a two-week episode from August 28 to September 7, 2006. The southeastern US has the highest SOA, with a maximum episode-averaged concentration of ∼12 μg m-3. Primary organic aerosol (POA) and SOA concentrations predicted by CMAQ-MCM-SOA agree well with AMS-derived hydrocarbon-like organic aerosol (HOA) and oxygenated organic aerosol (OOA) urban concentrations at the Moody Tower at the University of Houston. Predicted molecular properties of SOA (O/C, H/C, N/C and OM/OC ratios) at the site are similar to those reported in other urban areas, and O/C values agree with measured O/C at the same site. Isoprene epoxydiol is predicted to be the largest contributor to total SOA concentration in the southeast US, followed by methylglyoxal and glyoxal. The semi-volatile SOA components are dominated by products from β-caryophyllene oxidation, but the major species and their concentrations are sensitive to errors in saturation vapor pressure estimation. A uniform decrease of saturation vapor pressure by a factor of 100 for all condensable compounds can lead to a 150% increase in total SOA. A sensitivity simulation with UNIFAC-calculated activity coefficients (ignoring phase separation and water molecule partitioning into the organic phase) led to a 10% change in the predicted semi-volatile SOA concentrations.

  2. An Efficient Hydrodynamic Model for Surface Waves

    Institute of Scientific and Technical Information of China (English)

    WANG Kun; JIN Sheng; LU Gang

    2009-01-01

    In the present study,a semi-implicit finite difference model for non-bydrostatic,free-surface flows is analyzed and discussed.The governing equations are the three-dimensional free-surface Reynolds-averaged Navier-Stokes equations defined on a general,irregular domain of arbitrary scale.At outflow,a combination of a sponge layer technique and a radiation boundary condition is applied to minimize wave reflection.The equations are solved with the fractional step method where the hydrostatic pressure component is determined first,while the non-hydrostatic component of the pressure is computed from the pressure Poisson equation in which the coefficient matrix is positive definite and symmetric.The advectiou and horizontal viscosity terms are discretized by use of a semi-Lagrangian approach.The resulting model is computationally efficient and unrestricted to the CFL condition.The developed model is verified against analytical solutions and experimental data,with excellent agreement.

  3. Small organic molecules on surfaces fundamentals and applications

    CERN Document Server

    Draxl, Claudia; Ramsey, Michael

    2013-01-01

    This book deals with basic aspects of polymer electronics and optoelectronics. There is an enormous world-wide effort both in basic scientific research as well as in industrial development in the area of organic electronics. It is becoming increasingly clear that, if devices based on organic materials are ever going to have a significant relevance beyond being a cheap replacement for inorganic semiconductors, there will be a need to understand interface formation, film growth and functionality. A control of these aspects will allow the realisation of totally new device concepts exploiting the enormous flexibility inherent in organic chemistry. In this book we focus on oligomeric/molecular films as we believe that the control of molecular structures and interfaces provides highly defined systems which allow, on the one hand the study of the basic physics and on the other hand to find the important parameters necessary to improve organic devices.

  4. Conceptual hierarchical modeling to describe wetland plant community organization

    Science.gov (United States)

    Little, A.M.; Guntenspergen, G.R.; Allen, T.F.H.

    2010-01-01

    Using multivariate analysis, we created a hierarchical modeling process that describes how differently-scaled environmental factors interact to affect wetland-scale plant community organization in a system of small, isolated wetlands on Mount Desert Island, Maine. We followed the procedure: 1) delineate wetland groups using cluster analysis, 2) identify differently scaled environmental gradients using non-metric multidimensional scaling, 3) order gradient hierarchical levels according to spatiotem-poral scale of fluctuation, and 4) assemble hierarchical model using group relationships with ordination axes and post-hoc tests of environmental differences. Using this process, we determined 1) large wetland size and poor surface water chemistry led to the development of shrub fen wetland vegetation, 2) Sphagnum and water chemistry differences affected fen vs. marsh / sedge meadows status within small wetlands, and 3) small-scale hydrologic differences explained transitions between forested vs. non-forested and marsh vs. sedge meadow vegetation. This hierarchical modeling process can help explain how upper level contextual processes constrain biotic community response to lower-level environmental changes. It creates models with more nuanced spatiotemporal complexity than classification and regression tree procedures. Using this process, wetland scientists will be able to generate more generalizable theories of plant community organization, and useful management models. ?? Society of Wetland Scientists 2009.

  5. Cooperation in carbon source degradation shapes spatial self-organization of microbial consortia on hydrated surfaces

    Science.gov (United States)

    Tecon, Robin; Or, Dani

    2017-01-01

    Mounting evidence suggests that natural microbial communities exhibit a high level of spatial organization at the micrometric scale that facilitate ecological interactions and support biogeochemical cycles. Microbial patterns are difficult to study definitively in natural environments due to complex biodiversity, observability and variable physicochemical factors. Here, we examine how trophic dependencies give rise to self-organized spatial patterns of a well-defined bacterial consortium grown on hydrated surfaces. The model consortium consisted of two Pseudomonas putida mutant strains that can fully degrade the aromatic hydrocarbon toluene. We demonstrated that obligate cooperation in toluene degradation (cooperative mutualism) favored convergence of 1:1 partner ratio and strong intermixing at the microscale (10–100 μm). In contrast, competition for benzoate, a compound degraded independently by both strains, led to distinct segregation patterns. Emergence of a persistent spatial pattern has been predicted for surface attached microbial activity in liquid films that mediate diffusive exchanges while permitting limited cell movement (colony expansion). This study of a simple microbial consortium offers mechanistic glimpses into the rules governing the assembly and functioning of complex sessile communities, and points to general principles of spatial organization with potential applications for natural and engineered microbial systems. PMID:28262696

  6. Trophic interactions induce spatial self-organization of microbial consortia on rough surfaces.

    Science.gov (United States)

    Wang, Gang; Or, Dani

    2014-10-24

    The spatial context of microbial interactions common in natural systems is largely absent in traditional pure culture-based microbiology. The understanding of how interdependent microbial communities assemble and coexist in limited spatial domains remains sketchy. A mechanistic model of cell-level interactions among multispecies microbial populations grown on hydrated rough surfaces facilitated systematic evaluation of how trophic dependencies shape spatial self-organization of microbial consortia in complex diffusion fields. The emerging patterns were persistent irrespective of initial conditions and resilient to spatial and temporal perturbations. Surprisingly, the hydration conditions conducive for self-assembly are extremely narrow and last only while microbial cells remain motile within thin aqueous films. The resulting self-organized microbial consortia patterns could represent optimal ecological templates for the architecture that underlie sessile microbial colonies on natural surfaces. Understanding microbial spatial self-organization offers new insights into mechanisms that sustain small-scale soil microbial diversity; and may guide the engineering of functional artificial microbial consortia.

  7. Revising Hydrology of a Land Surface Model

    Science.gov (United States)

    Le Vine, Nataliya; Butler, Adrian; McIntyre, Neil; Jackson, Christopher

    2015-04-01

    Land Surface Models (LSMs) are key elements in guiding adaptation to the changing water cycle and the starting points to develop a global hyper-resolution model of the terrestrial water, energy and biogeochemical cycles. However, before this potential is realised, there are some fundamental limitations of LSMs related to how meaningfully hydrological fluxes and stores are represented. An important limitation is the simplistic or non-existent representation of the deep subsurface in LSMs; and another is the lack of connection of LSM parameterisations to relevant hydrological information. In this context, the paper uses a case study of the JULES (Joint UK Land Environmental Simulator) LSM applied to the Kennet region in Southern England. The paper explores the assumptions behind JULES hydrology, adapts the model structure and optimises the coupling with the ZOOMQ3D regional groundwater model. The analysis illustrates how three types of information can be used to improve the model's hydrology: a) observations, b) regionalized information, and c) information from an independent physics-based model. It is found that: 1) coupling to the groundwater model allows realistic simulation of streamflows; 2) a simple dynamic lower boundary improves upon JULES' stationary unit gradient condition; 3) a 1D vertical flow in the unsaturated zone is sufficient; however there is benefit in introducing a simple dual soil moisture retention curve; 4) regionalized information can be used to describe soil spatial heterogeneity. It is concluded that relatively simple refinements to the hydrology of JULES and its parameterisation method can provide a substantial step forward in realising its potential as a high-resolution multi-purpose model.

  8. Controlling of the surface energy of the gate dielectric in organic field-effect transistors by polymer blend

    NARCIS (Netherlands)

    Gao, Jia; Asadi, Kamal; Xu, Jian Bin; An, Jin

    2009-01-01

    In this letter, we demonstrate that by blending insulating polymers, one can fabricate an insulating layer with controllable surface energy for organic field-effect transistors. As a model system, we used copper phthalocyanine evaporated on layers of polymethyl metacrylate blended with polystyrene w

  9. Controlling of the surface energy of the gate dielectric in organic field-effect transistors by polymer blend

    NARCIS (Netherlands)

    Gao, Jia; Asadi, Kamal; Xu, Jian Bin; An, Jin

    2009-01-01

    In this letter, we demonstrate that by blending insulating polymers, one can fabricate an insulating layer with controllable surface energy for organic field-effect transistors. As a model system, we used copper phthalocyanine evaporated on layers of polymethyl metacrylate blended with polystyrene w

  10. Motility enhancement through surface modification is sufficient for cyanobacterial community organization during phototaxis.

    Directory of Open Access Journals (Sweden)

    Tristan Ursell

    Full Text Available The emergent behaviors of communities of genotypically identical cells cannot be easily predicted from the behaviors of individual cells. In many cases, it is thought that direct cell-cell communication plays a critical role in the transition from individual to community behaviors. In the unicellular photosynthetic cyanobacterium Synechocystis sp. PCC 6803, individual cells exhibit light-directed motility ("phototaxis" over surfaces, resulting in the emergence of dynamic spatial organization of multicellular communities. To probe this striking community behavior, we carried out time-lapse video microscopy coupled with quantitative analysis of single-cell dynamics under varying light conditions. These analyses suggest that cells secrete an extracellular substance that modifies the physical properties of the substrate, leading to enhanced motility and the ability for groups of cells to passively guide one another. We developed a biophysical model that demonstrates that this form of indirect, surface-based communication is sufficient to create distinct motile groups whose shape, velocity, and dynamics qualitatively match our experimental observations, even in the absence of direct cellular interactions or changes in single-cell behavior. Our computational analysis of the predicted community behavior, across a matrix of cellular concentrations and light biases, demonstrates that spatial patterning follows robust scaling laws and provides a useful resource for the generation of testable hypotheses regarding phototactic behavior. In addition, we predict that degradation of the surface modification may account for the secondary patterns occasionally observed after the initial formation of a community structure. Taken together, our modeling and experiments provide a framework to show that the emergent spatial organization of phototactic communities requires modification of the substrate, and this form of surface-based communication could provide insight

  11. Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

    DEFF Research Database (Denmark)

    Hakim, S. S.; Olsson, M. H. M.; Sørensen, H. O.

    2017-01-01

    The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO2 storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms...... that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs. In this study, we examined the ordering behaviour of several organic compounds and the thickness of the adsorbed layers formed on calcite {10...

  12. A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems

    Directory of Open Access Journals (Sweden)

    N. R. Amundson

    2007-09-01

    Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.

  13. A new atmospheric aerosol phase equilibrium model (UHAERO: organic systems

    Directory of Open Access Journals (Sweden)

    N. R. Amundson

    2007-06-01

    Full Text Available In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored.

  14. Partitioning of Nanoparticles into Organic Phases and Model Cells

    Energy Technology Data Exchange (ETDEWEB)

    Posner, J.D.; Westerhoff, P.; Hou, W-C.

    2011-08-25

    There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basic partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like

  15. Partitioning of Nanoparticles into Organic Phases and Model Cells

    Energy Technology Data Exchange (ETDEWEB)

    Posner, J.D.; Westerhoff, P.; Hou, W-C.

    2011-08-25

    There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basic partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like

  16. Surface color perception and equivalent illumination models.

    Science.gov (United States)

    Brainard, David H; Maloney, Laurence T

    2011-05-02

    Vision provides information about the properties and identity of objects. The ease with which we perceive object properties belies the difficulty of the underlying information-processing task. In the case of object color, retinal information about object reflectance is confounded with information about the illumination as well as about the object's shape and pose. There is no obvious rule that allows transformation of the retinal image to a color representation that depends primarily on object surface reflectance. Under many circumstances, however, object color appearance is remarkably stable across scenes in which the object is viewed. Here, we review a line of experiments and theory that aim to understand how the visual system stabilizes object color appearance. Our emphasis is on models derived from explicit analysis of the computational problem of estimating the physical properties of illuminants and surfaces from the retinal image, and experiments that test these models. We argue that this approach has considerable promise for allowing generalization from simplified laboratory experiments to richer scenes that more closely approximate natural viewing. We discuss the relation between the work we review and other theoretical approaches available in the literature.

  17. Mycorrhizal fungi and global land surface models?

    Science.gov (United States)

    Brzostek, E. R.; Fisher, J. B.; Shi, M.; Phillips, R.

    2013-12-01

    In the current generation of Land Surface Models (LSMs), the representation of coupled carbon (C) and nutrient cycles does not account for allocation of C by plants to mycorrhizal fungi in exchange for limiting nutrients. Given that the amount of C transferred to mycorrhizae can exceed 20% of net primary production (NPP), mycorrhizae can supply over half of the nitrogen (N) needed to support NPP, and that large majority of plants form associations with mycorrhizae; integrating these mechanisms into LSMs may significantly alter our understanding of the role of the terrestrial biosphere in mitigating climate change. Here, we present results from the integration of a mycorrhizal framework into a cutting-edge global plant nitrogen model -- Fixation & Uptake of Nitrogen (FUN; Fisher et al., 2010) -- that can be coupled into existing LSMs. In this mycorrhizal framework, the C cost of N acquisition varies as a function of mycorrhizal type with: (1) plants that support arbuscular mycorrhizae (AM) benefiting when N is plentiful and (2) plants that support ectomycorrhizae (ECM) benefiting when N is limiting. At the plot scale (15 x 15m), the My-FUN model improved predictions of retranslocation, N uptake, and the amount of C transferred into the soil relative to the base model across 45 plots that vary in mycorrhizal type in Indiana, USA. At the ecosystem scale, when we coupled this new framework into the Community Land Model (CLM-CN), the model estimated lower C uptake than the base model and more accurately predicted C uptake at the Morgan Monroe State Forest AmeriFlux site. These results suggest that the inclusion of a mycorrhizal framework into LSMs will enhance our ability to predict feedbacks between global change and the terrestrial biosphere.

  18. Bioadhesion to model thermally responsive surfaces

    Science.gov (United States)

    Andrzejewski, Brett Paul

    This dissertation focuses on the characterization of two surfaces: mixed self-assembled monolayers (SAMs) of hexa(ethylene glycol) and alkyl thiolates (mixed SAM) and poly(N-isopropylacrylamide) (PNIPAAm). The synthesis of hexa(ethylene gylcol) alkyl thiol (C11EG 6OH) is presented along with the mass spectrometry and nuclear magnetic resonance results. The gold substrates were imaged prior to SAM formation with atomic force micrscopy (AFM). Average surface roughness of the gold substrate was 0.44 nm, 0.67 nm, 1.65 nm for 15, 25 and 60 nm gold thickness, respectively. The height of the mixed SAM was measured by ellipsometry and varied from 13 to 28°A depending on surface mole fraction of C11EG6OH. The surface mole fraction of C11EG6OH for the mixed SAM was determined by X-ray photoelectron spectroscopy (XPS) with optimal thermal responsive behavior in the range of 0.4 to 0.6. The mixed SAM surface was confirmed to be thermally responsive by contact angle goniometry, 35° at 28°C and ˜55° at 40°C. In addition, the mixed SAM surfaces were confirmed to be thermally responsive for various aqueous mediums by tensiometry. Factors such as oxygen, age, and surface mole fraction and how they affect the thermal responsive of the mixed SAM are discussed. Lastly, rat fibroblasts were grown on the mixed SAM and imaged by phase contrast microscopy to show inhibition of attachment at temperatures below the molecular transition. Qualitative and quantitative measurements of the fibroblast adhesion data are provided that support the hypothesis of the mixed SAM exhibits a dominantly non-fouling molecular conformation at 25°C whereas it exhibits a dominantly fouling molecular conformation at 40°C. The adhesion of six model proteins: bovine serum albumin, collagen, pyruvate kinase, cholera toxin subunit B, ribonuclease, and lysozyme to the model thermally responsive mixed SAM were examined using AFM. All six proteins possessed adhesion to the pure component alkyl thiol, in

  19. Retention of features on a mapped Drosophila brain surface using a Bézier-tube-based surface model averaging technique.

    Science.gov (United States)

    Chen, Guan-Yu; Wu, Cheng-Chi; Shao, Hao-Chiang; Chang, Hsiu-Ming; Chiang, Ann-Shyn; Chen, Yung-Chang

    2012-12-01

    Model averaging is a widely used technique in biomedical applications. Two established model averaging methods, iterative shape averaging (ISA) method and virtual insect brain (VIB) method, have been applied to several organisms to generate average representations of their brain surfaces. However, without sufficient samples, some features of the average Drosophila brain surface obtained using the above methods may disappear or become distorted. To overcome this problem, we propose a Bézier-tube-based surface model averaging strategy. The proposed method first compensates for disparities in position, orientation, and dimension of input surfaces, and then evaluates the average surface by performing shape-based interpolation. Structural features with larger individual disparities are simplified with half-ellipse-shaped Bézier tubes, and are unified according to these tubes to avoid distortion during the averaging process. Experimental results show that the average model yielded by our method could preserve fine features and avoid structural distortions even if only a limit amount of input samples are used. Finally, we qualitatively compare our results with those obtained by ISA and VIB methods by measuring the surface-to-surface distances between input surfaces and the averaged ones. The comparisons show that the proposed method could generate a more representative average surface than both ISA and VIB methods.

  20. Surface phenomena with organic coatings for chemical sensing

    Science.gov (United States)

    Greibl, Wolfgang; Hayden, Oliver; Achatz, Paul; Fischerauer, G.; Scholl, G.; Dickert, Franz L.

    2002-02-01

    The surface modification of SAW (surface acoustic wave)- and QCM (quartz crystal microbalance)-devices proves very important in chemical sensing. Silanes on one hand are very useful for hydrophobizing of quartz-surfaces whereas on the other hand thiols are used to adsorb on gold. In this way the influence of humidity on the transducers, which originates in the hydrophilicity of the quartz is decreased. These monolayers not only reduce the cross-sensitivity to water but also enhance the sensor effects of solvent vapors. In order to obtain better selectivity molecular hollows, like calix[n]arenes can be attached to the spacers. Another way to improve the selectivity was found in the treatment of the device with mixtures of silanes and thiols, respectively. In this way cavities are produced in which analytes are incorporated and thus are detected in the lower ppm range. The surface of mass-sensitive devices was also modified in order to detect analytes in the nano- to micrometer range. Here a stamping process with cells yields patterns on polymer surfaces which favor the reinclusion of these microorganisms. These effects are due to geometrical effects and chemical interactions via an adapted polarity and hydrogen bonds of the chosen polymer. The sensor responses proved highly selective to the bacteria in respect to nutrient liquid and other microorganisms.

  1. Reactive processing of formaldehyde and acetaldehyde in aqueous aerosol mimics: surface tension depression and secondary organic products

    Directory of Open Access Journals (Sweden)

    Z. Li

    2011-11-01

    Full Text Available The reactive uptake of carbonyl-containing volatile organic compounds (cVOCs by aqueous atmospheric aerosols is a likely source of particulate organic material. The aqueous-phase secondary organic products of some cVOCs are surface-active. Therefore, cVOC uptake can lead to organic film formation at the gas-aerosol interface and changes in aerosol surface tension. We examined the chemical reactions of two abundant cVOCs, formaldehyde and acetaldehyde, in water and aqueous ammonium sulfate (AS solutions mimicking tropospheric aerosols. Secondary organic products were identified using Aerosol Chemical Ionization Mass Spectrometry (Aerosol-CIMS, and changes in surface tension were monitored using pendant drop tensiometry. Hemiacetal oligomers and aldol condensation products were identified using Aerosol-CIMS. Acetaldehyde depresses surface tension to 65(±2 dyn cm−1 in pure water (a 10% surface tension reduction from that of pure water and 62(±1 dyn cm−1 in AS solutions (a 20.6% reduction from that of a 3.1 M AS solution. Surface tension depression by formaldehyde in pure water is negligible; in AS solutions, a 9% reduction in surface tension is observed. Mixtures of these species were also studied in combination with methylglyoxal in order to evaluate the influence of cross-reactions on surface tension depression and product formation in these systems. We find that surface tension depression in the solutions containing mixed cVOCs exceeds that predicted by an additive model based on the single-species isotherms.

  2. Nanocoating of titanium implant surfaces with organic molecules. Polysaccharides including glycosaminoglycans

    DEFF Research Database (Denmark)

    Gurzawska, Katarzyna; Svava, Rikke; Jørgensen, Niklas Rye

    2012-01-01

    and roughness. This influences cell behaviour on the surface such as adhesion, proliferation and differentiation of cells as well as the mineralization of the extracellular matrix at the implant surfaces. The aim of the present systematic review was to describe organic molecules used for surface nanocoating...

  3. Surface induced self-organization of comb-like macromolecules

    Science.gov (United States)

    Popov, Konstantin I; Palyulin, Vladimir V; Möller, Martin; Khokhlov, Alexei R

    2011-01-01

    Summary We present a review of the theoretical and experimental evidence for the peculiar properties of comb copolymers, demonstrating the uniqueness of these materials among other polymer architectures. These special properties include an increase in stiffness upon increasing side-chain length, the spontaneous curvature of adsorbed combs, rod–globule transition, and specific intramolecular self-assembly. We also propose a theory of chemically heterogeneous surface nanopattern formation in ultrathin films of comblike macromolecules containing two different types (A and B) of incompatible side chains (so-called binary combs). Side chains of the binary combs are strongly adsorbed on a surface and segregated with respect to the backbone. The thickness of surface domains formed by the B side chains is controlled by the interaction with the substrate. We predict the stability of direct and inverse disc-, torus- and stripelike nanostructures. Phase diagrams of the film are constructed. PMID:22003463

  4. Surface plasmon polariton propagation in organic nanofiber based plasmonic waveguides

    DEFF Research Database (Denmark)

    Leißner, Till; Lemke, Christoph; Jauernik, Stephan

    2013-01-01

    Plasmonic wave packet propagation is monitored in dielectric-loaded surface plasmon polariton waveguides realized from para-hexaphenylene nanofibers deposited onto a 60 nm thick gold film. Using interferometric time resolved two-photon photoemission electron microscopy we are able to determine...... phase and group velocity of the surface plasmon polariton (SPP) waveguiding mode (0.967c and 0.85c at λLaser = 812nm) as well as the effective propagation length (39 μm) along the fiber-gold interface. We furthermore observe that the propagation properties of the SPP waveguiding mode are governed...

  5. Surface plasmons excited by the photoluminescence of organic nanofibers in hybrid plasmonic systems

    Science.gov (United States)

    Sobolewska, ElŻbieta K.; Leißner, Till; Jozefowski, Leszek; Brewer, Jonathan; Rubahn, Horst-Günter; Adam, Jost; Fiutowski, Jacek

    2016-04-01

    Recent research on hybrid plasmonic systems has shown the existence of a loss channel for energy transfer between organic materials and plasmonic/metallic structured substrates. This work focuses on the exciton-plasmon coupling between para-Hexaphenylene (p-6P) organic nanofibers (ONFs) and surface plasmon polaritons (SPPs) in organic/dielectric/metal systems. We have transferred the organic p-6P nanofibers onto a thin silver film covered with a dielectric (silicon dioxide) spacer layer with varying thicknesses. Coupling is investigated by two-photon fluorescence-lifetime imaging microscopy (FLIM) and leakage radiation spectroscopy (LRS). Two-photon excitation allows us to excite the ONFs with near-infrared light and simultaneously avoids direct SPP excitation on the metal layer. We observe a strong dependence of fluorescence lifetime on the type of underlying substrate and on the morphology of the fibers. The experimental findings are complemented via finite-difference time-domain (FDTD) modeling. The presented results lead to a better understanding and control of hybrid-mode systems, which are crucial elements in future low-loss energy transfer devices.

  6. Organic functionalization of the Si (100) and Ge (100) surfaces by cycloadditions of carbenes and nitrenes: a theoretical prediction.

    Science.gov (United States)

    Xu, Yi-Jun; Zhang, Yong-Fan; Li, Jun-Qian

    2006-02-23

    By means of density functional theory (B3LYP/6-31G*) coupled with effective cluster models, we predict that the well-known cycloaddition reactions of carbenes and nitrenes to alkenes in organic chemistry can be employed as a new type of surface reaction to organically functionalize the Si (100) and Ge (100) surfaces at low temperature. The well-established abundance of carbenes and nitrenes addition chemistry in organic chemistry provides versatile flexibility of functionalizing the surfaces of Si (100) and Ge (100), which can potentially impart new organic functionalities to the semiconductors surface for novel applications in a diversity of fields. Our predictions strongly advance the concept of using organic reactions to modify the solid surface in a controlled manner and quite intriguing chemistry can lie in the material featuring the analogous bonding motif. In further perspective, implications for other theoretical work, regarding disilenes, digermenes, silenes, and germenes that all feature the bonding motif similar to alkenes, are also discussed.

  7. Merging Digital Surface Models Implementing Bayesian Approaches

    Science.gov (United States)

    Sadeq, H.; Drummond, J.; Li, Z.

    2016-06-01

    In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades). It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.

  8. MERGING DIGITAL SURFACE MODELS IMPLEMENTING BAYESIAN APPROACHES

    Directory of Open Access Journals (Sweden)

    H. Sadeq

    2016-06-01

    Full Text Available In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades. It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.

  9. Storm dissolved organic matter : surface and sub-surface erosion controls its composition

    Science.gov (United States)

    Denis, Marie; Jeanneau, Laurent; Gruau, Gérard; Petitjean, Patrice; Pierson-Wickmann, Anne-Catherine

    2016-04-01

    In headwater catchments, flood events are responsible for exportation of the major part of DOM (dissolved organic matter) during the hydrological year. During these hot moments, the increased flow at the outlet is accompanied with an increase of DOM concentrations, implying the mobilisation of additional DOM sources which could have a different composition than DOM exported during base-flow. Molecular analysis performed on samples coming from the outlet of the Kervidy-Naizin catchment, an agricultural catchment located in France (Critical Zone Observatory AgrHyS) revealed a modification in the distribution of lignin compounds during flood events. This DOM, less biodegraded, could be produced by partition between particulate and dissolved phases when the soil/water ratio is low, that is to say when soil particles are isolated in water. The evolution of DOM composition during storm events has been assumed to reflect a combination of in-stream and in-soil erosion processes. So how soil erosion could be responsible for production of less degraded DOM? And is the composition of soil DOM modified during a storm event? Those questions were investigated during two flood events, by sampling soil solutions with high frequency in riparian soils equipped with zero-tension lysimeters in the Kervidy-Naizin catchment. In the same time stream DOM was sampled at the outlet of the watershed and runoff were investigated. Samples have been filtered at 0.2μm, analysed for DOC and freeze-dried for molecular analysis (thermally assisted hydrolysis methylation - gas chromatography / mass spectrometry). The hydraulic gradient was monitored every 15 minutes using piezometers implemented in the riparian soils and higher up in the toposequence. At the beginning of the events, hydraulic gradient increased rapidly and stayed high during several days. Modification of DOM composition in soil solution were recorded during the hydraulic gradient rise with an increase in the proportion of less

  10. Model for Railway Infrastructure Management Organization

    Directory of Open Access Journals (Sweden)

    Gordan Stojić

    2012-03-01

    Full Text Available The provision of appropriate quality rail services has an important role in terms of railway infrastructure: quality of infrastructure maintenance, regulation of railway traffic, line capacity, speed, safety, train station organization, the allowable lines load and other infrastructure parameters.The analysis of experiences in transforming the railway systems points to the conclusion that there is no unique solution in terms of choice for institutional rail infrastructure management modes, although more than nineteen years have passed from the beginning of the implementation of the Directive 91/440/EEC. Depending on the approach to the process of restructuring the national railway company, adopted regulations and caution in its implementation, the existence or absence of a clearly defined transport strategy, the willingness to liberalize the transport market, there are several different ways for institutional management of railway infrastructure.A hybrid model for selection of modes of institutional rail infrastructure management was developed based on the theory of artificial intelligence, theory of fuzzy sets and theory of multicriteria optimization.KEY WORDSmanagement, railway infrastructure, organizational structure, hybrid model

  11. Knowledge Management Model on Educational Organization

    Directory of Open Access Journals (Sweden)

    Elsina Ferdinandus

    2015-12-01

    Key Words: model, knowledge management, educational organizations Abstrak: Penelitian ini bertujuan mendeskripsikan proses knowledge management yang dilakukan pada SMA Negeri 1 Pulau-pulau Aru dan SMA Yos Sudarso Dobo di Kabupaten Kepulauan Aru. Penelitian ini menggunakan jenis penelitian kualitatif dengan rancangan studi multi kasus. Data dikumpulkan dengan teknik observasi, wawancara mendalam dan dokumentasi kemudian dianalisis dengan teknik analisis data kasus individu dan analisis data lintas kasus. Temuan penelitian ini menggambarkan (1 guru-guru sudah melakukan transformasi pengetahuan explicit to tacit dengan baik ketika melakukan persiapan pembelajaran, transformasi pengetahuan tacit to explicit belum dilakukan dengan baik, dan transformasi pengetahuan tacit to tacit sudah dilakukan dengan baik; (2  sosialisasi dilakukan dengan baik, namun belum maksimal; (3  kepala sekolah SMA Negeri 1 Pulau-pulau Aru lebih demokratis dan kepala sekolah SMA Yos Sudarso Dobo lebih paternalistis; (4 peningkatan berupa upaya memasukan pengetahuan dari luar sekolah sudah dilakukan oleh kedua sekolah; dan (5  proses knowledge capture di kedua sekolah sudah berjalan dengan baik. Kata kunci: model, knowledge management, organisasi pendidikan

  12. Filling transitions on rough surfaces: inadequacy of Gaussian surface models

    CERN Document Server

    Dufour, Renaud; Herminghaus, Stephan

    2015-01-01

    We present numerical studies of wetting on various topographic substrates, including random topographies. We find good agreement with recent predictions based on an analytical interface-displacement-type theory \\cite{Herminghaus2012, Herminghaus2012a}. The phase diagrams are qualitatively as predicted, but differently in this study the critical points are found to lie within the physical parameter range (i.e., at positive contact angle) in all cases studied. Notably, it is corroborated that Gaussian random surfaces behave qualitatively different from all non-Gaussian topographies investigated, exhibiting a qualitatively different phase diagram. This shows that Gaussian random surfaces must be used with great care in the context of wetting phenomena.

  13. Quantifying Organic Matter in Surface Waters of the United States and Delivery to the Coastal Zone

    Science.gov (United States)

    Boyer, E. W.; Alexander, R. B.; Smith, R. A.; Shih, J.

    2012-12-01

    Organic carbon (OC) is a critical water quality characteristic in surface waters. It is an important component of the energy balance and food chains in freshwater and estuarine aquatic ecosystems, is significant in the mobilization and transport of contaminants along flow paths, and is associated with the formation of known carcinogens in drinking water supplies. The importance of OC dynamics on water quality has been recognized, but challenges remain in quantitatively addressing processes controlling OC fluxes over broad spatial scales in a hydrological context, and considering upstream-downstream linkages along flow paths. Here, we: 1) quantified lateral OC fluxes in rivers, streams, and reservoirs across the nation from headwaters to the coasts; 2) partitioned how much organic carbon that is stored in lakes, rivers and streams comes from allochthonous sources (produced in the terrestrial landscape) versus autochthonous sources (produced in-stream by primary production); 3) estimated the delivery of dissolved and total forms of organic carbon to coastal estuaries and embayments; and 4) considered seasonal factors affecting the temporal variation in OC responses. To accomplish this, we developed national-scale models of organic carbon in U.S. surface waters using the spatially referenced regression on watersheds (SPARROW) technique. The modeling approach uses mechanistic formulations, imposes mass balance constraints, and provides a formal parameter estimation structure to statistically estimate sources and fate of OC in terrestrial and aquatic ecosystems. We calibrated and evaluated the model with statistical estimates of OC loads that were observed at a network of monitoring stations across the nation, and further explored factors controlling seasonal dynamics of OC based on these long term monitoring data. Our results illustrate spatial patterns and magnitudes OC loadings in rivers, highlighting hot spots and suggesting origins of the OC to each location

  14. COMPUTER MODEL FOR ORGANIC FERTILIZER EVALUATION

    Directory of Open Access Journals (Sweden)

    Zdenko Lončarić

    2009-12-01

    Full Text Available Evaluation of manures, composts and growing media quality should include enough properties to enable an optimal use from productivity and environmental points of view. The aim of this paper is to describe basic structure of organic fertilizer (and growing media evaluation model to present the model example by comparison of different manures as well as example of using plant growth experiment for calculating impact of pH and EC of growing media on lettuce plant growth. The basic structure of the model includes selection of quality indicators, interpretations of indicators value, and integration of interpreted values into new indexes. The first step includes data input and selection of available data as a basic or additional indicators depending on possible use as fertilizer or growing media. The second part of the model uses inputs for calculation of derived quality indicators. The third step integrates values into three new indexes: fertilizer, growing media, and environmental index. All three indexes are calculated on the basis of three different groups of indicators: basic value indicators, additional value indicators and limiting factors. The possible range of indexes values is 0-10, where range 0-3 means low, 3-7 medium and 7-10 high quality. Comparing fresh and composted manures, higher fertilizer and environmental indexes were determined for composted manures, and the highest fertilizer index was determined for composted pig manure (9.6 whereas the lowest for fresh cattle manure (3.2. Composted manures had high environmental index (6.0-10 for conventional agriculture, but some had no value (environmental index = 0 for organic agriculture because of too high zinc, copper or cadmium concentrations. Growing media indexes were determined according to their impact on lettuce growth. Growing media with different pH and EC resulted in very significant impacts on height, dry matter mass and leaf area of lettuce seedlings. The highest lettuce

  15. Evaluating effect of surface state density at the interfaces in degraded bulk heterojunction organic solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Arora, Swati, E-mail: drswatia@yahoo.com [Department of Physics, Zakir Husain College, University of Delhi, Delhi 110002 (India); Singh, Vinamrita [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India); Arora, Manoj [Department of Physics, Ramjas College, University of Delhi, Delhi 110007 (India); Pal Tandon, Ram [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

    2012-08-01

    Degradation and short shelf life have been observed experimentally in poly(3-hexylthiophene) (P3HT): 6,6-phenyl C61-butyric acid methyl ester (PCBM) based blend solar cells. Both dark and illuminated current-voltage characteristics could be explained quantitatively with a proposed single model for a typical degraded organic solar cell-glass/ITO/PEDOT:PSS/P3HT:PCBM/Al. It has been found that surface state density, interface thickness, tunneling coefficient and occupation probabilities of the interface states becomes important with the passage of time. To look into the problem the activity at ITO/PEDOT:PSS and P3HT:PCBM/Al interfaces are studied using realistic values of the interfaces. The experimental J-V characteristics is well explained with the inclusion of tunneling current through these surface states and becomes the dominant current component for the degraded cell. It is also found that surface state density increases to 10{sup 12}-10{sup 13} cm{sup -2} eV{sup -1}, which has been verified with C-V measurements and also is in agreement with our proposed model for BHJ solar cell after 150 h of fabrication.

  16. Soil surface organic layers in Arctic Alaska: Spatial distribution, rates of formation, and microclimatic effects

    Science.gov (United States)

    Baughman, Carson A.; Mann, Daniel H.; Verbyla, David L.; Kunz, Michael L.

    2015-06-01

    Organic layers of living and dead vegetation cover the ground surface in many permafrost landscapes and play important roles in ecosystem processes. These soil surface organic layers (SSOLs) store large amounts of carbon and buffer the underlying permafrost and its contained carbon from changes in aboveground climate. Understanding the dynamics of SSOLs is a prerequisite for predicting how permafrost and carbon stocks will respond to warming climate. Here we ask three questions about SSOLs in a representative area of the Arctic Foothills region of northern Alaska: (1) What environmental factors control the thickness of SSOLs and the carbon they store? (2) How long do SSOLs take to develop on newly stabilized point bars? (3) How do SSOLs affect temperature in the underlying ground? Results show that SSOL thickness and distribution correlate with elevation, drainage area, vegetation productivity, and incoming solar radiation. A multiple regression model based on these correlations can simulate spatial distribution of SSOLs and estimate the organic carbon stored there. SSOLs develop within a few decades after a new, sandy, geomorphic surface stabilizes but require 500-700 years to reach steady state thickness. Mature SSOLs lower the growing season temperature and mean annual temperature of the underlying mineral soil by 8 and 3°C, respectively. We suggest that the proximate effects of warming climate on permafrost landscapes now covered by SSOLs will occur indirectly via climate's effects on the frequency, extent, and severity of disturbances like fires and landslides that disrupt the SSOLs and interfere with their protection of the underlying permafrost.

  17. Soil surface organic layers in Arctic Alaska: spatial distribution, rates of formation, and microclimatic effects

    Science.gov (United States)

    Baughman, Carson A.; Mann, Daniel H.; Verbyla, David L.; Kunz, Michael L.

    2015-01-01

    Organic layers of living and dead vegetation cover the ground surface in many permafrost landscapes and play important roles in ecosystem processes. These soil surface organic layers (SSOLs) store large amounts of carbon and buffer the underlying permafrost and its contained carbon from changes in aboveground climate. Understanding the dynamics of SSOLs is a prerequisite for predicting how permafrost and carbon stocks will respond to warming climate. Here we ask three questions about SSOLs in a representative area of the Arctic Foothills region of northern Alaska: (1) What environmental factors control the thickness of SSOLs and the carbon they store? (2) How long do SSOLs take to develop on newly stabilized point bars? (3) How do SSOLs affect temperature in the underlying ground? Results show that SSOL thickness and distribution correlate with elevation, drainage area, vegetation productivity, and incoming solar radiation. A multiple regression model based on these correlations can simulate spatial distribution of SSOLs and estimate the organic carbon stored there. SSOLs develop within a few decades after a new, sandy, geomorphic surface stabilizes but require 500–700 years to reach steady state thickness. Mature SSOLs lower the growing season temperature and mean annual temperature of the underlying mineral soil by 8 and 3°C, respectively. We suggest that the proximate effects of warming climate on permafrost landscapes now covered by SSOLs will occur indirectly via climate's effects on the frequency, extent, and severity of disturbances like fires and landslides that disrupt the SSOLs and interfere with their protection of the underlying permafrost.

  18. Formal Modelling of Goals in Organizations

    NARCIS (Netherlands)

    Popova, Viara; Sharpanskykh, Alexei

    2008-01-01

    Each organization exists or is created for the achievement of one or more goals. To ensure continued success, the organization should monitor its performance with respect to the formulated goals. In practice the performance of an organization is often evaluated by estimating its performance indicato

  19. Infrared spectroscopy of thin organic films on metal surfaces

    Science.gov (United States)

    Boerio, F. J.; Boerio, J. P.; Bozian, R. C.

    1988-01-01

    The principles of external reflection infrared spectroscopy for obtaining spectra of thin films on surfaces by reflecting infrared radiation from the surface at large, almost grazing angles, were reviewed and new applications were described. Infrared spectra of monomolecular films formed by myristic acid adsorbed from dilute solutions in nitrobenzene onto aluminum and chromium were obtained. Adsorption onto both substrates involved dissociation of the acid groups to form carboxylate species but undissociated monomer was retained in the films formed on aluminum. Myristic acid was adsorbed onto aluminum with a vertical conformation in which the twofold symmetry axes of the carboxylate groups were nearly perpendicular to the surface of the substrate. The twofold axes of the carboxylate groups were more inclined with respect to the normal to the surface for the chromium substrates. Terephthalic acid and terephthalic acid-d 4 were adsorbed onto aluminum from dilute solutions in ethanol with a vertical conformation in which one acid group was dissociated to form a salt with a metal ion in the substrate while the other acid group may have formed hydrogen bonds with neighboring molecules. When thin films of ethylene/vinyl acetate copolymers were applied to the aluminized back sides of silicon solar cells which were then immersed in boiling water for a few minutes, the hydrated oxide pseudoboehmite rapidly formed at the interface. A primer containing γ-methacryoxypropyltrimethoxysilane (γ-MPS) inhibited the formation of pseudoboehmite from the rough aluminized back sides of crystalline silicon cells but not from the smooth aluminized back sides of amorphous cells.

  20. The Time Is Right to Focus on Model Organism Metabolomes

    Directory of Open Access Journals (Sweden)

    Arthur S. Edison

    2016-02-01

    Full Text Available Model organisms are an essential component of biological and biomedical research that can be used to study specific biological processes. These organisms are in part selected for facile experimental study. However, just as importantly, intensive study of a small number of model organisms yields important synergies as discoveries in one area of science for a given organism shed light on biological processes in other areas, even for other organisms. Furthermore, the extensive knowledge bases compiled for each model organism enable systems-level understandings of these species, which enhance the overall biological and biomedical knowledge for all organisms, including humans. Building upon extensive genomics research, we argue that the time is now right to focus intensively on model organism metabolomes. We propose a grand challenge for metabolomics studies of model organisms: to identify and map all metabolites onto metabolic pathways, to develop quantitative metabolic models for model organisms, and to relate organism metabolic pathways within the context of evolutionary metabolomics, i.e., phylometabolomics. These efforts should focus on a series of established model organisms in microbial, animal and plant research.

  1. The Time Is Right to Focus on Model Organism Metabolomes

    Science.gov (United States)

    Edison, Arthur S.; Hall, Robert D.; Junot, Christophe; Karp, Peter D.; Kurland, Irwin J.; Mistrik, Robert; Reed, Laura K.; Saito, Kazuki; Salek, Reza M.; Steinbeck, Christoph; Sumner, Lloyd W.; Viant, Mark R.

    2016-01-01

    Model organisms are an essential component of biological and biomedical research that can be used to study specific biological processes. These organisms are in part selected for facile experimental study. However, just as importantly, intensive study of a small number of model organisms yields important synergies as discoveries in one area of science for a given organism shed light on biological processes in other areas, even for other organisms. Furthermore, the extensive knowledge bases compiled for each model organism enable systems-level understandings of these species, which enhance the overall biological and biomedical knowledge for all organisms, including humans. Building upon extensive genomics research, we argue that the time is now right to focus intensively on model organism metabolomes. We propose a grand challenge for metabolomics studies of model organisms: to identify and map all metabolites onto metabolic pathways, to develop quantitative metabolic models for model organisms, and to relate organism metabolic pathways within the context of evolutionary metabolomics, i.e., phylometabolomics. These efforts should focus on a series of established model organisms in microbial, animal and plant research. PMID:26891337

  2. The Time Is Right to Focus on Model Organism Metabolomes

    NARCIS (Netherlands)

    Edison, Arthur; Hall, Robert; Junot, Christophe; Karp, Peter; Kurland, Irwin; Mistrik, Robert; Reed, Laura; Saito, Kazuki; Salek, Reza; Steinbeck, Christoph; Sumner, Lloyd; Viant, Mark

    2016-01-01

    Model organisms are an essential component of biological and biomedical research that can be used to study specific biological processes. These organisms are in part selected for facile experimental study. However, just as importantly, intensive study of a small number of model organisms yields

  3. The Time Is Right to Focus on Model Organism Metabolomes.

    Science.gov (United States)

    Edison, Arthur S; Hall, Robert D; Junot, Christophe; Karp, Peter D; Kurland, Irwin J; Mistrik, Robert; Reed, Laura K; Saito, Kazuki; Salek, Reza M; Steinbeck, Christoph; Sumner, Lloyd W; Viant, Mark R

    2016-02-15

    Model organisms are an essential component of biological and biomedical research that can be used to study specific biological processes. These organisms are in part selected for facile experimental study. However, just as importantly, intensive study of a small number of model organisms yields important synergies as discoveries in one area of science for a given organism shed light on biological processes in other areas, even for other organisms. Furthermore, the extensive knowledge bases compiled for each model organism enable systems-level understandings of these species, which enhance the overall biological and biomedical knowledge for all organisms, including humans. Building upon extensive genomics research, we argue that the time is now right to focus intensively on model organism metabolomes. We propose a grand challenge for metabolomics studies of model organisms: to identify and map all metabolites onto metabolic pathways, to develop quantitative metabolic models for model organisms, and to relate organism metabolic pathways within the context of evolutionary metabolomics, i.e., phylometabolomics. These efforts should focus on a series of established model organisms in microbial, animal and plant research.

  4. Three-dimensional surface model analysis in the gastrointestinal tract

    Institute of Scientific and Technical Information of China (English)

    Donghua Liao; Jens B Fr(φ)kj(ae)r; Jian Yang; Jingbo Zhao; Asbj(φ)rn M Drewes; Odd H Gilja; Hans Gregersen

    2006-01-01

    The biomechanical changes during functional loading and unloading of the human gastrointestinal (GI) tract are not fully understood. GI function is usually studied by introducing probes in the GI lumen. Computer modeling offers a promising alternative approach in this regard, with the additional ability to predict regional stresses and strains in inaccessible locations. The tension and stress distributions in the GI tract are related to distensibility (tension-strain relationship) and smooth muscle tone. More knowledge on the tension and stress on the GI tract are needed to improve diagnosis of patients with gastrointestinal disorders. A modeling framework that can be used to integrate the physiological,anatomical and medical knowledge of the GI system has recently been developed. The 3-D anatomical model was constructed from digital images using ultrasonography,computer tomography (CT) or magnetic resonance imaging (MRI). Different mathematical algorithms were developed for surface analysis based on thin-walled structure and the finite element method was applied for the mucosa-folded three layered esophageal model analysis.The tools may be useful for studying the geometry and biomechanical properties of these organs in health and disease. These studies will serve to test the structurefunction hypothesis of geometrically complex organs.

  5. Modelling nitrous oxide emissions from organic soils in Europe

    Science.gov (United States)

    Leppelt, Thomas; Dechow, Rene; Gebbert, Sören; Freibauer, Annette

    2013-04-01

    The greenhouse gas emission potential of peatland ecosystems are mandatory for a complete annual emission budget in Europe. The GHG-Europe project aims to improve the modelling capabilities for greenhouse gases, e.g., nitrous oxide. The heterogeneous and event driven fluxes of nitrous oxide are challenging to model on European scale, especially regarding the upscaling purpose and certain parameter estimations. Due to these challenges adequate techniques are needed to create a robust empirical model. Therefore a literature study of nitrous oxide fluxes from organic soils has been carried out. This database contains flux data from boreal and temperate climate zones and covers the different land use categories: cropland, grassland, forest, natural and peat extraction sites. Especially managed crop- and grassland sites feature high emission potential. Generally nitrous oxide emissions increases significantly with deep drainage and intensive application of nitrogen fertilisation. Whereas natural peatland sites with a near surface groundwater table can act as nitrous oxide sink. An empirical fuzzy logic model has been applied to predict annual nitrous oxide emissions from organic soils. The calibration results in two separate models with best model performances for bogs and fens, respectively. The derived parameter combinations of these models contain mean groundwater table, nitrogen fertilisation, annual precipitation, air temperature, carbon content and pH value. Influences of the calibrated parameters on nitrous oxide fluxes are verified by several studies in literature. The extrapolation potential has been tested by an implemented cross validation. Furthermore the parameter ranges of the calibrated models are compared to occurring values on European scale. This avoid unknown systematic errors for the regionalisation purpose. Additionally a sensitivity analysis specify the model behaviour for each alternating parameter. The upscaling process for European peatland

  6. A surface hydrology model for regional vector borne disease models

    Science.gov (United States)

    Tompkins, Adrian; Asare, Ernest; Bomblies, Arne; Amekudzi, Leonard

    2016-04-01

    Small, sun-lit temporary pools that form during the rainy season are important breeding sites for many key mosquito vectors responsible for the transmission of malaria and other diseases. The representation of this surface hydrology in mathematical disease models is challenging, due to their small-scale, dependence on the terrain and the difficulty of setting soil parameters. Here we introduce a model that represents the temporal evolution of the aggregate statistics of breeding sites in a single pond fractional coverage parameter. The model is based on a simple, geometrical assumption concerning the terrain, and accounts for the processes of surface runoff, pond overflow, infiltration and evaporation. Soil moisture, soil properties and large-scale terrain slope are accounted for using a calibration parameter that sets the equivalent catchment fraction. The model is calibrated and then evaluated using in situ pond measurements in Ghana and ultra-high (10m) resolution explicit simulations for a village in Niger. Despite the model's simplicity, it is shown to reproduce the variability and mean of the pond aggregate water coverage well for both locations and validation techniques. Example malaria simulations for Uganda will be shown using this new scheme with a generic calibration setting, evaluated using district malaria case data. Possible methods for implementing regional calibration will be briefly discussed.

  7. Organic thin films and surfaces directions for the nineties

    CERN Document Server

    Ulman, Abraham

    1995-01-01

    Physics of Thin Films has been one of the longest running continuing series in thin film science consisting of 20 volumes since 1963. The series contains some of the highest quality studies of the properties ofvarious thin films materials and systems.In order to be able to reflect the development of todays science and to cover all modern aspects of thin films, the series, beginning with Volume 20, will move beyond the basic physics of thin films. It will address the most important aspects of both inorganic and organic thin films, in both their theoretical as well as technological aspects. Ther

  8. Self-Organized Criticality in a Random Network Model

    OpenAIRE

    Nirei, Makoto

    1998-01-01

    A new model of self-organized criticality is defined by incorporating a random network model in order to explain endogenous complex fluctuations of economic aggregates. The model can feature many globally interactive systems such as economies or societies.

  9. Trapping gases in metal-organic frameworks with a selective surface molecular barrier layer

    Science.gov (United States)

    Tan, Kui; Zuluaga, Sebastian; Fuentes, Erika; Mattson, Eric C.; Veyan, Jean-François; Wang, Hao; Li, Jing; Thonhauser, Timo; Chabal, Yves J.

    2016-12-01

    The main challenge for gas storage and separation in nanoporous materials is that many molecules of interest adsorb too weakly to be effectively retained. Instead of synthetically modifying the internal surface structure of the entire bulk--as is typically done to enhance adsorption--here we show that post exposure of a prototypical porous metal-organic framework to ethylenediamine can effectively retain a variety of weakly adsorbing molecules (for example, CO, CO2, SO2, C2H4, NO) inside the materials by forming a monolayer-thick cap at the external surface of microcrystals. Furthermore, this capping mechanism, based on hydrogen bonding as explained by ab initio modelling, opens the door for potential selectivity. For example, water molecules are shown to disrupt the hydrogen-bonded amine network and diffuse through the cap without hindrance and fully displace/release the retained small molecules out of the metal-organic framework at room temperature. These findings may provide alternative strategies for gas storage, delivery and separation.

  10. High capacitance organic field-effect transistors with modified gate insulator surface

    Science.gov (United States)

    Majewski, L. A.; Schroeder, R.; Grell, M.; Glarvey, P. A.; Turner, M. L.

    2004-11-01

    In this paper, we report on flexible, high capacitance, pentacene, and regioregular poly(3-hexylthiophene) (rr-P3HT) organic field-effect transistors fabricated on metallized Mylar films. The gate insulator, Al2O3, was prepared by means of anodization. We show that covering the anodized gate insulator with an octadecyltrichlorosilane self-assembled monolayer or apoly(α-methylstyrene) capping layer has the same effect on carrier mobility as for thermally grown silicon oxide. In addition, temperature-dependent measurements of mobility were performed on transistors fabricated with and without modification of the gate dielectric. In the case of both the pentacene and the rr-P3HT transistors, the μ(T ) behavior shows that the cause of the mobility enhancement through surface modification is not a reduction in the level of energetic disorder (σ in Bässler's model), as in the case of the fully amorphous organic semiconductor poly(triarylamine) [Veres et al., Adv. Funct. Mater. 13, 199 (2003)]. It appears that the surface modification improves mobility by changing the morphology of the semiconducting films.

  11. CVD polymers fabrication of organic surfaces and devices

    CERN Document Server

    Gleason, Karen K

    2015-01-01

    The method of CVD (chemical vapor deposition) is a versatile technique to fabricate high-quality thin films and structured surfaces in the nanometer regime from the vapor phase. Already widely used for the deposition of inorganic materials in the semiconductor industry, CVD has become the method of choice in many applications to process polymers as well. This highly scalable technique allows for synthesizing high-purity, defect-free films and for systematically tuning their chemical, mechanical and physical properties. In addition, vapor phase processing is critical for the deposition of insol

  12. Surface Hydrophilicity and Functional Group-Driven Iron(III) Hydroxide Nucleation on Organic-Coated Substrates in Aqueous Environments

    Science.gov (United States)

    Ray, J.; Lee, B.; Baltrusaitis, J.; Jun, Y.

    2012-12-01

    Homogeneous and heterogeneous iron hydroxide nanoparticle nucleation can occur continuously in both natural and complex aqueous systems. Iron oxide nanoparticles can act as sinks and/or carriers for heavy metal contaminants; therefore, it is important to develop a better understanding of factors affecting their formation. Organic coatings are ubiquitous in aqueous environments where they can exist on mineral surfaces (e.g., biofilm), as nanoparticle surface coatings (e.g., natural organic matter), or be introduced as coagulants in water treatment systems. These surface coatings could influence the formation of iron oxide nanoparticles and thus, the mobility of aqueous contaminants. Therefore, to better understand the fate and transport of contaminants in complex aqueous environments, we need more accurate information about mechanisms governing heterogeneous and homogeneous nucleation and growth of iron(III) hydroxide nanoparticles in the presence of organic surface coatings. In this work, we used a unique measurement technique allowing for simultaneous small-angle X-ray scattering (SAXS) and grazing incidence (GISAXS) analysis to monitor nanoparticle nucleation in solution and at substrate surfaces. Clean quartz, and polyaspartate- and alginate-coated substrates were chosen as model substrates to represent mineral coatings, engineered organic coatings and natural organic coatings. Polyaspartate was determined to be the most negatively charged substrate and quartz to be the least negatively charged substrate; however, after 2 h of reaction, the total nanoparticle volume calculations—determined from GISAXS—indicate that precipitation of positively-charged iron(III) hydroxide nanoparticles is 10 times higher on the quartz substrate than on the polyaspartate substrate. This implies that electrostatics do not govern iron(III) hydroxide nucleation. Furthermore, homogeneous nucleation approximately 250 μm above the substrate surface was highest in the presence of the

  13. Study of Self-Organization Model of Multiple Mobile Robot

    OpenAIRE

    Li Shu-qin; Ceng Xian-yi; Xia De-shen

    2006-01-01

    A good organization model of multiple mobile robot should be able to improve the efficiency of the system, reduce the complication of robot interactions, and detract the difficulty of computation. From the sociology aspect of topology, structure and organization, this paper studies the multiple mobile robot organization formation and running mechanism in the dynamic, complicated and unknown environment. It presents and describes in detail a Hierarchical- Web Recursive Organization Model (HWRO...

  14. A two-surface plasticity model for stiff clay

    OpenAIRE

    2015-01-01

    This paper presents a constitutive model for describing some important features of the behavior of natural stiff clay evidenced experimentally such as the limited elastic zone, the presence of strain hardening and softening, and the smooth transition from elastic behavior to a plastic one. The model, namely ACC-2, is an adapted Modified Cam Clay model with two yield surfaces: similarly to bounding surface plasticity theory, an additional yield surface?namely Inner yield surface?was adopted to...

  15. The use of physicochemical methods to detect organic food soils on stainless steel surfaces.

    Science.gov (United States)

    Whitehead, K A; Benson, P; Smith, L A; Verran, J

    2009-11-01

    Food processing surfaces fouled with organic material pose problems ranging from aesthetic appearance, equipment malfunction and product contamination. Despite the importance of organic soiling for subsequent product quality, little is known about the interaction between surfaces and organic soil components. A range of complex and defined food soils was applied to 304 stainless steel (SS) surfaces to determine the effect of type and concentration of soil on surface physicochemical parameters, viz surface hydrophobicity (DeltaG(iwi)), surface free energy (gamma(s)), Lifshitz van der Waals (gamma_LW(s)), Lewis acid base (gamma_AB(s)), electron acceptor (gamma_+(s) ) and electron donor (gamma_-(s) ) measurements. When compared to the control surface, changes in gamma_AB(s), gamma_+(s) and gamma_-(s) were indicative of surface soiling. However, soil composition and surface coverage were heterogeneous, resulting in complex data being generated from which trends could not be discerned. These results demonstrate that the retention of food soil produces changes in the physicochemical parameters of the surface that could be used to indicate the hygienic status of a surface.

  16. High Resolution Analysis of Selected Organic Compounds in Icy Terrains, Using Surface-enhanced Raman Spectroscopy

    Science.gov (United States)

    Parnell, J.; Bowden, S. A.; Phillips, S. J.; Wilson, R.; Cooper, J. M.

    2008-03-01

    Surface-enhanced Raman spectroscopy will increase sensitivity by several orders of magnitude over conventional Raman, and should be considered for future missions. We demonstrate detection of organic pigments from ice containing snow algae.

  17. Particulate organic constituents of surface waters of east coast of India

    Digital Repository Service at National Institute of Oceanography (India)

    Sreepada, R.A.; Bhat, K.L.; Parulekar, A.H.

    Particulate matter collected from surface seawater (approx 1 m) samples from 11 coastal (depth less than 200 m) and 40 oceanic (depth > 200 m ) stations was studied for particulate organic carbon (POC), particulate carbohydrate (PCHO), particulate...

  18. Distribution and sources of organic matter in surface sediments of the eastern continental margin of India

    Digital Repository Service at National Institute of Oceanography (India)

    Krishna, M.S.; Naidu, S.A.; Subbaiah, Ch.V.; Sarma, V.V.S.S.; Reddy, N.P.C.

    The sources and distribution of organic matter (OM) in surface sediments of the eastern continental margin of India, including the region influenced by river discharge, were investigated using content, molar C:N ratios and stable isotopes of carbon...

  19. Pattern formation and self-organization in plasmas interacting with surfaces

    Science.gov (United States)

    Trelles, Juan Pablo

    2016-10-01

    Pattern formation and self-organization are fascinating phenomena commonly observed in diverse types of biological, chemical and physical systems, including plasmas. These phenomena are often responsible for the occurrence of coherent structures found in nature, such as recirculation cells and spot arrangements; and their understanding and control can have important implications in technology, e.g. from determining the uniformity of plasma surface treatments to electrode erosion rates. This review comprises theoretical, computational and experimental investigations of the formation of spatiotemporal patterns that result from self-organization events due to the interaction of low-temperature plasmas in contact with confining or intervening surfaces, particularly electrodes. The basic definitions associated to pattern formation and self-organization are provided, as well as some of the characteristics of these phenomena within natural and technological contexts, especially those specific to plasmas. Phenomenological aspects of pattern formation include the competition between production/forcing and dissipation/transport processes, as well as nonequilibrium, stability, bifurcation and nonlinear interactions. The mathematical modeling of pattern formation in plasmas has encompassed from theoretical approaches and canonical models, such as reaction-diffusion systems, to drift-diffusion and nonequilibrium fluid flow models. The computational simulation of pattern formation phenomena imposes distinct challenges to numerical methods, such as high sensitivity to numerical approximations and the occurrence of multiple solutions. Representative experimental and numerical investigations of pattern formation and self-organization in diverse types of low-temperature electrical discharges (low and high pressure glow, dielectric barrier and arc discharges, etc) in contact with solid and liquid electrodes are reviewed. Notably, plasmas in contact with liquids, found in diverse

  20. Interactions of ozone with organic surface films in the presence of simulated sunlight: impact on wettability of aerosols.

    Science.gov (United States)

    Nieto-Gligorovski, L; Net, S; Gligorovski, S; Zetzsch, C; Jammoul, A; D'Anna, B; George, C

    2008-05-28

    Heterogeneous reactions between organic films, taken as proxies for atmospheric aerosols, with ozone in presence of simulated sunlight and the photosensitizer 4-carboxybenzophenone (4-CB) were observed to alter surface properties as monitored by contact angle during the reaction. Attenuated total reflectance Fourier transform infrared spectroscopy (FTIR-ATR) was used in addition for product identification. Two types of model surfaces were systematically studied: 4-CB/4-phenoxyphenol and 4-CB/catechol. Solid organic films made of 4-CB/catechol were observed to become hydrophilic by simultaneous exposure to ozone and simulated sunlight, whereas organic films made of 4-CB/4-phenoxyphenol become hydrophobic under the same conditions. These changes in contact angle indicate that photo-induced aging processes involving ozone (such as oligomerisation) not necessarily favour increased hygroscopicity of organic aerosols in the atmosphere. The ratio between hydrophobic and hydrophilic functional groups should reflect the chemical property of organic films with respect to wettability phenomena. Contact angles and surface tensions of the exposed organic film made of 4-CB/4-phenoxyphenol were found to correspond to the hydrophobic/hydrophilic ratios obtained from the FTIR-ATR spectra.

  1. Modeling of laser induced periodic surface structures

    NARCIS (Netherlands)

    Skolski, J.Z.P.; Römer, G.R.B.E.; Huis in 't Veld, A.J.; Mitko, V.S.; Obona, J.V.; Ocelik, V.; Hosson, J.T.M. de

    2010-01-01

    In surfaces irradiated by short laser pulses, Laser Induced Periodic Surface Structures (LIPSS) have been observed on all kind of materials for over forty years. These LIPSS, also referred to as ripples, consist of wavy surfaces with periodicity equal or smaller than the wavelength of the laser radi

  2. A Topological Model for C2 Organizations

    Science.gov (United States)

    2011-06-01

    functions of the organization, and the capabilities of its members, as these sets somehow efine the boundaries of organizational performance and the...and functions of the organization, and the capabilities of its members, as these sets somehow efine the boundaries of organizational performance and

  3. 3D Bioprinting of Tissue/Organ Models.

    Science.gov (United States)

    Pati, Falguni; Gantelius, Jesper; Svahn, Helene Andersson

    2016-04-04

    In vitro tissue/organ models are useful platforms that can facilitate systematic, repetitive, and quantitative investigations of drugs/chemicals. The primary objective when developing tissue/organ models is to reproduce physiologically relevant functions that typically require complex culture systems. Bioprinting offers exciting prospects for constructing 3D tissue/organ models, as it enables the reproducible, automated production of complex living tissues. Bioprinted tissues/organs may prove useful for screening novel compounds or predicting toxicity, as the spatial and chemical complexity inherent to native tissues/organs can be recreated. In this Review, we highlight the importance of developing 3D in vitro tissue/organ models by 3D bioprinting techniques, characterization of these models for evaluating their resemblance to native tissue, and their application in the prioritization of lead candidates, toxicity testing, and as disease/tumor models.

  4. Productions of Volatile Organic Compounds (VOCs) in Surface Waters from Reactions with Atmospheric Ozone

    Science.gov (United States)

    Hopkins, Frances; Bell, Thomas; Yang, Mingxi

    2017-04-01

    Ozone (O3) is a key atmospheric oxidant, greenhouse gas and air pollutant. In marine environments, some atmospheric ozone is lost by reactions with aqueous compounds (e.g. dissolved organic material, DOM, dimethyl sulfide, DMS, and iodide) near the sea surface. These reactions also lead to formations of volatile organic compounds (VOCs). Removal of O3 by the ocean remains a large uncertainty in global and regional chemical transport models, hampering coastal air quality forecasts. To better understand the role of the ocean in controlling O3 concentrations in the coastal marine atmosphere, we designed and implemented a series of laboratory experiments whereby ambient surface seawater was bubbled with O3-enriched, VOC-free air in a custom-made glass bubble equilibration system. Gas phase concentrations of a range of VOCs were monitored continuously over the mass range m/z 33 - 137 at the outflow of the bubble equilibrator by a proton transfer reaction - mass spectrometer (PTR-MS). Gas phase O3 was also measured at the input and output of the equilibrator to monitor the uptake due to reactions with dissolved compounds in seawater. We observed consistent productions of a variety of VOCs upon reaction with O3, notably isoprene, aldehydes, and ketones. Aqueous DMS is rapidly removed from the reactions with O3. To test the importance of dissolved organic matter precursors, we added increasing (milliliter) volumes of Emiliania huxleyi culture to the equilibrator filled with aged seawater, and observed significant linear increases in gas phase concentrations of a number of VOCs. Reactions between DOM and O3 at the sea-air interface represent a potentially significant source of VOCs in marine air and a sink of atmospheric O3.

  5. Closed surface modeling with helical line measurement data

    Institute of Scientific and Technical Information of China (English)

    LI Ruqiong; LI Guanghu; WANG Yuhan

    2007-01-01

    Models for surface modeling of free-form surface and massive data points are becoming an important feature in commercial computer aided design/computer-aided manu- facturing software. However, there are many problems to be solved in this area, especially for closed free-form surface modeling. This article presents an effective method for cloud data closed surface modeling from asynchronous profile modeling measurement. It includes three steps: first, the cloud data are preprocessed for smoothing; second, a helical line is segmented to form triangle meshes; and third, Bezier surface patches are created over a triangle mesh and trimmed to shape on an entire surface. In the end, an illustrative example of shoe last surface modeling is given to show the availability of this method.

  6. Recommended Correlations for the Surface Tension of Aliphatic, Carboxylic, and Polyfunctional Organic Acids

    Science.gov (United States)

    Mulero, A.; Cachadiña, I.; Sanjuán, E. L.

    2016-09-01

    In previous papers, we have proposed specific correlations to reproduce the surface tension values for several sets of fluids and for wide ranges of temperatures. In this paper, we focus our attention on organic fatty (aliphatic, carboxylic, and polyfunctional) acids. We have taken into account the available data and values in the DIPPR and DETHERM databases and also Wohlfarth and Wohlfarth's (1997) book. In some cases we have also considered new data published elsewhere. All the data and values have been carefully filtered and subsequently fitted with the use of the model currently implemented in NIST's REFPROP program, calculating two or four adjustable coefficients for each fluid. As a result, we propose recommended correlations for 99 acids, providing mean absolute percentage deviations below 1.6% in all cases.

  7. using stereochemistry models in teaching organic compounds ...

    African Journals Online (AJOL)

    Preferred Customer

    (ii) provide the students with basic knowledge in chemical concepts and ... ethanol, ethan-l-ol and ethyl alcohol in some textbooks and they are the same. ... Considering class level, what is the performance of the students in naming organic.

  8. Covalently bound organic monolayers on silicon surfaces : visible light attachment, charaterization, and electrical properties

    NARCIS (Netherlands)

    Smet, de L.C.P.M.

    2006-01-01

    The full control over surface properties is a 'Holy Grail' in material science. A significant step forward in this area includes the modification of silicon surfaces, by the covalent attachment of organic monolayers. In this way receptors than can specifically bind with ions or molecules be attached

  9. Surface plasmon polariton excitation by second harmonic generation in single organic nanofibers

    DEFF Research Database (Denmark)

    Simesen, Paw; Søndergaard, Thomas; Skovsen, Esben

    2015-01-01

    Coherent local excitation of surface plasmon polaritons (SPPs) by second-harmonic generation (SHG) in individual aligned crystalline organic functionalized para-phenylene nanofibers deposited on a thin silver film is demonstrated. The SH-SPP generation is considered theoretically and investigated...... to the silver film surface....

  10. Surface functionalization of metal-organic polyhedron for homogeneous cyclopropanation catalysis.

    Science.gov (United States)

    Lu, Weigang; Yuan, Daqiang; Yakovenko, Andrey; Zhou, Hong-Cai

    2011-05-01

    A super-paddlewheel (comprised of two paddlewheels) metal-organic polyhedron (MOP) containing surface hydroxyl groups was synthesized and characterized. Condensation reactions with linear alkyl anhydrides lead to new MOPs with enhanced solubility. As a result, the surface-modified MOP 4 was demonstrated as a homogeneous Lewis-acid catalyst.

  11. Surface CUrrents from a Diagnostic model (SCUD): Pacific

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The SCUD data product is an estimate of upper-ocean velocities computed from a diagnostic model (Surface CUrrents from a Diagnostic model). This model makes daily...

  12. A Modeling Exercise for the Organic Classroom

    Science.gov (United States)

    Whitlock, Christine R.

    2010-01-01

    An in-class molecular modeling exercise is described. Groups of students are given molecular models to investigate and questions about the models to answer. This exercise is a quick and effective way to review nomenclature, stereochemistry, and conformational analysis.

  13. Nanocoating of titanium implant surfaces with organic molecules. Polysaccharides including glycosaminoglycans

    DEFF Research Database (Denmark)

    Gurzawska, Katarzyna Aleksandra; Svava, Rikke; Jørgensen, Niklas Rye;

    2012-01-01

    Long-term stability of titanium implants are dependent on a variety of factors. Nanocoating with organic molecules is one of the method used to improve osseointegration. Nanoscale modification of titanium implants affects surface properties, such as hydrophilicity, biochemical bonding capacity...... and roughness. This influences cell behaviour on the surface such as adhesion, proliferation and differentiation of cells as well as the mineralization of the extracellular matrix at the implant surfaces. The aim of the present systematic review was to describe organic molecules used for surface nanocoating...... nanocoatings. The included in vivo studies, showed improvement of bone interface reactions measured as increased Bone-to-Implant Contact length and Bone Mineral Density adjacent to the polysaccharide coated surfaces. Based on existing literature, surface modification with polysaccharide and glycosaminoglycans...

  14. Mathematical modeling of wastewater-derived biodegradable dissolved organic nitrogen.

    Science.gov (United States)

    Simsek, Halis

    2016-11-01

    Wastewater-derived dissolved organic nitrogen (DON) typically constitutes the majority of total dissolved nitrogen (TDN) discharged to surface waters from advanced wastewater treatment plants (WWTPs). When considering the stringent regulations on nitrogen discharge limits in sensitive receiving waters, DON becomes problematic and needs to be reduced. Biodegradable DON (BDON) is a portion of DON that is biologically degradable by bacteria when the optimum environmental conditions are met. BDON in a two-stage trickling filter WWTP was estimated using artificial intelligence techniques, such as adaptive neuro-fuzzy inference systems, multilayer perceptron, radial basis neural networks (RBNN), and generalized regression neural networks. Nitrite, nitrate, ammonium, TDN, and DON data were used as input neurons. Wastewater samples were collected from four different locations in the plant. Model performances were evaluated using root mean square error, mean absolute error, mean bias error, and coefficient of determination statistics. Modeling results showed that the R(2) values were higher than 0.85 in all four models for all wastewater samples, except only R(2) in the final effluent sample for RBNN modeling was low (0.52). Overall, it was found that all four computing techniques could be employed successfully to predict BDON.

  15. Black-carbon-surface oxidation and organic composition of beech-wood soot aerosols

    Directory of Open Access Journals (Sweden)

    J. C. Corbin

    2015-03-01

    Full Text Available Soot particles are the most strongly light-absorbing particles commonly found in the atmosphere. They are major contributors to the radiative budget of the Earth and to the toxicity of atmospheric pollution. Atmospheric aging of soot may change its health- and climate-relevant properties by oxidizing the primary black carbon (BC or organic particulate matter (OM which, together with ash, comprise soot. This atmospheric aging, which entails the condensation of secondary particulate matter as well as the oxidation of the primary OM and BC emissions, is currently poorly understood. In this study, atmospheric aging of wood-stove soot aerosols was simulated in a continuous-flow reactor. The composition of fresh and aged soot particles was measured in real time by a dual-vaporizer aerosol-particle mass spectrometer (SP-AMS. The SP-AMS provided information on the OM, BC, and surface composition of the soot. The OM appeared to be generated largely by cellulose and/or hemicellulose pyrolysis, and was only present in large amounts when new wood was added to the stove. BC signals otherwise dominated the mass spectrum. These signals consisted of ions related to refractory BC (rBC, C+1−5, oxygenated surface groups (CO+1−2, potassium (K+ and water (H+2O and related fragments. The C+4 : C+3 ratio, but not the C+1 : C+3 ratio, was consistent with the BC-structure trends of Corbin et al. (2015c. The CO+1−2 signals likely originated from BC surface groups: upon aging, both CO+ and CO+2 increased relative to C+1−3 while CO+2 simultaneously increased relative to CO+. Factor analysis (PMF of SP-AMS and AMS data, using a new error model to account for peak-integration uncertainties, indicated that the surface composition of the BC was approximately constant across all stages of combustion for both fresh and aged samples. These results represent the first time-resolved measurements of in-situ BC-surface aging and suggest that the surface of beech-wood BC may

  16. Mathematical Model of the Identical Slope Surface

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The formation of the identical slope surface and the method of construction are discussed. Onthe basement of building the parameter equation of variable-radius circle family envelope, the frequentlyused parameter equation of the identical slope surface of the top of taper moving along column helix,horizental arc and line is built. The equation can be used to construct the identical slope surface's con-tours, gradient lines and three dimensional figures correctly.

  17. Multiwalled Carbon Nanotube Deposition on Model Environmental Surfaces

    Science.gov (United States)

    Deposition of multiwalled carbon nanotubes (MWNTs) on model environmental surfaces was investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Deposition behaviors of MWNTs on positively and negatively charged surfaces were in good agreement with Der...

  18. Multiwalled Carbon Nanotube Deposition on Model Environmental Surfaces

    Science.gov (United States)

    Deposition of multiwalled carbon nanotubes (MWNTs) on model environmental surfaces was investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Deposition behaviors of MWNTs on positively and negatively charged surfaces were in good agreement with Der...

  19. Self-Organizing Map Models of Language Acquisition

    Directory of Open Access Journals (Sweden)

    Ping eLi

    2013-11-01

    Full Text Available Connectionist models have had a profound impact on theories of language. While most early models were inspired by the classic PDP architecture, recent models of language have explored various other types of models, including self-organizing models for language acquisition. In this paper we aim at providing a review of the latter type of models, and highlight a number of simulation experiments that we have conducted based on these models. We show that self-organizing connectionist models can provide significant insights into long-standing debates in both monolingual and bilingual language development.

  20. MODELING OF MANAGEMENT PROCESSES IN AN ORGANIZATION

    Directory of Open Access Journals (Sweden)

    Stefan Iovan

    2016-05-01

    Full Text Available When driving any major change within an organization, strategy and execution are intrinsic to a project’s success. Nevertheless, closing the gap between strategy and execution remains a challenge for many organizations [1]. Companies tend to focus more on execution than strategy for quick results, instead of taking the time needed to understand the parts that make up the whole, so the right execution plan can be put in place to deliver the best outcomes. A large part of this understands that business operations don’t fit neatly within the traditional organizational hierarchy. Business processes are often messy, collaborative efforts that cross teams, departments and systems, making them difficult to manage within a hierarchical structure [2]. Business process management (BPM fills this gap by redefining an organization according to its end-to-end processes, so opportunities for improvement can be identified and processes streamlined for growth, revenue and transformation. This white paper provides guidelines on what to consider when using business process applications to solve your BPM initiatives, and the unique capabilities software systems provides that can help ensure both your project’s success and the success of your organization as a whole. majority of medium and small businesses, big companies and even some guvermental organizations [2].

  1. Modelling and control of laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus Benardus Engelina

    1999-01-01

    The results of laser surface treatment may vary significantly during laser surface processing. These variations arise from the sensitivity of the process to disturbances, such as varying absorptivity and the small dimensions of the work piece. To increase the reproducibility of the process, a real-t

  2. Modelling and control of laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina

    1999-01-01

    The results of laser surface treatment may vary significantly during laser surface processing. These variations arise from the sensitivity of the process to disturbances, such as varying absorptivity and the small dimensions of the work piece. To increase the reproducibility of the process, a

  3. Organic functionalization of group IV semiconductor surfaces: principles, examples, applications, and prospects

    Science.gov (United States)

    Bent, Stacey F.

    2002-03-01

    Organic functionalization is emerging as an important area in the development of new semiconductor-based materials and devices. Direct, covalent attachment of organic layers to a semiconductor interface provides for the incorporation of many new properties, including lubrication, optical response, chemical sensing, or biocompatibility. Methods by which to incorporate organic functionality to the surfaces of semiconductors have seen immense progress in recent years, and in this article several of these approaches are reviewed. Examples are included from both dry and wet processing environments. The focus of the article is on attachment strategies that demonstrate the molecular nature of the semiconductor surface. In many cases, the surfaces mimic the reactivity of their molecular carbon or organosilane counterparts, and examples of functionalization reactions are described in which direct analogies to textbook organic and inorganic chemistry can be applied. This article addresses the expected impact of these functionalization strategies on emerging technologies in nanotechnology, sensing, and bioengineering.

  4. Adsorption of natural organic matter and disinfection byproduct precursors from surface water onto TiO2 nanoparticles: pH effects, isotherm modelling and implications for using TiO2 for drinking water treatment.

    Science.gov (United States)

    Gora, Stephanie L; Andrews, Susan A

    2017-05-01

    Titanium dioxide is a photocatalyst that can remove organic contaminants of interest to the drinking water treatment industry, including natural organic matter (NOM) and disinfection byproduct (DBP) precursors. The photocatalytic reaction occurs in two steps: adsorption of the contaminant followed by degradation of the adsorbed contaminant upon irradiation with UV light. The second part of this process can lead to the formation of reactive intermediates and negative impacts on treated water quality, such as increased DBP formation potential (DBPfp). Adsorption alone does not result in the formation of reactive intermediates and thus may prove to be a safe way to incorporate TiO2 into drinking water treatment processes. The goal of this study was to expand on the current understanding of NOM adsorption on TiO2 and examine it in a drinking water context by observing NOM adsorption from real water sources and evaluating the effects of the resulting reductions on the DBPfp of the treated water. Bottle point isotherm tests were conducted with raw water from two Canadian water treatment plants adjusted to pH 4, pH 6 and pH 8 and dosed with TiO2 nanoparticles. The DOC results were a good fit to a modified Freundlich isotherm. DBP precursors and liquid chromatography with organic carbon detection NOM fractions associated with DBP formation were removed to some extent at all pHs, but most effectively at pH 4. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Role of Black Carbon and Absorbing Organic Carbon Aerosols in Surface Dimming Trends

    Science.gov (United States)

    Feng, Y.; Ramanathan, V.; Kotamarthi, V. R.

    2010-12-01

    Solar radiation reaching at the Earth’s surface plays an essential role in driving both atmosphere hydrological and land/ocean biogeochemical processes. Measurements have shown significant decreases in surface solar radiation (dimming) in many regions since 1960s. At least half of the observed dimming could be linked to the direct radiative effect of anthropogenic aerosols, especially absorbing aerosols like black carbon (BC) due to their strong atmospheric absorption. However, previous model-data comparisons indicate that absorption by aerosols is commonly and significantly underestimated in current GCM simulations by several factors over regions. Using a global chemical transport model coupled with a radiative transfer model, we include a treatment for absorbing organic carbons (OC) from bio-fuel and open biomass burnings in optical calculations and estimate aerosol radiative forcings for two anthropogenic aerosol emission scenarios representative of 1975 and 2000. Assumptions about aerosol mixing and the OC absorption spectrum are examined by comparing simulated atmospheric heating against aircraft optical and radiation measurements. The calculated aerosol single scattering albedo distribution (0.93+/-0.044) is generally comparable to the AERONET data (0.93+/-0.030) for year 2001, with best agreements in Europe and N. America, while overestimated in E. Asia and underestimated in the S. American biomass burning areas. On a global scale, inclusion of absorbing OC enhances the absorption in the atmosphere by 11% for July. The estimated aerosol direct radiative forcing at TOA (-0.24 W/m2) is similar to the average value of the AeroCom models based on the same 2000 emissions, but significantly enhanced negatively at surface by about 53% (-1.56 W/m2) and the atmosphere absorption is increased by +61% (+1.32 W/m2). About 87% of the estimated atmosphere absorption and 42% of the surface dimming is contributed by BC. Between 1975 and 2000, the calculated all-sky flux

  6. SHINE transcription factors act redundantly to pattern the archetypal surface of Arabidopsis flower organs.

    Directory of Open Access Journals (Sweden)

    Jian Xin Shi

    2011-05-01

    Full Text Available Floral organs display tremendous variation in their exterior that is essential for organogenesis and the interaction with the environment. This diversity in surface characteristics is largely dependent on the composition and structure of their coating cuticular layer. To date, mechanisms of flower organ initiation and identity have been studied extensively, while little is known regarding the regulation of flower organs surface formation, cuticle composition, and its developmental significance. Using a synthetic microRNA approach to simultaneously silence the three SHINE (SHN clade members, we revealed that these transcription factors act redundantly to shape the surface and morphology of Arabidopsis flowers. It appears that SHNs regulate floral organs' epidermal cell elongation and decoration with nanoridges, particularly in petals. Reduced activity of SHN transcription factors results in floral organs' fusion and earlier abscission that is accompanied by a decrease in cutin load and modified cell wall properties. SHN transcription factors possess target genes within four cutin- and suberin-associated protein families including, CYP86A cytochrome P450s, fatty acyl-CoA reductases, GSDL-motif lipases, and BODYGUARD1-like proteins. The results suggest that alongside controlling cuticular lipids metabolism, SHNs act to modify the epidermis cell wall through altering pectin metabolism and structural proteins. We also provide evidence that surface formation in petals and other floral organs during their growth and elongation or in abscission and dehiscence through SHNs is partially mediated by gibberellin and the DELLA signaling cascade. This study therefore demonstrates the need for a defined composition and structure of the cuticle and cell wall in order to form the archetypal features of floral organs surfaces and control their cell-to-cell separation processes. Furthermore, it will promote future investigation into the relation between the

  7. SHINE transcription factors act redundantly to pattern the archetypal surface of Arabidopsis flower organs.

    Science.gov (United States)

    Shi, Jian Xin; Malitsky, Sergey; De Oliveira, Sheron; Branigan, Caroline; Franke, Rochus B; Schreiber, Lukas; Aharoni, Asaph

    2011-05-01

    Floral organs display tremendous variation in their exterior that is essential for organogenesis and the interaction with the environment. This diversity in surface characteristics is largely dependent on the composition and structure of their coating cuticular layer. To date, mechanisms of flower organ initiation and identity have been studied extensively, while little is known regarding the regulation of flower organs surface formation, cuticle composition, and its developmental significance. Using a synthetic microRNA approach to simultaneously silence the three SHINE (SHN) clade members, we revealed that these transcription factors act redundantly to shape the surface and morphology of Arabidopsis flowers. It appears that SHNs regulate floral organs' epidermal cell elongation and decoration with nanoridges, particularly in petals. Reduced activity of SHN transcription factors results in floral organs' fusion and earlier abscission that is accompanied by a decrease in cutin load and modified cell wall properties. SHN transcription factors possess target genes within four cutin- and suberin-associated protein families including, CYP86A cytochrome P450s, fatty acyl-CoA reductases, GSDL-motif lipases, and BODYGUARD1-like proteins. The results suggest that alongside controlling cuticular lipids metabolism, SHNs act to modify the epidermis cell wall through altering pectin metabolism and structural proteins. We also provide evidence that surface formation in petals and other floral organs during their growth and elongation or in abscission and dehiscence through SHNs is partially mediated by gibberellin and the DELLA signaling cascade. This study therefore demonstrates the need for a defined composition and structure of the cuticle and cell wall in order to form the archetypal features of floral organs surfaces and control their cell-to-cell separation processes. Furthermore, it will promote future investigation into the relation between the regulation of organ

  8. The surface quasiliquid melt acceleration and the role of thermodynamic phase in the thermal decomposition of crystalline organic explosives

    Energy Technology Data Exchange (ETDEWEB)

    Henson, Bryan F [Los Alamos National Laboratory

    2010-01-01

    We show that melt acceleration in the thermal decomposition of crystalline organic solids is a manifestation of the surface quasiliquid phase. We derive a single universal rate law for melt acceleration that is a simple function of the metastable liquid activity below the melting point, and has a zero order term proportional to the quasiliquid thickness. We argue that the underlying mechanisms of this model will provide a molecular definition for the stability of the class of secondary explosives.

  9. Model castings with composite surface layer - application

    Directory of Open Access Journals (Sweden)

    J. Szajnar

    2008-10-01

    Full Text Available The paper presents a method of usable properties of surface layers improvement of cast carbon steel 200–450, by put directly in foundingprocess a composite surface layer on the basis of Fe-Cr-C alloy. Technology of composite surface layer guarantee mainly increase inhardness and aberasive wear resistance of cast steel castings on machine elements. This technology can be competition for generallyapplied welding technology (surfacing by welding and thermal spraying. In range of studies was made cast steel test castings withcomposite surface layer, which usability for industrial applications was estimated by criterion of hardness and aberasive wear resistance of type metal-mineral and quality of joint cast steel – (Fe-Cr-C. Based on conducted studies a thesis, that composite surface layer arise from liquid state, was formulated. Moreover, possible is control of composite layer thickness and its hardness by suitable selection of parameters i.e. thickness of insert, pouring temperature and solidification modulus of casting. Possibility of technology application of composite surface layer in manufacture of cast steel slide bush for combined cutter loader is presented.

  10. Yeast and filamentous fungi as model organisms in microbody research

    NARCIS (Netherlands)

    Klei, Ida J. van der; Veenhuis, Marten

    2006-01-01

    Yeast and filamentous fungi are important model organisms in microbody research. The value of these organisms as models for higher eukaryotes is underscored by the observation that the principles of various aspects of microbody biology are strongly conserved from lower to higher eukaryotes. This has

  11. The initiative on Model Organism Proteomes (iMOP) Session

    DEFF Research Database (Denmark)

    Schrimpf, Sabine P; Mering, Christian von; Bendixen, Emøke

    2012-01-01

    iMOP – the Initiative on Model Organism Proteomes – was accepted as a new HUPO initiative at the Ninth HUPO meeting in Sydney in 2010. A goal of iMOP is to integrate research groups working on a great diversity of species into a model organism community. At the Tenth HUPO meeting in Geneva...

  12. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Madronich, Sasha [Univ. Corporation for Atmospheric Research, Boulder, CO (United States)

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  13. Surface Organization, Light-Driven Surface Changes, and Stability of Semifluorinated Azobenzen Polymers

    Energy Technology Data Exchange (ETDEWEB)

    Paik,M.; Krishnan, S.; You, F.; Li, X.; Hexemer, A.; Ando, Y.; Kang, S.; Fischer, D.; Kramer, E.; Ober, C.

    2007-01-01

    A series of polymers with 4-perfluoroalkyl-modified azobenzene side groups was investigated for its light-induced changes in surface properties. The ultraviolet (UV) light activated trans to cis isomerization of the azobenzene group, and the influence of molecular order and orientation on this process were studied using near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and water contact angle measurements. Light-induced molecular reorganization in the near-surface region was studied by NEXAFS using in situ UV irradiation of polymer thin films. Differential scanning calorimetry and wide-angle X-ray scattering studies showed that sufficiently long fluoroalkyl groups formed well-ordered smectic mesophases in the bulk, as well as on the surface, which was evidenced by NEXAFS. The disruption of mesogen packing by photoisomerization was found to be influenced by the fluoroalkyl segment length. Surfaces with perfluorohexyl and perfluorooctyl groups that showed high orientational order were also highly resistant to light-induced changes. In such cases, the trans-cis isomerization resulted in greater lowering of the azobenzene phenyl ring order parameters than the perfluoroalkyl order parameters. UV exposure caused reorientation of the phenyl rings of the azobenzene group, but the terminal perfluoroalkyl segments remained more or less ordered.

  14. Self-Organization of Microscale Condensate for Delayed Flooding of Nanostructured Superhydrophobic Surfaces.

    Science.gov (United States)

    Ölçeroğlu, Emre; McCarthy, Matthew

    2016-03-02

    Superhydrophobic surfaces enhance condensation by inhibiting the formation of an insulating liquid layer. While this produces efficient heat transfer at low supersaturations, superhydrophobicity has been shown to break down at increased supersaturations. As heat transfer increases, the random distribution and high density of nucleation sites produces pinned droplets, which lead to uncontrollable flooding. In this work, engineered variations in wettability are used to promote the self-organization of microscale droplets, which is shown to effectively delay flooding. Virus-templated superhydrophobic surfaces are patterned with an array of superhydrophilic islands designed to minimize surface adhesion while promoting spatial order. By use of optical and electron microscopy, the surfaces are optimized and characterized during condensation. Mixed wettability imparts spatial order not only through preferential nucleation but more importantly through the self-organization of coalescing droplets at high supersaturations. The self-organization of microscale droplets (diameters of 1 mm) on the surface. As heat transfer increases, the surfaces transition from jumping-mode to shedding-mode removal with no flooding. This demonstrates the ability to engineer surfaces to resist flooding and can act as the basis for developing robust superhydrophobic surfaces for condensation applications.

  15. Application of surface analytical methods for hazardous situation in the Adriatic Sea: monitoring of organic matter dynamics and oil pollution

    Science.gov (United States)

    Pletikapić, Galja; Ivošević DeNardis, Nadica

    2017-01-01

    Surface analytical methods are applied to examine the environmental status of seawaters. The present overview emphasizes advantages of combining surface analytical methods, applied to a hazardous situation in the Adriatic Sea, such as monitoring of the first aggregation phases of dissolved organic matter in order to potentially predict the massive mucilage formation and testing of oil spill cleanup. Such an approach, based on fast and direct characterization of organic matter and its high-resolution visualization, sets a continuous-scale description of organic matter from micro- to nanometre scales. Electrochemical method of chronoamperometry at the dropping mercury electrode meets the requirements for monitoring purposes due to the simple and fast analysis of a large number of natural seawater samples enabling simultaneous differentiation of organic constituents. In contrast, atomic force microscopy allows direct visualization of biotic and abiotic particles and provides an insight into structural organization of marine organic matter at micro- and nanometre scales. In the future, merging data at different spatial scales, taking into account experimental input on micrometre scale, observations on metre scale and modelling on kilometre scale, will be important for developing sophisticated technological platforms for knowledge transfer, reports and maps applicable for the marine environmental protection and management of the coastal area, especially for tourism, fishery and cruiser trafficking.

  16. Biomimetic ultra-bubble-repellent surfaces based on a self-organized honeycomb film.

    Science.gov (United States)

    Kamei, Jun; Saito, Yuta; Yabu, Hiroshi

    2014-12-02

    The adhesion of bubbles underwater remains the greatest cause of malfunctions in applications such as microfluidics, medical devices and heat exchangers. There is therefore an emerging need for ultra-bubble-repellent surfaces. Inspired by fish scales, which show high bubble repellency due to their hydrophilic nature and surface microstructures, we propose a novel method for preparing ultra-bubble-repellent surfaces by the hydrophilic treatment of self-organized microstructures. When in contact with air bubbles underwater, the artificial hydrophilic microstructured surfaces had a higher contact angle and a lower adhesion force than a flat surface. The mechanism leading to these properties is also investigated. Our method for the fabrication of ultra-bubble-repellent, hydrophilic, microstructured surfaces is simple and cost-effective, opening the way for its application in artificial devices, such as the inner surfaces of tubes, medical devices, and heat exchangers.

  17. Modelling global fresh surface water temperature

    NARCIS (Netherlands)

    Beek, L.P.H. van; Eikelboom, T.; Vliet, M.T.H. van; Bierkens, M.F.P.

    2011-01-01

    Temperature directly determines a range of water physical properties including vapour pressure, surface tension, density and viscosity, and the solubility of oxygen and other gases. Indirectly water temperature acts as a strong control on fresh water biogeochemistry, influencing sediment

  18. Modelling global fresh surface water temperature

    NARCIS (Netherlands)

    Beek, L.P.H. van; Eikelboom, T.; Vliet, M.T.H. van; Bierkens, M.F.P.

    2011-01-01

    Temperature directly determines a range of water physical properties including vapour pressure, surface tension, density and viscosity, and the solubility of oxygen and other gases. Indirectly water temperature acts as a strong control on fresh water biogeochemistry, influencing sediment concentrati

  19. Self-organization of bimetallic PdAu nanoparticles on SiO{sub 2} surface

    Energy Technology Data Exchange (ETDEWEB)

    Ruffino, F., E-mail: francesco.ruffino@ct.infn.it; Grimaldi, M. G. [Universita di Catania, Dipartimento di Fisica e Astronomia (Italy)

    2011-06-15

    Bimetallic PdAu nanoparticles on SiO{sub 2} substrate were produced by a sequential room-temperature sputtering deposition method. By the atomic force microscopy technique we studied the nanoparticles self-organization mechanisms in various conditions. First, Pd nucleation and growth proceeds at the substrate defects and the Pd nanoparticles density increase rapidly. During the second sputtering deposition, Au atoms adsorb on the SiO{sub 2} and diffuse toward Pd nanoparticles without forming new nuclei. The Au atoms are trapped by the preformed Pd nanoparticles, forming PdAu bimetallic nanoparticles which size increases. Furthermore, fixing the amount of deposited Pd and increasing the amount of deposited Au, we analyzed the evolution of the PdAu film surface morphology: we observe that the PdAu grows initially as three-dimensional islands; then the PdAu film morphology evolves from compact three-dimensional islands to partially coalesced worm-like structures, followed by a percolation morphology and finally to a continuous and rough film. The application of the interrupted coalescence model allowed us to evaluate the critical mean island diameter R{sub c} Almost-Equal-To 2.8 nm for the partial coalescence process. The application of the dynamic scaling theory of growing interfaces allowed us to evaluate the dynamic growth exponent {beta} = 0.21 {+-} 0.01 from the evolution of the film surface roughness. Finally, fixing the amount of deposited Pd and Au we studied the self-organization mechanism of the PdAu nanoparticles induced by thermal processes performed in the 973-1173 K temperature range. The observed kinetic growth mechanism is consistent with a surface diffusion-limited ripening of the nanoparticles with a temperature-dependent growth exponent. The dependence of the growth exponent on the temperature is supposed to be linked to the variation with the temperature of the characteristics of the PdAu alloy. The activation energy for the surface diffusion

  20. Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

    Science.gov (United States)

    Rutledge, Sharon K.; Banks, Bruce A.; Cales, Michael

    1994-01-01

    Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

  1. Bi-Spectrum Scattering Model for Dielectric Randomly Rough Surface

    Institute of Scientific and Technical Information of China (English)

    刘宁; 李宗谦

    2003-01-01

    The bistatic scattering model is offen used for remote microwave sensing. The bi-spectrum model (BSM) for conducting surfaces was used to develop a scattering model for dielectric randomly rough surfaces to estimate their bistatic scattering coefficients. The model for dielectric rough surfaces differs from the BSM for a conducting surface by including Fresnell reflection and transmission from dielectric rough surfaces. The bistatic scattering coefficients were defined to satisfy the reciprocal theorem. Values calculated using the BSM for dielectric randomly rough surfaces compare well with those of the integral equation model (IEM) and with experimental data, showing that the BSM accuracy is acceptable and its range of validity is similar to that of IEM while the BSM expression is simpler than that of IEM.

  2. Bi-Spectrum Scattering Model for Conducting Randomly Rough Surface

    Institute of Scientific and Technical Information of China (English)

    刘宁; 李宗谦

    2002-01-01

    A scattering model is developed to predict the scattering coefficient of a conducting randomly rough surface by analyzing the randomly rough surface in the spectral domain using the bi-spectrum method. For common randomly rough surfaces without obvious two-scale characteristics, a scale-compression filter can divide the auto-correlation spectrum into two parts with different correlation lengths. The Kirchhoff approximation and the small perturbation method are used to obtain the surface field, then a bistatic scattering model, the bi-spectrum model (BSM), is used to derive an explicit expression from the surface field. Examples using the integral equation model (IEM), finite difference of the time domain (FDTD) method, and BSM show that the BSM accuracy is acceptable and its range of validity is similar to IEM. BSM can also be extended to a scattering model for dielectric randomly rough surfaces.

  3. Scaling of organ subunits in adult mammals and birds: a model.

    Science.gov (United States)

    Prothero, J

    1996-02-01

    Members of one class of organs--including kidney and lung--consist chiefly of repeating units, or subunits, similar in size and shape. Across species, both the number and size of repeating units may increase with increasing organ size. A simple model is proposed, relating the scaling of unit-size and unit-number to that of organ volume. The model makes three structural assumptions, the crucial one, biologically speaking, being that the numerical density of repeating units scales as does organ surface-to-volume ratio. Data were collected from the literature bearing on the number, diameter, total surface area and total volume of such repeating units (i.e., alveoli, air capillaries, renal tubules and glomeruli), for avian and mammalian lung and for mammalian kidney, each as a function of organ size. These data, after log-log transformation, were submitted to standard linear least squares regression analysis. The resultant slopes for nine different regression lines are in good agreement with the model predictions. This finding suggests, surprisingly, that organ scale-up, at least for selected organs, expressed in terms of repeating units, as a function of organ volume, in mammals and birds, and conceivably in other phyla, may be based on a small number of elementary structural principles.

  4. Studying the role of common membrane surface functionalities on adsorption and cleaning of organic foulants using QCM-D.

    Science.gov (United States)

    Contreras, Alison E; Steiner, Zvi; Miao, Jing; Kasher, Roni; Li, Qilin

    2011-08-01

    Adsorption of organic foulants on nanofiltration (NF) and reverse osmosis (RO) membrane surfaces strongly affects subsequent fouling behavior by modifying the membrane surface. In this study, impact on organic foulant adsorption of specific chemistries including those in commercial thin-film composite membranes was investigated using self-assembled monolayers with seven different ending chemical functionalities (-CH(3), -O-phenyl, -NH(2), ethylene-glycol, -COOH, -CONH(2), and -OH). Adsorption and cleaning of protein (bovine serum albumin) and polysaccharide (sodium alginate) model foulants in two solution conditions were measured using quartz crystal microbalance with dissipation monitoring, and were found to strongly depend on surface functionality. Alginate adsorption correlated with surface hydrophobicity as measured by water contact angle in air; however, adsorption of BSA on hydrophilic -COOH, -NH(2), and -CONH(2) surfaces was high and dominated by hydrogen bond formation and electrostatic attraction. Adsorption of both BSA and alginate was the fastest on -COOH, and adsorption on -NH(2) and -CONH(2) was difficult to remove by surfactant cleaning. BSA adsorption kinetics was shown to be markedly faster than that of alginate, suggesting its importance in the formation of the conditioning layer. Surface modification to render -OH or ethylene-glycol functionalities are expected to reduce membrane fouling.

  5. Modeling surface growth of Escherichia coli on agar plates.

    Science.gov (United States)

    Fujikawa, Hiroshi; Morozumi, Satoshi

    2005-12-01

    Surface growth of Escherichia coli cells on a membrane filter placed on a nutrient agar plate under various conditions was studied with a mathematical model. The surface growth of bacterial cells showed a sigmoidal curve with time on a semilogarithmic plot. To describe it, a new logistic model that we presented earlier (H. Fujikawa et al., Food Microbiol. 21:501-509, 2004) was modified. Growth curves at various constant temperatures (10 to 34 degrees C) were successfully described with the modified model (model III). Model III gave better predictions of the rate constant of growth and the lag period than a modified Gompertz model and the Baranyi model. Using the parameter values of model III at the constant temperatures, surface growth at various temperatures was successfully predicted. Surface growth curves at various initial cell numbers were also sigmoidal and converged to the same maximum cell numbers at the stationary phase. Surface growth curves at various nutrient levels were also sigmoidal. The maximum cell number and the rate of growth were lower as the nutrient level decreased. The surface growth curve was the same as that in a liquid, except for the large curvature at the deceleration period. These curves were also well described with model III. The pattern of increase in the ATP content of cells grown on a surface was sigmoidal, similar to that for cell growth. We discovered several characteristics of the surface growth of bacterial cells under various growth conditions and examined the applicability of our model to describe these growth curves.

  6. In Situ Detection of Organic Molecules on the Martian Surface With the Mars Organic Molecule Analyzer (MOMA) on Exomars 2018

    Science.gov (United States)

    Li, Xiang; Brinckerhoff, William B.; Pinnick, Veronica T; van Amerom, Friso H. W.; Danell, Ryan M.; Arevalo, Ricardo D., Jr.; Getty, Stephanie; Mahaffy, Paul R.

    2015-01-01

    The Mars Organic Molecule Analyzer (MOMA) investigation on the 2018 ExoMars rover will examine the chemical composition of samples acquired from depths of up to two meters below the martian surface, where organics may be protected from radiative and oxidative degradation. The MOMA instrument is centered around a miniaturized linear ion trap (LIT) that facilitates two modes of operation: i) pyrolysisgas chromatography mass spectrometry (pyrGC-MS); and, ii) laser desorptionionization mass spectrometry (LDI-MS) at ambient Mars pressures. The LIT also enables the structural characterization of complex molecules via complementary analytical capabilities, such as multi-frequency waveforms (i.e., SWIFT) and tandem mass spectrometry (MSMS). When combined with the complement of instruments in the rovers Pasteur Payload, MOMA has the potential to reveal the presence of a wide range of organics preserved in a variety of mineralogical environments, and to begin to understand the structural character and potential origin of those compounds.

  7. Mapping Surface Soil Organic Carbon for Crop Fields with Remote Sensing

    Science.gov (United States)

    Chen, Feng; Kissel, David E.; West, Larry T.; Rickman, Doug; Luvall, J. C.; Adkins, Wayne

    2004-01-01

    The organic C concentration of surface soil can be used in agricultural fields to vary crop production inputs. Organic C is often highly spatially variable, so that maps of soil organic C can be used to vary crop production inputs using precision farming technology. The objective of this research was to demonstrate the feasibility of mapping soil organic C on three fields, using remotely sensed images of the fields with a bare surface. Enough soil samples covering the range in soil organic C must be taken from each field to develop a satisfactory relationship between soil organic C content and image reflectance values. The number of soil samples analyzed in the three fields varied from 22 to 26. The regression equations differed between fields, but gave highly significant relationships with R2 values of 0.93, 0.95, and 0.89 for the three fields. A comparison of predicted and measured values of soil organic C for an independent set of 2 soil samples taken on one of the fields gave highly satisfactory results, with a comparison equation of % organic C measured + 1.02% organic C predicted, with r2 = 0.87.

  8. Saccharomyces cerevisiae as a model organism: a comparative study.

    Directory of Open Access Journals (Sweden)

    Hiren Karathia

    Full Text Available BACKGROUND: Model organisms are used for research because they provide a framework on which to develop and optimize methods that facilitate and standardize analysis. Such organisms should be representative of the living beings for which they are to serve as proxy. However, in practice, a model organism is often selected ad hoc, and without considering its representativeness, because a systematic and rational method to include this consideration in the selection process is still lacking. METHODOLOGY/PRINCIPAL FINDINGS: In this work we propose such a method and apply it in a pilot study of strengths and limitations of Saccharomyces cerevisiae as a model organism. The method relies on the functional classification of proteins into different biological pathways and processes and on full proteome comparisons between the putative model organism and other organisms for which we would like to extrapolate results. Here we compare S. cerevisiae to 704 other organisms from various phyla. For each organism, our results identify the pathways and processes for which S. cerevisiae is predicted to be a good model to extrapolate from. We find that animals in general and Homo sapiens in particular are some of the non-fungal organisms for which S. cerevisiae is likely to be a good model in which to study a significant fraction of common biological processes. We validate our approach by correctly predicting which organisms are phenotypically more distant from S. cerevisiae with respect to several different biological processes. CONCLUSIONS/SIGNIFICANCE: The method we propose could be used to choose appropriate substitute model organisms for the study of biological processes in other species that are harder to study. For example, one could identify appropriate models to study either pathologies in humans or specific biological processes in species with a long development time, such as plants.

  9. MODEL OF LEARNING ORGANIZATION IN BROADCASTING ORGANIZATION OF ISLAMIC REPUBLIC OF IRAN

    Directory of Open Access Journals (Sweden)

    Reza Najafbagy

    2010-11-01

    Full Text Available This article tries to present a model of learning organization for Iran Broadcasting Organization which is under the management of the spiritual leader of Iran. The study is based on characteristics of Peter Senge’s original learning organization namely, personal stery, mental models, shared vision, team learning and systems thinking. The methodology was a survey research employed questionnaire among sample employees and managers of the Organization.Findings showed that the Organization is fairly far from an ffective learning organization.Moreover, it seems that employees’ performance in team learning and changes in mental models are more satisfactory than managers. Regarding other characteristics of learning organizations, there are similarities in learning attempts by employees and managers. The rganization lacks organizational vision, and consequently there is no shared vision in the Organization. It also is in need of organizational culture. As a kind of state-owned organization, there s no need of financial support which affect the need for learning organization. It also does not face the threat of sustainabilitybecause there is no competitive organization.Findings also show that IBO need a fundamental change in its rganizational learning process. In this context, the general idea is to unfreeze the mindset of leadership of IBO and creating a visionand organizational culture based on learning and staff development. Then gradually through incremental effective change and continual organizational learning process in dividual, team and organization levels engage in development and reinforcement of skills of personal mastery, mental models, shared vision, team learning and systems thinking, should lead IBO to learning organization.

  10. Integrated modelling of two xenobiotic organic compounds

    DEFF Research Database (Denmark)

    Lindblom, Erik Ulfson; Gernaey, K.V.; Henze, Mogens

    2006-01-01

    compounds, is carried out. Sorption and specific biological degradation processes are integrated with standardised water process models to model the fate of both compounds. Simulated mass flows of the two compounds during one dry weather day and one wet weather day are compared for realistic influent flow...... rate and concentration profiles. The wet weather day induces resuspension of stored sediments, which increases the pollutant load on the downstream system. The potential of the model to elucidate important phenomena related to origin and fate of the model compounds is demonstrated....

  11. Technical note: Evaluation of three machine learning models for surface ocean CO2 mapping

    Science.gov (United States)

    Zeng, Jiye; Matsunaga, Tsuneo; Saigusa, Nobuko; Shirai, Tomoko; Nakaoka, Shin-ichiro; Tan, Zheng-Hong

    2017-04-01

    Reconstructing surface ocean CO2 from scarce measurements plays an important role in estimating oceanic CO2 uptake. There are varying degrees of differences among the 14 models included in the Surface Ocean CO2 Mapping (SOCOM) inter-comparison initiative, in which five models used neural networks. This investigation evaluates two neural networks used in SOCOM, self-organizing maps and feedforward neural networks, and introduces a machine learning model called a support vector machine for ocean CO2 mapping. The technique note provides a practical guide to selecting the models.

  12. Modeling biogenic and anthropogenic secondary organic aerosol in China

    Science.gov (United States)

    Hu, Jianlin; Wang, Peng; Ying, Qi; Zhang, Hongliang; Chen, Jianjun; Ge, Xinlei; Li, Xinghua; Jiang, Jingkun; Wang, Shuxiao; Zhang, Jie; Zhao, Yu; Zhang, Yingyi

    2017-01-01

    A revised Community Multi-scale Air Quality (CMAQ) model with updated secondary organic aerosol (SOA) yields and a more detailed description of SOA formation from isoprene oxidation was applied to study the spatial and temporal distribution of SOA in China in the entire year of 2013. Predicted organic carbon (OC), elemental carbon and volatile organic compounds agreed favorably with observations at several urban areas, although the high OC concentrations in wintertime in Beijing were under-predicted. Predicted summer SOA was generally higher (10-15 µg m-3) due to large contributions of isoprene (country average, 61 %), although the relative importance varies in different regions. Winter SOA was slightly lower and was mostly due to emissions of alkane and aromatic compounds (51 %). Contributions of monoterpene SOA was relatively constant (8-10 %). Overall, biogenic SOA accounted for approximately 75 % of total SOA in summer, 50-60 % in autumn and spring, and 24 % in winter. The Sichuan Basin had the highest predicted SOA concentrations in the country in all seasons, with hourly concentrations up to 50 µg m-3. Approximately half of the SOA in all seasons was due to the traditional equilibrium partitioning of semivolatile components followed by oligomerization, while the remaining SOA was mainly due to reactive surface uptake of isoprene epoxide (5-14 %), glyoxal (14-25 %) and methylglyoxal (23-28 %). Sensitivity analyses showed that formation of SOA from biogenic emissions was significantly enhanced due to anthropogenic emissions. Removing all anthropogenic emissions while keeping the biogenic emissions unchanged led to total SOA concentrations of less than 1 µg m-3, which suggests that manmade emissions facilitated biogenic SOA formation and controlling anthropogenic emissions would result in reduction of both anthropogenic and biogenic SOA.

  13. Protein analysis in dissolved organic matter: What proteins from organic debris, soil leachate and surface water can tell us - a perspective

    Directory of Open Access Journals (Sweden)

    W. X. Schulze

    2005-01-01

    Full Text Available Mass spectrometry based analysis of proteins is widely used to study cellular processes in model organisms. However, it has not yet routinely been applied in environmental research. Based on observations that protein can readily be detected as a component of dissolved organic matter (DOM, this article gives an example about the possible use of protein analysis in ecology and environmental sciences focusing on different terrestrial ecosystems. At this stage, there are two areas of interest: (1 the identification of phylogenetic groups contributing to the environmental protein pool, and (2 identification of the organismic origin of specific enzymes that are important for ecosystem processes. In this paper, mass spectrometric protein analysis was applied to identify proteins from decomposing plant material and DOM of soil leachates and surface water samples derived from different environments. It is concluded, that mass spectrometric protein analysis is capable of distinguishing phylogenetic origin of proteins from litter protein extracts, leachates of different soil horizons, and from various sources of terrestrial surface water. Current limitation is imposed by the limited knowledge of complete genomes of soil organisms. The protein analysis allows to relate protein presence to biogeochemical processes, and to identify the source organisms for specific active enzymes. Further applications, such as in pollution research are conceivable. In summary, the analysis of proteins opens a new area of research between the fields of microbiology and biogeochemistry.

  14. Organic fouling behavior of superhydrophilic polyvinylidene fluoride (PVDF) ultrafiltration membranes functionalized with surface-tailored nanoparticles: Implications for organic fouling in membrane bioreactors

    KAUST Repository

    Liang, Shuai

    2014-08-01

    This study systematically investigates the organic fouling behavior of a superhydrophilic polyvinylidene fluoride (PVDF) ultrafiltration membrane functionalized via post-fabrication tethering of surface-tailored silica nanoparticles to poly(methacrylic acid)-grafted PVDF membrane surface. Sodium alginate (SA), Suwannee River natural organic matter (SRNOM), and bovine serum albumin (BSA) were used as model organic foulants to investigate the antifouling behavior of the superhydrophilic membrane with combined-fouling (mixture of foulants) and individual-fouling (single foulant) tests. A membrane bioreactor (MBR) plant supernatant was also used to verify the organic antifouling property of the superhydrophilic membrane under realistic conditions. Foulant size distributions and foulant-membrane interfacial forces were measured to interpret the observed membrane fouling behavior. Molecular weight cutoff measurements confirmed that membrane functionalization did not adversely affect the intrinsic membrane selectivity. Both filtration tests with the synthetic foulant-mixture solution (containing SA, SRNOM, and BSA) and MBR plant supernatant demonstrated the reliability and durability of the antifouling property of the superhydrophilic membrane. The conspicuous reduction in foulant-membrane interfacial forces for the functionalized membrane further verified the antifouling properties of the superhydrophilic membrane, suggesting great potential for applications in wastewater treatment. © 2014 Elsevier B.V.

  15. Protein analysis in dissolved organic matter: What proteins from organic debris, soil leachate and surface water can tell us - a perspective

    Science.gov (United States)

    Schulze, W. X.

    Mass spectrometry based analysis of proteins is widely used to study cellular processes in model organisms. However, it has not yet routinely been applied in environmental research. Based on observations that protein can readily be detected as a component of dissolved organic matter (DOM), this article gives an example about the possible use of protein analysis in ecology and environmental sciences focusing on different terrestrial ecosystems. At this stage, there are two areas of interest: (1) the identification of phylogenetic groups contributing to the environmental protein pool, and (2) identification of the organismic origin of specific enzymes that are important for ecosystem processes. In this paper, mass spectrometric protein analysis was applied to identify proteins from decomposing plant material and DOM of soil leachates and surface water samples derived from different environments. It is concluded, that mass spectrometric protein analysis is capable of distinguishing phylogenetic origin of proteins from litter protein extracts, leachates of different soil horizons, and from various sources of terrestrial surface water. Current limitation is imposed by the limited knowledge of complete genomes of soil organisms. The protein analysis allows to relate protein presence to biogeochemical processes, and to identify the source organisms for specific active enzymes. Further applications, such as in pollution research are conceivable. In summary, the analysis of proteins opens a new area of research between the fields of microbiology and biogeochemistry.

  16. Measuring Surface Diffusion of Organic Glasses Using Tobacco Mosaic Virus as Probe Nanoparticles

    Science.gov (United States)

    Zhang, Yue; Potter, Richard; Fakhraai, Zahra

    Recent studies have shown that diffusion on the surface of organic glasses can be many orders of magnitude faster than bulk diffusion, with lower activation barrier. Developing new probes that can readily measure the diffusion at the surface of an organic glass can help study the effect of chemical structure and molecule's size on the enhanced surface diffusion. In this study, surface diffusion coefficient of molecular glass (TPD) is measured using tobacco mosaic virus (TMV) as probe particles. TMV is placed on the surface of bulk TPD films. The evolution of the meniscus formed around TMV, driven by curvature gradient, is probed at various temperatures. TMV has a well-defined cylindrical shape, with a large aspect ratio (18 nm wide, 300 nm long). As such, the shape of the meniscus around the center of TMV is semi-one dimensional. Based on the self-similarity nature of surface diffusion flow in one dimension, the surface diffusion coefficient and its temperature dependence are measured. It is found that the surface diffusion is greatly enhanced and has weak temperature dependence compared to bulk counterpart, consistent with previous studies, showing that TMV probes serve as an efficient method of measuring surface diffusion. NSF-CAREER DMR-1350044.

  17. Evolutionary Model to Traditional Culture and Program Organization

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jing-xiao; JIN Wei-xing; YANG De-qin

    2006-01-01

    To study the relationship between the evolutions of Chinese Traditional Culture (CTC) and program organization, an outline of the CTC is generalized by reviewing literature, and which is also compartmentalized into two aspects according to economic philosophy views: traditional philosophy aspect and value judgment. Based on three dimensions, which are the philosophy aspect (P), program organization model (P), and value judgment from economic philosophy views (V), and this evolution sequence, the CTC's influence on the program organization model in the evolution is discussed; then the cultural spatial evolution model for program organization based on the three dimensions (PPV) is constructed. From analyzing the plane matrix of P-P and empirical investigating on the organizational model of construction enterprises, it is found that the ancient Chinese government organizational model still has prevailing influence on the modern program organizational model in China.

  18. Mathematical models of cell self-organization

    Directory of Open Access Journals (Sweden)

    Benoît Perthame

    2011-04-01

    More recently nonlinear hyperbolic and kinetic models also have been used to describe the phenomena at a smaller scale. We explain here some motivations for ‘microscopic’ descriptions, the mathematical difficulties arising in their analysis and how kinetic models can help in understanding the unity of these descriptions.

  19. Exploring Organic Mechanistic Puzzles with Molecular Modeling

    Science.gov (United States)

    Horowitz, Gail; Schwartz, Gary

    2004-01-01

    The molecular modeling was used to reinforce more general skills such as deducing and drawing reaction mechanisms, analyzing reaction kinetics and thermodynamics and drawing reaction coordinate energy diagrams. This modeling was done through the design of mechanistic puzzles, involving reactions not familiar to the students.

  20. Modeling Characteristics Of Surfaces For Radar Polarimetry

    Science.gov (United States)

    Van Zyl, Jakob J.; Zebker, Howard A.; Durden, Stephen L.

    1992-01-01

    Paper reviews mathematical models of polarimetric radar backscattering characteristics of various types of terrain; forests, grasslands, and lava fields. Represents approach to imaging radar polarimetry in which one accumulates models predicting realistic polarization signatures and represent distinct scattering processes, without attempting full vector solutions of Maxwell's equations in all cases. Idea to develop ability to invert models to identify unknown terrain depicted in polarimetric radar images. Describes models, major scattering characteristics predicted by models, and interpretation of characteristics in terms of dominant scattering mechanisms. Models predict realistic polarization signatures.

  1. Modeling And Analysis Of The Surface Roughness And Geometrical Error Using Taguchi And Response Surface Methodology

    Directory of Open Access Journals (Sweden)

    DR.S.C.JAYSWAL

    2011-07-01

    Full Text Available This experimental work presents a technique to determine the better surface quality by controlling the surface roughness and geometrical error. In machining operations, achieving desired surface quality features of the machined product is really a challenging job. Because, these quality features are highly correlated and areexpected to be influenced directly or indirectly by the direct effect of process parameters or their interactive effects. Thus The four input process parameters such as spindle speed, depth of cut, feed rate, and stepover have been selected to minimize the surface roughness and geometrical error simultaneously by using the robustdesign concept of Taguchi L9(34 method coupled with Response surface concept. Mathematical models for surface roughness and geometrical error were obtained from response surface analysis to predict values of surface roughness and geometrical error. S/N ratio and ANOVA analyses were also performed to obtain for significant parameters influencing surface roughness and geometrical error.

  2. Predicting climate change effects on surface soil organic carbon of Louisiana, USA.

    Science.gov (United States)

    Zhong, Biao; Xu, Yi Jun

    2014-10-01

    This study aimed to assess the degree of potential temperature and precipitation change as predicted by the HadCM3 (Hadley Centre Coupled Model, version 3) climate model for Louisiana, and to investigate the effects of potential climate change on surface soil organic carbon (SOC) across Louisiana using the Rothamsted Carbon Model (RothC) and GIS techniques at the watershed scale. Climate data sets at a grid cell of 0.5° × 0.5° for the entire state of Louisiana were collected from the HadCM3 model output for three climate change scenarios: B2, A2, and A1F1, that represent low, higher, and even higher greenhouse gas emissions, respectively. Geo-referenced datasets including USDA-NRCS Soil Geographic Database (STATSGO), USGS Land Cover Dataset (NLCD), and the Louisiana watershed boundary data were gathered for SOC calculation at the watershed scale. A soil carbon turnover model, RothC, was used to simulate monthly changes in SOC from 2001 to 2100 under the projected temperature and precipitation changes. The simulated SOC changes in 253 watersheds from three time periods, 2001-2010, 2041-2050, and 2091-2100, were tested for the influence of the land covers and emissions scenarios using SAS PROC GLIMMIX and PDMIX800 macro to separate Tukey-Kramer (p change from 30.7 t/ha in 2001 to 25.4, 26.6, and 27.0 t/ha in 2100, respectively. Annual SOC changes will be significantly different among the land cover classes including evergreen forest, mixed forest, deciduous forest, small grains, row crops, and pasture/hay (p < 0.0001), emissions scenarios (p < 0.0001), and their interactions (p < 0.0001).

  3. Risk Management Model in Surface Exploitation of Mineral Deposits

    Science.gov (United States)

    Stojanović, Cvjetko

    2016-06-01

    Risk management is an integrative part of all types of project management. One of the main tasks of pre-investment studies and other project documentation is the tendency to protect investment projects as much as possible against investment risks. Therefore, the provision and regulation of risk information ensure the identification of the probability of the emergence of adverse events, their forms, causes and consequences, and provides a timely measures of protection against risks. This means that risk management involves a set of management methods and techniques used to reduce the possibility of realizing the adverse events and consequences and thus increase the possibilities of achieving the planned results with minimal losses. Investment in mining projects are of capital importance because they are very complex projects, therefore being very risky, because of the influence of internal and external factors and limitations arising from the socio-economic environment. Due to the lack of a risk management system, numerous organizations worldwide have suffered significant financial losses. Therefore, it is necessary for any organization to establish a risk management system as a structural element of system management system as a whole. This paper presents an approach to a Risk management model in the project of opening a surface coal mine, developed based on studies of extensive scientific literature and personal experiences of the author, and which, with certain modifications, may find use for any investment project, both in the mining industry as well as in investment projects in other areas.

  4. Factorial Based Response Surface Modeling with Confidence Intervals for Optimizing Thermal Optical Transmission Analysis of Atmospheric Black Carbon

    Science.gov (United States)

    We demonstrate how thermal-optical transmission analysis (TOT) for refractory light-absorbing carbon in atmospheric particulate matter was optimized with empirical response surface modeling. TOT employs pyrolysis to distinguish the mass of black carbon (BC) from organic carbon (...

  5. Modelling Catalyst Surfaces Using DFT Cluster Calculations

    Directory of Open Access Journals (Sweden)

    Oliver Kröcher

    2009-09-01

    Full Text Available We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily demonstrated how such theoretical considerations can be combined with DRIFT and XPS results from experimental studies.

  6. Modelling catalyst surfaces using DFT cluster calculations.

    Science.gov (United States)

    Czekaj, Izabela; Wambach, Jörg; Kröcher, Oliver

    2009-11-20

    We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), gamma-Al(2)O(3), V(2)O(5)-WO(3)-TiO(2) and Ni/Al(2)O(3). Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily demonstrated how such theoretical considerations can be combined with DRIFT and XPS results from experimental studies.

  7. A TECHNIQUE OF DIGITAL SURFACE MODEL GENERATION

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    It is usually a time-consuming process to real-time set up 3D digital surface mo del(DSM) of an object with complex sur face.On the basis of the architectural survey proje ct of“Chilin Nunnery Reconstruction",this paper investigates an easy and feasi ble way,that is,on project site,applying digital close range photogrammetry an d CAD technique to establish the DSM for simulating ancient architectures with c omplex surface.The method has been proved very effective in practice.

  8. Review of free-surface MHD experiments and modeling.

    Energy Technology Data Exchange (ETDEWEB)

    Molokov, S.; Reed, C. B.

    2000-06-02

    This review paper was prepared to survey the present status of analytical and experimental work in the area of free surface MHD and thus provide a well informed starting point for further work by the Advanced Limiter-diverter Plasma-facing Systems (ALPS) program. ALPS were initiated to evaluate the potential for improved performance and lifetime for plasma-facing systems. The main goal of the program is to demonstrate the advantages of advanced limiter/diverter systems over conventional systems in terms of power density capability, component lifetime, and power conversion efficiency, while providing for safe operation and minimizing impurity concerns for the plasma. Most of the work to date has been applied to free surface liquids. A multi-disciplinary team from several institutions has been organized to address the key issues associated with these systems. The main performance goals for advanced limiters and diverters are a peak heat flux of >50 MW/m{sup 2}, elimination of a lifetime limit for erosion, and the ability to extract useful heat at high power conversion efficiency ({approximately}40%). The evaluation of various options is being conducted through a combination of laboratory experiments, modeling of key processes, and conceptual design studies.

  9. Review of free-surface MHD experiments and modeling.

    Energy Technology Data Exchange (ETDEWEB)

    Molokov, S.; Reed, C. B.

    2000-06-02

    This review paper was prepared to survey the present status of analytical and experimental work in the area of free surface MHD and thus provide a well informed starting point for further work by the Advanced Limiter-diverter Plasma-facing Systems (ALPS) program. ALPS were initiated to evaluate the potential for improved performance and lifetime for plasma-facing systems. The main goal of the program is to demonstrate the advantages of advanced limiter/diverter systems over conventional systems in terms of power density capability, component lifetime, and power conversion efficiency, while providing for safe operation and minimizing impurity concerns for the plasma. Most of the work to date has been applied to free surface liquids. A multi-disciplinary team from several institutions has been organized to address the key issues associated with these systems. The main performance goals for advanced limiters and diverters are a peak heat flux of >50 MW/m{sup 2}, elimination of a lifetime limit for erosion, and the ability to extract useful heat at high power conversion efficiency ({approximately}40%). The evaluation of various options is being conducted through a combination of laboratory experiments, modeling of key processes, and conceptual design studies.

  10. [Models of the organization of neonatal screening].

    Science.gov (United States)

    Cassio, A; Piazzi, S; Colli, C; Balsamo, A; Bozza, D; Salardi, S; Sprovieri, G; Cacciari, E

    1994-01-01

    The authors evaluate the different organizational strategies of a congenital hypothyroidism screening program. Positive and negative aspects of laboratory screening tests (TSH only, T4-supplemental TSH, TSH and T4), organization strategies (centralization or decentralization), recall and first follow-up criteria are examined. The authors consider that the necessity for an early diagnostic confirmation can be associated with a precise etiologic diagnosis and an evaluation of the prenatal severity of congenital hypothyroidism factors. Some European and North-American experiences are compared with the activity of a regional Italian screening center.

  11. Dissolved organic matter in sea spray: a transfer study from marine surface water to aerosols

    Science.gov (United States)

    Schmitt-Kopplin, P.; Liger-Belair, G.; Koch, B. P.; Flerus, R.; Kattner, G.; Harir, M.; Kanawati, B.; Lucio, M.; Tziotis, D.; Hertkorn, N.; Gebefügi, I.

    2012-04-01

    Atmospheric aerosols impose direct and indirect effects on the climate system, for example, by absorption of radiation in relation to cloud droplets size, on chemical and organic composition and cloud dynamics. The first step in the formation of Organic primary aerosols, i.e. the transfer of dissolved organic matter from the marine surface into the atmosphere, was studied. We present a molecular level description of this phenomenon using the high resolution analytical tools of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) and nuclear magnetic resonance spectroscopy (NMR). Our experiments confirm the chemoselective transfer of natural organic molecules, especially of aliphatic compounds from the surface water into the atmosphere via bubble bursting processes. Transfer from marine surface water to the atmosphere involves a chemical gradient governed by the physicochemical properties of the involved molecules when comparing elemental compositions and differentiating CHO, CHNO, CHOS and CHNOS bearing compounds. Typical chemical fingerprints of compounds enriched in the aerosol phase were CHO and CHOS molecular series, smaller molecules of higher aliphaticity and lower oxygen content, and typical surfactants. A non-targeted metabolomics analysis demonstrated that many of these molecules corresponded to homologous series of oxo-, hydroxy-, methoxy-, branched fatty acids and mono-, di- and tricarboxylic acids as well as monoterpenes and sugars. These surface active biomolecules were preferentially transferred from surface water into the atmosphere via bubble bursting processes to form a significant fraction of primary organic aerosols. This way of sea spray production leaves a selective biological signature of the surface water in the corresponding aerosol that may be transported into higher altitudes up to the lower atmosphere, thus contributing to the formation of secondary organic aerosol on a global scale or transported laterally with

  12. Trap healing and ultralow-noise Hall effect at the surface of organic semiconductors.

    Science.gov (United States)

    Lee, B; Chen, Y; Fu, D; Yi, H T; Czelen, K; Najafov, H; Podzorov, V

    2013-12-01

    Fundamental studies of intrinsic charge transport properties of organic semiconductors are often hindered by charge traps associated with static disorder present even in optimized single-crystal devices. Here, we report a method of surface functionalization using an inert non-conjugated polymer, perfluoropolyether (PFPE), deposited at the surface of organic molecular crystals, which results in accumulation of mobile holes and a 'trap healing' effect at the crystal/PFPE interface. As a consequence, a remarkable ultralow-noise, trp-free conduction regime characterized by intrinsic mobility and transport anisotropy emerges in organic single crystals, and Hall effect measurements with an unprecedented signal-to-noise ratio are demonstrated. This general method to convert trap-dominated organic semiconductors to intrinsic systems may enable the determination of intrinsic transport parameters with high accuracy and make Hall effect measurements in molecular crystals ubiquitous.

  13. Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

    Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

  14. Emissivity as a Function of Surface Roughness: A Computer Model.

    Science.gov (United States)

    1986-08-29

    dependance on surface roughness sheds some light on ship wake measurements (8] , and corrects some of the analysis of spatial sea surface temperature...variation recently reported in (6) . The wind wave spectral dependance of surface emissivity also indicates that shorter wavelengths, such as...definition, a power spectrum contains no phase dependance . Therefore, in order to create a reasonable model of the surface elevation, we assume that the

  15. Modeling organic aerosols during MILAGRO: importance of biogenic secondary organic aerosols

    Directory of Open Access Journals (Sweden)

    A. Hodzic

    2009-09-01

    Full Text Available The meso-scale chemistry-transport model CHIMERE is used to assess our understanding of major sources and formation processes leading to a fairly large amount of organic aerosols – OA, including primary OA (POA and secondary OA (SOA – observed in Mexico City during the MILAGRO field project (March 2006. Chemical analyses of submicron aerosols from aerosol mass spectrometers (AMS indicate that organic particles found in the Mexico City basin contain a large fraction of oxygenated organic species (OOA which have strong correspondence with SOA, and that their production actively continues downwind of the city. The SOA formation is modeled here by the one-step oxidation of anthropogenic (i.e. aromatics, alkanes, biogenic (i.e. monoterpenes and isoprene, and biomass-burning SOA precursors and their partitioning into both organic and aqueous phases. Conservative assumptions are made for uncertain parameters to maximize the amount of SOA produced by the model. The near-surface model evaluation shows that predicted OA correlates reasonably well with measurements during the campaign, however it remains a factor of 2 lower than the measured total OA. Fairly good agreement is found between predicted and observed POA within the city suggesting that anthropogenic and biomass burning emissions are reasonably captured. Consistent with previous studies in Mexico City, large discrepancies are encountered for SOA, with a factor of 2–10 model underestimate. When only anthropogenic SOA precursors were considered, the model was able to reproduce within a factor of two the sharp increase in OOA concentrations during the late morning at both urban and near-urban locations but the discrepancy increases rapidly later in the day, consistent with previous results, and is especially obvious when the column-integrated SOA mass is considered instead of the surface concentration. The increase in the missing SOA mass in the afternoon coincides with the sharp drop in POA

  16. Radiative Transfer Model for Contaminated Rough Surfaces

    Science.gov (United States)

    2013-02-01

    plot of Figure 8 shows three sharp spectral features (in the LWIR region) that were used for calibration . 1000 1500 2000 2500 3000 3500 0 0.1 0.2...transfer, reflectance, rough surface, BRDF, Kramers-Kronig, penetration depth, fill factor, infrared, LWIR , MWIR, absorption coefficient, scattering...and the calibrated α are plotted in red, and green, respectively

  17. Modelling Surface Finish in WEDM using RSM

    Directory of Open Access Journals (Sweden)

    Amit Joshi

    2013-12-01

    Full Text Available Wire electrical discharge machining (WEDM is a specialized thermal machining process capable of accurately machining parts with varying hardness or complex shapes, which have sharp edges that are very difficult to be machined by the conventional machining processes. This practical technology of the WEDM process is based on the conventional EDM sparking phenomenon utilizing the widely accepted non-contact technique of material removal. Since the introduction of the process, WEDM has evolved from a simple means of making tools and dies to the best alternative of producing micro-scale parts with the highest degree of dimensional accuracy and surface finish quality. The effect of various parameters of WEDM like pulse on time (TON, pulse off time (TOFF, gap voltage (SV have been investigated to reveal their impact on output parameter i.e., surface roughness of high carbon and high chromium steel using response surface methodology. Experimental plan is performed by standard RSM design called a BOX-BEHKEN DESIGN. The optimal set of process parameter has also been predicted to maximize the surface finish.

  18. The organic surface of 5145 Pholus: Constraints set by scattering theory

    Science.gov (United States)

    Wilson, Peter D.; Sagan, Carl; Thompson, W. Reid

    1994-01-01

    No known body in the Solar System has a spectrum redder than that of object 5145 Pholus. We use Hapke scattering theory and optical constants measured in this laboratory to examine the ability of mixtures of a number of organic solids and ices to reproduce the observed spectrum and phase variation. The primary materials considered are poly-HCN, kerogen, Murchison organic extract, Titan tholin, ice tholin, and water ice. In a computer grid search of over 10 million models, we find an intraparticle mixture of 15% Titan tholin, 10% poly-HCN, and 75% water ice with 10-micrometers particles to provide an excellent fit. Replacing water ice with ammonia ice improves the fits significantly while using a pure hydrocarbon tholin, Tholin alpha, instead of Titan tholin makes only modest improvements. All acceptable fits require Titan tholin or some comparable material to provide the steep slope in the visible, and poly-HCN or some comparable material to provide strong absorption in the near-infrared. A pure Titan tholin surface with 16-micrometers particles, as well as all acceptable Pholus models, fit the present spectrophotometric data for the transplutonian object 1992 QB(sub 1). The feasibility of gas-phase chemistry to generate material like Titan tholin on such small objects is examined. An irradiated transient atmosphere arising from sublimating ices may generate at most a few centimeters of tholin over the lifetime of the Solar System, but this is insignificant compared to the expected lag deposit of primordial contaminants left behind by the sublimating ice. Irradiation of subsurface N2/CH4 or NH3/CH4 ice by cosmic rays may generate approximately 20 cm of tholin in the upper 10 m of regolith in the same time scale but the identity of this tholin to its gas-phase equivalent has not been demonstrated.

  19. Distinct roles for dystroglycan, beta1 integrin and perlecan in cell surface laminin organization

    DEFF Research Database (Denmark)

    Henry, M D; Satz, J S; Brakebusch, C

    2001-01-01

    Dystroglycan (DG) is a cell surface receptor for several extracellular matrix (ECM) molecules including laminins, agrin and perlecan. Recent data indicate that DG function is required for the formation of basement membranes in early development and the organization of laminin on the cell surface....... Here we show that DG-mediated laminin clustering on mouse embryonic stem (ES) cells is a dynamic process in which clusters are consolidated over time into increasingly more complex structures. Utilizing various null-mutant ES cell lines, we define roles for other molecules in this process. In beta1...... integrin-deficient ES cells, laminin-1 binds to the cell surface, but fails to organize into more morphologically complex structures. This result indicates that beta1 integrin function is required after DG function in the cell surface-mediated laminin assembly process. In perlecan-deficient ES cells...

  20. Model for the Evolving Bed Surface around an Offshore Monopile

    DEFF Research Database (Denmark)

    Hartvig, Peres Akrawi

    2012-01-01

    This paper presents a model for the bed surface around an offshore monopile. The model has been designed from measured laboratory bed surfaces and is shown to reproduce these satisfactorily for both scouring and backfilling. The local rate of the bed elevation is assumed to satisfy a certain gene...

  1. A scattering model for surface-textured thin films

    NARCIS (Netherlands)

    Jäger, K.; Zeman, M.

    2009-01-01

    We present a mathematical model that relates the surface morphology of randomly surface-textured thin films with the intensity distribution of scattered light. The model is based on the first order Born approximation [see e.g., M. Born and E. Wolf, Principles of Optics, 7th ed. (Cambridge University

  2. A scattering model for surface-textured thin films

    NARCIS (Netherlands)

    Jäger, K.; Zeman, M.

    2009-01-01

    We present a mathematical model that relates the surface morphology of randomly surface-textured thin films with the intensity distribution of scattered light. The model is based on the first order Born approximation [see e.g., M. Born and E. Wolf, Principles of Optics, 7th ed. (Cambridge University

  3. Modeling wind adjustment factor and midflame wind speed for Rothermel's surface fire spread model

    Science.gov (United States)

    Patricia L. Andrews

    2012-01-01

    Rothermel's surface fire spread model was developed to use a value for the wind speed that affects surface fire, called midflame wind speed. Models have been developed to adjust 20-ft wind speed to midflame wind speed for sheltered and unsheltered surface fuel. In this report, Wind Adjustment Factor (WAF) model equations are given, and the BehavePlus fire modeling...

  4. Comparing risk attitudes of organic and non-organic farmers with a Bayesian random coefficient model

    NARCIS (Netherlands)

    Gardebroek, C.

    2006-01-01

    Organic farming is usually considered to be more risky than conventional farming, but the risk aversion of organic farmers compared with that of conventional farmers has not been studied. Using a non-structural approach to risk estimation, a Bayesian random coefficient model is used to obtain indivi

  5. Implementation of submicrometric periodic surface structures toward improvement of organic-solar-cell performances

    Science.gov (United States)

    Cocoyer, C.; Rocha, L.; Sicot, L.; Geffroy, B.; de Bettignies, R.; Sentein, C.; Fiorini-Debuisschert, C.; Raimond, P.

    2006-03-01

    Submicrometric periodic patterning of an organic solar cell surface is investigated in order to optimize the photovoltaic conversion efficiency of the device. Patterning is achieved using a single-step all-optical technique based on photoinduced mass transport in azopolymer films. The polymer film with a structured surface is used as a substrate for an organic solar cell based on a copper phthalocyanine/C60 heterojunction. The effect of periodic patterning is investigated through the solar-cell optical-absorption properties and external quantum efficiency measurements. The possibility to increase the short circuit current density and the corresponding photovoltaic conversion efficiency is evidenced with one-dimensional periodic structures.

  6. Covalent organic polymer functionalization of activated carbon surfaces through acyl chloride for environmental clean-up

    DEFF Research Database (Denmark)

    Mines, Paul D.; Thirion, Damien; Uthuppu, Basil

    2017-01-01

    Nanoporous networks of covalent organic polymers (COPs) are successfully grafted on the surfaces of activated carbons, through a series of surface modification techniques, including acyl chloride formation by thionyl chloride. Hybrid composites of activated carbon functionalized with COPs exhibit...... a core-shell formation of COP material grafted to the outer layers of activated carbon. This general method brings features of both COPs and porous carbons together for target-specific environmental remediation applications, which was corroborated with successful adsorption tests for organic dyes...

  7. Nanoengineered surfaces for focal adhesion guidance trigger mesenchymal stem cell self-organization and tenogenesis.

    Science.gov (United States)

    Iannone, Maria; Ventre, Maurizio; Formisano, Lucia; Casalino, Laura; Patriarca, Eduardo J; Netti, Paolo A

    2015-03-11

    The initial conditions for morphogenesis trigger a cascade of events that ultimately dictate structure and functions of tissues and organs. Here we report that surface nanopatterning can control the initial assembly of focal adhesions, hence guiding human mesenchymal stem cells (hMSCs) through the process of self-organization and differentiation. This process self-sustains, leading to the development of macroscopic tissues with molecular profiles and microarchitecture reminiscent of embryonic tendons. Therefore, material surfaces can be in principle engineered to set off the hMSC program toward tissuegenesis in a deterministic manner by providing adequate sets of initial environmental conditions.

  8. Phosphorus Speciation of Forest-soil Organic Surface Layers using P K-edge XANES Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    J Prietzel; J Thieme; D Paterson

    2011-12-31

    The phosphorus (P) speciation of organic surface layers from two adjacent German forest soils with different degree of water-logging (Stagnosol, Rheic Histosol) was analyzed by P K-edge XANES and subsequent Linear Combination Fitting. In both soils, {approx}70% of the P was inorganic phosphate and {approx}30% organic phosphate; reduced P forms such as phosphonate were absent. The increased degree of water-logging in the Histosol compared to the Stagnosol did not affect P speciation.

  9. Photochemical removal of organic contaminants from silicon surface at room temperature

    Science.gov (United States)

    Fominski, V. Yu.; Naoumenko, O. I.; Nevolin, V. N.; Alekhin, A. P.; Markeev, A. M.; Vyukov, L. A.

    1996-04-01

    Using in situ x-ray photoelectron spectroscopy we have investigated the possibility of photochemical organic contaminant removal from a silicon surface at room temperature in oxygen and fluorine containing atmospheres (O2, NF3/H2, O2/NF3/H2). In contrast to UV irradiation in O2 and NF3/H2 reagents, the possibility of complete organic contaminant removal has been observed in O2/NF3/H2 gas mixture.

  10. REMOVAL OF ORGANIC MATTER FROM SURFACE WATER USING COAGULANTS WITH VARIOUS BASICITY

    Directory of Open Access Journals (Sweden)

    Lidia Dąbrowska

    2016-07-01

    Full Text Available Humic substances are a natural admixture of surface water and determine the level of organic pollution of water and colour intensity. Application of coagulation process in surface water treatment allows for decrease turbidity and colour of water, as well as organic matter content. In Poland most drinking water treatment plants use aluminium sulphate as a coagulant. Research works on pre-hydrolysed coagulants, e.g. polyaluminium chlorides (general formula Aln(OHmCl3n-m are also carried out. The aim of this study was to evaluate the effectiveness of the coagulation process using polyaluminium chlorides with different basicity, in reducing the level of pollution of surface water with organic substances. Apart from the typical indicators used to evaluate the content of organic compounds, the potential for trihalomethanes formation THM-FP was also determined. The influence of the type of coagulant (low, medium, highly alkaline on the efficiency of organic compound removal, determined as total organic carbon TOC, oxidisability OXI, absorbance UV254, was stated. Under the conditions of the coagulation (pH 7.2-7.4, temperature of 19-21°C, the best results were obtained using highly alkaline polyaluminium chlorides PAX-XL19F, PAX-XL1905 and PAX-XL1910S, decrease in TOC and OXI by 43-46%, slightly worse - 40-41% using low alkaline PAX18. Using the medium alkaline coagulants PAX-XL61 and PAXX-XL69, 30-35% removal of organic matter was obtained. Despite various effects of dissolved organic carbon removal, depending on the used coagulant, THM-FP in purified water did not differ significantly and ranged from 10.0 to 10.9 mgCHCl3 m-3. It was by 37-42% lower than in surface water.

  11. Surface Modifications of Organic Fillers to Improve the Strength of Paperboard

    Directory of Open Access Journals (Sweden)

    Sun Young Kim

    2015-01-01

    Full Text Available In a previous study the authors determined that non-woody materials including brewers’ grain (BG and oil palm frond (OPF could be alternatives to wood powder as organic fillers. However, they have the disadvantage of deteriorating the strength of paperboard. If the strength of paperboard could be improved, then one would expect more production cost reductions and bulk improvements by increasing the addition of organic fillers. In this study, surface modification of organic fillers was used as a method to improve paperboard strength. The goal was to find the most effective condition for surface modifications. Surface modifications of BG and OPF fillers were carried out using cationic and oxidized starches, and the strengths and reductions in the drying energies of the sheets were measured. The zeta potentials of the modified organic fillers showed that the surface modifications were performed properly. Surface modification with starches improved the bulk and strength of the sheets simultaneously, and modification with the addition of a large amount of cationic starch was more effective in improving the strengths and the reductions in drying energies of the sheets than using cationic and oxidized starches together.

  12. Revisiting the global surface energy budgets with maximum-entropy-production model of surface heat fluxes

    Science.gov (United States)

    Huang, Shih-Yu; Deng, Yi; Wang, Jingfeng

    2016-10-01

    The maximum-entropy-production (MEP) model of surface heat fluxes, based on contemporary non-equilibrium thermodynamics, information theory, and atmospheric turbulence theory, is used to re-estimate the global surface heat fluxes. The MEP model predicted surface fluxes automatically balance the surface energy budgets at all time and space scales without the explicit use of near-surface temperature and moisture gradient, wind speed and surface roughness data. The new MEP-based global annual mean fluxes over the land surface, using input data of surface radiation, temperature data from National Aeronautics and Space Administration-Clouds and the Earth's Radiant Energy System (NASA CERES) supplemented by surface specific humidity data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA), agree closely with previous estimates. The new estimate of ocean evaporation, not using the MERRA reanalysis data as model inputs, is lower than previous estimates, while the new estimate of ocean sensible heat flux is higher than previously reported. The MEP model also produces the first global map of ocean surface heat flux that is not available from existing global reanalysis products.

  13. Revisiting the global surface energy budgets with maximum-entropy-production model of surface heat fluxes

    Science.gov (United States)

    Huang, Shih-Yu; Deng, Yi; Wang, Jingfeng

    2017-09-01

    The maximum-entropy-production (MEP) model of surface heat fluxes, based on contemporary non-equilibrium thermodynamics, information theory, and atmospheric turbulence theory, is used to re-estimate the global surface heat fluxes. The MEP model predicted surface fluxes automatically balance the surface energy budgets at all time and space scales without the explicit use of near-surface temperature and moisture gradient, wind speed and surface roughness data. The new MEP-based global annual mean fluxes over the land surface, using input data of surface radiation, temperature data from National Aeronautics and Space Administration-Clouds and the Earth's Radiant Energy System (NASA CERES) supplemented by surface specific humidity data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA), agree closely with previous estimates. The new estimate of ocean evaporation, not using the MERRA reanalysis data as model inputs, is lower than previous estimates, while the new estimate of ocean sensible heat flux is higher than previously reported. The MEP model also produces the first global map of ocean surface heat flux that is not available from existing global reanalysis products.

  14. MODEL ORGANISMS USED IN MOLECULAR BIOLOGY OR MEDICAL RESEARCH

    Directory of Open Access Journals (Sweden)

    Pandey Govind

    2011-11-01

    Full Text Available A model organism is a non-human species that is studied to understand specific biological phenomena with the expectation that investigations made in the organism model will provide insight into the workings of other organisms. The model organisms are widely used to explore potential causes and treatments for human as well as animal diseases when experiments on animals or humans would be unfeasible or considered less ethical. Studying model organisms may be informative, but care must be taken when generalizing from one organism to another. Often, model organisms are chosen on the basis that they are amenable to experimental manipulation. When researchers look for an organism to use in their studies, they look for several traits. Among these are size, generation time, accessibility, manipulation, genetics, conservation of mechanisms and potential economic benefit. As comparative molecular biology has become more common, some researchers have sought model organisms from a wider assortment of lineages on the tree of life. There are many model organisms, such as viruses (e.g., Phage lambda virus, Tobacco mosaic virus, etc., bacteria (e.g., Bacillus subtilis, Escherichia coli, Pseudomonas fluorescens, Vibrio fischeri, etc., algae (e.g., Chlamydomonas reinhardtii, Emiliania huxleyi, etc., molds (e.g., Aspergillus nidulans, Neurospora crassa, etc., yeasts (e.g., Saccharomyces cerevisiae, Ustilago maydis, etc., higher plants (e.g., Arabidopsis thaliana, Lemna gibba, Lotus japonicus, Nicotiana tabaccum, Oryza sativa, Physcomitrella patens, Zea mays, etc. and animals (e.g., Caenorhabditis elegans, guinea pig, hamster, mouse, rat, cat, chicken, dog, frog, Hydra, Drosophila melanogaster fruit fly, fish, etc..

  15. Process for Non-Contact Removal of Organic Coatings from the Surface of Paintings

    Science.gov (United States)

    Banks, Bruce A. (Inventor); Rutledge, Sharon K. (Inventor)

    1996-01-01

    The present invention discloses a method of removing organic protective coatings from a painting. In the present invention degraded protective coatings such as lacquers, acrylics, natural resins, carbons, soot, and polyurethane are safely removed from the surface of a painting without contact to the surface of the painting. This method can be used for restoration of paintings when they have been damaged, through age, fire, etc.

  16. Microcavity-array superhydrophobic surfaces: Limits of the model

    Science.gov (United States)

    Salvadori, M. C.; Oliveira, M. R. S.; Spirin, R.; Teixeira, F. S.; Cattani, M.; Brown, I. G.

    2013-11-01

    Superhydrophobic surfaces formed of microcavities can be designed with specific desired advancing and receding contact angles using a new model described by us in prior work. Here, we discuss the limits of validity of the model, and explore the application of the model to surfaces fabricated with small cavities of radius 250 nm and with large cavities of radius 40 μm. The Wenzel model is discussed and used to calculate the advancing and receding contact angles for samples for which our model cannot be applied. We also consider the case of immersion of a sample containing microcavities in pressurized water. A consideration that then arises is that the air inside the cavities can be dissolved in the water, leading to complete water invasion into the cavities and compromising the superhydrophobic character of the surface. Here, we show that this effect does not destroy the surface hydrophobia when the surface is subsequently removed from the water.

  17. Protein analysis in dissolved organic matter: what free proteins from soil leachate and surface water can tell us a perspective

    Science.gov (United States)

    Schulze, W.

    2004-12-01

    Mass spectrometry based analysis of proteins is widely used to study cellular processes in model organisms. However, it has not yet routinely been applied in environmental research. Based on observations that protein can readily be detected as a component of dissolved organic matter (DOM), this article gives an example about the possible use of protein analysis in ecology and environmental sciences focusing on different terrestrial ecosystems. At this stage, there are two areas of interest: (1) the identification of phylogenetic groups contributing to the DOM protein pool, and (2) identification of the organismic origin of specific enzymes that are important for ecosystem processes. In this paper, mass spectrometric protein analysis was applied to identify proteins from DOM and organism-free surface water samples derived from different environments. It is concluded, that mass spectrometric protein analysis is capable of distinguishing phylogenetic origin of proteins from leachates of different soil horizons, and from various sources of terrestrial surface water. Current limitation is imposed by the limited knowledge of complete genomes of soil organisms. The protein analysis allows to relate protein presence to biogeochemical processes, and to identify the source organisms for specific active enzymes. Further applications, such as in pollution research are conceivable. In summary, the analysis of proteins opens a new area of research between the fields of microbiology and biogeochemistry.

  18. SSM - SOLID SURFACE MODELER, VERSION 6.0

    Science.gov (United States)

    Goza, S. P.

    1994-01-01

    The Solid Surface Modeler (SSM) is an interactive graphics software application for solid-shaded and wireframe three- dimensional geometric modeling. It enables the user to construct models of real-world objects as simple as boxes or as complex as Space Station Freedom. The program has a versatile user interface that, in many cases, allows mouse input for intuitive operation or keyboard input when accuracy is critical. SSM can be used as a stand-alone model generation and display program and offers high-fidelity still image rendering. Models created in SSM can also be loaded into other software for animation or engineering simulation. (See the information below for the availability of SSM with the Object Orientation Manipulator program, OOM, a graphics software application for three-dimensional rendering and animation.) Models are constructed within SSM using functions of the Create Menu to create, combine, and manipulate basic geometric building blocks called primitives. Among the simpler primitives are boxes, spheres, ellipsoids, cylinders, and plates; among the more complex primitives are tubes, skinned-surface models and surfaces of revolution. SSM also provides several methods for duplicating models. Constructive Solid Geometry (CSG) is one of the most powerful model manipulation tools provided by SSM. The CSG operations implemented in SSM are union, subtraction and intersection. SSM allows the user to transform primitives with respect to each axis, transform the camera (the user's viewpoint) about its origin, apply texture maps and bump maps to model surfaces, and define color properties; to select and combine surface-fill attributes, including wireframe, constant, and smooth; and to specify models' points of origin (the positions about which they rotate). SSM uses Euler angle transformations for calculating the results of translation and rotation operations. The user has complete control over the modeling environment from within the system. A variety of file

  19. Daphnia as an Emerging Epigenetic Model Organism

    Directory of Open Access Journals (Sweden)

    Kami D. M. Harris

    2012-01-01

    Full Text Available Daphnia offer a variety of benefits for the study of epigenetics. Daphnia’s parthenogenetic life cycle allows the study of epigenetic effects in the absence of confounding genetic differences. Sex determination and sexual reproduction are epigenetically determined as are several other well-studied alternate phenotypes that arise in response to environmental stressors. Additionally, there is a large body of ecological literature available, recently complemented by the genome sequence of one species and transgenic technology. DNA methylation has been shown to be altered in response to toxicants and heavy metals, although investigation of other epigenetic mechanisms is only beginning. More thorough studies on DNA methylation as well as investigation of histone modifications and RNAi in sex determination and predator-induced defenses using this ecologically and evolutionarily important organism will contribute to our understanding of epigenetics.

  20. Electrochemically driven organic monolayer formation on silicon surfaces using alkylammonium and alkylphosphonium reagents

    Science.gov (United States)

    Wang, Dong; Buriak, Jillian M.

    2005-10-01

    The functionalization of silicon surfaces with organic monolayers, bound through Si-C bonds, is an area of wide interest due to the technological promise of organosilicon hybrid devices, but also to investigate fundamental surface reactivity. In this paper, the use of alkylammonium and alkylphosphonium cations as sources of organic moieties to bind to hydrogen-terminated flat and porous silicon is demonstrated. Tetraalkylammonium, tetraalkyl/arylphosphonium reagents, and alkyl pyridinium salts can be utilized, but trialkylammonium salts cannot as they yield substantial surface oxidation. Under electrochemical conditions, either potentiostatic or galvanostatic modes, alkyl groups derived from the ammonium or phosphonium salts are grafted to the silicon surface and are bound through Si-C bonds. Covalent attachment of the organic monolayers to the surface was demonstrated by XPS, AFM scribing, and FTIR. The mechanism may proceed via reduction of the ammonium salt yielding alkyl radicals, R rad , which may be reduced to R - and attack surface Si-Si bonds, leading to Si-C bonds, or the formation of silyl anions (≡Si -) under the cathodic conditions followed by nucleophilic attack on the trialkylammonium cation.

  1. MODELLING CONSUMERS' DEMAND FOR ORGANIC FOOD PRODUCTS: THE SWEDISH EXPERIENCE

    OpenAIRE

    Manuchehr Irandoust

    2016-01-01

    This paper attempts to examine a few factors characterizing consumer preferences and behavior towards organic food products in the south of Sweden using a proportional odds model which captures the natural ordering of dependent variables and any inherent nonlinearities. The findings show that consumer's choice for organic food depends on perceived benefits of organic food (environment, health, and quality) and consumer's perception and attitudes towards labelling system, message framing, and ...

  2. Modelling the cloud condensation nucleus activity of organic acids

    Directory of Open Access Journals (Sweden)

    Z. Varga

    2007-04-01

    Full Text Available In this study vapour pressure osmometry was used to determine water activity in solutions of organic acids. The surface tension of the solutions was also monitored in parallel and then Köhler curves were calculated for nine organic acids (oxalic, malonic, succinic, glutaric, adipic acid, maleic acid, malic acid, citric acid and pinonic acid. Surface tension depression is negligible for most of the organic acids in dilute (≤1 w/w% solutions. Therefore, these compounds affect the supersaturation only in the beginning phase of droplet formation but not necessarily at the critical size. An exception is cis-pinonic acid which remarkably depress surface tension also in dilute (0.1 w/w% solution and hence at the critical point. The surface tension of organic acid solutions is influenced by the solubility of the compound, the length of the carbon chain and also by the polar functional groups present in the molecule. Similarly to surface tension solubility plays an important role also in water activity: compounds with higher solubility (e.g. malonic, maleic, and glutaric acid reduce water activity significantly in the early phase of droplet formation while less soluble acids (e.g. succinic and adipic acid are saturated in small droplets and the solution starts diluting only in bigger droplets. As a consequence, compounds with lower solubility have a minor effect on water activity in the early phase of droplet formation. To deduce the total effect Köhler curves were calculated and critical supersaturations were determined for the organic acids using measured surface tension and water activity. It was found that critical supersaturation grew with growing carbon number. Oxalic acid had the lowest critical supersaturation in the size range studied and it was comparable to the activation of ammonium sulfate. The Sc values obtained in this study were compared to data from CCNC measurements. In most cases good agreement was found.

  3. Surface tension driven flow in glass melts and model fluids

    Science.gov (United States)

    Mcneil, T. J.; Cole, R.; Subramanian, R. S.

    1982-01-01

    Surface tension driven flow has been investigated analytically and experimentally using an apparatus where a free column of molten glass or model fluids was supported at its top and bottom faces by solid surfaces. The glass used in the experiments was sodium diborate, and the model fluids were silicone oils. In both the model fluid and glass melt experiments, conclusive evidence was obtained to prove that the observed flow was driven primarily by surface tension forces. The experimental observations are in qualitative agreement with predictions from the theoretical model.

  4. Organic production in a dynamic CGE model

    DEFF Research Database (Denmark)

    Jacobsen, Lars Bo

    2004-01-01

    accumulation relationship for land, and an explicit modeling of the rate of stock accumulation (i.e., of land investment). We assume that land is industry specific, with land rentals adjusting to ensure that land supply equals land demand for each industry. Once the decision has been made to transform land...

  5. Nematodes: Model Organisms in High School Biology

    Science.gov (United States)

    Bliss, TJ; Anderson, Margery; Dillman, Adler; Yourick, Debra; Jett, Marti; Adams, Byron J.; Russell, RevaBeth

    2007-01-01

    In a collaborative effort between university researchers and high school science teachers, an inquiry-based laboratory module was designed using two species of insecticidal nematodes to help students apply scientific inquiry and elements of thoughtful experimental design. The learning experience and model are described in this article. (Contains 4…

  6. Long-range atmospheric transport of persistent organic pollutants, I: description of surface-atmosphere exchange modules and implementation in EUROS.

    NARCIS (Netherlands)

    Jacobs, C.M.J.; Pul, van W.A.J.

    1996-01-01

    Concerns a description of a model for the exchange of gaseous Persistent Organic Pollutants (POP) at land and sea surfaces and its application in the Eulerian air pollution transport model EUROS. Sample simulations of the net deposition of lindane over Europe are discussed. For non-emission areas

  7. Evaluation of models to predict insolation on tilted surfaces

    Science.gov (United States)

    Klucher, T. M.

    1979-01-01

    An empirical study was performed to evaluate the validity of various insolation models which employ either an isotropic or an anisotropic distribution approximation for sky light when predicting insolation on tilted surfaces. Data sets of measured hourly insolation values were obtained over a 6-month period using pyranometers which received diffuse and total solar radiation on a horizontal plane and total radiation on surfaces tilted toward the equator at 37 degrees and 60 degrees angles above the horizon. Data on the horizontal surfaces were used in the insolation models to predict insolation on the tilted surface; comparisons of measured vs calculated insolation on the tilted surface were examined to test the validity of the sky light approximations. It was found that the Liu-Jordan isotropic distribution model provides a good fit to empirical data under overcast skies but underestimates the amount of solar radiation incident on tilted surfaces under clear and partly cloudy conditions.

  8. Modeling noncontact atomic force microscopy resolution on corrugated surfaces

    Directory of Open Access Journals (Sweden)

    Kristen M. Burson

    2012-03-01

    Full Text Available Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO2 as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid. The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.

  9. Representational Translation with Concrete Models in Organic Chemistry

    Science.gov (United States)

    Stull, Andrew T.; Hegarty, Mary; Dixon, Bonnie; Stieff, Mike

    2012-01-01

    In representation-rich domains such as organic chemistry, students must be facile and accurate when translating between different 2D representations, such as diagrams. We hypothesized that translating between organic chemistry diagrams would be more accurate when concrete models were used because difficult mental processes could be augmented by…

  10. [Distribution of soil organic carbon in surface soil along a precipitation gradient in loess hilly area].

    Science.gov (United States)

    Sun, Long; Zhang, Guang-hui; Luan, Li-li; Li, Zhen-wei; Geng, Ren

    2016-02-01

    Along the 368-591 mm precipitation gradient, 7 survey sites, i.e. a total 63 investigated plots were selected. At each sites, woodland, grassland, and cropland with similar restoration age were selected to investigate soil organic carbon distribution in surface soil (0-30 cm), and the influence of factors, e.g. climate, soil depth, and land uses, on soil organic carbon distribution were analyzed. The result showed that, along the precipitation gradient, the grassland (8.70 g . kg-1) > woodland (7.88 g . kg-1) > farmland (7.73 g . kg-1) in concentration and the grassland (20.28 kg . m-2) > farmland (19.34 kg . m-2) > woodland (17.14 kg . m-2) in density. The differences of soil organic carbon concentration of three land uses were not significant. Further analysis of pooled data of three land uses showed that the surface soil organic carbon concentration differed significantly at different precipitation levels (Psoil organic carbon concentration (r=0.838, Psoil organic carbon increased with annual precipitation 0. 04 g . kg-1 . mm-1, density 0.08 kg . m-2 . mm-1. The soil organic carbon distribution was predicted with mean annual precipitation, soil clay content, plant litter in woodland, and root density in farmland.

  11. Comparison of zinc complexation properties of dissolved organic matter from surface waters and wastewater treatment plant effluents

    Institute of Scientific and Technical Information of China (English)

    CHENG Tao

    2005-01-01

    Unlike natural organic matter(NOM), wastewater organic matter(WWOM) from wastewater treatment plant effluents has not been extensively studied with respect to complexation reactions with heavy metals such as copper or zinc. In this study, organic matter from surface waters and a wastewater treatment plant effluent were concentrated by reverse osmosis(RO) method. The samples were treated in the laboratory to remove trace metals and major cations. The zinc complexing properties of both NOM and the WWOM were studied by square wave anodic stripping voltammetry(SWASV). Experimental data were compared to predictions using the Windermere Humic Aqueous Model(WHAM) Version VI. We found that the zinc binding of WWOM was much stronger than that of NOM and not well predicted by WHAM. This suggests that in natural water bodies that receive wastewater treatment plant effluents the ratio of WWOM to NOM must be taken into account in order to accurately predict free zinc activities.

  12. Investigating ecological speciation in non-model organisms

    DEFF Research Database (Denmark)

    Foote, Andrew David

    2012-01-01

    Background: Studies of ecological speciation tend to focus on a few model biological systems. In contrast, few studies on non-model organisms have been able to infer ecological speciation as the underlying mechanism of evolutionary divergence. Questions: What are the pitfalls in studying ecological...... speciation in non-model organisms that lead to this bias? What alternative approaches might redress the balance? Organism: Genetically differentiated types of the killer whale (Orcinus orca) exhibiting differences in prey preference, habitat use, morphology, and behaviour. Methods: Review of the literature...... variation underlie reproductive isolation between sympatric killer whale types. Perhaps ecological speciation has occurred, but it is hard to prove. We will probably face this outcome whenever we wish to address non-model organisms – species in which it is not easy to apply experimental approaches...

  13. Self-organizing map models of language acquisition

    Science.gov (United States)

    Li, Ping; Zhao, Xiaowei

    2013-01-01

    Connectionist models have had a profound impact on theories of language. While most early models were inspired by the classic parallel distributed processing architecture, recent models of language have explored various other types of models, including self-organizing models for language acquisition. In this paper, we aim at providing a review of the latter type of models, and highlight a number of simulation experiments that we have conducted based on these models. We show that self-organizing connectionist models can provide significant insights into long-standing debates in both monolingual and bilingual language development. We suggest future directions in which these models can be extended, to better connect with behavioral and neural data, and to make clear predictions in testing relevant psycholinguistic theories. PMID:24312061

  14. Self-organizing map models of language acquisition.

    Science.gov (United States)

    Li, Ping; Zhao, Xiaowei

    2013-11-19

    Connectionist models have had a profound impact on theories of language. While most early models were inspired by the classic parallel distributed processing architecture, recent models of language have explored various other types of models, including self-organizing models for language acquisition. In this paper, we aim at providing a review of the latter type of models, and highlight a number of simulation experiments that we have conducted based on these models. We show that self-organizing connectionist models can provide significant insights into long-standing debates in both monolingual and bilingual language development. We suggest future directions in which these models can be extended, to better connect with behavioral and neural data, and to make clear predictions in testing relevant psycholinguistic theories.

  15. Adsorption behavior of antimony(III) oxyanions on magnetite surface in aqueous organic acid environment

    Science.gov (United States)

    Mittal, Vinit K.; Bera, Santanu; Narasimhan, S. V.; Velmurugan, S.

    2013-02-01

    Antimony(III) adsorption is observed on magnetite (Fe3O4) surface under acidic and reducing condition through surface hydroxyl (SOH) groups bonding on Fe3O4 surface. Desorption of adsorbed Sb(III) is observed from Fe3O4 surface along with iron release in organic acid at 85 °C after 5 h of experiment. Tartaric acid (TA) shows minimum Sb(III) adsorption on Fe3O4 among the organic acid studied. The reason is TA having two sets of adjacent functional groups viz. Odbnd Csbnd OH and Csbnd OH which are responsible for the formation of five-membered bidendate chelate with Sb(III). Other oxyanions, cations or complexing agents along with TA influences the Sb(III) adsorption on Fe3O4. The surface of magnetite is modified by the addition of fatty acids viz. Lauric acid, benzoic acid to bind the Ssbnd OH groups present on the surface. This results in delaying the process of adsorption without changing the quantity of saturation adsorption of Sb(III) on Fe3O4 surface.

  16. Towards a two dimensional model of surface piezoelectricity

    OpenAIRE

    Monge Víllora, Oscar

    2016-01-01

    We want to understand the behaviour of flexoelectricity and surface piezoelectricity and distinguish them in order to go deep into the controversies of the filed. This motivate the construction of a model of continuum flexoelectric theory. The model proposed is a two-dimensional model that integrates the electromechanical equations that include the elastic, dielectric, piezoelectric and flexoelectric effect on a rectangular sample. As the flexoelectric and the surface piezoelectric effects ap...

  17. Labour Quality Model for Organic Farming Food Chains

    OpenAIRE

    Gassner, B.; Freyer, B.; Leitner, H.

    2008-01-01

    The debate on labour quality in science is controversial as well as in the organic agriculture community. Therefore, we reviewed literature on different labour quality models and definitions, and had key informant interviews on labour quality issues with stakeholders in a regional oriented organic agriculture bread food chain. We developed a labour quality model with nine quality categories and discussed linkages to labour satisfaction, ethical values and IFOAM principles.

  18. Process analysis and optimization models defining recultivation surface mines

    Directory of Open Access Journals (Sweden)

    Dimitrijević Bojan V.

    2015-01-01

    Full Text Available Surface mines are generally open and very dynamic systems influenced by a large number of technical, economic, environmental and safety factors and limitations in all stages of the life cycle. In this paper the dynamic compliance period surface mining phases and of the reclamation. Also, an analysis of the reclamation of surface mines, and process flow management project recultivation is determined by the principled management model reclamation. The analysis of the planning process is defined by the model optimization recultivation surface mine.

  19. Sediment Surface Areas, Organic Content, and Metal Fractionation of Point Mugu Sediments

    Science.gov (United States)

    Becerra, C. A.; Wong, N.; Khachikian, C. S.

    2002-12-01

    Point Mugu contains one of the largest coastal wetlands ecosystems in California, which includes a Naval Air station, several sewage oxidation ponds and a partly dredged lagoon. Remediation efforts include investigating the feasibility of using the present sewage pond sludge to restore a dredged area in the lagoon. A problem with this approach is the potential release and subsequent environmental impact of the toxic substances from the sludge. Contaminants may become unavailable once sorbed onto particles. In general, this process is a direct function of surface area and organic carbon sorbed onto the sediment. The goal of the current investigation is to provide insight into the biological availability of a suite of metal contaminants in Pt. Mugu marsh sediments by studying changes in the physical and chemical properties of the sediments at horizontal and vertical spatial scales. The surface area and organic carbon for eight cores were measured as well as the first three sequential extraction of a host of metals. We have found that a direct correlation exists between surface area and the organic content of sediments as a function of depth. Surface area and the amount of organic carbon decreases with depth, which could result in higher availability of metals with increasing depth into the sediments.

  20. Anchoring of organic molecules to a metal surface: HtBDC on Cu(110)

    DEFF Research Database (Denmark)

    Schunack, M.; Petersen, L.; Kuhnle, A.

    2001-01-01

    The interaction of largish molecules with metal surfaces has been studied by combining the imaging and manipulation capabilities of the scanning tunneling microscope (STM). At the atomic scale, the STM results directly reveal that the adsorption of a largish organic molecule can induce a restruct...

  1. Controlling embedment and surface chemistry of nanoclusters in metal-organic frameworks.

    Science.gov (United States)

    Coupry, D E; Butson, J; Petkov, P S; Saunders, M; O'Donnell, K; Kim, H; Buckley, C; Addicoat, M; Heine, T; Szilágyi, P Á

    2016-04-14

    A combined theoretical and experimental approach demonstrates that nanocluster embedment into the pores of metal-organic frameworks (MOF) may be influenced by the chemical functionalisation of the MOF. Furthermore, this results in the surface functionalisation of the embedded nanoclusters, highlighting the potential of MOF scaffolds for the design and synthesis of novel functional materials.

  2. Local excitation of surface plasmon polaritons by second-harmonic generation in crystalline organic nanofibers

    DEFF Research Database (Denmark)

    Skovsen, Esben; Søndergaard, Thomas; Fiutowski, Jacek

    2012-01-01

    Coherent local excitation of surface plasmon polaritons (SPPs) by second-harmonic generation (SHG) in aligned crystalline organic functionalized para-phenylene nanofibers deposited on a thin silver film is demonstrated. The excited SPPs are characterized using angle-resolved leakage radiation...

  3. Surface dynamics of organic layers explored by scanning probe microscopy techniques

    NARCIS (Netherlands)

    Wu, Hairong

    2015-01-01

    Organic thin layers, especially self-assembled monolayers (SAMs), on well-defined solid surfaces have attracted tremendous attention owing to their interesting physical and chemical behavior as well as potential applications. The aim of this PhD thesis was to study the structural properties, electro

  4. Surface plasmon polariton generation by light scattering off aligned organic nanofibers

    DEFF Research Database (Denmark)

    Skovsen, Esben; Søndergaard, Thomas; Fiutowski, Jacek

    2012-01-01

    Leakage radiation spectroscopy has been applied to study surface plasmon polariton (SPP) generation by light scattered off aligned organic nanofibers deposited on a thin silver film. The efficiency of SPP generation was studied by angularly resolved leakage radiation spectroscopy as a function...

  5. Response surface and artificial neural network prediction model and optimization for surface roughness in machining

    Directory of Open Access Journals (Sweden)

    Ashok Kumar Sahoo

    2015-04-01

    Full Text Available The present paper deals with the development of prediction model using response surface methodology and artificial neural network and optimizes the process parameter using 3D surface plot. The experiment has been conducted using coated carbide insert in machining AISI 1040 steel under dry environment. The coefficient of determination value for RSM model is found to be high (R2 = 0.99 close to unity. It indicates the goodness of fit for the model and high significance of the model. The percentage of error for RSM model is found to be only from -2.63 to 2.47. The maximum error between ANN model and experimental lies between -1.27 and 0.02 %, which is significantly less than the RSM model. Hence, both the proposed RSM and ANN prediction model sufficiently predict the surface roughness, accurately. However, ANN prediction model seems to be better compared with RSM model. From the 3D surface plots, the optimal parametric combination for the lowest surface roughness is d1-f1-v3 i.e. depth of cut of 0.1 mm, feed of 0.04 mm/rev and cutting speed of 260 m/min respectively.

  6. Pore surface engineering in a zirconium metal–organic framework via thiol-ene reaction

    Energy Technology Data Exchange (ETDEWEB)

    Gui, Bo; Hu, Guiping; Zhou, Tailin; Wang, Cheng, E-mail: chengwang@whu.edu.cn

    2015-03-15

    A porous olefin-functionalized Zr(IV)-based metal–organic framework, denoted as UiO-68-allyl, has been constructed. Our results clearly demonstrated that the surface of UiO-68-allyl could be decorated with organic molecule (ethanethiol) via thiol-ene reaction. More importantly, the crystallinity of the framework were maintained during the post-synthetic modification process. However, the microporosity of the framework is retained but the surface area decreased, due to the grafting of ethylthio groups into the pores. From our studies, we can conclude that the strategy of post-synthetic modification of UiO-68-allyl via thiol-ene reaction may be general. Furthermore, we may anchor other desired functional group onto the pore walls in Zr-MOFs via thiol-ene reaction, enabling more potential applications. - graphical abstract: In this manuscript, we reported the post-synthetic modification of an olefin-functionalized Zr(IV)-based metal–organic framework via thiol-ene reaction. - Highlights: • A porous olefin-functionalized Zr(IV)-based metal–organic framework has been constructed. • The surface of olefin-functionalized Zr-MOF could be decorated with organic molecules via thiol-ene reaction. • The crystallinity and permanent porosity of the framework were maintained during the post-synthetic modification process.

  7. Kineic Modelling of Degradation of Organic Compounds in Soils

    Institute of Scientific and Technical Information of China (English)

    WANGZONGSHENG; ZHANGSHUIMING; 等

    1997-01-01

    A set of equations in suggested to describe the kinetics of degradation of organic ompounds applied to soils ad the kinetics of growth of the inolved microorganisms:-dx/dt=jx+kxm dm/dt=-fm+gxm where x is the concentration of organic compound at time t,m is the numer of microorganisms capable of degrading the organic compound at time t,while j,k,f and g are positive constants,This model can satisfactorily be used to explain the degradation curve of organic compounds and the growth curve of the involved microorganisms.

  8. Pyramidal texturing of silicon surface via inorganic-organic hybrid alkaline liquor for heterojunction solar cells

    Science.gov (United States)

    Wang, Fengyou; Zhang, Xiaodan; Wang, Liguo; Jiang, Yuanjian; Wei, Changchun; Zhao, Ying

    2015-10-01

    We demonstrate a new class of silicon texturing approach based on inorganic (sodium hydroxide, NaOH) and organic (tetramethylammonium hydroxide, TMAH) alkaline liquor etching processes for photovoltaic applications. The first stage of inorganic alkaline etching textures the silicon surface rapidly with large pyramids and reduces the cost. The subsequent organic alkaline second-etching improves the coverage of small pyramids on the silicon surface and strip off the metallic contaminants produced by the first etching step. In addition, it could smoothen the surface of the pyramids to yield good morphology. In this study, the texturing duration of both etching steps was controlled to optimize the optical and electrical properties as well as the surface morphology and passivation characteristics of the silicon substrates. Compared with traditional inorganic NaOH texturing, this hybrid process yields smoother (111) facets of the pyramids, fewer residual Na+ ions on the silicon surface, and a shorter processing period. It also offers the advantage of lower cost compared with the organic texturing method based on the use of only TMAH. We applied this hybrid texturing process to fabricate silicon heterojunction solar cells, which showed a remarkable improvement compared with the cells based on traditional alkaline texturing processes.

  9. Global distribution and climate forcing of marine organic aerosol – Part 1: Model improvements and evaluation

    Directory of Open Access Journals (Sweden)

    N. Meskhidze

    2011-07-01

    Full Text Available Marine organic aerosol emissions have been implemented and evaluated within the National Center of Atmospheric Research (NCAR's Community Atmosphere Model (CAM5 with the Pacific Northwest National Laboratory's 7-mode Modal Aerosol Module (MAM-7. Emissions of marine primary organic aerosols (POA, phytoplankton-produced isoprene- and monoterpenes-derived secondary organic aerosols (SOA and methane sulfonate (MS are shown to affect surface concentrations of organic aerosols in remote marine regions. Global emissions of submicron marine POA is estimated to be 7.9 and 9.4 Tg yr−1, for the Gantt et al. (2011 and Vignati et al. (2010 emission parameterizations, respectively. Marine sources of SOA and particulate MS (containing both sulfur and carbon atoms contribute an additional 0.2 and 5.1 Tg yr−1, respectively. Widespread areas over productive waters of the Northern Atlantic, Northern Pacific, and the Southern Ocean show marine-source submicron organic aerosol surface concentrations of 100 ng m−3, with values up to 400 ng m−3 over biologically productive areas. Comparison of long-term surface observations of water insoluble organic matter (WIOM with POA concentrations from the two emission parameterizations shows that both Gantt et al. (2011 and Vignati et al. (2010 formulations are able to capture the magnitude of marine organic aerosol concentrations, with the Gantt et al. (2011 parameterization attaining better seasonality. Model simulations show that the mixing state of the marine POA can impact the surface number concentration of cloud condensation nuclei (CCN. The largest increases (up to 20 % in CCN (at a supersaturation (S of 0.2 % number concentration are obtained over biologically productive ocean waters when marine organic aerosol is assumed to be externally mixed with sea-salt. Assuming marine organics are internally-mixed with sea-salt provides

  10. Global distribution and climate forcing of marine organic aerosol - Part 1: Model improvements and evaluation

    Science.gov (United States)

    Meskhidze, N.; Xu, J.; Gantt, B.; Zhang, Y.; Nenes, A.; Ghan, S. J.; Liu, X.; Easter, R.; Zaveri, R.

    2011-07-01

    Marine organic aerosol emissions have been implemented and evaluated within the National Center of Atmospheric Research (NCAR)'s Community Atmosphere Model (CAM5) with the Pacific Northwest National Laboratory's 7-mode Modal Aerosol Module (MAM-7). Emissions of marine primary organic aerosols (POA), phytoplankton-produced isoprene- and monoterpenes-derived secondary organic aerosols (SOA) and methane sulfonate (MS-) are shown to affect surface concentrations of organic aerosols in remote marine regions. Global emissions of submicron marine POA is estimated to be 7.9 and 9.4 Tg yr-1, for the Gantt et al. (2011) and Vignati et al. (2010) emission parameterizations, respectively. Marine sources of SOA and particulate MS- (containing both sulfur and carbon atoms) contribute an additional 0.2 and 5.1 Tg yr-1, respectively. Widespread areas over productive waters of the Northern Atlantic, Northern Pacific, and the Southern Ocean show marine-source submicron organic aerosol surface concentrations of 100 ng m-3, with values up to 400 ng m-3 over biologically productive areas. Comparison of long-term surface observations of water insoluble organic matter (WIOM) with POA concentrations from the two emission parameterizations shows that both Gantt et al. (2011) and Vignati et al. (2010) formulations are able to capture the magnitude of marine organic aerosol concentrations, with the Gantt et al. (2011) parameterization attaining better seasonality. Model simulations show that the mixing state of the marine POA can impact the surface number concentration of cloud condensation nuclei (CCN). The largest increases (up to 20 %) in CCN (at a supersaturation (S) of 0.2 %) number concentration are obtained over biologically productive ocean waters when marine organic aerosol is assumed to be externally mixed with sea-salt. Assuming marine organics are internally-mixed with sea-salt provides diverse results with increase and decrease in the concentration of CCN over different parts of

  11. Global distribution and climate forcing of marine organic aerosol: 1. Model improvements and evaluation

    Science.gov (United States)

    Meskhidze, N.; Xu, J.; Gantt, B.; Zhang, Y.; Nenes, A.; Ghan, S. J.; Liu, X.; Easter, R.; Zaveri, R.

    2011-11-01

    Marine organic aerosol emissions have been implemented and evaluated within the National Center of Atmospheric Research (NCAR)'s Community Atmosphere Model (CAM5) with the Pacific Northwest National Laboratory's 7-mode Modal Aerosol Module (MAM-7). Emissions of marine primary organic aerosols (POA), phytoplankton-produced isoprene- and monoterpenes-derived secondary organic aerosols (SOA) and methane sulfonate (MS-) are shown to affect surface concentrations of organic aerosols in remote marine regions. Global emissions of submicron marine POA is estimated to be 7.9 and 9.4 Tg yr-1, for the Gantt et al. (2011) and Vignati et al. (2010) emission parameterizations, respectively. Marine sources of SOA and particulate MS- (containing both sulfur and carbon atoms) contribute an additional 0.2 and 5.1 Tg yr-1, respectively. Widespread areas over productive waters of the Northern Atlantic, Northern Pacific, and the Southern Ocean show marine-source submicron organic aerosol surface concentrations of 100 ng m-3, with values up to 400 ng m-3 over biologically productive areas. Comparison of long-term surface observations of water insoluble organic matter (WIOM) with POA concentrations from the two emission parameterizations shows that despite revealed discrepancies (often more than a factor of 2), both Gantt et al. (2011) and Vignati et al. (2010) formulations are able to capture the magnitude of marine organic aerosol concentrations, with the Gantt et al. (2011) parameterization attaining better seasonality. Model simulations show that the mixing state of the marine POA can impact the surface number concentration of cloud condensation nuclei (CCN). The largest increases (up to 20%) in CCN (at a supersaturation (S) of 0.2%) number concentration are obtained over biologically productive ocean waters when marine organic aerosol is assumed to be externally mixed with sea-salt. Assuming marine organics are internally-mixed with sea-salt provides diverse results with increases

  12. Numerical Study of Wind Turbine Wake Modeling Based on a Actuator Surface Model

    DEFF Research Database (Denmark)

    Zhou, Huai-yang; Xu, Chang; Han, Xing Xing

    2017-01-01

    In the Actuator Surface Model (ALM), the turbine blades are represented by porous surfaces of velocity and pressure discontinuities to model the action of lifting surfaces on the flow. The numerical simulation is implemented on FLUENT platform combined with N-S equations. This model is improved...

  13. BUSINESS PROCESS MODELLING FOR PROJECTS COSTS MANAGEMENT IN AN ORGANIZATION

    Directory of Open Access Journals (Sweden)

    PĂTRAŞCU AURELIA

    2014-05-01

    Full Text Available Using Information Technologies in organizations represents an evident progress for company, money economy, time economy and generates value for the organization. In this paper the author proposes to model the business processes for an organization that manages projects costs, because modelling is an important part of any software development process. Using software for projects costs management is essential because it allows the management of all operations according to the established parameters, the management of the projects groups, as well as the management of the projects and subprojects, at different complexity levels.

  14. Defluoridation of water using activated alumina in presence of natural organic matter via response surface methodology.

    Science.gov (United States)

    Samarghandi, Mohammad Reza; Khiadani, Mehdi; Foroughi, Maryam; Zolghadr Nasab, Hasan

    2016-01-01

    Adsorption by activated alumina is considered to be one of the most practiced methods for defluoridation of freshwater. This study was conducted, therefore, to investigate the effect of natural organic matters (NOMs) on the removal of fluoride by activated alumina using response surface methodology. To the authors' knowledge, this has not been previously investigated. Physico-chemical characterization of the alumina was determined by scanning electron microscope (SEM), Brunauer-Emmett-Teller (BET), Fourier transform infrared spectroscopy (FTIR), X-ray fluorescence (XRF), and X-ray diffractometer (XRD). Response surface methodology (RSM) was applied to evaluate the effect of single and combined parameters on the independent variables such as the initial concentration of fluoride, NOMs, and pH on the process. The results revealed that while presence of NOM and increase of pH enhance fluoride adsorption on the activated alumina, initial concentration of fluoride has an adverse effect on the efficiency. The experimental data were analyzed and found to be accurately and reliably fitted to a second-order polynomial model. Under optimum removal condition (fluoride concentration 20 mg/L, NOM concentration 20 mg/L, and pH 7) with a desirability value of 0.93 and fluoride removal efficiency of 80.6%, no significant difference was noticed with the previously reported sequence of the co-exiting ion affinity to activated alumina for fluoride removal. Moreover, aluminum residual was found to be below the recommended value by the guideline for drinking water. Also, the increase of fluoride adsorption on the activated alumina, as NOM concentrations increase, could be due to the complexation between fluoride and adsorbed NOM. Graphical abstract ᅟ.

  15. [Formation of organic acids by fungi isolated from the surface of stone monuments].

    Science.gov (United States)

    Sazanova, K V; Shchiparev, S M; Vlasov, D Iu

    2014-01-01

    Capacity of the fungi isolated from the surface of stone monuments for acid formation was studied in cultures under various carbon sources and cultivation conditions. The composition of organic nutrients was adjusted according to the results of investigation of the surface layers from the monuments in urban environment. The primary soil formed at the surface of the stone monuments under urban conditions was shown to contain a variety of carbon and nitrogen sources and is a rich substrate for fungal growth. Oxalic acid was produced by fungi grown on media with various concentrations of sugars, sugar alcohols, and organic acids. Malic, citric, fumaric, and succinic acids were identified only at elevated carbohydrate concentrations, mostly in liquid cultures. Oxalic acid was the dominant among the acids produced by Aspergillus niger at all experimental setups. Unlike A. niger, the relative content of oxalic acid produced by Penicillium citrinum decreased at high carbohydrate concentrations.

  16. Mathematical model for cyclodextrin alteration of bioavailability of organic pollutants.

    Science.gov (United States)

    Liu, Huihui; Cai, Xiyun; Chen, Jingwen

    2013-06-04

    While many cyclodextrin-based applications have been developed to assess or enhance bioavailability of organic pollutants, the choice of cyclodextrin (CD) is largely empirical, with little consideration of pollutant diversity and environmental matrix effects. This study aimed at developing a mathematical model for quantifying CD alteration of bioavailability of organic pollutants. Cyclodextrin appears to have multiple effects, together contributing to its bioavailability-enhancing property. Cyclodextrin is adsorbed onto the adsorbent matrix to different extents. The adsorbed CD is capable of sequestrating organic pollutants, highlighting the role of a pseudophase similar to solid environmental matrix. Aqueous CD can reduce adsorption of organic pollutants via inclusion complexation. The two effects cancel each other to a certain degree, which determines the levels of organic pollutants dissolved (comprising freely dissolved and CD-included forms). Additionally, the CD-included form is nearly identical in biological activity to the free form. A mathematical model of one variable (i.e., CD concentration) was derived to quantify effects of CD on the bioavailability of organic pollutants. Model analysis indicates that alteration of bioavailability of organic pollutants by CD depends on both CD (type and level) and environmental matrix. The selection of CD type and amendment level for a given application may be predicted by the model.

  17. Land Surface Microwave Emissivity Dynamics: Observations, Analysis and Modeling

    Science.gov (United States)

    Tian, Yudong; Peters-Lidard, Christa D.; Harrison, Kenneth W.; Kumar, Sujay; Ringerud, Sarah

    2014-01-01

    Land surface microwave emissivity affects remote sensing of both the atmosphere and the land surface. The dynamical behavior of microwave emissivity over a very diverse sample of land surface types is studied. With seven years of satellite measurements from AMSR-E, we identified various dynamical regimes of the land surface emission. In addition, we used two radiative transfer models (RTMs), the Community Radiative Transfer Model (CRTM) and the Community Microwave Emission Modeling Platform (CMEM), to simulate land surface emissivity dynamics. With both CRTM and CMEM coupled to NASA's Land Information System, global-scale land surface microwave emissivities were simulated for five years, and evaluated against AMSR-E observations. It is found that both models have successes and failures over various types of land surfaces. Among them, the desert shows the most consistent underestimates (by approx. 70-80%), due to limitations of the physical models used, and requires a revision in both systems. Other snow-free surface types exhibit various degrees of success and it is expected that parameter tuning can improve their performances.

  18. Extended survival of several organisms and amino acids under simulated martian surface conditions

    Science.gov (United States)

    Johnson, A. P.; Pratt, L. M.; Vishnivetskaya, T.; Pfiffner, S.; Bryan, R. A.; Dadachova, E.; Whyte, L.; Radtke, K.; Chan, E.; Tronick, S.; Borgonie, G.; Mancinelli, R. L.; Rothschild, L. J.; Rogoff, D. A.; Horikawa, D. D.; Onstott, T. C.

    2011-02-01

    Recent orbital and landed missions have provided substantial evidence for ancient liquid water on the martian surface as well as evidence of more recent sedimentary deposits formed by water and/or ice. These observations raise serious questions regarding an independent origin and evolution of life on Mars. Future missions seek to identify signs of extinct martian biota in the form of biomarkers or morphological characteristics, but the inherent danger of spacecraft-borne terrestrial life makes the possibility of forward contamination a serious threat not only to the life detection experiments, but also to any extant martian ecosystem. A variety of cold and desiccation-tolerant organisms were exposed to 40 days of simulated martian surface conditions while embedded within several centimeters of regolith simulant in order to ascertain the plausibility of such organisms' survival as a function of environmental parameters and burial depth. Relevant amino acid biomarkers associated with terrestrial life were also analyzed in order to understand the feasibility of detecting chemical evidence for previous biological activity. Results indicate that stresses due to desiccation and oxidation were the primary deterrent to organism survival, and that the effects of UV-associated damage, diurnal temperature variations, and reactive atmospheric species were minimal. Organisms with resistance to desiccation and radiation environments showed increased levels of survival after the experiment compared to organisms characterized as psychrotolerant. Amino acid analysis indicated the presence of an oxidation mechanism that migrated downward through the samples during the course of the experiment and likely represents the formation of various oxidizing species at mineral surfaces as water vapor diffused through the regolith. Current sterilization protocols may specifically select for organisms best adapted to survival at the martian surface, namely species that show tolerance to radical

  19. A Physically Based Transmission Model of Rough Surfaces

    Directory of Open Access Journals (Sweden)

    Yinlong Sun

    2008-11-01

    Full Text Available Transparent and translucent objects involve both light reflection and transmission at surfaces. This paper presents a physically based transmission model of rough surface. The surface is assumed to be locally smooth, and statistical techniques is applied to calculate light transmission through a local illumination area. We have obtained an analytical expression for single scattering. The analytical model has been compared to our Monte Carlo simulations as well as to the previous simulations, and good agreements have been achieved. The presented model has potential applications for realistic rendering of transparent and translucent objects.

  20. Real Time Land-Surface Hydrologic Modeling Over Continental US

    Science.gov (United States)

    Houser, Paul R.

    1998-01-01

    The land surface component of the hydrological cycle is fundamental to the overall functioning of the atmospheric and climate processes. Spatially and temporally variable rainfall and available energy, combined with land surface heterogeneity cause complex variations in all processes related to surface hydrology. The characterization of the spatial and temporal variability of water and energy cycles are critical to improve our understanding of land surface-atmosphere interaction and the impact of land surface processes on climate extremes. Because the accurate knowledge of these processes and their variability is important for climate predictions, most Numerical Weather Prediction (NWP) centers have incorporated land surface schemes in their models. However, errors in the NWP forcing accumulate in the surface and energy stores, leading to incorrect surface water and energy partitioning and related processes. This has motivated the NWP to impose ad hoc corrections to the land surface states to prevent this drift. A proposed methodology is to develop Land Data Assimilation schemes (LDAS), which are uncoupled models forced with observations, and not affected by NWP forcing biases. The proposed research is being implemented as a real time operation using an existing Surface Vegetation Atmosphere Transfer Scheme (SVATS) model at a 40 km degree resolution across the United States to evaluate these critical science questions. The model will be forced with real time output from numerical prediction models, satellite data, and radar precipitation measurements. Model parameters will be derived from the existing GIS vegetation and soil coverages. The model results will be aggregated to various scales to assess water and energy balances and these will be validated with various in-situ observations.

  1. Distribution and sources of organic matter in surface marine sediments across the North American Arctic margin

    Science.gov (United States)

    Goñi, Miguel A.; O'Connor, Alison E.; Kuzyk, Zou Zou; Yunker, Mark B.; Gobeil, Charles; Macdonald, Robie W.

    2013-09-01

    As part of the International Polar Year research program, we conducted a survey of surface marine sediments from box cores along a section extending from the Bering Sea to Davis Strait via the Canadian Archipelago. We used bulk elemental and isotopic compositions, together with biomarkers and principal components analysis, to elucidate the distribution of marine and terrestrial organic matter in different regions of the North American Arctic margin. Marked regional contrasts were observed in organic carbon loadings, with the highest values (≥1 mg C m-2 sediment) found in sites along Barrow Canyon and the Chukchi and Bering shelves, all of which were characterized by sediments with low oxygen exposure, as inferred from thin layers (cutin acids) all indicate marked regional differences in the proportions of marine and terrigenous organic matter present in surface sediments. Regions such as Barrow Canyon and the Mackenzie River shelf were characterized by the highest contributions of land-derived organic matter, with compositional characteristics that suggested distinct sources and provenance. In contrast, sediments from the Canadian Archipelago and Davis Strait had the smallest contributions of terrigenous organic matter and the lowest organic carbon loadings indicative of a high degree of post-depositional oxidation.

  2. Effect of nanographene platelets (NGP) surface area on organic dye adsorption using Fe3O4-NGP composites

    Science.gov (United States)

    Taufik, A.; Saleh, R.

    2016-11-01

    Fe3O4-NanoGraphene Platelets (NGP) composites with different surface area were successfully synthesized using sol gel method. The inverse cubic spinel structures as well as graphitic like structure from NGP were detected using X-Ray Diffraction (XRD) Measurement, while the ferromagnetic behavior for all samples were detected using Vibrating Sample Magnetometry (VSM) measurement. The vibrational mode for all samples were characterized using Fourier Transform Infrared Spectroscopy (FT-IR), and thermal stability for all samples were characterized using Thermogravimetric Analysis (TGA). The adsorption process were tested using methylene blue (MB) as a model of organic pollutant. The result showed that the higher NGP surface area could enhance the adsorption capacity of the samples. The kinetic model of adsorption shows that the adsorption process of Fe3O4-NGP materials followed the second order kinetic reaction. The reusability of adsorbent were also performed to analyze the stability of the adsorbent.

  3. Modeling Surface Roughness to Estimate Surface Moisture Using Radarsat-2 Quad Polarimetric SAR Data

    Science.gov (United States)

    Nurtyawan, R.; Saepuloh, A.; Budiharto, A.; Wikantika, K.

    2016-08-01

    Microwave backscattering from the earth's surface depends on several parameters such as surface roughness and dielectric constant of surface materials. The two parameters related to water content and porosity are crucial for estimating soil moisture. The soil moisture is an important parameter for ecological study and also a factor to maintain energy balance of land surface and atmosphere. Direct roughness measurements to a large area require extra time and cost. Heterogeneity roughness scale for some applications such as hydrology, climate, and ecology is a problem which could lead to inaccuracies of modeling. In this study, we modeled surface roughness using Radasat-2 quad Polarimetric Synthetic Aperture Radar (PolSAR) data. The statistical approaches to field roughness measurements were used to generate an appropriate roughness model. This modeling uses a physical SAR approach to predicts radar backscattering coefficient in the parameter of radar configuration (wavelength, polarization, and incidence angle) and soil parameters (surface roughness and dielectric constant). Surface roughness value is calculated using a modified Campbell and Shepard model in 1996. The modification was applied by incorporating the backscattering coefficient (σ°) of quad polarization HH, HV and VV. To obtain empirical surface roughness model from SAR backscattering intensity, we used forty-five sample points from field roughness measurements. We selected paddy field in Indramayu district, West Java, Indonesia as the study area. This area was selected due to intensive decreasing of rice productivity in the Northern Coast region of West Java. Third degree polynomial is the most suitable data fitting with coefficient of determination R2 and RMSE are about 0.82 and 1.18 cm, respectively. Therefore, this model is used as basis to generate the map of surface roughness.

  4. A mass transfer model for predicting emission of the volatile organic compounds in wet building materials

    Institute of Scientific and Technical Information of China (English)

    ZHANG Tao; JIA Li

    2008-01-01

    A new mass transfer model is developped to predict the volatile organic compounds (VOCs) from fresh wet building materials. The dry section of wet materials during the process of VOC emission from wet building materials is considered in this new model, differing from the mass transfer-based models in other literatures. The mechanism of effect of saturated vapor pressure on the surface of wet building materials in the process of VOC emission is discussed. The concentration of total volatile organic compounds (TVOC) in the building materials gradually decreases as the emission of VOCs begins, and the vapor pressure of VOCs on the surface of wet building materials decreases in the case of newly wet building materials. To ensure the partial pressure of VOCs on the surface of wet building materials to be saturated vapor pressure, the interface of gas-wet layer is lowered, and a dry layer of no-volatile gases in the material is formed. Compared with the results obtained by VB model, CFD model and the ex-periment data, the results obtained by the present model agree well with the results obtained by CFD model and the experiment data. The present model is more accurate in predicting emission of VOC from wet building materials than VB model.

  5. Dust evolution, a global view: III. Core/mantle grains, organic nano-globules, comets and surface chemistry

    Science.gov (United States)

    Jones, A. P.

    2016-12-01

    Within the framework of The Heterogeneous dust Evolution Model for Interstellar Solids (THEMIS), this work explores the surface processes and chemistry relating to core/mantle interstellar and cometary grain structures and their influence on the nature of these fascinating particles. It appears that a realistic consideration of the nature and chemical reactivity of interstellar grain surfaces could self-consistently and within a coherent framework explain: the anomalous oxygen depletion, the nature of the CO dark gas, the formation of `polar ice' mantles, the red wing on the 3 μm water ice band, the basis for the O-rich chemistry observed in hot cores, the origin of organic nano-globules and the 3.2 μm `carbonyl' absorption band observed in comet reflectance spectra. It is proposed that the reaction of gas phase species with carbonaceous a-C(:H) grain surfaces in the interstellar medium, in particular the incorporation of atomic oxygen into grain surfaces in epoxide functional groups, is the key to explaining these observations. Thus, the chemistry of cosmic dust is much more intimately related with that of the interstellar gas than has previously been considered. The current models for interstellar gas and dust chemistry will therefore most likely need to be fundamentally modified to include these new grain surface processes.

  6. A survey of financial planning models for health care organizations.

    Science.gov (United States)

    Coleman, J R; Kaminsky, F C; McGee, F

    1978-01-01

    This paper describes "what if?" financial planning models developed for health care administrators and financial managers to study and evaluate the economic impact of changes in a health care organization's charge structure, operating policies, reimbursement plans, and services and resources. Models for inpatient and outpatient care systems are presented. The models are described in terms of input, output, and application. An assessment of the state of the art of financial planning and prospects for the future of what if?models are given.

  7. The Community Surface Dynamics Modeling System: Experiences on Building a Collaborative Modeling Platform

    Science.gov (United States)

    Overeem, I.; Hutton, E.; Kettner, A.; Peckham, S. D.; Syvitski, J. P.

    2012-12-01

    The Community Surface Dynamics Modeling System - CSDMS- develops a software platform with shared and coupled modules for modeling earth surface processes as a community resource. The framework allows prediction of water, sediment and nutrient transport through the landscape and seacape. The underlying paradigm is that the Earth surface we live on is a dynamic system; topography changes with seasons, with landslides and earthquakes, with erosion and deposition. The Earth Surface changes due to storms and floods, and important boundaries, like the coast, are ever-moving features. CSDMS sets out to make better predictions of these changes. Earth surface process modeling bridges the terrestrial, coastal and marine domains and requires understanding of the system over a range of time scales, which inherently needs interdisciplinarity. Members of CSDMS (~830 in July 2012) are largely from academic institutions (˜75%), followed by federal agencies (˜17%), and oil and gas companies (˜5%). Members and governmental bodies meet once annually and rely additionally on web-based information for communication. As an organization that relies on volunteer participation, CSDMS faces challenges to scientific collaboration. Encouraging volunteerism among its members to provide and adapt metadata and model code to be sufficiently standardized for coupling is crucial to building an integrated community modeling system. We here present CSDMS strategies aimed at providing the appropriate technical tools and cyberinfrastructure to support a variety of user types, ranging from advanced to novice modelers. Application of these advances in science is key, both into the educational realm and for managers and decision-makers. We discuss some of the implemented ideas to further organizational transparency and user engagement in small-scale governance, such as advanced trackers and voting systems for model development prioritization through the CSDMS wiki. We analyzed data on community

  8. Comparative Analysis of Uncertainties in Urban Surface Runoff Modelling

    DEFF Research Database (Denmark)

    Thorndahl, Søren; Schaarup-Jensen, Kjeld

    2007-01-01

    In the present paper a comparison between three different surface runoff models, in the numerical urban drainage tool MOUSE, is conducted. Analysing parameter uncertainty, it is shown that the models are very sensitive with regards to the choice of hydrological parameters, when combined overflow...... analysis, further research in improved parameter assessment for surface runoff models is needed....... volumes are compared - especially when the models are uncalibrated. The occurrences of flooding and surcharge are highly dependent on both hydrological and hydrodynamic parameters. Thus, the conclusion of the paper is that if the use of model simulations is to be a reliable tool for drainage system...

  9. Modeling the impact of land surface feedbacks on post landfall tropical cyclones

    Science.gov (United States)

    Subramanian, Subashini

    The land surface is an important component of numerical models. The land surface models are modules that control energy partitioning, compute surface exchange coefficients and form the only physical boundary in a regional scale numerical model. Thus, an accurate representation of land surface is critical to compute surface fluxes, represent the boundary layer evolution and affect changes in weather systems. Land surface can affect landfalling tropical cyclones in two ways: (i) when the cyclone is offshore and land can influence cyclones by introducing dry (or moist) air that can weaken (or strengthen) the organized convective structure of cyclones, and (ii) land can affect the evolution of cyclones post landfall by modifying the surface heat fluxes and introducing additional surface drag. In this dissertation, the hypothesis that improved representation of land surface conditions will improve the prediction of landfalling tropical cyclones is tested. To that effect, a comprehensive review of land surface effects on tropical cyclones was undertaken and an idealized study was conducted to study the impact of antecedent soil temperature on the sustenance/reintensification of tropical cyclones over land. Rainfall verification for cyclone events over the Atlantic Ocean was conducted and a comparison study between land models--GFDL Slab and Noah, also considers the sensitivity of tropical cyclone models to land surface parameterizations. The recent adoption of Noah land model with hydrology products in HWRF offers a unique opportunity to couple a river routing model to HWRF to provide streamflow estimations from the HWRF model and this dissertation has outlined techniques to real time predict streamflow for United States with HWRF forcing. Results from this dissertation research indicate antecedent land surface conditions can affect tropical cyclone evolution post landfall and high soil temperature and thermally diffusive soil texture of land surface are critical factors

  10. MODELING THE INTERACTION OF AGROCHEMICALS WITH ENVIRONMENTAL SURFACES: PESTICIDES ON RUTILE AND ORGANO-RUTILE SURFACES

    Science.gov (United States)

    Non-bonded interactions between model pesticides and organo-mineral surfaces have been studied using molecular mechanical conformational calculations and molecular dynamics simulations. The minimum energy conformations and relative binding energies for the interaction of atrazine...

  11. Drosophila melanogaster as a model organism to study nanotoxicity.

    Science.gov (United States)

    Ong, Cynthia; Yung, Lin-Yue Lanry; Cai, Yu; Bay, Boon-Huat; Baeg, Gyeong-Hun

    2015-05-01

    Drosophila melanogaster has been used as an in vivo model organism for the study of genetics and development since 100 years ago. Recently, the fruit fly Drosophila was also developed as an in vivo model organism for toxicology studies, in particular, the field of nanotoxicity. The incorporation of nanomaterials into consumer and biomedical products is a cause for concern as nanomaterials are often associated with toxicity in many in vitro studies. In vivo animal studies of the toxicity of nanomaterials with rodents and other mammals are, however, limited due to high operational cost and ethical objections. Hence, Drosophila, a genetically tractable organism with distinct developmental stages and short life cycle, serves as an ideal organism to study nanomaterial-mediated toxicity. This review discusses the basic biology of Drosophila, the toxicity of nanomaterials, as well as how the Drosophila model can be used to study the toxicity of various types of nanomaterials.

  12. A coarse grain model for protein-surface interactions

    Science.gov (United States)

    Wei, Shuai; Knotts, Thomas A.

    2013-09-01

    The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

  13. EQUIVALENT NORMAL CURVATURE APPROACH MILLING MODEL OF MACHINING FREEFORM SURFACES

    Institute of Scientific and Technical Information of China (English)

    YI Xianzhong; MA Weiguo; QI Haiying; YAN Zesheng; GAO Deli

    2008-01-01

    A new milling methodology with the equivalent normal curvature milling model machining freeform surfaces is proposed based on the normal curvature theorems on differential geometry. Moreover, a specialized whirlwind milling tool and a 5-axis CNC horizontal milling machine are introduced. This new milling model can efficiently enlarge the material removal volume at the tip of the whirlwind milling tool and improve the producing capacity. The machining strategy of this model is to regulate the orientation of the whirlwind milling tool relatively to the principal directions of the workpiece surface at the point of contact, so as to create a full match with collision avoidance between the workpiece surface and the symmetric rotational surface of the milling tool. The practical results show that this new milling model is an effective method in machining complex three- dimensional surfaces. This model has a good improvement on finishing machining time and scallop height in machining the freeform surfaces over other milling processes. Some actual examples for manufacturing the freeform surfaces with this new model are given.

  14. Pulsed supersonic molecular beam for characterization of chemically active metal-organic complexes at surfaces

    Science.gov (United States)

    Lear, Amanda M.

    Metal-organic coordination networks (MOCNs) at surfaces consist of a complex of organic ligands bound to an atomic metal center. The MOCNs, when chosen appropriately, can form highly-ordered arrays at surfaces. Ultra-high vacuum surface studies allow control of surface composition and provide 2D growth restrictions, which lead to under-coordinated metal centers. These systems provide an opportunity to tailor the chemical function of the metal centers due to the steric restrictions imposed by the surface. Tuning the adsorption/desorption energy at a metal center and developing a cooperative environment for catalysis are the key scientific questions that motivate the construction of a molecular beam surface analysis system. Characterization of the created systems can be performed utilizing a pulsed supersonic molecular beam (PSMB) in unison with a quadrupole mass spectrometer. A PSMB allows for the highly controlled delivery of reactants with well-defined energy to a given platform making it possible to elucidate detailed chemical tuning information. In this thesis, a summary of prior theoretical molecular beam derivations is provided. Design considerations and an overview of the construction procedure for the current molecular beam apparatus, including initial characterization experiments, are presented. By impinging an Ar beam on a Ag(111) surface, the location of the specular angle (˜65°) and rough sample perimeter coordinates were determined. Additionally, surface analysis experiments, mainly Auger Electron Spectroscopy (AES), were performed to investigate the oxidation of epitaxial graphene on the SiC(0001) surface utilizing an oxygen cracking method. The AES experiments are described in detail and highlight the challenges that were faced when several different graphene samples were used for the oxygen adsorption/desorption experiments.

  15. Sea salt aerosols as a reactive surface for inorganic and organic acidic gases in the arctic troposphere

    Directory of Open Access Journals (Sweden)

    J. W. Chi

    2015-06-01

    Full Text Available Sea salt aerosols (SSA are dominant particles in the arctic atmosphere and determine the polar radiative balance. SSA react with acidic pollutants that lead to changes of physical and chemical properties of their surface, which in turn alter their hygroscopic and optical properties. Transmission electron microscopy with energy-dispersive X-ray spectrometry was used to analyze morphology, composition, size, and mixing state of individual SSA at Ny-Ålesund, Svalbard in summertime. Individual fresh SSA contained cubic NaCl coated by certain amounts of MgCl2 and CaSO4. Individual partially aged SSA contained irregular NaCl coated by a mixture of NaNO3, Na2SO4, Mg(NO32, and MgSO4. The comparison suggests the hydrophilic MgCl2 coating in fresh SSA likely intrigued the heterogeneous reactions at the beginning of SSA and acidic gases. Individual fully aged SSA normally had Na2SO4 cores and an amorphous coating of NaNO3. Elemental mappings of individual SSA particles revealed that as the particles ageing Cl gradually decreased but the C, N, O, and S content increased. 12C14N− mapping from nanoscale secondary ion mass spectrometry indicates that organic matter increased in the aged SSA compared with the fresh SSA. 12C14N− line scans further show that organic matter was mainly concentrated on the aged SSA surface. These new findings indicate that this mixture of organic matter and NaNO3 on particle surfaces determines their hygroscopic and optical properties. These abundant SSA, whose reactive surfaces absorb inorganic and organic acidic gases in the arctic troposphere, need to be incorporated into atmospheric chemical models.

  16. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

    KAUST Repository

    Ryno, Sean M.

    2016-05-16

    The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.

  17. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors.

    Science.gov (United States)

    Ryno, Sean M; Risko, Chad; Brédas, Jean-Luc

    2016-06-08

    The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.

  18. Study on Dielectric Function Models for Surface Plasmon Resonance Structure

    Directory of Open Access Journals (Sweden)

    Peyman Jahanshahi

    2014-01-01

    Full Text Available The most common permittivity function models are compared and identifying the best model for further studies is desired. For this study, simulations using several different models and an analytical analysis on a practical surface Plasmon structure were done with an accuracy of ∼94.4% with respect to experimental data. Finite element method, combined with dielectric properties extracted from the Brendel-Bormann function model, was utilized, the latter being chosen from a comparative study on four available models.

  19. Adhesion to model surfaces in a flow through system

    Energy Technology Data Exchange (ETDEWEB)

    Habeger, C.F.; Linhart, R.V.; Adair, J.H. [Univ. of Florida, Gainesville, FL (United States)

    1995-12-31

    A hydrodynamic method for measuring the adhesion of particles to a surface has been designed. By using hydrodynamic flow to remove particles from a model surface, the adhesive strength of particles to the surface can be measured using a flow-through cell. The hydrodynamic force required to displace a particle is calculated using the cell dimensions and the flow rate in Poiseuille`s equation.

  20. Atomistic simulation study of the interaction of organic adsorbates with fluorapatite surfaces

    CSIR Research Space (South Africa)

    Mkhonto, D

    2006-04-01

    Full Text Available MMM 2006 UL Methodology Block I Block II surface •Region I : ions relaxed •Region II : ions kept at bulk equilibrium position } } Metadise program • Static lattice minimisation technique • Forces between species described by potential model... • Surface Ca move into the bulk Ca-O shorter. • Alternating lengthening and shortening of F-F distances into the bulk. MMM 2006 UL γw(Jm-2) 0.45 0.75 0.61 0.72 1.67 0.88 Surface energies of un-relaxed, relaxed and hydrated surfaces. ( )2h b H...

  1. Integrating Surface Modeling into the Engineering Design Graphics Curriculum

    Science.gov (United States)

    Hartman, Nathan W.

    2006-01-01

    It has been suggested there is a knowledge base that surrounds the use of 3D modeling within the engineering design process and correspondingly within engineering design graphics education. While solid modeling receives a great deal of attention and discussion relative to curriculum efforts, and rightly so, surface modeling is an equally viable 3D…

  2. Integrating Surface Modeling into the Engineering Design Graphics Curriculum

    Science.gov (United States)

    Hartman, Nathan W.

    2006-01-01

    It has been suggested there is a knowledge base that surrounds the use of 3D modeling within the engineering design process and correspondingly within engineering design graphics education. While solid modeling receives a great deal of attention and discussion relative to curriculum efforts, and rightly so, surface modeling is an equally viable 3D…

  3. Hydration dynamics near a model protein surface

    Energy Technology Data Exchange (ETDEWEB)

    Russo, Daniela; Hura, Greg; Head-Gordon, Teresa

    2003-09-01

    The evolution of water dynamics from dilute to very high concentration solutions of a prototypical hydrophobic amino acid with its polar backbone, N-acetyl-leucine-methylamide (NALMA), is studied by quasi-elastic neutron scattering and molecular dynamics simulation for both the completely deuterated and completely hydrogenated leucine monomer. We observe several unexpected features in the dynamics of these biological solutions under ambient conditions. The NALMA dynamics shows evidence of de Gennes narrowing, an indication of coherent long timescale structural relaxation dynamics. The translational water dynamics are analyzed in a first approximation with a jump diffusion model. At the highest solute concentrations, the hydration water dynamics is significantly suppressed and characterized by a long residential time and a slow diffusion coefficient. The analysis of the more dilute concentration solutions takes into account the results of the 2.0M solution as a model of the first hydration shell. Subtracting the first hydration layer based on the 2.0M spectra, the translational diffusion dynamics is still suppressed, although the rotational relaxation time and residential time are converged to bulk-water values. Molecular dynamics analysis shows spatially heterogeneous dynamics at high concentration that becomes homogeneous at more dilute concentrations. We discuss the hydration dynamics results of this model protein system in the context of glassy systems, protein function, and protein-protein interfaces.

  4. Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces: Consonance of Simulation and Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Pratihar, Subha; Barnes, George L.; Laskin, Julia; Hase, William L.

    2016-08-18

    In this Perspective mass spectrometry experiments and chemical dynamics simulations are described which have explored the atomistic dynamics of protonated peptide ions, peptide-H+, colliding with organic surfaces. These studies have investigated surface-induced dissociation (SID) for which peptide-H+ fragments upon collision with the surface, peptide-H+ physisorption on the surface, soft landing (SL), and peptide-H+ reaction with the surface, reactive landing (RL). The simulations include QM+MM and QM/MM direct dynamics. For collisions with self-assembled monolayer (SAM) surfaces there is quite good agreement between experiment and simulation in the efficiency of energy transfer to the peptide-H+ ion’s internal degrees of freedom. Both the experiments and simulations show two mechanisms for peptide-H+ fragmentation, i.e. shattering and statistical, RRKM dynamics. Mechanisms for SL are probed in simulations of collisions of protonated dialanine with a perfluorinated SAM surface. RL has been studied experimentally for a number of peptide-H+ + surface systems, and qualitative agreement between simulation and experiment is found for two similar systems.

  5. Modeling of a nanoscale flexoelectric energy harvester with surface effects

    Science.gov (United States)

    Yan, Zhi

    2017-04-01

    This work presents the modeling of a beam energy harvester scavenging energy from ambient vibration based on the phenomenon of flexoelectricity. By considering surface elasticity, residual surface stress, surface piezoelectricity and bulk flexoelectricity, a modified Euler-Bernoulli beam model for the energy harvester is developed. After deriving the requisite energy expressions, the extended Hamilton's principle and the assumed-modes method are employed to obtain the discrete electromechanical Euler-Lagrange's equations. Then, the expressions of the steady-state electromechanical responses are given for harmonic base excitation. Numerical simulations are conducted to show the output voltage and the output power of the flexoelectric energy harvesters with different materials and sizes. Particular emphasis is given to the surface effects on the performance of the energy harvesters. It is found that the surface effects are sensitive to the beam geometries and the surface material constants, and the effect of residual surface stress is more significant than that of the surface elasticity and the surface piezoelectricity. The axial deformation of the beam is also considered in the model to account for the electromechanical coupling due to piezoelectricity, and results indicate that piezoelectricity will diminish the output electrical quantities for the case investigated. This work could lead to the development of flexoelectric energy harvesters that can make the micro- and nanoscale sensor systems autonomous.

  6. Surface Patterning of PEDOT:PSS by Photolithography for Organic Electronic Devices

    Directory of Open Access Journals (Sweden)

    Shihong Ouyang

    2015-01-01

    Full Text Available Along with the development of organic electronics, conductive polymer of PEDOT:PSS has been attracting more and more attention because they possess various novel electrical, optical, and mechanical properties, which render them useful in modern organic optoelectronic devices. Due to its organic nature, it is lightweight and can be fabricated into flexible devices. For better device processing and integrating, it is essential to tune their surface morphologies, and photolithography is the best choice at present. In this paper, current PEDOT:PSS patterning approaches using photolithography are reviewed, and some of our works are also briefly introduced. Appropriate photolithographic patterning process for PEDOT:PSS will enable its application in future organic electronics.

  7. Analysis of organic contaminants from silicon wafer and disk surfaces by thermal desorption-GC-MS

    Science.gov (United States)

    Camenzind, Mark J.; Ahmed, Latif; Kumar, Anurag

    1999-03-01

    Organic contaminants can affect semiconductor wafer processing including gate oxide integrity, polysilicon growth, deep ultraviolet photoresist line-width, and cleaning & etching steps. Organophosphates are known to counter dope silicon wafers. Organic contaminants in disk drives can cause failures due to stiction or buildup on the heads. Therefore, it is important to identify organic contaminants adsorbed on wafer or disk surfaces and find their sources so they can be either completely eliminated or at least controlled. Dynamic headspace TD-GC-MS (Thermal Desorption-Gas Chromatography-Mass Spectrometry) methods are very sensitive and can be used to identify organic contaminants on disks and wafers, in air, or outgassing from running drives or their individual components.

  8. The SRFR 5 modeling system for surface irrigation

    Science.gov (United States)

    The SRFR program is a modeling system for surface irrigation. It is a central component of WinSRFR, a software package for the hydraulic analysis of surface irrigation systems. SRFR solves simplified versions of the equations of unsteady open channel flow coupled to a user selected infiltration mod...

  9. Mathematical and computer modeling of component surface shaping

    Science.gov (United States)

    Lyashkov, A.

    2016-04-01

    The process of shaping technical surfaces is an interaction of a tool (a shape element) and a component (a formable element or a workpiece) in their relative movements. It was established that the main objects of formation are: 1) a discriminant of a surfaces family, formed by the movement of the shape element relatively the workpiece; 2) an enveloping model of the real component surface obtained after machining, including transition curves and undercut lines; 3) The model of cut-off layers obtained in the process of shaping. When modeling shaping objects there are a lot of insufficiently solved or unsolved issues that make up a single scientific problem - a problem of qualitative shaping of the surface of the tool and then the component surface produced by this tool. The improvement of known metal-cutting tools, intensive development of systems of their computer-aided design requires further improvement of the methods of shaping the mating surfaces. In this regard, an important role is played by the study of the processes of shaping of technical surfaces with the use of the positive aspects of analytical and numerical mathematical methods and techniques associated with the use of mathematical and computer modeling. The author of the paper has posed and has solved the problem of development of mathematical, geometric and algorithmic support of computer-aided design of cutting tools based on computer simulation of the shaping process of surfaces.

  10. Land Surface Verification Toolkit (LVT) - A Generalized Framework for Land Surface Model Evaluation

    Science.gov (United States)

    Kumar, Sujay V.; Peters-Lidard, Christa D.; Santanello, Joseph; Harrison, Ken; Liu, Yuqiong; Shaw, Michael

    2011-01-01

    Model evaluation and verification are key in improving the usage and applicability of simulation models for real-world applications. In this article, the development and capabilities of a formal system for land surface model evaluation called the Land surface Verification Toolkit (LVT) is described. LVT is designed to provide an integrated environment for systematic land model evaluation and facilitates a range of verification approaches and analysis capabilities. LVT operates across multiple temporal and spatial scales and employs a large suite of in-situ, remotely sensed and other model and reanalysis datasets in their native formats. In addition to the traditional accuracy-based measures, LVT also includes uncertainty and ensemble diagnostics, information theory measures, spatial similarity metrics and scale decomposition techniques that provide novel ways for performing diagnostic model evaluations. Though LVT was originally designed to support the land surface modeling and data assimilation framework known as the Land Information System (LIS), it also supports hydrological data products from other, non-LIS environments. In addition, the analysis of diagnostics from various computational subsystems of LIS including data assimilation, optimization and uncertainty estimation are supported within LVT. Together, LIS and LVT provide a robust end-to-end environment for enabling the concepts of model data fusion for hydrological applications. The evolving capabilities of LVT framework are expected to facilitate rapid model evaluation efforts and aid the definition and refinement of formal evaluation procedures for the land surface modeling community.

  11. Land surface Verification Toolkit (LVT – a generalized framework for land surface model evaluation

    Directory of Open Access Journals (Sweden)

    S. V. Kumar

    2012-02-01

    Full Text Available Model evaluation and verification are key in improving the usage and applicability of simulation models for real-world applications. In this article, the development and capabilities of a formal system for land surface model evaluation called the Land surface Verification Toolkit (LVT is described. LVT is designed to provide an integrated environment for systematic land model evaluation and facilitates a range of verification approaches and analysis capabilities. LVT operates across multiple temporal and spatial scales and employs a large suite of in-situ, remotely sensed and other model and reanalysis datasets in their native formats. In addition to the traditional accuracy-based measures, LVT also includes uncertainty and ensemble diagnostics, information theory measures, spatial similarity metrics and scale decomposition techniques that provide novel ways for performing diagnostic model evaluations. Though LVT was originally designed to support the land surface modeling and data assimilation framework known as the Land Information System (LIS, it supports hydrological data products from non-LIS environments as well. In addition, the analysis of diagnostics from various computational subsystems of LIS including data assimilation, optimization and uncertainty estimation are supported within LVT. Together, LIS and LVT provide a robust end-to-end environment for enabling the concepts of model data fusion for hydrological applications. The evolving capabilities of LVT framework are expected to facilitate rapid model evaluation efforts and aid the definition and refinement of formal evaluation procedures for the land surface modeling community.

  12. Land surface Verification Toolkit (LVT – a generalized framework for land surface model evaluation

    Directory of Open Access Journals (Sweden)

    S. V. Kumar

    2012-06-01

    Full Text Available Model evaluation and verification are key in improving the usage and applicability of simulation models for real-world applications. In this article, the development and capabilities of a formal system for land surface model evaluation called the Land surface Verification Toolkit (LVT is described. LVT is designed to provide an integrated environment for systematic land model evaluation and facilitates a range of verification approaches and analysis capabilities. LVT operates across multiple temporal and spatial scales and employs a large suite of in-situ, remotely sensed and other model and reanalysis datasets in their native formats. In addition to the traditional accuracy-based measures, LVT also includes uncertainty and ensemble diagnostics, information theory measures, spatial similarity metrics and scale decomposition techniques that provide novel ways for performing diagnostic model evaluations. Though LVT was originally designed to support the land surface modeling and data assimilation framework known as the Land Information System (LIS, it supports hydrological data products from non-LIS environments as well. In addition, the analysis of diagnostics from various computational subsystems of LIS including data assimilation, optimization and uncertainty estimation are supported within LVT. Together, LIS and LVT provide a robust end-to-end environment for enabling the concepts of model data fusion for hydrological applications. The evolving capabilities of LVT framework are expected to facilitate rapid model evaluation efforts and aid the definition and refinement of formal evaluation procedures for the land surface modeling community.

  13. Modeling structure and flexibility of Candida antarctica lipase B in organic solvents

    Directory of Open Access Journals (Sweden)

    Pleiss Jürgen

    2008-02-01

    Full Text Available Abstract Background The structure and flexibility of Candida antarctica lipase B in water and five different organic solvent models was investigated using multiple molecular dynamics simulations to describe the effect of solvents on structure and dynamics. Interactions of the solvents with the protein and the distribution of water molecules at the protein surface were examined. Results The simulated structure was independent of the solvent, and had a low deviation from the crystal structure. However, the hydrophilic surface of CALB in non-polar solvents decreased by 10% in comparison to water, while the hydrophobic surface is slightly increased by 1%. There is a large influence on the flexibility depending on the dielectric constant of the solvent, with a high flexibility in water and a low flexibility in organic solvents. With decreasing dielectric constant, the number of surface bound water molecules significantly increased and a spanning water network with an increasing size was formed. Conclusion The reduced flexibility of Candida antarctica lipase B in organic solvents is caused by a spanning water network resulting from less mobile and slowly exchanging water molecules at the protein-surface. The reduced flexibility of Candida antarctica lipase B in organic solvent is not only caused by the interactions between solvent-protein, but mainly by the formation of a spanning water network.

  14. Advanced microwave forward model for the land surface data assimilation

    Science.gov (United States)

    Park, Chang-Hwan; Pause, Marion; Gayler, Sebastian; Wollschlaeger, Ute; Jackson, Thomas J.; LeDrew, Ellsworth; Behrendt, Andreas; Wulfmeyer, Volker

    2015-04-01

    From local to global scales, microwave remote-sensing techniques can provide temporally and spatially highly resolved observations of land surface properties including soil moisture and temperature as well as the state of vegetation. These variables are critical for agricultural productivity and water resource management. Furthermore, having accurate information of these variables allows us to improve the performances of numerical weather forecasts and climate prediction models. However, it is challenging to translate a measured brightness temperature into the multiple land surface properties because of the inherent inversion problem. In this study, we introduce a novel forward model for microwave remote sensing to resolve this inversion problem and to close the gap between land surface modeling and observations. It is composed of the Noah-MP land surface model as well as new models for the dielectric mixing and the radiative transfer. For developing a realistic forward operator, the land surface model must simulate soil and vegetation processes properly. The Noah-MP land surface model provides an excellent starting point because it contains already a sophisticated soil texture and land cover data set. Soil moisture transport is derived using the Richards equation in combination with a set of soil hydraulic parameters. Vegetation properties are considered using several photosynthesis models with different complexity. The energy balance is closed for the top soil and the vegetation layers. The energy flux becomes more realistic due to including not only the volumetric ratio of land surface properties but also their surface fraction as sub-grid scale information (semitile approach). Dielectric constant is the fundamental link to quantify the land surface properties. Our physical based new dielectric-mixing model is superior to previous calibration and semi-empirical approaches. Furthermore, owing to the consideration of the oversaturated surface dielectric behaviour

  15. Phytoremediation and its models for organic contaminated soils

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    Soil pollution has been attracting considerable public attentions over the last decades. Sorts of traditional physiochemical methods have been used to remove the organic pollutants from soils. However, the enormous costs and low efficiencies associated with these remediation technologies limit their availabilities. Phytoremediation is an emerging technology that uses plants to cleanup pollutants in soils. As overwhelmingly positive results have been shown, phytoremediation is a most economical and effective remediation technique for organic contaminated soils. In this paper phytoremediation and its models for organic contaminated soils is overviewed. The mechanisms of phytoremediation mainly include the direct plant uptake of organic pollutants, degradation by plant-derived degradative enzymes, and stimulated biodegradation in plant rhizosphere. Phytoremediation efficiency is tightly related to physicochemical properties of organic pollutants, environmental characteristics, and plant types. It is no doubt that soil amendments such as surfactants change the solubilities and availabilities of organic pollutants in soils. However, little information is available about effects of soil amendments on phytoremediation efficiencies. Phytoremediation models have been developed to simulate and predict the environmental behavior of organic pollutants, and progress of models is illustrated. In many ways phytoremediation is still in its initial stage, and recommendations for the future research on phytoremediation are presented.

  16. Microscopic Analysis and Modeling of Airport Surface Sequencing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Although a number of airportal surface models exist and have been successfully used for analysis of airportal operations, only recently has it become possible to...

  17. Sevoflurane Remifentanil Interaction Comparison of Different Response Surface Models

    NARCIS (Netherlands)

    Heyse, Bjorn; Proost, Johannes H.; Schumacher, Peter M.; Bouillon, Thomas W.; Vereecke, Hugo E. M.; Eleveld, Douglas J.; Luginbuehl, Martin; Struys, Michel M. R. F.

    2012-01-01

    Background: Various pharmacodynamic response surface models have been developed to quantitatively describe the relationship between two or more drug concentrations with their combined clinical effect. We examined the interaction of remifentanil and sevoflurane on the probability of tolerance to shak

  18. Surface Ship Shock Modeling and Simulation: Two-Dimensional Analysis

    Directory of Open Access Journals (Sweden)

    Young S. Shin

    1998-01-01

    Full Text Available The modeling and simulation of the response of a surface ship system to underwater explosion requires an understanding of many different subject areas. These include the process of underwater explosion events, shock wave propagation, explosion gas bubble behavior and bubble-pulse loading, bulk and local cavitation, free surface effect, fluid-structure interaction, and structural dynamics. This paper investigates the effects of fluid-structure interaction and cavitation on the response of a surface ship using USA-NASTRAN-CFA code. First, the one-dimensional Bleich-Sandler model is used to validate the approach, and second, the underwater shock response of a two-dimensional mid-section model of a surface ship is predicted with a surrounding fluid model using a constitutive equation of a bilinear fluid which does not allow transmission of negative pressures.

  19. Investigation of Multilayer Organic Insulation Structure on Surface Flashover Properties and Mechanism in Vacuum

    Institute of Scientific and Technical Information of China (English)

    LI Shengtao; HUANG Qifeng

    2013-01-01

    In order to further investigate the surface flashover mechanism in vacuum,the surface flashover and electric field distribution of multilayer organic insulation structure are studied and developed based on the previous studies.The samples ofmultilayer organic insulation structure are prepared by inserting multilayer organic composite material with different relative permittivity between the electrode and the dielectric.Two multilayer organic insulation structures are prepared in this study.One is the cylindrical samples,the other is 45° samples.The impulse (1.2/50 μs) and DC flashover voltages in vacuum are tested,and the electric field distributions of two insulation structures are analyzed by ANSYS.It is found that these two insulation structure could effectively improve the surface flashover performance in vacuum.The results indicate that the highest impulse first flashover voltage of cylindrical samples reaches 65 kV and increases by 25% under impulse voltage.The highest first flashover voltage of/c samples reaches 81 kV and increases by 32% under impulse voltage.The results of electric field simulation demonstrate that different mechanisms exist between 45° insulation structure and cylindrical structure.

  20. Including Finite Surface Span Effects in Empirical Jet-Surface Interaction Noise Models

    Science.gov (United States)

    Brown, Clifford A.

    2016-01-01

    The effect of finite span on the jet-surface interaction noise source and the jet mixing noise shielding and reflection effects is considered using recently acquired experimental data. First, the experimental setup and resulting data are presented with particular attention to the role of surface span on far-field noise. These effects are then included in existing empirical models that have previously assumed that all surfaces are semi-infinite. This extended abstract briefly describes the experimental setup and data leaving the empirical modeling aspects for the final paper.

  1. Evaluation of BAER surface model for aerosol optical thickness retrieval over land surface

    Directory of Open Access Journals (Sweden)

    Y. S. Chiang

    2012-04-01

    Full Text Available Estimation of surface reflectance is essential for an accurate retrieval of aerosol optical thickness (AOT by satellite remote sensing approach. Due to the variability of surface reflectance over land surfaces, a surface model is required to take into account the crucial factor controlling this variability. In the present study, we attempted to simulate surface reflectance in the short-wave channels with two methods, namely the land cover type dependent method and a two-source linear model. In the two-source linear model, we assumed that the spectral property can be described by a mixture of vegetated and non-vegetated area, and both the normalized difference vegetation index (NDVI, and the vegetation continuous field (VCF was applied to summarize this surface characteristic. By comparing our estimation with surface reflectance data derived from Moderate Resolution Imaging Spectroradiometer (MODIS, it indicated that the land cover type approach did not provide a better estimation because of inhomogeneous land cover pattern and the mixing pixel properties. For the two-source linear method, the study suggested that the use of NDVI as parameterization for vegetation fraction can reflect the spectral behavior of shortwave surface reflectance, despite of some deviation due to the averaging characteristics in our linear combination process. A channel-dependent offset and scalar factor could enhance reflectance estimation and further improve AOT retrieval by the current Bremen AErosol Retrieval (BAER approach.

  2. A Workforce Design Model: Providing Energy to Organizations in Transition

    Science.gov (United States)

    Halm, Barry J.

    2011-01-01

    The purpose of this qualitative study was to examine the change in performance realized by a professional services organization, which resulted in the Life Giving Workforce Design (LGWD) model through a grounded theory research design. This study produced a workforce design model characterized as an organizational blueprint that provides virtuous…

  3. Simple model of self-organized biological evolution

    Science.gov (United States)

    de Boer, Jan; Derrida, Bernard; Flyvbjerg, Henrik; Jackson, Andrew D.; Wettig, Tilo

    1994-08-01

    We give an exact solution of a recently proposed self-organized critical model of biological evolution. We show that the model has a power law distribution of durations of coevolutionary ``avalanches'' with a mean field exponent 3/2. We also calculate analytically the finite size effects which cut off this power law at times of the order of the system size.

  4. Modeling organic compounds in the estuarine and coastal environment

    NARCIS (Netherlands)

    R.W.P.M. Laane; D. van de Meent; P. de Voogt; J. Parsons; J. Hendriks; J. van Gils

    2011-01-01

    This chapter describes the historical development and present applications of water-quality models for organic chemical compounds (e.g., polychlorinated biphenyls (PCBs) and polycyclic aromatic hydrocarbons (PAHs)). Various types of water-quality models are described, varying in the amount of compar

  5. Fruit tree model for uptake of organic compounds from soil

    DEFF Research Database (Denmark)

    Trapp, Stefan; Rasmussen, D.; Samsoe-Petersen, L.

    2003-01-01

    soils, regressions or models are in use, which were not intended to be used for tree fruits. A simple model for uptake of neutral organic contaminants into fruits is developed. It considers xylem and phloem transport to fruits through the stem. The mass balance is solved for the steady...

  6. A model of the ground surface temperature for micrometeorological analysis

    Science.gov (United States)

    Leaf, Julian S.; Erell, Evyatar

    2017-07-01

    Micrometeorological models at various scales require ground surface temperature, which may not always be measured in sufficient spatial or temporal detail. There is thus a need for a model that can calculate the surface temperature using only widely available weather data, thermal properties of the ground, and surface properties. The vegetated/permeable surface energy balance (VP-SEB) model introduced here requires no a priori knowledge of soil temperature or moisture at any depth. It combines a two-layer characterization of the soil column following the heat conservation law with a sinusoidal function to estimate deep soil temperature, and a simplified procedure for calculating moisture content. A physically based solution is used for each of the energy balance components allowing VP-SEB to be highly portable. VP-SEB was tested using field data measuring bare loess desert soil in dry weather and following rain events. Modeled hourly surface temperature correlated well with the measured data (r 2 = 0.95 for a whole year), with a root-mean-square error of 2.77 K. The model was used to generate input for a pedestrian thermal comfort study using the Index of Thermal Stress (ITS). The simulation shows that the thermal stress on a pedestrian standing in the sun on a fully paved surface, which may be over 500 W on a warm summer day, may be as much as 100 W lower on a grass surface exposed to the same meteorological conditions.

  7. Surface plasmon engineering in graphene functionalized with organic molecules: a multiscale theoretical investigation.

    Science.gov (United States)

    Cheng, Jierong; Wang, Wei Li; Mosallaei, Hossein; Kaxiras, Efthimios

    2014-01-08

    Graphene was recently shown to support deep subwavelength surface plasmons at terahertz frequencies characterized by low energy loss and strong field localization, both highly desirable. The properties of graphene can be locally tuned by applying an external gate voltage or by the adsorption of organic molecules that lead to doping through charge transfer. Local tuning of the electronic features of graphene opens the possibility to realize any desired gradient index profile and thus brings large flexibility to control and manipulate the propagation of surface plasmons. Here, we explore this possibility created by functionalizing graphene with organic molecules. We employ a multiscale theoretical approach that combines first-principles electronic structure calculations and finite-difference time-domain simulations coupled by surface conductivity. We show that by patterning two types of organic molecules on graphene, a plasmonic metasurface can be realized with any gradient effective refractive index profile to manipulate surface plasmon beams as desired. The special properties of such devices based on functionalized graphene are compared to the similar metamaterials based on metallic films on top of a gradient index dielectric substrate. Using this idea, we design and analyze an ultrathin broadband THz plasmonic lens as proof-of-concept, while more sophisticated index profiles can also be realized and various plasmonic applications are readily accessible.

  8. Towards an Intelligent Project Based Organization Business Model

    Directory of Open Access Journals (Sweden)

    Alami Marrouni Oussama

    2013-01-01

    Full Text Available Global economy is undergoing a recession phase that had made competition tougher and imposed new business framework. Businesses have to shift from the classical management approaches to an Intelligent Project Based Organization (IPBO model that provides flexibility and agility. IPBO model is intended to reinforce the proven advantages of Project Based Organization (PBO by the use of suitable Enterprise Intelligence (EI Systems. The goal of this paper is to propose an IPBO model that combines benefits of PBO and EI and helps overcoming their pitfalls

  9. From Soil to Surface Water: a Meta-Analysis of Catchment-Scale Organic Matter Production and Transport

    Science.gov (United States)

    Gabor, R. S.; Brooks, P. D.; Perdrial, J. N.

    2015-12-01

    Organic matter plays a fundamental role in the ecology and biogeochemistry of many ecosystems, from soils to headwater streams to oceans. In most catchments, the terrestrial environment is the dominant source of organic matter for the aquatic system, and thus DOM represents a fundamental linkage between soil and surface water. With trends of increasing DOC concentrations observed in many areas of the world, there is growing interest in identifying which factors drive DOM concentration and chemistry. Studies of systems ranging from tropical rainforests to boreal landscapes have identified many catchment characteristics that co-vary with DOM concentration and chemistry. These include climate elements such as solar radiation and precipitation patterns, chemical measurements such as sulfate or chloride concentration, and land use impacts such as percent agriculture. The question of which catchment characteristics actually control DOM can be broken down into two parts: which factors control the production of mobile DOM and what drives DOM transport from the terrestrial to the aquatic system. Here we review studies covering a range of ecosystems, scales, and measurement techniques, to categorize the major state factors that drive catchment controls of aquatic organic matter. Specifically, we identify three major transport vectors that vary both in their timing of DOM transport to surface water and the propensity for DOM originating from terrestrial source areas to be modified during transport. We use this three vector conceptual model of transport to group catchments and identify reproducible signatures of DOM export with varying levels of disturbance. By developing a generalized conceptual model of catchment-scale controls on aquatic organic matter, we can predict how dissolved organic matter will respond to environmental change. This knowledge can then help guide best management practices.

  10. Self-assembly of metal-organic coordination structures on surfaces

    Science.gov (United States)

    Dong, Lei; Gao, Zi'Ang; Lin, Nian

    2016-08-01

    Metal-organic coordination structures are materials comprising reticular metal centers and organic linkers in which the two constituents bind with each other via metal-ligand coordination interaction. The underlying chemistry is more than a century old but has attracted tremendous attention in the last two decades owing to the rapidly development of metal-organic (or porous coordination) frameworks. These metal-coordination materials exhibit extraordinarily versatile topologies and many potential applications. Since 2002, this traditionally three-dimensional chemistry has been extended to two-dimensional space, that is, to synthesize metal-organic coordination structures directly on solid surfaces. This endeavor has made possible a wide range of so-called surface-confined metal-organic networks (SMONs) whose topology, composition, property and function can be tailored by applying the principle of rational design. The coordination chemistry manifests unique characteristics at the surfaces, and in turn the surfaces provide additional control for design structures and properties that are inaccessible in three-dimensional space. In this review, our goal is to comprehensively cover the progress made in the last 15 years in this rapidly developing field. The review summarizes (1) the experimental and theoretical techniques used in this field including scanning tunneling microscopy and spectroscopy, low-energy electron diffraction, X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, density functional theory, and Monte Carlo and kinetic Monte Carlo simulation; (2) molecular ligands, metal atoms, substrates, and coordination motifs utilized for synthesizing SMON; (3) representative SMON structures with different topologies ranging from finite-size discrete clusters to one-dimensional chains, two-dimensional periodical frameworks and random networks; and (4) the properties and potential applications of SMONs. We conclude the review with some perspectives.

  11. Xanthusbase: adapting wikipedia principles to a model organism database.

    Science.gov (United States)

    Arshinoff, Bradley I; Suen, Garret; Just, Eric M; Merchant, Sohel M; Kibbe, Warren A; Chisholm, Rex L; Welch, Roy D

    2007-01-01

    xanthusBase (http://www.xanthusbase.org) is the official model organism database (MOD) for the social bacterium Myxococcus xanthus. In many respects, M.xanthus represents the pioneer model organism (MO) for studying the genetic, biochemical, and mechanistic basis of prokaryotic multicellularity, a topic that has garnered considerable attention due to the significance of biofilms in both basic and applied microbiology research. To facilitate its utility, the design of xanthusBase incorporates open-source software, leveraging the cumulative experience made available through the Generic Model Organism Database (GMOD) project, MediaWiki (http://www.mediawiki.org), and dictyBase (http://www.dictybase.org), to create a MOD that is both highly useful and easily navigable. In addition, we have incorporated a unique Wikipedia-style curation model which exploits the internet's inherent interactivity, thus enabling M.xanthus and other myxobacterial researchers to contribute directly toward the ongoing genome annotation.

  12. 3D modeling of organic haze in Pluto's atmosphere

    Science.gov (United States)

    Bertrand, Tanguy; Forget, François

    2017-05-01

    The New Horizons spacecraft, which flew by Pluto on July 14, 2015, revealed the presence of haze in Pluto's atmosphere that were formed by CH4/N2 photochemistry at high altitudes in Pluto's atmosphere, as on Titan and Triton. In order to help the analysis of the observations and further investigate the formation of organic haze and its evolution at global scales, we have implemented a simple parameterization of the formation of organic haze in our Pluto General Circulation Model. The production of haze in our model is based on the different steps of aerosol formation as understood on Titan and Triton: photolysis of CH4 in the upper atmosphere by Lyman-α UV radiation, production of various gaseous species, and conversion into solid particles through accumulation and aggregation processes. The simulations use properties of aerosols similar to those observed in the detached haze layer on Titan. We compared two reference simulations ran with a particle radius of 50 nm: with, and without South Pole N2 condensation. We discuss the impact of the particle radius and the lifetime of the precursors on the haze distribution. We simulate CH4 photolysis and the haze formation up to 600 km above the surface. Results show that CH4 photolysis in Pluto's atmosphere in 2015 occurred mostly in the sunlit summer hemisphere with a peak at an altitude of 250 km, though the interplanetary source of Lyman-α flux can induce some photolysis even in the Winter hemisphere. We obtained an extensive haze up to altitudes comparable with the observations, and with non-negligible densities up to 500 km altitude. In both reference simulations, the haze density is not strongly impacted by the meridional circulation. With No South Pole N2 condensation, the maximum nadir opacity and haze extent is obtained at the North Pole. With South Pole N2 condensation, the descending parcel of air above the South Pole leads to a latitudinally more homogeneous haze density with a slight density peak at the South

  13. Engineering interfacial properties of organic semiconductors through soft-contact lamination and surface functionalization

    Science.gov (United States)

    Shu, Andrew Leo

    Organic electronics is a topic of interest due to its potential for low temperature and solution processing for large area and flexible applications. Examples of organic electronic devices are already available on the market; however these are, in general, still rather expensive. In order to fully realize inexpensive and efficient organic electronics, the properties of organic films need to be understood and strategies developed to take advantage of these properties to improve device performance. This work focuses on two strategies that can be used to control charge transport at interfaces with active organic semiconducting thin films. These strategies are studied and verified with a range of photoemission spectroscopy, surface probe microscopy, and electrical measurements. Vacuum evaporated molecular organic devices have long used layer stacking of different materials as a method of dividing roles in a device and modifying energy level alignment to improve device performance and efficiency. Applying this type of architecture for solution-processed devices, on the other hand, is nontrivial, as an issue of removal of or mixing with underlying layers arises. We present and examine here soft-contact lamination as a viable technique for depositing solution-processed multilayer structures. The energetics at homojunctions of a couple of air-stable polymers is investigated. Charge transport is then compared between a two-layer film and a single-layer film of equivalent thicknesses. The interface formed by soft-contact lamination is found to be transparent with respect to electronic charge carriers. We also propose a technique for modifying electronic level alignment at active organic-organic heterojunctions using dipolar self-assembled monolayers (SAM). An ultra-thin metal oxide is first deposited via a gentle low temperature chemical vapor deposition as an adhesion layer for the SAM. The deposition is shown to be successful for a variety of organic films. A series of

  14. Land surface evapotranspiration modelling at the regional scale

    Science.gov (United States)

    Raffelli, Giulia; Ferraris, Stefano; Canone, Davide; Previati, Maurizio; Gisolo, Davide; Provenzale, Antonello

    2017-04-01

    Climate change has relevant implications for the environment, water resources and human life in general. The observed increment of mean air temperature, in addition to a more frequent occurrence of extreme events such as droughts, may have a severe effect on the hydrological cycle. Besides climate change, land use changes are assumed to be another rele