WorldWideScience

Sample records for model organic surfaces

  1. Spatial arrangement of organic compounds on a model mineral surface: implications for soil organic matter stabilization.

    Science.gov (United States)

    Petridis, Loukas; Ambaye, Haile; Jagadamma, Sindhu; Kilbey, S Michael; Lokitz, Bradley S; Lauter, Valeria; Mayes, Melanie A

    2014-01-01

    The complexity of the mineral-organic carbon interface may influence the extent of stabilization of organic carbon compounds in soils, which is important for global climate futures. The nanoscale structure of a model interface was examined here by depositing films of organic carbon compounds of contrasting chemical character, hydrophilic glucose and amphiphilic stearic acid, onto a soil mineral analogue (Al2O3). Neutron reflectometry, a technique which provides depth-sensitive insight into the organization of the thin films, indicates that glucose molecules reside in a layer between Al2O3 and stearic acid, a result that was verified by water contact angle measurements. Molecular dynamics simulations reveal the thermodynamic driving force behind glucose partitioning on the mineral interface: The entropic penalty of confining the less mobile glucose on the mineral surface is lower than for stearic acid. The fundamental information obtained here helps rationalize how complex arrangements of organic carbon on soil mineral surfaces may arise.

  2. 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

  3. Surface models of the male urogenital organs built from the Visible Korean using popular software

    Science.gov (United States)

    Shin, Dong Sun; Park, Jin Seo; Shin, Byeong-Seok

    2011-01-01

    Unlike volume models, surface models, which are empty three-dimensional images, have a small file size, so they can be displayed, rotated, and modified in real time. Thus, surface models of male urogenital organs can be effectively applied to an interactive computer simulation and contribute to the clinical practice of urologists. To create high-quality surface models, the urogenital organs and other neighboring structures were outlined in 464 sectioned images of the Visible Korean male using Adobe Photoshop; the outlines were interpolated on Discreet Combustion; then an almost automatic volume reconstruction followed by surface reconstruction was performed on 3D-DOCTOR. The surface models were refined and assembled in their proper positions on Maya, and a surface model was coated with actual surface texture acquired from the volume model of the structure on specially programmed software. In total, 95 surface models were prepared, particularly complete models of the urinary and genital tracts. These surface models will be distributed to encourage other investigators to develop various kinds of medical training simulations. Increasingly automated surface reconstruction technology using commercial software will enable other researchers to produce their own surface models more effectively. PMID:21829759

  4. 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.

  5. Novel threadlike structures may be present on the large animal organ surface: evidence in Swine model.

    Science.gov (United States)

    Bae, Kyoung-Hee; Park, Sang Hyun; Lee, Byung-Cheon; Nam, Min-Ho; Yoon, Ji Woong; Kwon, Hee-Min; Yoon, Seung Zhoo

    2013-01-01

    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.

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

    Directory of Open Access Journals (Sweden)

    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.

  7. Dissolved organic matter adsorption to model surfaces: adlayer formation, properties, and dynamics at the nanoscale.

    Science.gov (United States)

    Armanious, Antonius; Aeppli, Meret; Sander, Michael

    2014-08-19

    Adlayers of dissolved organic matter (DOM) form on many surfaces in natural and engineered systems and affect a number of important processes in these systems. Yet, the nanoscalar properties and dynamics of DOM adlayers remain poorly investigated. This work provides a systematic analysis of the properties and dynamics of adlayers formed from a diverse set of eight humic and fulvic acids, used as DOM models, on surfaces of self-assembled monolayers (SAMs) of different alkylthiols covalently bound to gold supports. DOM adsorption to positively charged amine-terminated SAMs resulted in the formation of water-rich adlayers with nanometer thicknesses that were relatively rigid, irreversibly adsorbed, and collapsed upon air drying, as demonstrated by combined quartz crystal microbalance and ellipsometry measurements. DOM adlayer thicknesses varied only slightly with solution pH from 5 to 8 but increased markedly with increasing ionic strength. Contact angle measurements revealed that the DOM adlayers were relatively polar, likely due to the high water contents of the adlayers. Comparing DOM adsorption to SAM-coated sensors that systematically differed in surface charge and polarity characteristics showed that electrostatics dominated DOM-surface interactions. Laccase adsorption to DOM adlayers on amine-terminated SAMs served to demonstrate the applicability of the presented experimental approach to study the interactions of (bio)macromolecules and (nano)particles with DOM.

  8. Normal Tissue Complication Probability (NTCP) Modelling of Severe Acute Mucositis using a Novel Oral Mucosal Surface Organ at Risk.

    Science.gov (United States)

    Dean, J A; Welsh, L C; Wong, K H; Aleksic, A; Dunne, E; Islam, M R; Patel, A; Patel, P; Petkar, I; Phillips, I; Sham, J; Schick, U; Newbold, K L; Bhide, S A; Harrington, K J; Nutting, C M; Gulliford, S L

    2017-04-01

    A normal tissue complication probability (NTCP) model of severe acute mucositis would be highly useful to guide clinical decision making and inform radiotherapy planning. We aimed to improve upon our previous model by using a novel oral mucosal surface organ at risk (OAR) in place of an oral cavity OAR. Predictive models of severe acute mucositis were generated using radiotherapy dose to the oral cavity OAR or mucosal surface OAR and clinical data. Penalised logistic regression and random forest classification (RFC) models were generated for both OARs and compared. Internal validation was carried out with 100-iteration stratified shuffle split cross-validation, using multiple metrics to assess different aspects of model performance. Associations between treatment covariates and severe mucositis were explored using RFC feature importance. Penalised logistic regression and RFC models using the oral cavity OAR performed at least as well as the models using mucosal surface OAR. Associations between dose metrics and severe mucositis were similar between the mucosal surface and oral cavity models. The volumes of oral cavity or mucosal surface receiving intermediate and high doses were most strongly associated with severe mucositis. The simpler oral cavity OAR should be preferred over the mucosal surface OAR for NTCP modelling of severe mucositis. We recommend minimising the volume of mucosa receiving intermediate and high doses, where possible. Copyright © 2016 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

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

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    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.

  10. 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. Copyright © 2014 Elsevier Ltd. All rights reserved.

  11. 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, CO 2 , H 2 O, SO 2 , NO 2 , and H 2 S). 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.

  12. Modelling Organic Iodide release from Painted Containment Surfaces under Severe Accident Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Herranz, L. E.; Rodriguez, M.

    2010-07-01

    The potential radiological impact of iodine in case of a postulated severe accident makes iodine volatility become one of the most important concerns in these scenarios. Both inorganic (I{sub 2}) and organic (OrgI) volatile iodine species can be formed within the containment. Some of the PHEBUS-FP experiments indicated that in the long run in containment gaseous iodine concentration might be dominated by OrgI (Girault et al., 2006). Relevance of OrgI lies in the extraordinary volatility of some of these compounds (greater even than that of I{sub 2}) and the fact that containment safeguards systems, such as sprays, have been shown not to be effective as effective removing OrgI as they are with I{sub 2}. Therefore, in case of a postulated severe accident if a steady OrgI concentration was achieved at any time within containment, it would behave like an iodine reservoir from which iodine might leak to the environment. There are a few potential sources of these compounds (Clement et al., 2007): in-bulk sump and in-atmosphere reactions, and iodine interactions with painted surfaces contacting either the containment sump or the gas atmosphere. In the recent years two international experimental projects have investigated the origin of OrgI: the International Source Term Project (ISTP) through the EPICUR experimental campaign (Guilbert et al., 2008) and the Behavior of Iodine Project, framed under the OECD auspices (NEA, 2010). In particular, the OECD-BIP project has been exploring the potential OrgI source of painted surfaces contacting the containment atmosphere and more than 20 bench scale experiments have been conducted. A second phase of the project is foreseen to be launched in the near future (OECD-BIP2).

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

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    S. Lowe

    2016-09-01

    Full Text Available 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

  14. Growth of organic films on indoor surfaces

    DEFF Research Database (Denmark)

    Weschler, Charles J.; Nazaroff, W. W.

    2017-01-01

    We present a model for the growth of organic films on impermeable indoor surfaces. The model couples transport through a gas-side boundary layer adjacent to the surface with equilibrium partitioning of semivolatile organic compounds (SVOCs) between the gas phase and the surface film. Model....... Once an SVOC is equilibrated with the film, its mass per unit film volume remains constant, while its mass per unit area increases in proportion to overall film thickness. The predictions of the conceptual model and its mathematical embodiment are generally consistent with results reported in the peer...

  15. Sensitivity of a model projection of near-surface permafrost degradation to soil column depth and representation of soil organic matter.

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    David M. Lawrence; Andrew G. Slater; Vladimir E. Romanovsky; Dmitry J. Nicolsky

    2008-01-01

    The sensitivity of a global land-surface model projection of near-surface permafrost degradation is assessed with respect to explicit accounting of the thermal and hydrologic properties of soil organic matter and to a deepening of the soil column from 3.5 to 50 or more m. Together these modifications result in substantial improvements in the simulation of near-surface...

  16. Instruments Sniff Organic Surface Contaminants

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    Adler-Golden, Steven; Matthew, Michael W.

    1995-01-01

    Portable instruments detecting both nonvolatile and volatile organic surface contaminants in real time developed. Instruments easy to use: operate under ordinary ambient atmospheric conditions, without need to use messy liquid solvents or install and remove witness plates, and without need to cut specimens from surfaces to be inspected. Principle of detection involves sweeping pure, activated gas across surface spot inspected, then monitoring light emitted at wavelengths characteristic of excited molecules formed by chemical reactions between activated gas and contaminants. Gas activated by dc discharge, radio-frequency induction, microwave radiation, laser beam, hot filaments, or any other suitable means that excites some of gas molecules.

  17. Coupled Land Surface-Subsurface Hydrogeophysical Inverse Modeling to Estimate Soil Organic Carbon Content in an Arctic Tundra

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    Tran, A. P.; Dafflon, B.; Hubbard, S.

    2017-12-01

    Soil organic carbon (SOC) is crucial for predicting carbon climate feedbacks in the vulnerable organic-rich Arctic region. However, it is challenging to achieve this property due to the general limitations of conventional core sampling and analysis methods. In this study, we develop an inversion scheme that uses single or multiple datasets, including soil liquid water content, temperature and ERT data, to estimate the vertical profile of SOC content. Our approach relies on the fact that SOC 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. The scheme includes several advantages. First, this is the first time SOC content is estimated by using a coupled hydrogeophysical inversion. Second, by using the Community Land Model, we can account for the land surface dynamics (evapotranspiration, snow accumulation and melting) and ice/liquid phase transition. Third, we combine a deterministic and an adaptive Markov chain Monte Carlo optimization algorithm to better estimate the posterior distributions of desired model parameters. Finally, the simulated subsurface variables are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using synthetic experiments. The results show that compared to inversion of single dataset, joint inversion of these datasets significantly reduces parameter uncertainty. The joint inversion approach is able to estimate SOC content within the shallow active layer with high reliability. Next, we apply the scheme to estimate OC content along an intensive ERT transect in Barrow, Alaska using multiple datasets acquired in the 2013-2015 period. The preliminary results show a good agreement between modeled and measured soil temperature, thaw layer thickness and electrical resistivity. The accuracy of estimated SOC content

  18. 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

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

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    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

  20. The mARM spatially distributed soil evolution model: A computationally efficient modeling framework and analysis of hillslope soil surface organization

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    Cohen, Sagy; Willgoose, Garry; Hancock, Greg

    2009-09-01

    Hillslope surface armouring and weathering processes have received little attention in geomorphologic and hydrologic models due to their complexity and the uncertainty associated with them. Their importance, however, in a wide range of spatial processes is well recognized. A physically based armouring and weathering computer model (ARMOUR) has previously been used to successfully simulate the effect of these processes on erosion and soil grading at a hillslope scale. This model is, however, computationally complex and cannot realistically be applied over large areas or over long periods of time. A simplified process conceptualization approach is presented (named mARM) which uses a novel approach of modeling physical processes using transition matrices, which is orders of magnitude faster. We describe in detail the modeling framework. We calibrate and evaluate the model against ARMOUR simulations and show it matches ARMOUR for a range of conditions. The computational efficiency of mARM allowed us to easily examine time- and space-varying relationships between erosion and physical weathering rates at the hillslope scale. For erosion-dominated slopes the surface coarsens over time, while for weathering domination the surface fines over time. When erosion and weathering are comparable in scale a slope can be weathering-dominated upslope (where runoff and therefore erosion is low) and armouring-dominated downslope. In all cases, for a constant gradient slope the surface armour coarsens downslope as a result of a balance between erosion and weathering. Thus even for weathering-dominated slopes the surface grading catena is dependent on armouring through the balance between weathering and armouring. We also observed that for many slopes the surface initially armours but, after some period of time (space- and rate-dependent), weathering begins to dominate and the surface subsequently fines. Depending on the relative magnitude of armouring and weathering the final

  1. Representation of dissolved organic carbon in the JULES land surface model (vn4.4_JULES-DOCM

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    M. Nakhavali

    2018-02-01

    Full Text Available Current global models of the carbon (C cycle consider only vertical gas exchanges between terrestrial or oceanic reservoirs and the atmosphere, thus not considering the lateral transport of carbon from the continents to the oceans. Therefore, those models implicitly consider all of the C which is not respired to the atmosphere to be stored on land and hence overestimate the land C sink capability. A model that represents the whole continuum from atmosphere to land and into the ocean would provide a better understanding of the Earth's C cycle and hence more reliable historical or future projections. A first and critical step in that direction is to include processes representing the production and export of dissolved organic carbon in soils. Here we present an original representation of dissolved organic C (DOC processes in the Joint UK Land Environment Simulator (JULES-DOCM that integrates a representation of DOC production in terrestrial ecosystems based on the incomplete decomposition of organic matter, DOC decomposition within the soil column, and DOC export to the river network via leaching. The model performance is evaluated in five specific sites for which observations of soil DOC concentration are available. Results show that the model is able to reproduce the DOC concentration and controlling processes, including leaching to the riverine system, which is fundamental for integrating terrestrial and aquatic ecosystems. Future work should include the fate of exported DOC in the river system as well as DIC and POC export from soil.

  2. Representation of dissolved organic carbon in the JULES land surface model (vn4.4_JULES-DOCM)

    Science.gov (United States)

    Nakhavali, Mahdi; Friedlingstein, Pierre; Lauerwald, Ronny; Tang, Jing; Chadburn, Sarah; Camino-Serrano, Marta; Guenet, Bertrand; Harper, Anna; Walmsley, David; Peichl, Matthias; Gielen, Bert

    2018-02-01

    Current global models of the carbon (C) cycle consider only vertical gas exchanges between terrestrial or oceanic reservoirs and the atmosphere, thus not considering the lateral transport of carbon from the continents to the oceans. Therefore, those models implicitly consider all of the C which is not respired to the atmosphere to be stored on land and hence overestimate the land C sink capability. A model that represents the whole continuum from atmosphere to land and into the ocean would provide a better understanding of the Earth's C cycle and hence more reliable historical or future projections. A first and critical step in that direction is to include processes representing the production and export of dissolved organic carbon in soils. Here we present an original representation of dissolved organic C (DOC) processes in the Joint UK Land Environment Simulator (JULES-DOCM) that integrates a representation of DOC production in terrestrial ecosystems based on the incomplete decomposition of organic matter, DOC decomposition within the soil column, and DOC export to the river network via leaching. The model performance is evaluated in five specific sites for which observations of soil DOC concentration are available. Results show that the model is able to reproduce the DOC concentration and controlling processes, including leaching to the riverine system, which is fundamental for integrating terrestrial and aquatic ecosystems. Future work should include the fate of exported DOC in the river system as well as DIC and POC export from soil.

  3. 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

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    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. - The fate of hydrophobic organic contaminants in a boreal forest catchment is connected to the flux of dissolved organic carbon and seasonal deposition.

  5. Surface Organization Influences Bistable Vision

    Science.gov (United States)

    Graf, Erich W.; Adams, Wendy J.

    2008-01-01

    A priority for the visual system is to construct 3-dimensional surfaces from visual primitives. Information is combined across individual cues to form a robust representation of the external world. Here, it is shown that surface completion relying on multiple visual cues influences relative dominance during binocular rivalry. The shape of a…

  6. 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.

  7. 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.

  8. 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

  9. Hydrological land surface modelling

    DEFF Research Database (Denmark)

    Ridler, Marc-Etienne Francois

    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......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...... 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...

  10. 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...

  11. 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.

  12. 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.

  13. Ion surface treatments on organic materials

    Science.gov (United States)

    Iwaki, Masaya

    2001-04-01

    A study has been made of surface modification of various organic materials by ion bombardment or implantation to make the surface properties of high and multiple functions in RIKEN. Substrates used were polyimide (PI), polyacetylene, polytetrafluoroethylene (PTFE), polystyrene (PS), silicone rubber, various kinds of proteins and so on. Bombarded or implanted ions were inert gas elements, chemically active gaseous elements and metallic elements. Surface properties such as electrical conductivity, wettability and cell adhesion of implanted layers have been investigated. Surface characterization of implanted materials has been carried out by means of transmission electron microscopy, laser Raman spectroscopy, X-ray photoelectron spectroscopy and Rutherford backscattering spectroscopy. In this paper, studies in RIKEN are reviewed of electrical conductivity, optical absorbance, wettability and cell adhesion depending on current densities and doping elements. Applications of ion bombardment to biomedical materials are introduced using cell adhesion control. It is concluded that ion bombardment or implantation is useful to change and control surface properties of various organic materials.

  14. Response surface modeling for optimization heterocatalytic Fenton oxidation of persistence organic pollution in high total dissolved solid containing wastewater.

    Science.gov (United States)

    Sekaran, G; Karthikeyan, S; Boopathy, R; Maharaja, P; Gupta, V K; Anandan, C

    2014-01-01

    The rice-husk-based mesoporous activated carbon (MAC) used in this study was precarbonized and activated using phosphoric acid. N2 adsorption/desorption isotherm, X-ray powder diffraction, electron spin resonance, X-ray photoelectron spectroscopy and scanning electron microscopy, transmission electron microscopy, (29)Si-NMR spectroscopy, and diffuse reflectance spectroscopy were used to characterize the MAC. The tannery wastewater carrying high total dissolved solids (TDS) discharged from leather industry lacks biodegradability despite the presence of dissolved protein. This paper demonstrates the application of free electron-rich MAC as heterogeneous catalyst along with Fenton reagent for the oxidation of persistence organic compounds in high TDS wastewater. The heterogeneous Fenton oxidation of the pretreated wastewater at optimum pH (3.5), H2O2 (4 mmol/L), FeSO4[Symbol: see text]7H2O (0.2 mmol/L), and time (4 h) removed chemical oxygen demand, biochemical oxygen demand, total organic carbon and dissolved protein by 86, 91, 83, and 90%, respectively.

  15. 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.

  16. Pole-to-pole sea surface temperatures from the Paleocene-Eocene thermal maximum using organic and inorganic paleothermometers: the ultimate test case for climate models

    Science.gov (United States)

    Sluijs, A.; Schouten, S.; Zachos, J. C.; Bijl, P. K.; Reichart, G.; Sinninghe Damsté, J. S.; Huber, M.; Pearson, P. N.; Brinkhuis, H.

    2007-12-01

    The Paleocene-Eocene Thermal Maximum was a short-lived (about 170 kyr) episode of globally elevated temperatures, superimposed on already warm late Paleocene - early Eocene greenhouse climates. Recent application of the relatively new organic paleothermometer TEX86 as well as oxygen isotope analyses on well-preserved foraminifera on marginal marine PETM sections has allowed direct comparison of absolute sea surface temperature (SST) reconstructions by independent proxies. These records show relatively good correspondence, suggesting they are both suitable to reconstruct late Paleocene and early Eocene absolute SSTs. Both low- and high-latitude temperatures were (much) warmer than at present, consistent with biogeographical patterns, but the difference between high- and low latitude temperatures was extremely low. Current generation fully coupled climate models fed with early Paleogene boundary conditions indeed predict warming on a global scale with higher CO2 concentrations. However, meridional temperature gradients remain structurally overestimated in the models, implying that important feedbacks during greenhouse climates are not (correctly) implemented in the climate models. Moreover, temperatures during the PETM, rose by 5 to 8 ° C on a global scale (in the absence of ice-albedo feedbacks), thus not showing significant polar amplification. This suggests that the mechanism that caused the reduced meridional temperature gradient was not amplified during the PETM.

  17. 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

  18. Modeling conoid surfaces

    OpenAIRE

    Velimirović Ljubica S.; Stanković Mića S.; Radivojević Grozdana

    2002-01-01

    In tins paper we consider conoid surfaces as frequently used surfaces in building techniques, mainly as daring roof structures. Different types of conoids are presented using the programme package Mathematica. We describe the generation of conoids and by means of parametric representation we get their graphics. The geometric approach offers a wide range of possibilities in the research of complicated spatial surface systems.

  19. Towards an assessment of riverine dissolved organic carbon in surface waters of the western Arctic Ocean based on remote sensing and biogeochemical modeling

    Science.gov (United States)

    Le Fouest, Vincent; Matsuoka, Atsushi; Manizza, Manfredi; Shernetsky, Mona; Tremblay, Bruno; Babin, Marcel

    2018-03-01

    Future climate warming of the Arctic could potentially enhance the load of terrigenous dissolved organic carbon (tDOC) of Arctic rivers due to increased carbon mobilization within watersheds. A greater flux of tDOC might impact the biogeochemical processes of the coastal Arctic Ocean (AO) and ultimately its capacity to absorb atmospheric CO2. In this study, we show that sea-surface tDOC concentrations simulated by a physical-biogeochemical coupled model in the Canadian Beaufort Sea for 2003-2011 compare favorably with estimates retrieved by satellite imagery. Our results suggest that, over spring-summer, tDOC of riverine origin contributes to 35 % of primary production and that an equivalent of ˜ 10 % of tDOC is exported westwards with the potential of fueling the biological production of the eastern Alaskan nearshore waters. The combination of model and satellite data provides promising results to extend this work to the entire AO so as to quantify, in conjunction with in situ data, the expected changes in tDOC fluxes and their potential impact on the AO biogeochemistry at basin scale.

  20. Criegee Chemistry on Aqueous Organic Surfaces.

    Science.gov (United States)

    Enami, Shinichi; Colussi, A J

    2017-04-06

    In the troposphere, the fate of gas-phase Criegee intermediates (CIs) is deemed to be determined by their reactions with water molecules. Here it is shown that CIs produced in situ on the surface of water/acetonitrile (W/AN) solutions react competitively with millimolar carboxylic acids. Present experiments probe, via online electrospray mass spectrometry, CIs' chemistry on the surface of α-humulene and β-caryophyllene in W/AN microjets exposed to O 3 (g) for competitiveness being an increasing function of n. Present findings demonstrate that CIs can react with species other than H 2 O on the surface of aqueous organic aerosols due to the low water concentrations prevalent in the outermost interfacial layers.

  1. 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.

  2. 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...

  3. Using memory-efficient algorithm for large-scale time-domain modeling of surface plasmon polaritons propagation in organic light emitting diodes

    Science.gov (United States)

    Zakirov, Andrey; Belousov, Sergei; Valuev, Ilya; Levchenko, Vadim; Perepelkina, Anastasia; Zempo, Yasunari

    2017-10-01

    We demonstrate an efficient approach to numerical modeling of optical properties of large-scale structures with typical dimensions much greater than the wavelength of light. For this purpose, we use the finite-difference time-domain (FDTD) method enhanced with a memory efficient Locally Recursive non-Locally Asynchronous (LRnLA) algorithm called DiamondTorre and implemented for General Purpose Graphical Processing Units (GPGPU) architecture. We apply our approach to simulation of optical properties of organic light emitting diodes (OLEDs), which is an essential step in the process of designing OLEDs with improved efficiency. Specifically, we consider a problem of excitation and propagation of surface plasmon polaritons (SPPs) in a typical OLED, which is a challenging task given that SPP decay length can be about two orders of magnitude greater than the wavelength of excitation. We show that with our approach it is possible to extend the simulated volume size sufficiently so that SPP decay dynamics is accounted for. We further consider an OLED with periodically corrugated metallic cathode and show how the SPP decay length can be greatly reduced due to scattering off the corrugation. Ultimately, we compare the performance of our algorithm to the conventional FDTD and demonstrate that our approach can efficiently be used for large-scale FDTD simulations with the use of only a single GPGPU-powered workstation, which is not practically feasible with the conventional FDTD.

  4. Alternative model of random surfaces

    International Nuclear Information System (INIS)

    Ambartzumian, R.V.; Sukiasian, G.S.; Savvidy, G.K.; Savvidy, K.G.

    1992-01-01

    We analyse models of triangulated random surfaces and demand that geometrically nearby configurations of these surfaces must have close actions. The inclusion of this principle drives us to suggest a new action, which is a modified Steiner functional. General arguments, based on the Minkowski inequality, shows that the maximal distribution to the partition function comes from surfaces close to the sphere. (orig.)

  5. Photoelectron diffraction of C6H8/Si(001) : A model case for photoemission study of organic molecules adsorbed on silicon surfaces

    Science.gov (United States)

    Gunnella, R.; Shimomura, M.; D'Amico, F.; Abukawa, T.; Kono, S.

    2006-06-01

    The core-level photoemission of 1,4-cyclohexadiene molecules on the quasi-single-domain 2×1-Si(001) surface below the saturation condition was studied. Taking advantage of core-level-shift photoelectron diffraction of the C 1s core level, the details of the surface structure were found. The model was essentially constituted by an unbuckled (planar) molecule chemisorbed on the surface, inclined at an angle of about 18° with respect to the surface normal, keeping one double bond unsaturated. An accurate analysis of the line shape parameters of the strongly asymmetric C 1s core level was mandatory for the structural study. Conversely, the success of the structural determination represented a confirmation of the correct deconvolution procedure. Such a feedback loop was decisive in reducing the indeterminacy affecting the analysis of core-level photoemission in the case of complex molecules adsorbed on surfaces.

  6. Modelling land surface - atmosphere interactions

    DEFF Research Database (Denmark)

    Rasmussen, Søren Højmark

    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...

  7. Surface self-organization in multilayer film coatings

    Science.gov (United States)

    Shuvalov, Gleb M.; Kostyrko, Sergey A.

    2017-12-01

    It is a recognized fact that during film deposition and subsequent thermal processing the film surface evolves into an undulating profile. Surface roughness affects many important aspects in the engineering application of thin film materials such as wetting, heat transfer, mechanical, electromagnetic and optical properties. To accurately control the morphological surface modifications at the micro- and nanoscale and improve manufacturing techniques, we design a mathematical model of the surface self-organization process in multilayer film materials. In this paper, we consider a solid film coating with an arbitrary number of layers under plane strain conditions. The film surface has a small initial perturbation described by a periodic function. It is assumed that the evolution of the surface relief is governed by surface and volume diffusion. Based on Gibbs thermodynamics and linear theory of elasticity, we present a procedure for constructing a governing equation that gives the amplitude change of the surface perturbation with time. A parametric study of the evolution equation leads to the definition of a critical undulation wavelength that stabilizes the surface. As a numerical result, the influence of geometrical and physical parameters on the morphological stability of an isotropic two-layered film coating is analyzed.

  8. Organic light emitting diode with surface modification layer

    Science.gov (United States)

    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).

  9. Organic analysis of lunar samples and the Martian surface.

    Science.gov (United States)

    Oro, J.; Flory, D.

    1973-01-01

    In addition to the organogenic elements (H, C, N, O, S, P) which are necessary for the synthesis of organic molecules, the lunar samples from Apollo 11, 12, 14, and 15 contain substantial amounts of CO, N2, and CO2 which are released at relatively high temperatures and smaller amounts of more complex organic compounds (e.g., benzene). The lunar surface provides one of the less favorable solar system models for the synthesis of organic compounds; yet small amounts of these compounds have been detected in the returned samples. It is reasonable to assume that the different physical and developmental features of the planet Mars (increased gravitational field, presence of an atmosphere with CO2, CO, and H2O, recent volcanic and tectonic activity, etc.) would favor an increased organic content of the surface of this planet relative to the moon. Therefore the organic molecules present in the Martian soil should be measurable by miniaturized mass spectrometers after fractional distillation or gas chromatographic separation of the volatiles released by moderate heating.

  10. Self-Organization during Friction in Complex Surface Engineered Tribosystems

    Directory of Open Access Journals (Sweden)

    Ben D. Beake

    2010-02-01

    Full Text Available Self-organization during friction in complex surface engineered tribosystems is investigated. The probability of self-organization in these complex tribosystems is studied on the basis of the theoretical concepts of irreversible thermodynamics. It is shown that a higher number of interrelated processes within the system result in an increased probability of self-organization. The results of this thermodynamic model are confirmed by the investigation of the wear performance of a novel Ti0.2Al0.55Cr0.2Si0.03Y0.02N/Ti0.25Al0.65Cr0.1N (PVD coating with complex nano-multilayered structure under extreme tribological conditions of dry high-speed end milling of hardened H13 tool steel.

  11. Surface EXAFS - A mathematical model

    International Nuclear Information System (INIS)

    Bateman, J.E.

    2002-01-01

    Extended X-ray absorption fine structure (EXAFS) studies are a powerful technique for studying the chemical environment of specific atoms in a molecular or solid matrix. The study of the surface layers of 'thick' materials introduces special problems due to the different escape depths of the various primary and secondary emission products which follow X-ray absorption. The processes are governed by the properties of the emitted fluorescent photons or electrons and of the material. Their interactions can easily destroy the linear relation between the detected signal and the absorption cross-section. Also affected are the probe depth within the surface and the background superimposed on the detected emission signal. A general mathematical model of the escape processes is developed which permits the optimisation of the detection modality (X-rays or electrons) and the experimental variables to suit the composition of any given surface under study

  12. Organic surfaces exposed by self-assembled organothiol monolayers: Preparation, characterization, and application

    Science.gov (United States)

    Kind, Martin; Wöll, Christof

    2009-07-01

    Organic surfaces play a major role in materials science. Most surfaces that we touch in our daily lives are made from organic materials, e.g., vegetables, fruit, skin, wood, and textiles made from natural fibers. In the context of biology, organic surfaces play a prominent role too, proteins docking onto cell surfaces are a good example. To better understand the characteristics of organic surfaces, including physico-chemical properties like wettability or chemical reactivities and physical properties like friction and lubrication, a structurally well-defined model system that can be investigated with numerous analytical techniques is desirable. In the last two decades, one particular system, self-assembled monolayers or SAMs, have demonstrated their suitability for this purpose. In particular, organothiols consisting of an organic molecule with an attached SH-group are well suited to fabricating structurally well-defined adlayers of monolayer thickness on gold substrates using a simple preparation procedure. These ultrathin monolayers expose an organic surface with properties that can be tailored by varying the type of organothiol employed. After a short introduction into the preparation of SAMs, this article provides an overview of the possibilities and limitations of organic surfaces exposed by Au-thiolate SAMs. Applications are as diverse as the metallization of organic surfaces, a fundamental problem in materials science, and the fabrication of surfaces that resist the adsorption of proteins. In addition to a number of different case studies, we will also discuss the most powerful analytical techniques needed to characterize these important model systems.

  13. Surface self-organization: From wear to self-healing in biological and technical surfaces

    International Nuclear Information System (INIS)

    Nosonovsky, Michael; Bhushan, Bharat

    2010-01-01

    Wear occurs at most solid surfaces that come in contact with other solid surfaces. While biological surfaces and tissues usually have the ability for self-healing, engineered self-healing materials only started to emerge recently. These materials are currently created using the trial-and-error approach and phenomenological models, so there is a need of a general first-principles theory of self-healing. We discuss the conditions under which the self-healing occurs and provide a general theoretical framework and criteria for self-healing using the concept of multiscale organization of entropy and non-equilibrium thermodynamics. The example of epicuticular wax regeneration of plant leaves is discussed as a case study.

  14. Model organisms and target discovery.

    Science.gov (United States)

    Muda, Marco; McKenna, Sean

    2004-09-01

    The wealth of information harvested from full genomic sequencing projects has not generated a parallel increase in the number of novel targets for therapeutic intervention. Several pharmaceutical companies have realized that novel drug targets can be identified and validated using simple model organisms. After decades of service in basic research laboratories, yeasts, worms, flies, fishes, and mice are now the cornerstones of modern drug discovery programs.: © 2004 Elsevier Ltd . All rights reserved.

  15. 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...

  16. Lunar surface vehicle model competition

    Science.gov (United States)

    1990-01-01

    During Fall and Winter quarters, Georgia Tech's School of Mechanical Engineering students designed machines and devices related to Lunar Base construction tasks. These include joint projects with Textile Engineering students. Topics studied included lunar environment simulator via drop tower technology, lunar rated fasteners, lunar habitat shelter, design of a lunar surface trenching machine, lunar support system, lunar worksite illumination (daytime), lunar regolith bagging system, sunlight diffusing tent for lunar worksite, service apparatus for lunar launch vehicles, lunar communication/power cables and teleoperated deployment machine, lunar regolith bag collection and emplacement device, soil stabilization mat for lunar launch/landing site, lunar rated fastening systems for robotic implementation, lunar surface cable/conduit and automated deployment system, lunar regolith bagging system, and lunar rated fasteners and fastening systems. A special topics team of five Spring quarter students designed and constructed a remotely controlled crane implement for the SKITTER model.

  17. Dissolution of organic solvents from painted surfaces into water

    International Nuclear Information System (INIS)

    Wren, J.C.; Jobe, D.J.; Sanipelli, G.G.; Ball, J.M.

    2000-01-01

    The presence of volatile iodine in containment buildings is one of the major safety concerns in the potential event of nuclear reactor accidents. Organic impurities in containment water, originating from various painted structural surfaces and organic materials, could have a significant impact on iodine volatility following an accident. To determine the source and magnitude of organic impurities and their effects on time-dependent iodine volatility, the dissolution for organic constituents from paints used in reactor buildings has been studied under postulated accident conditions. The studies of the organic dissolution from carbon steel coupons coated with zinc-primed vinyl, epoxy-primed polyurethane or epoxy paints over the temperature range 25-90 deg C are reported. Relatively large activation energies were measured for the release of the principal organic compounds from painted surfaces, suggesting it is the release of the solvents from the paint matrix rather than their diffusion through the solution that is the rate determining step for the dissolution mechanism. The similarities in the values of activation energies for the dissolution of different organic compounds from the paints suggest the release rate is independent of the nature of the painted surface or the type of organic being released from the surface. These two observations indicate that it may be possible to write a generalized rate expression for the release of organic compounds from painted surfaces in containment following an accident. The possible implications of these results for predicting iodine volatility in containment are also discussed. (author)

  18. 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...

  19. Detection of volatile organic compounds using surface enhanced Raman scattering

    Energy Technology Data Exchange (ETDEWEB)

    Chang, A S; Maiti, A; Ileri, N; Bora, M; Larson, C C; Britten, J A; Bond, T C

    2012-03-22

    The authors present the detection of volatile organic compounds directly in their vapor phase by surface-enhanced Raman scattering (SERS) substrates based on lithographically-defined two-dimensional rectangular array of nanopillars. The type of nanopillars is known as the tapered pillars. For the tapered pillars, SERS enhancement arises from the nanofocusing effect due to the sharp tip on top. SERS experiments were carried out on these substrates using various concentrations of toluene vapor. The results show that SERS signal from a toluene vapor concentration of ppm level can be achieved, and the toluene vapor can be detected within minutes of exposing the SERS substrate to the vapor. A simple adsorption model is developed which gives results matching the experimental data. The results also show promising potential for the use of these substrates in environmental monitoring of gases and vapors.

  20. Modeling of Organic Effects on Aerosols Growth

    Science.gov (United States)

    Caboussat, A.; Amundson, N. R.; He, J.; Seinfeld, J. H.

    2006-05-01

    Over the last two decades, a series of modules has been developed in the atmospheric modeling community to predict the phase transition, multistage growth phenomena, crystallization and evaporation of inorganic aerosols. In the same time, the water interactions of particles containing organic constituents have been recognized as an important factor for aerosol activation and cloud formation. However, the research on hygroscopicity of organic-containing aerosols, motivated by the organic effect on aerosol growth and activation, has gathered much less attention. We present here a new model (UHAERO), that is both efficient and rigorously computes phase separation and liquid-liquid equilibrium for organic particles, as well as the dynamics partitioning between gas and particulate phases, with emphasis on the role of water vapor in the gas-liquid partitioning. The model does not rely on any a priori specification of the phases present in certain atmospheric conditions. The determination of the thermodynamic equilibrium is based on the minimization of the Gibbs free energy. The mass transfer between the particle and the bulk gas phase is dynamically driven by the difference between bulk gas pressure and the gas pressure at the surface of a particle. The multicomponent phase equilibrium for a closed organic aerosol system at constant temperature and pressure and for specified feeds is the solution to the liquid-liquid equilibrium problem arising from the constrained minimization of the Gibbs free energy. A geometrical concept of phase simplex (phase separation) is introduced to characterize the thermodynamic equilibrium. The computation of the mass fluxes is achieved by coupling the thermodynamics of the organic aerosol particle and the determination of the mass fluxes. Numerical results show the efficiency of the model, which make it suitable for insertion in global three- dimensional air quality models. The Gibbs free energy is modeled by the UNIFAC model to illustrate

  1. 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.

  2. 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...

  3. Surface states in thin versus thick organic quantum wells

    International Nuclear Information System (INIS)

    Nguyen Ba An; Hanamura, E.

    1995-08-01

    Surface states are studied in dependence on thickness or organic quantum wells within the nearest layer approximation. It is shown that there is a material-dependent critical thickness. Structures, that have thickness thinner or thicker than the critical one, exhibit qualitatively different characteristics of surface states. Criteria for existence and sign rules for location of energy levels of surface states are established which are general and contain the results of the previous works as particular cases. (author). 18 refs, 3 figs

  4. Influence of substrate surfaces on the growth of organic films

    Science.gov (United States)

    Das, A.; Salvan, G.; Kampen, T. U.; Hoyer, W.; Zahn, D. R. T.

    2003-05-01

    3,4,9,10-Perylene tetracarboxylic dianhydride (PTCDA) films were grown by organic molecular beam deposition (OMBD) under UHV conditions on hydrogen terminated Si(1 0 0) and sulphur passivated GaAs(1 0 0) surfaces. X-ray diffraction (XRD), X-ray reflectivity (XRR), Raman spectroscopy, and atomic force microscopy (AFM) are employed to study the influence of substrate surfaces on the structural properties of the organic films. Both phases of PTCDA, α- and β-polymorphs, are found to grow on both substrates. The substrate surfaces determine the preferential growth of α- and β-phases of PTCDA crystals at room temperature.

  5. 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.

  6. Selective Metal-vapor Deposition on Organic Surfaces.

    Science.gov (United States)

    Tsujioka, Tsuyoshi

    2016-02-01

    Selective metal-vapor deposition signifies that metal-vapor atoms are deposited on a hard organic surface, but not on a soft (low glass transition temperature, low Tg ) surface. In this paper, we introduce the origin, extension, and applications of selective metal-vapor deposition. An amorphous photochromic diarylethene film shows light-controlled selective metal-vapor deposition, which is caused by a large Tg change based on photoisomerization, but various organic surfaces, including organic crystal and polymers, can be utilized for achieving selective metal-vapor deposition. Various applications of selective metal-vapor deposition, including cathode patterning of organic light-emitting devices, micro-thin-film fuses, multifunctional diffraction gratings, in-plane electrical bistability for memory devices, and metal-vapor integration, have been demonstrated. © 2015 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Molecular dynamics modeling self-organization of pyramid-like structures after crystallization of nanodrops in the field of solid surface

    International Nuclear Information System (INIS)

    Samsonov, V.M.; Murav'ev, S.D.; Pushkar', M.Yu.

    2005-01-01

    The process of nanodrop crystallization in the field of solid surface was investigated on the basis of the isothermal molecular dynamics. The initial stage of the process corresponds to the spreading under a constant cooling rate. The crystallization resulted in the formation of layered pyramid-like structures. A comparative analysis of forms and conditions was made, which yielded the pyramid-like structure formation in molecular dynamics simulation and in the experiments with Ge/Si systems [ru

  8. Pressure effects on interfacial surface contacts and performance of organic solar cells

    NARCIS (Netherlands)

    Agyei-Tuffour, B.; Doumon, Nutifafa Y.; Rwenyagila, E. R.; Asare, J.; Oyewole, O. K.; Shen, Z.; Petoukhoff, C. E.; Zebaze Kana, M. G.; Ocarroll, D. M.; Soboyejo, W. O.

    2017-01-01

    This paper explores the effects of pressure on the interfacial surface contacts and the performance of organic solar cells. A combination of experimental techniques and analytical/computational models is used to study the evolving surface contacts profiles that occur when compliant, semi-rigid and

  9. Surface nano-architecture of a metal-organic framework.

    Science.gov (United States)

    Makiura, Rie; Motoyama, Soichiro; Umemura, Yasushi; Yamanaka, Hiroaki; Sakata, Osami; Kitagawa, Hiroshi

    2010-07-01

    The rational assembly of ultrathin films of metal-organic frameworks (MOFs)--highly ordered microporous materials--with well-controlled growth direction and film thickness is a critical and as yet unrealized issue for enabling the use of MOFs in nanotechnological devices, such as sensors, catalysts and electrodes for fuel cells. Here we report the facile bottom-up fabrication at ambient temperature of such a perfect preferentially oriented MOF nanofilm on a solid surface (NAFS-1), consisting of metalloporphyrin building units. The construction of NAFS-1 was achieved by the unconventional integration in a modular fashion of a layer-by-layer growth technique coupled with the Langmuir-Blodgett method. NAFS-1 is endowed with highly crystalline order both in the out-of-plane and in-plane orientations to the substrate, as demonstrated by synchrotron X-ray surface crystallography. The proposed structural model incorporates metal-coordinated pyridine molecules projected from the two-dimensional sheets that allow each further layer to dock in a highly ordered interdigitated manner in the growth of NAFS-1. We expect that the versatility of the solution-based growth strategy presented here will allow the fabrication of various well-ordered MOF nanofilms, opening the way for their use in a range of important applications.

  10. Metal-organic framework materials with ultrahigh surface areas

    Science.gov (United States)

    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.

  11. Surface-complexation models for sorption onto heterogeneous surfaces

    International Nuclear Information System (INIS)

    Harvey, K.B.

    1997-10-01

    This report provides a description of the discrete-logK spectrum model, together with a description of its derivation, and of its place in the larger context of surface-complexation modelling. The tools necessary to apply the discrete-logK spectrum model are discussed, and background information appropriate to this discussion is supplied as appendices. (author)

  12. Reactivity of group IV (100) semiconductor surfaces towards organic compounds

    Science.gov (United States)

    Wang, George T.

    The reactions of simple and multifunctional organic compounds with the clean silicon, germanium, and diamond (100)-2 x 1 semiconductor surfaces have been investigated using a combination of multiple internal reflection infrared spectroscopy and quantum chemistry density functional theory calculations. From these studies, an improved understanding of the atomic level reactivity of these semiconductor surfaces has been obtained, along with insights into how to achieve their selective coupling with organics of desired and varied functionality. In addition to the Si(100) and Ge(100) surfaces, our results show that cycloaddition chemistry can also be extended to the diamond (100) surface. At room temperature, 1,3-butadiene was found to form a Diels-Alder product with the diamond (100) surface, as evidenced by isotopic substitution experiments and comparison of the surface adduct with its direct molecular analogue, cyclohexene. The reactions of other classes of molecules in addition to alkenes on the Si(100) and Ge(100) surfaces, including a series of five-membered cyclic amines, were also examined. For tertiary aliphatic amines on Si(100) and both secondary and tertiary aliphatic amines on Ge(100), a majority of the molecules were observed to become stably trapped in dative-bonded precursor states rather than form energetically favorable dissociation products. For pyrrole, aromaticity was found to play a defining role in its reactivity, and a comparison of its molecular and surface reactivity reveals interesting similarities. To probe the factors controlling the selectivity of organic reactions on clean semiconductor surfaces, the adsorption of acetone and a series of unsaturated ketones was also investigated. The reaction of acetone on Ge(100) was found to be under thermodynamic control at room temperature, resulting in the formation of an "ene" product rather than the kinetically favored [2+2] C=O cycloaddition product previously observed on the Si(100) surface. In

  13. Surface potential modeling and reconstruction in Kelvin probe force microscopy.

    Science.gov (United States)

    Xu, Jie; Wu, Yangqing; Li, Wei; Xu, Jun

    2017-09-08

    Kelvin probe force microscopy (KPFM) measurement has been extensively applied in metallic, semiconductor and organic electronic or photovoltaic devices, to characterize the local contact potential difference or surface potential of the samples at the nanoscale. Here, a comprehensive modeling of surface potential in KPFM is established, from the well-known single capacitance model to a precise electrodynamic model, considering the long range property of the electrostatic force in KPFM. The limitations and relations of different models are also discussed. Besides, the feedback condition of the KPFM system is reconsidered and modified, showing that the influence of the cantilever has been overestimated by about 20% in previous reports. Afterwards, the surface potential of charged Si-nanocrystals is reconstructed based on the electrodynamic model, and the calculated surface charge density is very consistent with the macroscopic capacitance-voltage (C-V) measurement. A deep understanding and correct reconstruction of surface potential is crucial to the quantitative analysis of KPFM results.

  14. Surface engineering with ion beams: from self-organized nanostructures to ultra-smooth surfaces

    International Nuclear Information System (INIS)

    Frost, F.; Ziberi, B.; Schindler, A.; Rauschenbach, B.

    2008-01-01

    Low-energy ion-beam sputtering, i.e. the removal of atoms from a surface due to the impact of energetic ions or atoms, is an inherent part of numerous surface processing techniques. Besides the actual removal of material, this surface erosion process often results in a pronounced alteration of the surface topography. Under certain conditions, sputtering results in the formation of well-ordered patterns. This self-organized pattern formation is related to a surface instability between curvature-dependent sputtering that roughens the surface and smoothing by different surface relaxation mechanisms. If the evolution of surface topography is dominated by relaxation mechanisms, surface smoothing can occur. In this presentation the current status of self-organized pattern formation and surface smoothing by low-energy ion-beam erosion of Si and Ge is summarized. In detail it will be shown that a multitude of patterns as well as ultra-smooth surfaces can develop, particularly on Si surfaces. Additionally, the most important experimental parameters that control these processes are discussed. Finally, examples are given for the application of low-energy ion beams as a novel approach for passive optical device engineering for many advanced optical applications. (orig.)

  15. Minimal Model Theory for Log Surfaces

    OpenAIRE

    Fujino, Osamu

    2012-01-01

    We discuss the log minimal model theory for log surfaces. We show that the log minimal model program, the finite generation of log canonical rings, and the log abundance theorem for log surfaces hold true under assumptions weaker than the usual framework of the log minimal model theory.

  16. Surface study of fusion research in universities linkage organization

    International Nuclear Information System (INIS)

    Miyahara, Akira.

    1980-04-01

    The surface studies for nuclear fusion research consist of the studies on the surface process and the surface damage. The problems with the surface study are different at different research stages. The plasma-wall interaction in the ignition stage is mainly concerned with heating. The impurity control becomes important in the breakeven stage. In the longer burn experiment, the problems of plasma contamination and ash accumulation are serious, and the blistering is also a problem. From the reactor aspect, the reduction of life of wall due to the irradiation of high fluence must be considered. The surface damage due to plasma disruption is a very big problem. The activities concerning the surface studies in university-linked organizations are the surface characterization for fusion reactor materials by low energy ion scattering spectroscopy, the high power ion irradiation test for CTR first wall, data compilation on plasma-wall interaction, the studies of sputtering process and surface coating, and the study on hydrogen isotope permeation through metals for fusion reactors. Other activities such as the sample characterization at many universities using the SUS 304 samples from the same lot, and the collaboration works on JIPP-T-2 plasma wall experiments are introduced. Concerning the surface study, US-Japan or international collaboration are strongly expected. (Kato, T.)

  17. 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...

  18. Organization Development: Strategies and Models.

    Science.gov (United States)

    Beckhard, Richard

    This book, written for managers, specialists, and students of management, is based largely on the author's experience in helping organization leaders with planned-change efforts, and on related experience of colleagues in the field. Chapter 1 presents the background and causes for the increased concern with organization development and planned…

  19. 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.

  20. Dynamical modeling of surface tension

    International Nuclear Information System (INIS)

    Brackbill, J.U.; Kothe, D.B.

    1996-01-01

    In a recent review it is said that free-surface flows ''represent some of the difficult remaining challenges in computational fluid dynamics''. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin. This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin are discussed

  1. 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

  2. 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...

  3. The surface tension of aqueous solutions of some atmospheric water-soluble organic compounds

    Science.gov (United States)

    Tuckermann, Rudolf; Cammenga, Heiko K.

    The surface tensions of aqueous solutions of levoglucosan, 3-hydroxybutanoic acid, 3-hydroxybenzoic acid, azelaic acid, pinonic acid, and humic acid have been measured. These compounds are suggested as model substances for the water-soluble organic compounds (WSOC) in atmospheric aerosols and droplets which may play an important role in the aerosol cycle because of their surface-active potentials. The reductions in surface tension induced by single and mixed WSOC in aqueous solution of pure water is remarkable. However, the results of this investigation cannot explain the strong reduction in surface tension in real cloud and fog water samples at concentrations of WSOC below 1 mg/mL.

  4. 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.

  5. 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.

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

    Science.gov (United States)

    ... research organisms to explore the basic biology and chemistry of life. Scientists decide which organism to study ... and much is already known about their genetic makeup . For these and other reasons, studying model organisms ...

  7. Modelling organic particles in the atmosphere

    International Nuclear Information System (INIS)

    Couvidat, Florian

    2012-01-01

    Organic aerosol formation in the atmosphere is investigated via the development of a new model named H 2 O (Hydrophilic/Hydrophobic Organics). First, a parameterization is developed to take into account secondary organic aerosol formation from isoprene oxidation. It takes into account the effect of nitrogen oxides on organic aerosol formation and the hydrophilic properties of the aerosols. This parameterization is then implemented in H 2 O along with some other developments and the results of the model are compared to organic carbon measurements over Europe. Model performance is greatly improved by taking into account emissions of primary semi-volatile compounds, which can form secondary organic aerosols after oxidation or can condense when temperature decreases. If those emissions are not taken into account, a significant underestimation of organic aerosol concentrations occurs in winter. The formation of organic aerosols over an urban area was also studied by simulating organic aerosols concentration over the Paris area during the summer campaign of Megapoli (July 2009). H 2 O gives satisfactory results over the Paris area, although a peak of organic aerosol concentrations from traffic, which does not appear in the measurements, appears in the model simulation during rush hours. It could be due to an underestimation of the volatility of organic aerosols. It is also possible that primary and secondary organic compounds do not mix well together and that primary semi volatile compounds do not condense on an organic aerosol that is mostly secondary and highly oxidized. Finally, the impact of aqueous-phase chemistry was studied. The mechanism for the formation of secondary organic aerosol includes in-cloud oxidation of glyoxal, methylglyoxal, methacrolein and methylvinylketone, formation of methyltetrols in the aqueous phase of particles and cloud droplets, and the in-cloud aging of organic aerosols. The impact of wet deposition is also studied to better estimate the

  8. 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

  9. 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.

  10. Single-layer model for surface roughness.

    Science.gov (United States)

    Carniglia, C K; Jensen, D G

    2002-06-01

    Random roughness of an optical surface reduces its specular reflectance and transmittance by the scattering of light. The reduction in reflectance can be modeled by a homogeneous layer on the surface if the refractive index of the layer is intermediate to the indices of the media on either side of the surface. Such a layer predicts an increase in the transmittance of the surface and therefore does not provide a valid model for the effects of scatter on the transmittance. Adding a small amount of absorption to the layer provides a model that predicts a reduction in both reflectance and transmittance. The absorbing layer model agrees with the predictions of a scalar scattering theory for a layer with a thickness that is twice the rms roughness of the surface. The extinction coefficient k for the layer is proportional to the thickness of the layer.

  11. Bag model with diffuse surface

    International Nuclear Information System (INIS)

    Phatak, S.C.

    1986-01-01

    The constraint of a sharp bag boundary in the bag model is relaxed in the present work. This has been achieved by replacing the square-well potential of the bag model by a smooth scalar potential and introducing a term similar to the bag pressure term. The constraint of the conservation of the energy-momentum tensor is used to obtain an expression for the added bag pressure term. The model is then used to determine the static properties of the nucleon. The calculation shows that the rms charge radius and the nucleon magnetic moment are larger than the corresponding bag model values. Also, the axial vector coupling constant and the πNN coupling constant are in better agreement with the experimental values

  12. Response Surface Modeling Using Multivariate Orthogonal Functions

    Science.gov (United States)

    Morelli, Eugene A.; DeLoach, Richard

    2001-01-01

    A nonlinear modeling technique was used to characterize response surfaces for non-dimensional longitudinal aerodynamic force and moment coefficients, based on wind tunnel data from a commercial jet transport model. Data were collected using two experimental procedures - one based on modem design of experiments (MDOE), and one using a classical one factor at a time (OFAT) approach. The nonlinear modeling technique used multivariate orthogonal functions generated from the independent variable data as modeling functions in a least squares context to characterize the response surfaces. Model terms were selected automatically using a prediction error metric. Prediction error bounds computed from the modeling data alone were found to be- a good measure of actual prediction error for prediction points within the inference space. Root-mean-square model fit error and prediction error were less than 4 percent of the mean response value in all cases. Efficacy and prediction performance of the response surface models identified from both MDOE and OFAT experiments were investigated.

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

    Science.gov (United States)

    Tempas, Christopher D.

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

  14. 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...

  15. 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.

  16. 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.

  17. Molecular Analyzer for Complex Refractory Organic-Rich Surfaces (MACROS)

    Science.gov (United States)

    Getty, Stephanie A.; Cook, Jamie E.; Balvin, Manuel; Brinckerhoff, William B.; Li, Xiang; Grubisic, Andrej; Cornish, Timothy; Ferrance, Jerome; Southard, Adrian

    2017-01-01

    The Molecular Analyzer for Complex Refractory Organic-rich Surfaces, MACROS, is a novel instrument package being developed at NASA Goddard Space Flight Center. MACROS enables the in situ characterization of a sample's composition by coupling two powerful techniques into one compact instrument package: (1) laser desorption/ionization time-of-flight mass spectrometry (LDMS) for broad detection of inorganic mineral composition and non-volatile organics, and (2) liquid-phase extraction methods to gently isolate the soluble organic and inorganic fraction of a planetary powder for enrichment and detailed analysis by liquid chromatographic separation coupled to LDMS. The LDMS is capable of positive and negative ion detection, precision mass selection, and fragment analysis. Two modes are included for LDMS: single laser LDMS as the broad survey mode and two step laser mass spectrometry (L2MS). The liquid-phase extraction will be done in a newly designed extraction module (EM) prototype, providing selectivity in the analysis of a complex sample. For the sample collection, a diamond drill front end will be used to collect rock/icy powder. With all these components and capabilities together, MACROS offers a versatile analytical instrument for a mission targeting an icy moon, carbonaceous asteroid, or comet, to fully characterize the surface composition and advance our understanding of the chemical inventory present on that body.

  18. Surface-source modeling and estimation using biomagnetic measurements.

    Science.gov (United States)

    Yetik, Imam Samil; Nehorai, Arye; Muravchik, Carlos H; Haueisen, Jens; Eiselt, Michael

    2006-10-01

    We propose a number of electric source models that are spatially distributed on an unknown surface for biomagnetism. These can be useful to model, e.g., patches of electrical activity on the cortex. We use a realistic head (or another organ) model and discuss the special case of a spherical head model with radial sensors resulting in more efficient computations of the estimates for magnetoencephalography. We derive forward solutions, maximum likelihood (ML) estimates, and Cramér-Rao bound (CRB) expressions for the unknown source parameters. A model selection method is applied to decide on the most appropriate model. We also present numerical examples to compare the performances and computational costs of the different models and illustrate when it is possible to distinguish between surface and focal sources or line sources. Finally, we apply our methods to real biomagnetic data of phantom human torso and demonstrate the applicability of them.

  19. On-Surface Synthesis and Reactivity of Functional Organic and Metal-Organic Adsorbates at Metal Surfaces by Vibrational Spectroscopy

    Science.gov (United States)

    Williams, Christopher Glen

    catalysts. We accomplished this by metal coordination to redox non-innocent dipyridyl-tetrazine ligands. We utilize HREELS to observe a surface confined redox process of dipyridyl-tetrazine with V, Fe, Ag, and Pt. With the formation of the V-dipyridyl-tetrazine species, we are able to see that oxygen exposures to the surface results in a more selective vanadyl species formation as opposed to the multiple binding conformations observed with metallic vanadium nanoparticles. This thesis also reveals that the metal substrate used does not play a passive role with the metal-organic complex. Instead, we are the first to characterize a replacement of the coordinating metal species with atoms from the Ag(111) substrate. This replacement results in the redox reaction between the coordinating metal species and the substrate metal.

  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. 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

  2. Organic synthesis - applications in enzymatic studies, catalysis and surface modification

    DEFF Research Database (Denmark)

    Viart, Helene Marie-France

    as liposomes and the enzymatic activity was studied. Hydrolysis (or absence of hydrolysis) was monitored by MALDI-TOF-MS. The results observedin these experiments are compared to MD predictions and confirm them. The second chapter deals with surface functionalization of liposomes. The copper mediated [3......: a C3symmetric phosphine oxide has been synthesised, which we intend to test, after reduction to the phosphin, as a ligand in organometallic catalysed reactions. The ultimate goal is to obtain enantioselectivity, introduced by the organization of aryl substituents around phosphorous in our ligand....

  3. 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. .

  4. 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...

  5. 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...

  6. 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.

  7. 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.

  8. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-09

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

  9. Modeling and Inversion of Scattered Surface waves

    NARCIS (Netherlands)

    Riyanti, C.D.

    2005-01-01

    In this thesis, we present a modeling method based on a domain-type integral representation for waves propagating along the surface of the Earth which have been scattered in the vicinity of the source or the receivers. Using this model as starting point, we formulate an inversion scheme to estimate

  10. Surface physics theoretical models and experimental methods

    CERN Document Server

    Mamonova, Marina V; Prudnikova, I A

    2016-01-01

    The demands of production, such as thin films in microelectronics, rely on consideration of factors influencing the interaction of dissimilar materials that make contact with their surfaces. Bond formation between surface layers of dissimilar condensed solids-termed adhesion-depends on the nature of the contacting bodies. Thus, it is necessary to determine the characteristics of adhesion interaction of different materials from both applied and fundamental perspectives of surface phenomena. Given the difficulty in obtaining reliable experimental values of the adhesion strength of coatings, the theoretical approach to determining adhesion characteristics becomes more important. Surface Physics: Theoretical Models and Experimental Methods presents straightforward and efficient approaches and methods developed by the authors that enable the calculation of surface and adhesion characteristics for a wide range of materials: metals, alloys, semiconductors, and complex compounds. The authors compare results from the ...

  11. 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....

  12. 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

    . 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......, the formation of complex laminin-1 structures is defective, implicating perlecan in the laminin matrix assembly process. Moreover, laminin and perlecan reciprocally modulate the organization of the other on the cell surface. Taken together, the data support a model whereby DG serves as a receptor essential...

  13. 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...

  14. The conceptual model of organization social responsibility

    OpenAIRE

    LUO, Lan; WEI, Jingfu

    2014-01-01

    With the developing of the research of CSR, people more and more deeply noticethat the corporate should take responsibility. Whether other organizations besides corporatesshould not take responsibilities beyond their field? This paper puts forward theconcept of organization social responsibility on the basis of the concept of corporate socialresponsibility and other theories. And the conceptual models are built based on theconception, introducing the OSR from three angles: the types of organi...

  15. 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

  16. Experimental simulations of oxidizing conditions and organic decomposition on the surface of Mars

    International Nuclear Information System (INIS)

    Stoker, C.R.; Mancinelli, R.L.; Mckay, C.P.

    1988-01-01

    One important scientific objective of a Mars Rover Sample Return mission would be to look for traces of living and extinct life on Mars. An instrument to search for organic carbon may be the simplest instrument that could screen samples which are interesting from a biological point of view. An experimental program is described which would help to understand the nature of the oxidizing soil on Mars and the mechanism responsible for organic degradation on the Martian surface. This is approached by lab simulations of the actual conditions that occur on Mars, particularly the oxidant production by atmospheric photochemistry, and the combined effects of UV light and oxidants in decomposing organic compounds. The results will be used to formulate models of the photochemistry of the atmospheric, the atmosphere-soil interaction, and the diffusion of reactive compounds into the soils. This information will provide insights and constraints on the design of a sampling strategy to search for organic compounds on Mars

  17. Olkiluoto surface and near-surface hydrological modelling in 2010

    International Nuclear Information System (INIS)

    Karvonen, T.

    2011-08-01

    The modeling approaches carried out with the Olkiluoto surface hydrological model (SHYD) include palaeohydrological evolution of the Olkiluoto Island, examination of the boundary condition at the geosphere-biosphere interface zone, simulations related to infiltration experiment, prediction of the influence of ONKALO on hydraulic head in shallow and deep bedrock and optimisation of the shallow monitoring network. A so called short-term prediction system was developed for continuous updating of the estimated drawdowns caused by ONKALO. The palaeohydrological simulations were computed for a period starting from the time when the highest hills on Olkiluoto Island rose above sea level around 2 500 years ago. The input data needed in the model were produced by the UNTAMO-toolbox. The groundwater flow evolution is primarily driven by the postglacial land uplift and the uncertainty in the land uplift model is the biggest single factor that influences the accuracy of the results. The consistency of the boundary condition at the geosphere-biosphere interface zone (GBIZ) was studied during 2010. The comparison carried out during 2010 showed that pressure head profiles computed with the SHYD model and deep groundwater flow model FEFTRA are in good agreement with each other in the uppermost 100 m of the bedrock. This implies that flux profiles computed with the two approaches are close to each other and hydraulic heads computed at level z=0 m with the SHYD can be used as head boundary condition in the deep groundwater flow model FEFTRA. The surface hydrological model was used to analyse the results of the infiltration experiment. Increase in bedrock recharge inside WCA explains around 60-63 % from the amount of water pumped from OL-KR14 and 37-40 % of the water pumped from OL-KR14 flows towards pumping section via the hydrogeological zones. Pumping from OL-KR14 has only a minor effect on heads and fluxes in zones HZ19A and HZ19C compared to responses caused by leakages into

  18. 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

  19. Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions

    OpenAIRE

    Khayet, Mohamed; Fernandez Fernandez, Victoria

    2012-01-01

    Background Most aerial plant parts are covered with a hydrophobic lipid-rich cuticle, which is the interface between the plant organs and the surrounding environment. Plant surfaces may have a high degree of hydrophobicity because of the combined effects of surface chemistry and roughness. The physical and chemical complexity of the plant cuticle limits the development of models that explain its internal structure and interactions with surface-applied agrochemicals. In this article we int...

  20. Nuclear surface vibrations in bag models

    International Nuclear Information System (INIS)

    Tomio, L.

    1984-01-01

    The main difficulties found in the hadron bag models are reviewed from the original version of the MIT bag model. Following, with the aim to answer two of the main difficulties in bag models, viz., the parity and the divergence illness, a dynamical model is presented. In the model, the confinement surface of the quarks (bag) is treated like a real physical object which interacts with the quarks and is exposed to vibrations. The model is applied to the nucleon, being observed that his spectrum, in the first excited levels, can be reproduced with resonable precision and obeying to the correct parity order. In the same way that in a similar work of Brown et al., it is observed to be instrumental the inclusion of the effect due to pions. (L.C.) [pt

  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 a...... 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....

  2. 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.

    2017-10-01

    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.

  3. COMPUTER MODEL FOR ORGANIC FERTILIZER EVALUATION

    OpenAIRE

    Lončarić, Zdenko; Vukobratović, Marija; Ragaly, Peter; Filep, Tibor; Popović, Brigita; Karalić, Krunoslav; Vukobratović, Želimir

    2009-01-01

    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 ...

  4. Resveratrol and Lifespan in Model Organisms.

    Science.gov (United States)

    Pallauf, Kathrin; Rimbach, Gerald; Rupp, Petra Maria; Chin, Dawn; Wolf, Insa M A

    2016-01-01

    Resveratrol may possess life-prolonging and health-benefitting properties, some of which may resemble the effect of caloric restriction (CR). CR appears to prolong the lifespan of model organisms in some studies and may benefit human health. However, for humans, restricting food intake for an extended period of time seems impracticable and substances imitating the beneficial effects of CR without having to reduce food intake could improve health in an aging and overweight population. We have reviewed the literature studying the influence of resveratrol on the lifespan of model organisms including yeast, flies, worms, and rodents. We summarize the in vivo findings, describe modulations of molecular targets and gene expression observed in vivo and in vitro, and discuss how these changes may contribute to lifespan extension. Data from clinical studies are summarized to provide an insight about the potential of resveratrol supplementation in humans. Resveratrol supplementation has been shown to prolong lifespan in approximately 60% of the studies conducted in model organisms. However, current literature is contradictory, indicating that the lifespan effects of resveratrol vary strongly depending on the model organism. While worms and killifish seemed very responsive to resveratrol, resveratrol failed to affect lifespan in the majority of the studies conducted in flies and mice. Furthermore, factors such as dose, gender, genetic background and diet composition may contribute to the high variance in the observed effects. It remains inconclusive whether resveratrol is indeed a CR mimetic and possesses life-prolonging properties. The limited bioavailability of resveratrol may further impede its potential effects.

  5. Integrated modelling of two xenobiotic organic compounds

    DEFF Research Database (Denmark)

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

    2006-01-01

    This paper presents a dynamic mathematical model that describes the fate and transport of two selected xenobiotic organic compounds (XOCs) in a simplified representation. of an integrated urban wastewater system. A simulation study, where the xenobiotics bisphenol A and pyrene are used as reference...

  6. A STRATEGIC MANAGEMENT MODEL FOR SERVICE ORGANIZATIONS

    OpenAIRE

    Andreea ZAMFIR

    2013-01-01

    This paper provides a knowledge-based strategic management of services model, with a view to emphasise an approach to gaining competitive advantage through knowledge, people and networking. The long-term evolution of the service organization is associated with the way in which the strategic management is practised.

  7. AMMA Land surface Model Intercomparison Project (ALMIP)

    Science.gov (United States)

    Boone, A. A.; Derosnay, P.

    2007-05-01

    Extreme climatic variability has afflicted West Africa over the last half century, which has resulted in significant socio-economic consequences for the people of this region. There is therefore a need to improve seasonal to inter-annual prediction of the West-African monsoon (WAM), however, difficulties modeling the WAM arise from both the paucity of observations at sufficient space-time resolutions, and due to the complex interactions between the biosphere, atmosphere and hydrosphere over this region. In particular, there is evidence that the land surface influences the variability of the WAM over a wide range of spatio-temporal scales. A critical aspect of this coupling is the feedback between the regional atmospheric circulation and the strong meridional surface flux gradients of mass and energy. One of the main goals of the African Monsoon Multi-disciplinary Analysis (AMMA) Project is to obtain a better understanding of the physical processes influencing the West-African Monsoon (WAM) on daily to inter-annual timescales. An improved comprehension of the relevant land surface processes is being addressed through the construction of a multi-scale atmospheric and land surface parameter forcing database using a variety of sources; numerical weather prediction forecast data, remote sensing products and local scale observations. The goal of this database is to drive land surface, vegetation and hydrological models over a range of spatial scales (local to regional) in order to gain better insights into the attendant processes. This goal is being met under the auspices of the AMMA Land surface Model Intercomparison Project (ALMIP). In the recently completed Phase 1 of this project, an ensemble of state-of-the-art land surface schemes have been run in "off-line" mode (i.e. decoupled from an atmospheric model) at a regional scale over western Africa for four annual cycles (2002-5). In this talk, intercomparison results will be presented. In addition, results from a

  8. Surface Plasmon Enhanced Phosphorescent Organic Light Emitting Diodes

    International Nuclear Information System (INIS)

    Bazan, Guillermo; Mikhailovsky, Alexander

    2008-01-01

    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 especially

  9. 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

  10. INTEGRATION OF HETEROGENOUS DIGITAL SURFACE MODELS

    Directory of Open Access Journals (Sweden)

    R. Boesch

    2012-08-01

    Full Text Available 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

  11. Overview of surface study of fusion research in universities linkage organization, (2)

    International Nuclear Information System (INIS)

    Miyahara, Akira; Kamada, Kohji; Yamashina, Toshiro.

    1981-02-01

    Overview of surface material developments for fusion devices in university linkage organization has been described. Including subjects are surface properties investigations, surface diagnostics, coating technologies tritium related surface problems and permeation studies. Because surface material investigations are wide spread subjects, necessities of problem definitions from plasma physics side were recognized. (author)

  12. 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.

  13. Biophysical Modeling of Respiratory Organ Motion

    Science.gov (United States)

    Werner, René

    Methods to estimate respiratory organ motion can be divided into two groups: biophysical modeling and image registration. In image registration, motion fields are directly extracted from 4D ({D}+{t}) image sequences, often without concerning knowledge about anatomy and physiology in detail. In contrast, biophysical approaches aim at identification of anatomical and physiological aspects of breathing dynamics that are to be modeled. In the context of radiation therapy, biophysical modeling of respiratory organ motion commonly refers to the framework of continuum mechanics and elasticity theory, respectively. Underlying ideas and corresponding boundary value problems of those approaches are described in this chapter, along with a brief comparison to image registration-based motion field estimation.

  14. Explanatory models for ecological response surfaces

    International Nuclear Information System (INIS)

    Jager, H.I.; Overton, W.S.

    1991-01-01

    Understanding the spatial organization of ecological systems is a fundamental part of ecosystem study. While discovering the causal relationships of this organization is an important goal, our purpose of spatial description on a regional scale is best met by use of explanatory variables that are somewhat removed from the mechanistic causal level. Regional level understanding is best obtained from explanatory variables that reflect spatial gradients at the regional scale and from categorical variables that describe the discrete constituents of (statistical) populations, such as lakes. In this paper, we use a regression model to predict lake acid neutralizing capacity (ANC) based on environmental predictor variables over a large region. These predictions are used to produce model-based population estimates. Two key features of our modeling approach are that is honors the spatial context and the design of the sample data. The spatial context of the data are brought into the analysis of model residuals through the interpretation of residual maps and semivariograms. The sampling design is taken into account by including stratification variables from the design in the model. This ensures that the model applies to a real population of lakes (the target population), rather than whatever hypothetical population the sample is a random sample of

  15. Modeling superhydrophobic surfaces comprised of random roughness

    Science.gov (United States)

    Samaha, M. A.; Tafreshi, H. Vahedi; Gad-El-Hak, M.

    2011-11-01

    We model the performance of superhydrophobic surfaces comprised of randomly distributed roughness that resembles natural surfaces, or those produced via random deposition of hydrophobic particles. Such a fabrication method is far less expensive than ordered-microstructured fabrication. The present numerical simulations are aimed at improving our understanding of the drag reduction effect and the stability of the air-water interface in terms of the microstructure parameters. For comparison and validation, we have also simulated the flow over superhydrophobic surfaces made up of aligned or staggered microposts for channel flows as well as streamwise or spanwise ridge configurations for pipe flows. The present results are compared with other theoretical and experimental studies. The numerical simulations indicate that the random distribution of surface roughness has a favorable effect on drag reduction, as long as the gas fraction is kept the same. The stability of the meniscus, however, is strongly influenced by the average spacing between the roughness peaks, which needs to be carefully examined before a surface can be recommended for fabrication. Financial support from DARPA, contract number W91CRB-10-1-0003, is acknowledged.

  16. 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.

  17. Parameter optimization for surface flux transport models

    Science.gov (United States)

    Whitbread, T.; Yeates, A. R.; Muñoz-Jaramillo, A.; Petrie, G. J. D.

    2017-11-01

    Accurate prediction of solar activity calls for precise calibration of solar cycle models. Consequently we aim to find optimal parameters for models which describe the physical processes on the solar surface, which in turn act as proxies for what occurs in the interior and provide source terms for coronal models. We use a genetic algorithm to optimize surface flux transport models using National Solar Observatory (NSO) magnetogram data for Solar Cycle 23. This is applied to both a 1D model that inserts new magnetic flux in the form of idealized bipolar magnetic regions, and also to a 2D model that assimilates specific shapes of real active regions. The genetic algorithm searches for parameter sets (meridional flow speed and profile, supergranular diffusivity, initial magnetic field, and radial decay time) that produce the best fit between observed and simulated butterfly diagrams, weighted by a latitude-dependent error structure which reflects uncertainty in observations. Due to the easily adaptable nature of the 2D model, the optimization process is repeated for Cycles 21, 22, and 24 in order to analyse cycle-to-cycle variation of the optimal solution. We find that the ranges and optimal solutions for the various regimes are in reasonable agreement with results from the literature, both theoretical and observational. The optimal meridional flow profiles for each regime are almost entirely within observational bounds determined by magnetic feature tracking, with the 2D model being able to accommodate the mean observed profile more successfully. Differences between models appear to be important in deciding values for the diffusive and decay terms. In like fashion, differences in the behaviours of different solar cycles lead to contrasts in parameters defining the meridional flow and initial field strength.

  18. Influence of natural organic matter and mineral surfaces upon the radionuclide speciation in an environmental context

    International Nuclear Information System (INIS)

    Janot, N.

    2011-01-01

    This study deals with interactions occurring in a ternary europium(III)/humic acid(HA)/α-Al 2 O 3 system, depending on solution conditions (pH, ionic strength, organic concentration). These interactions were studied at a macroscopic scale - quantifying Eu(III) and/or HA adsorption onto the mineral surface - and using time-resolved luminescence spectroscopy. The presence of HA modifies Eu(III) behavior toward the mineral surface. Analysis showed a Eu(III)-HA complexation in the ternary system, in all the conditions studied. However, Eu(III) complexation with the mineral surface is occurring at high pH and ionic strength only. Spectrophotometric titrations were validated as a method to study HA reactivity at environmental relevant concentrations. They have been used to determine modifications of HA reactivity after adsorption onto the alumina surface depending on initial HA concentration. These results have then be used to model Eu(III) speciation in the ternary system, using the CD-MUSIC and NICA-Donnan models for mineral and organic complexation, respectively. (author) [fr

  19. 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

  20. Evaluation of Volatilization by Organic Chemicals Residing Below the Soil Surface

    Science.gov (United States)

    Jury, William A.; Russo, David; Streile, Gary; El Abd, Hesham

    1990-01-01

    Although volatile organic compounds located in buried waste repositories or distributed through the unsaturated soil zone have the potential to migrate to the atmosphere by vapor diffusion, little attention has been paid in the past to estimating the importance of volatilization losses. In this paper a screening model is introduced which evaluates the relative volatilization losses of a number of organic compounds under standard soil conditions. The model is an analytic solution to the problem wherein the organic chemical is located at time zero at uniform concentration in a finite layer of soil covered by a layer of soil devoid of chemical. The compound is assumed to move by vapor or liquid diffusion and by mass flow under the influence of steady upward or zero water flow while undergoing first-order degradation and linear equilibrium adsorption. Loss to the atmosphere is governed by vapor diffusion through a stagnant air boundary layer. Calculations are performed on 35 organic compounds in two model soils with properties characteristic of sandy and clayey soil. The model identifies those compounds with high potential for loss during 1 year after incorporation under 100 cm of soil cover and also is used to calculate the minimum soil cover thickness required to reduce volatilization losses to insignificant levels during the lifetime of the compound in the soil. From the latter calculation it was determined that certain compounds may volatilize from deep subsurface locations or even groundwater unless the soil surface is sealed to prevent gas migration.

  1. Evaluation of different approaches to quantify strong organic acidity and acid-base buffering of organic-rich surface waters in Sweden.

    Science.gov (United States)

    Köhler, Stephan; Hruska, Jakub; Jönsson, Jörgen; Lövgren, Lars; Lofts, Stephen

    2002-11-01

    The role of organic acids in buffering pH in surface waters has been studied using a small brownwater stream (26mg L(-1) TOC) draining a forested catchment in Northern Sweden. Under the conditions of elevated pressure of CO2 stream field pH was changed between 3.5 and 6.1 during the acidification and alkalinization experiment. Acid-base characteristics of the natural organic matter were also determined using a high precision potentiometric method for a concentrated sample from the same stream. We compared the predictions from the Windermere Humic Aqueous Model (WHAM Model V), a model derived from the potentiometric titration (diprotic/monoprotic acid model) and a previously derived triprotic acid model which only uses alkalinity and TOC as input variables. The predicted buffering characteristics of all three models are very similar in the pH range 4.5-7 which suggests that during routine analysis alkalinity and TOC are sufficient to give a good estimate of organic acid anion charge contribution in a large range of surface waters. A slightly adjusted version of WHAM V successfully describes the organic charge contribution in a large number of sampled surface water lakes, which were previously used to calibrate the triprotic model.

  2. Organic nature of colloidal actinides transported in surface water environments.

    Science.gov (United States)

    Santschi, Peter H; Roberts, Kimberly A; Guo, Laodong

    2002-09-01

    Elevated levels of (239,240)Pu and 241Am have been present in surficial soils of the Rocky Flats Environmental Technology Site (RFETS), CO, since the 1960s, when soils were locally contaminated in the 1960s by leaking drums stored on the 903 Pad. Further dispersion of contaminated soil particles was by wind and water. From 1998 until 2001, we examined actinide ((239,240)Pu and 241Am) concentrations and phase speciation in the surface environment at RFETS through field studies and laboratory experiments. Measurements of total (239,240)Pu and 241Am concentrations in storm runoff and pond discharge samples, collected during spring and summer times in 1998-2000, demonstrate that most of the (239,240)Pu and 241Am transported from contaminated soils to streams occurred in the particulate (> or = 0.45 microm; 40-90%) and colloidal (approximately 2 nm or 3 kDa to 0.45 microm; 10-60%) phases. Controlled laboratory investigations of soil resuspension, which simulated storm and erosion events, confirmed that most of the Pu in the 0.45 microm filter-passing phase was in the colloidal phase (> or = 80%) and that remobilization of colloid-bound Pu during soil erosion events can be greatly enhanced by humic and fulvic acids present in these soils. Most importantly, isoelectric focusing experiments of radiolabeled colloidal matter extracted from RFETS soils revealed that colloidal Pu is in the four-valent state and is mostly associated with a negatively charged organic macromolecule with a pH(IEP) of 3.1 and a molecular weight of 10-15 kDa, rather than with the more abundant inorganic (iron oxide and clay) colloids. This finding has important ramifications for possible remediation, erosion controls, and land-management strategies.

  3. Final Technical Report: Metal—Organic Surface Catalyst for Low-temperature Methane Oxidation: Bi-functional Union of Metal—Organic Complex and Chemically Complementary Surface

    Energy Technology Data Exchange (ETDEWEB)

    Tait, Steven L. [Indiana Univ., Bloomington, IN (United States)

    2016-10-01

    serve as easily tuned model systems for exploring the chemistry of single-site transition metals and tandem catalysts that could then be developed into a zeolite or other stable support structures. In this final technical report, three major advances our described that further these goals. The first is a study demonstrating the ability to tune the oxidation state of V single-site centers on a surface by design of the surrounding ligand field. The synthesis of the single-site centers was developed in a previous reporting period of this project and this new advance shows a distinct new ability of the systems to have a designed oxidation state of the metal center. Second, we demonstrate metal complexation at surfaces using vibrational spectroscopy and also show a metal replacement reaction on Ag surfaces. Third, we demonstrate a surface-catalyzed dehydrocyclization reaction important for metal-organic catalyst design at surfaces.

  4. Surface tension prevails over solute effect in organic-influenced cloud droplet activation

    Science.gov (United States)

    Ovadnevaite, Jurgita; Zuend, Andreas; Laaksonen, Ari; Sanchez, Kevin J.; Roberts, Greg; Ceburnis, Darius; Decesari, Stefano; Rinaldi, Matteo; Hodas, Natasha; Facchini, Maria Cristina; Seinfeld, John H.; O' Dowd, Colin

    2017-06-01

    The spontaneous growth of cloud condensation nuclei (CCN) into cloud droplets under supersaturated water vapour conditions is described by classic Köhler theory. This spontaneous activation of CCN depends on the interplay between the Raoult effect, whereby activation potential increases with decreasing water activity or increasing solute concentration, and the Kelvin effect, whereby activation potential decreases with decreasing droplet size or increases with decreasing surface tension, which is sensitive to surfactants. Surface tension lowering caused by organic surfactants, which diminishes the Kelvin effect, is expected to be negated by a concomitant reduction in the Raoult effect, driven by the displacement of surfactant molecules from the droplet bulk to the droplet-vapour interface. Here we present observational and theoretical evidence illustrating that, in ambient air, surface tension lowering can prevail over the reduction in the Raoult effect, leading to substantial increases in cloud droplet concentrations. We suggest that consideration of liquid-liquid phase separation, leading to complete or partial engulfing of a hygroscopic particle core by a hydrophobic organic-rich phase, can explain the lack of concomitant reduction of the Raoult effect, while maintaining substantial lowering of surface tension, even for partial surface coverage. Apart from the importance of particle size and composition in droplet activation, we show by observation and modelling that incorporation of phase-separation effects into activation thermodynamics can lead to a CCN number concentration that is up to ten times what is predicted by climate models, changing the properties of clouds. An adequate representation of the CCN activation process is essential to the prediction of clouds in climate models, and given the effect of clouds on the Earth’s energy balance, improved prediction of aerosol-cloud-climate interactions is likely to result in improved assessments of future

  5. Surface tension prevails over solute effect in organic-influenced cloud droplet activation.

    Science.gov (United States)

    Ovadnevaite, Jurgita; Zuend, Andreas; Laaksonen, Ari; Sanchez, Kevin J; Roberts, Greg; Ceburnis, Darius; Decesari, Stefano; Rinaldi, Matteo; Hodas, Natasha; Facchini, Maria Cristina; Seinfeld, John H; O' Dowd, Colin

    2017-06-29

    The spontaneous growth of cloud condensation nuclei (CCN) into cloud droplets under supersaturated water vapour conditions is described by classic Köhler theory. This spontaneous activation of CCN depends on the interplay between the Raoult effect, whereby activation potential increases with decreasing water activity or increasing solute concentration, and the Kelvin effect, whereby activation potential decreases with decreasing droplet size or increases with decreasing surface tension, which is sensitive to surfactants. Surface tension lowering caused by organic surfactants, which diminishes the Kelvin effect, is expected to be negated by a concomitant reduction in the Raoult effect, driven by the displacement of surfactant molecules from the droplet bulk to the droplet-vapour interface. Here we present observational and theoretical evidence illustrating that, in ambient air, surface tension lowering can prevail over the reduction in the Raoult effect, leading to substantial increases in cloud droplet concentrations. We suggest that consideration of liquid-liquid phase separation, leading to complete or partial engulfing of a hygroscopic particle core by a hydrophobic organic-rich phase, can explain the lack of concomitant reduction of the Raoult effect, while maintaining substantial lowering of surface tension, even for partial surface coverage. Apart from the importance of particle size and composition in droplet activation, we show by observation and modelling that incorporation of phase-separation effects into activation thermodynamics can lead to a CCN number concentration that is up to ten times what is predicted by climate models, changing the properties of clouds. An adequate representation of the CCN activation process is essential to the prediction of clouds in climate models, and given the effect of clouds on the Earth's energy balance, improved prediction of aerosol-cloud-climate interactions is likely to result in improved assessments of future

  6. Self-organization of decaying surface corrugations: a numerical study.

    Science.gov (United States)

    Bonito, Andrea; Nochetto, Ricardo H; Quah, John; Margetis, Dionisios

    2009-05-01

    We study numerically the interplay of surface topography and kinetics in the relaxation of crystal surface corrugations below roughening in two independent space dimensions. The kinetic processes are isotropic diffusion of adatoms across terraces and attachment-detachment of atoms at steps. We simulate the corresponding anisotropic partial differential equation for the surface height via the finite element method. The numerical results show a sharp transition from initially biperiodic surface profiles to one-dimensional surface morphologies. This transition is found to be enhanced by an applied electric field. Our predictions demonstrate the dramatic influence on morphological relaxation of geometry-induced asymmetries in the adatom fluxes transverse and parallel to step edges.

  7. 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...

  8. Harnessing surface-bound enzymatic reactions to organize microcapsules in solution.

    Science.gov (United States)

    Shklyaev, Oleg E; Shum, Henry; Sen, Ayusman; Balazs, Anna C

    2016-03-01

    By developing new computational models, we examine how enzymatic reactions on an underlying surface can be harnessed to direct the motion and organization of reagent-laden microcapsules in a fluid-filled microchannel. In the presence of appropriate reagents, surface-bound enzymes can act as pumps, which drive large-scale fluid flows. When the reagents diffuse through the capsules' porous shells, they can react with enzymatic sites on the bottom surface. The ensuing reaction generates fluid density variations, which result in fluid flows. These flows carry the suspended microcapsules and drive them to aggregate into "colonies" on and near the enzyme-covered sites. This aggregation continues until the reagent has been depleted and the convection stops. We show that the shape of the assembled colonies can be tailored by patterning the distribution of enzymes on the surface. This fundamental physicochemical mechanism could have played a role in the self-organization of early biological cells (protocells) and can be used to regulate the autonomous motion and targeted delivery of microcarriers in microfluidic devices.

  9. 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.

  10. A review of modelling the interaction between natural organic matter and metal cations

    International Nuclear Information System (INIS)

    Falck, W.E.

    1989-01-01

    This report reviews techniques available to model the interaction between natural organic matter (mainly fulvic and humic acids) and metal cations and protons. A comprehensive overview over the properties of natural organic matter is given and experimental techniques are presented briefly. Two major concepts of modelling have been identified: discrete ligand models and continuous distribution model. Different modelling approaches like Discrete Ligand Models (s.s.), Random-Structure Model, Affinity Spectra, Statistical Distribution Models, Continuous Stability Function Models and surface sorption models and their advantages/disadvantages are discussed. (author)

  11. On the influence of the exposure model on organ doses

    International Nuclear Information System (INIS)

    Drexler, G.; Eckerl, H.

    1988-01-01

    Based on the design characteristics of the MIRD-V phantom, two sex-specific adult phantoms, ADAM and EVA were introduced especially for the calculation of organ doses resulting from external irradiation. Although the body characteristics of all the phantoms are in good agreement with those of the reference man and woman, they have some disadvantages related to the location and shape of organs and the form of the whole body. To overcome these disadvantages related to the location and shape of organs and form of the whole body. To overcome these disadvantages related to the location and shape of organs and the form of the whole body. To overcome these disadvantages and to obtain more realistic phantoms, a technique based on computer tomographic data (voxel-phantom) was developed. This technique allows any physical phantom or real body to be converted into computer files. The improvements are of special importance with regard to the skeleton, because a better modeling of the bone surfaces and separation of hard bone and bone marrow can be achieved. For photon irradiation, the sensitivity of the model on organ doses or the effective dose equivalent is important for operational radiation protection

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

    International Nuclear Information System (INIS)

    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. (fundamental areas of phenomenology(including applications))

  13. Surface response model for quasielastic scattering

    International Nuclear Information System (INIS)

    Esbensen, H.

    1987-01-01

    The description of nucleon-nucleus inelastic scattering in terms of single-scattering has been very successful at intermediate energies. Nuclear structure is the most dominant feature at low excitations and forward scattering, and the Distorted Wave Impulse Approximation (DWIA) has been the most useful technique to extract structure information. The conventional DWIA has also been applied to quasielastic scattering. However, this method is very time-consuming at large scattering angles, since many different excitations of different multipolarities contribute to the inelastic cross section. It has therefore been useful to develop an approximate treatment that contains the main physics of quasielastic scattering. In the following the author will try to establish the connection between the DWIA and the much simpler Surface Response Model. The author will give a short description of the Random Phase Approximation that is used to calculate the nuclear response, and illustrate the spin-isospin dependence of the nucleon-nucleon t-matrix interaction, which is used to generate the excitations of the target nucleus. Finally, some of the applications of the surface response model to (p,p'), (p,n) and ( 3 H,t) reactions are reviewed. 19 refs., 5 figs

  14. 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

  15. 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...

  16. Spiraling Edge: Fast Surface Reconstruction from Partially Organized Sample Points

    Energy Technology Data Exchange (ETDEWEB)

    Angel, E.; Crossno, P.

    1999-01-06

    Many applications produce three-dimensional points that must be further processed to generate a surface. Surface reconstruction algorithms that start with a set of unorganized points are extremely time-consuming. Often, however, points are generated such that there is additional information available to the reconstruction algorithm. We present a specialized algorithm for surface reconstruction that is three orders of magnitude faster than algorithms for the general case. In addition to sample point locations, our algorithm starts with normal information and knowledge of each point's neighbors. Our algorithm produces a localized approximation to the surface by creating a star-shaped triangulation between a point and a subset of its nearest neighbors. This surface patch is extended by locally triangulating each of the points along the edge of the patch. As each edge point is triangulated, it is removed from the edge and new edge points along the patch's edge are inserted in its place. The updated edge spirals out over the surface until the edge encounters a surface boundary and stops growing in that direction, or until the edge reduces to a small hole that fills itself in.

  17. Spiraling Edge: Fast Surface Reconstruction from Partially Organized Sample Points

    Energy Technology Data Exchange (ETDEWEB)

    Angel, Edward; Crossno, Patricia

    1999-07-12

    Many applications produce three-dimensional points that must be further processed to generate a surface. Surface reconstruction algorithms that start with a set of unorganized points are extremely time-consuming. Sometimes, however, points are generated such that there is additional information available to the reconstruction algorithm. We present Spiraling Edge, a specialized algorithm for surface reconstruction that is three orders of magnitude faster than algorithms for the general case. In addition to sample point locations, our algorithm starts with normal information and knowledge of each point's neighbors. Our algorithm produces a localized approximation to the surface by creating a star-shaped triangulation between a point and a subset of its nearest neighbors. This surface patch is extended by locally triangulating each of the points along the edge of the patch. As each edge point is triangulated, it is removed from the edge and new edge points along the patch's edge are inserted in its place. The updated edge spirals out over the surface until the edge encounters a surface boundary and stops growing in that direction, or until the edge reduces to a small hole that is filled by the final triangle.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. Modeling global persistent organic chemicals in clouds

    Science.gov (United States)

    Mao, Xiaoxuan; Gao, Hong; Huang, Tao; Zhang, Lisheng; Ma, Jianmin

    2014-10-01

    A cloud model was implemented in a global atmospheric transport model to simulate cloud liquid water content and quantify the influence of clouds on gas/aqueous phase partitioning of persistent organic chemicals (POCs). Partitioning fractions of gas/aqueous and particle phases in clouds for three POCs α-hexachlorocyclohexane (α-HCH), polychlorinated biphenyl-28 (PCB-28), and PCB-138 in a cloudy atmosphere were estimated. Results show that the partition fraction of these selected chemicals depend on cloud liquid water content (LWC) and air temperature. We calculated global distribution of water droplet/ice particle-air partitioning coefficients of the three chemicals in clouds. The partition fractions at selected model grids in the Northern Hemisphere show that α-HCH, a hydrophilic chemical, is sorbed strongly onto cloud water droplets. The computed partition fractions at four selected model grids show that α-HCH tends to be sorbed onto clouds over land (source region) from summer to early fall, and over ocean from late spring to early fall. 20-60% of α-HCH is able to be sorbed to cloud waters over mid-latitude oceans during summer days. PCB-138, one of hydrophobic POCs, on the other hand, tends to be sorbed to particles in the atmosphere subject to air temperature. We also show that, on seasonal or annual average, 10-20% of averaged PCB-28 over the Northern Hemisphere could be sorbed onto clouds, leading to reduction of its gas-phase concentration in the atmosphere.

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

    Science.gov (United States)

    Tecon, Robin; Or, Dani

    2017-03-06

    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.

  4. 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

  5. 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.

  6. 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.

  7. A model investigation of annual surface ultraviolet radiation in Iran

    International Nuclear Information System (INIS)

    Sabziparvar, A.-A.

    2003-01-01

    In recent years, there has been some concern regarding solar ultraviolet (UV) radiation received at the earth,s surface because of its biological hazards affecting living organisms. Although the geographical distribution of ground-based UV network is relatively good in some continents,but over Asia, the number of UV instruments are not sufficient for meteorological and biological purposes. Iran, as an Asian country, is also suffering from the lack of UV monitoring network with the exception of one ground-based UV spectrophotometer site (Brower III) at Esfahan. Using a complex radiative transfer model and various meteorological data (for 8 years) such as total column ozone, cloudiness, surface albedo, surface air pressure, relative humidity, visibility and daily total solar radiation (TSR), the geographical distribution of annual integrated biological surface UV irradiances such as UVB, erythema and cataracts are calculated. The comparison is made for cloud-free and all-sky conditions for eight selected cities distributed from the southern tip of the country (25 N-60 E) to the northern border (39 N-48 E). It is shown that the difference between the annual UV at south and north in all-sky condition is larger than the differences in cloud-free condition. The ratio of some biological UV irradiances at southern cities to the same component at northern cities shows a factor of two and more which is quite significant. The possible reasons which might cause such differences are discussed

  8. Surface enhanced Raman spectra of the organic nonlinear optic ...

    Indian Academy of Sciences (India)

    Wintec

    Institute of Chemistry, University of Opole, Olesksa 48 45-052 Opole, Poland. 1. Present Address: Department of Physics, V.P.S.H.S.S. for ... co-ordination chemistry. Surface-enhanced Raman scattering (SERS), using .... numbers were calculated using analytic second de- rivatives to confirm the convergence to minima on.

  9. 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 ph...

  10. Surface enhanced Raman spectra of the organic nonlinear optic ...

    Indian Academy of Sciences (India)

    Wintec

    Institute of Chemistry, University of Opole, Olesksa 48 45-052 Opole, Poland. 1. Present Address: Department of ... The surface geometry of methyl 3-(4-methoxy phenyl)prop-2-enoate molecule was studied by analysis of the SERS spectra .... Harmonic vibrational wave numbers were calculated using analytic second de-.

  11. Ecotoxicological modelling of cosmetics for aquatic organisms: A QSTR approach.

    Science.gov (United States)

    Khan, K; Roy, K

    2017-07-01

    In this study, externally validated quantitative structure-toxicity relationship (QSTR) models were developed for toxicity of cosmetic ingredients on three different ecotoxicologically relevant organisms, namely Pseudokirchneriella subcapitata, Daphnia magna and Pimephales promelas following the OECD guidelines. The final models were developed by partial least squares (PLS) regression technique, which is more robust than multiple linear regression. The obtained model for P. subcapitata shows that molecular size and complexity have significant impacts on the toxicity of cosmetics. In case of P. promelas and D. magna, we found that the largest contribution to the toxicity was shown by hydrophobicity and van der Waals surface area, respectively. All models were validated using both internal and test compounds employing multiple strategies. For each QSTR model, applicability domain studies were also performed using the "Distance to Model in X-space" method. A comparison was made with the ECOSAR predictions in order to prove the good predictive performances of our developed models. Finally, individual models were applied to predict toxicity for an external set of 596 personal care products having no experimental data for at least one of the endpoints, and the compounds were ranked based on a decreasing order of toxicity using a scaling approach.

  12. 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

  13. Surface system Forsmark. Site descriptive modelling SDM-Site Forsmark

    International Nuclear Information System (INIS)

    Lindborg, Tobias

    2008-12-01

    assessment is provided with a tool to predict how and where radionuclides are transported and accumulated in the landscape, making it possible to calculate potential doses to humans and other biota for the specific site. In the terrestrial landscape at Forsmark, many of the vegetation types are sinks for organic matter. The largest sink is the vegetation itself, but also the soil accumulates organic material, although in smaller quantities. The exception is the wetlands that are of significant importance for accumulation of organic matter and other elements, such as phosphorus, in the soil organic pool. In particular, the reed-dominated wetlands surrounding many of the lakes accumulate large amounts of organic matter and associated elements. The most important inflow of elements to lakes is via water from the terrestrial areas. The larger lakes at Forsmark are, similar to the wetlands, important sites for accumulation of organic matter and many other elements, whereas some of the smaller lakes probably function more as flow-through systems. Transport from land, lakes and streams gives only a minor contribution of organic matter to the marine ecosystem. The major fluxes of organic matter in the marine ecosystem are instead governed by advective water fluxes. The resulting description of dominating pools and fluxes in the different ecosystems makes it possible to assess the relative importance of different processes for the transport and accumulation of various elements and substances, including radionuclides, within and between ecosystems. This description constitutes, together with the site-specific quantifications of important properties and processes in different parts of the surface system presented in this report and in a number of discipline-specific background reports, a comprehensive basis for the modelling of radioactive dose to humans and to other biota in the safety assessment

  14. Multivariate analysis of attachment of biofouling organisms in response to material surface characteristics.

    Science.gov (United States)

    Gatley-Montross, Caitlyn M; Finlay, John A; Aldred, Nick; Cassady, Harrison; Destino, Joel F; Orihuela, Beatriz; Hickner, Michael A; Clare, Anthony S; Rittschof, Daniel; Holm, Eric R; Detty, Michael R

    2017-12-29

    Multivariate analyses were used to investigate the influence of selected surface properties (Owens-Wendt surface energy and its dispersive and polar components, static water contact angle, conceptual sign of the surface charge, zeta potentials) on the attachment patterns of five biofouling organisms (Amphibalanus amphitrite, Amphibalanus improvisus, Bugula neritina, Ulva linza, and Navicula incerta) to better understand what surface properties drive attachment across multiple fouling organisms. A library of ten xerogel coatings and a glass standard provided a range of values for the selected surface properties to compare to biofouling attachment patterns. Results from the surface characterization and biological assays were analyzed separately and in combination using multivariate statistical methods. Principal coordinate analysis of the surface property characterization and the biological assays resulted in different groupings of the xerogel coatings. In particular, the biofouling organisms were able to distinguish four coatings that were not distinguishable by the surface properties of this study. The authors used canonical analysis of principal coordinates (CAP) to identify surface properties governing attachment across all five biofouling species. The CAP pointed to surface energy and surface charge as important drivers of patterns in biological attachment, but also suggested that differentiation of the surfaces was influenced to a comparable or greater extent by the dispersive component of surface energy.

  15. 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

  16. Mapping model behaviour using Self-Organizing Maps

    Directory of Open Access Journals (Sweden)

    M. Herbst

    2009-03-01

    Full Text Available Hydrological model evaluation and identification essentially involves extracting and processing information from model time series. However, the type of information extracted by statistical measures has only very limited meaning because it does not relate to the hydrological context of the data. To overcome this inadequacy we exploit the diagnostic evaluation concept of Signature Indices, in which model performance is measured using theoretically relevant characteristics of system behaviour. In our study, a Self-Organizing Map (SOM is used to process the Signatures extracted from Monte-Carlo simulations generated by the distributed conceptual watershed model NASIM. The SOM creates a hydrologically interpretable mapping of overall model behaviour, which immediately reveals deficits and trade-offs in the ability of the model to represent the different functional behaviours of the watershed. Further, it facilitates interpretation of the hydrological functions of the model parameters and provides preliminary information regarding their sensitivities. Most notably, we use this mapping to identify the set of model realizations (among the Monte-Carlo data that most closely approximate the observed discharge time series in terms of the hydrologically relevant characteristics, and to confine the parameter space accordingly. Our results suggest that Signature Index based SOMs could potentially serve as tools for decision makers inasmuch as model realizations with specific Signature properties can be selected according to the purpose of the model application. Moreover, given that the approach helps to represent and analyze multi-dimensional distributions, it could be used to form the basis of an optimization framework that uses SOMs to characterize the model performance response surface. As such it provides a powerful and useful way to conduct model identification and model uncertainty analyses.

  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. RIPPLE: A new model for incompressible flows with free surfaces

    Science.gov (United States)

    Kothe, D. B.; Mjolsness, R. C.

    1991-09-01

    A new free surface flow model, RIPPLE, is summarized. RIPPLE obtains finite difference solutions for incompressible flow problems having strong surface tension forces at free surfaces of arbitrarily complex topology. The key innovation is the Continuum Surface Force (CSF) model which represents surface tension as a (strongly) localized volume force. Other features include a high-order momentum advection model, a volume-of-fluid free surface treatment, and an efficient two-step projection solution method. RIPPLE'S unique capabilities are illustrated with two example problems: low-gravity jet-induced tank flow, and the collision and coalescence of two cylindrical rods.

  19. RIPPLE - A new model for incompressible flows with free surfaces

    Science.gov (United States)

    Kothe, D. B.; Mjolsness, R. C.

    1991-09-01

    A new free surface flow model, RIPPLE, is summarized. RIPPLE obtains finite difference solutions for incompressible flow problems having strong surface tension forces at free surfaces of arbitrarily complex topology. The key innovation is the continuum surface force model which represents surface tension as a (strongly) localized volume force. Other features include a higher-order momentum advection model, a volume-of-fluid free surface treatment, and an efficient two-step projection solution method. RIPPLE's unique capabilities are illustrated with two example problems: low-gravity jet-induced tank flow, and the collision and coalescence of two cylindrical rods.

  20. The microscopic origin of self-organized nanostripe pattern formation on an electropolished aluminium surface

    International Nuclear Information System (INIS)

    Sarkar, Jaya; Basumallick, A; Khan, Gobinda Gopal

    2009-01-01

    By correlating the experimental evidence obtained from atomic force microscopy, conventional x-ray diffraction, and a surface sensitive modified x-ray diffraction technique with the results of density functional theory based computations, we demonstrate that self-organized nanostripe patterns formed on the electropolished surface of aluminium originate as a consequence of relaxation and reconstruction of the new surfaces exposed and textural changes at the surface caused by the dissolution during polishing.

  1. 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

  2. A computational investigation of adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system

    Science.gov (United States)

    Asaduzzaman, A. M.; Zega, T. J.; Laref, Slimane; Runge, K.; Deymier, P. A.; Muralidharan, Krishna

    2014-12-01

    The adsorption of simple organic compounds onto minerals that are known to occur in the early solar nebula such as olivine, spinel and water-ice, is examined using first-principles density functional theory. The calculations show that electron-rich organics and organics containing cyanide, amine and carboxylic functional groups can strongly bind to low-index surfaces of olivine and spinel. Based on the surface coverage as obtained from these calculations, it can be inferred that an estimated amount of 1013 kg of organics could have been delivered to early Earth via direct adsorption mechanisms, thereby providing an endogenous source of planetary organics. In addition, adsorption of organic compounds on magnesite, a carbonate phase believed to have formed via aqueous processes on asteroidal bodies, is also studied. The adsorption behavior of the organics is observed to be similar in both cases, i.e., for minerals that formed during the earliest stages of nebular evolution through condensation (spinel and olivine) or other processes and for those that formed via hydration processes on asteroidal bodies (magnesite). These results suggest that direct incorporation via adsorption is an important delivery mechanism of organics to both asteroidal bodies and terrestrial planets.

  3. Comment on 'Modelling of surface energies of elemental crystals'

    International Nuclear Information System (INIS)

    Li Jinping; Luo Xiaoguang; Hu Ping; Dong Shanliang

    2009-01-01

    Jiang et al (2004 J. Phys.: Condens. Matter 16 521) present a model based on the traditional broken-bond model for predicting surface energies of elemental crystals. It is found that bias errors can be produced in calculating the coordination numbers of surface atoms, especially in the prediction of high-Miller-index surface energies. (comment)

  4. Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions.

    Science.gov (United States)

    Khayet, Mohamed; Fernández, Victoria

    2012-11-14

    Most aerial plant parts are covered with a hydrophobic lipid-rich cuticle, which is the interface between the plant organs and the surrounding environment. Plant surfaces may have a high degree of hydrophobicity because of the combined effects of surface chemistry and roughness. The physical and chemical complexity of the plant cuticle limits the development of models that explain its internal structure and interactions with surface-applied agrochemicals. In this article we introduce a thermodynamic method for estimating the solubilities of model plant surface constituents and relating them to the effects of agrochemicals. Following the van Krevelen and Hoftyzer method, we calculated the solubility parameters of three model plant species and eight compounds that differ in hydrophobicity and polarity. In addition, intact tissues were examined by scanning electron microscopy and the surface free energy, polarity, solubility parameter and work of adhesion of each were calculated from contact angle measurements of three liquids with different polarities. By comparing the affinities between plant surface constituents and agrochemicals derived from (a) theoretical calculations and (b) contact angle measurements we were able to distinguish the physical effect of surface roughness from the effect of the chemical nature of the epicuticular waxes. A solubility parameter model for plant surfaces is proposed on the basis of an increasing gradient from the cuticular surface towards the underlying cell wall. The procedure enabled us to predict the interactions among agrochemicals, plant surfaces, and cuticular and cell wall components, and promises to be a useful tool for improving our understanding of biological surface interactions.

  5. Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions

    Science.gov (United States)

    2012-01-01

    Background Most aerial plant parts are covered with a hydrophobic lipid-rich cuticle, which is the interface between the plant organs and the surrounding environment. Plant surfaces may have a high degree of hydrophobicity because of the combined effects of surface chemistry and roughness. The physical and chemical complexity of the plant cuticle limits the development of models that explain its internal structure and interactions with surface-applied agrochemicals. In this article we introduce a thermodynamic method for estimating the solubilities of model plant surface constituents and relating them to the effects of agrochemicals. Results Following the van Krevelen and Hoftyzer method, we calculated the solubility parameters of three model plant species and eight compounds that differ in hydrophobicity and polarity. In addition, intact tissues were examined by scanning electron microscopy and the surface free energy, polarity, solubility parameter and work of adhesion of each were calculated from contact angle measurements of three liquids with different polarities. By comparing the affinities between plant surface constituents and agrochemicals derived from (a) theoretical calculations and (b) contact angle measurements we were able to distinguish the physical effect of surface roughness from the effect of the chemical nature of the epicuticular waxes. A solubility parameter model for plant surfaces is proposed on the basis of an increasing gradient from the cuticular surface towards the underlying cell wall. Conclusions The procedure enabled us to predict the interactions among agrochemicals, plant surfaces, and cuticular and cell wall components, and promises to be a useful tool for improving our understanding of biological surface interactions. PMID:23151272

  6. 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...... agricultural sector and each secondary food industry has been split into two separate industries: one producing organic products, the other producing conventional products. The substitution nests in private consumption have also been altered to emphasise the pair wise substitution between organic...... and conventional products. One of the most important regulations regarding organic production concerns the conversion period, that is the period where the farmer starts to use organic production methods until the farmland and the production are considered organic. Currently organic production methods have...

  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. 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

    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......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...

  9. Explore the Spatial-Temporal Interrelation between Groundwater and Surface Water by Self-Organizing Map

    Science.gov (United States)

    Chen, I. T.; Chang, L. C.; Chang, F. J.

    2016-12-01

    Groundwater is one of important water resources in Taiwan. Due to the indirect impacts of changes in rainfall characteristics and geomorphological limitation on groundwater recharge, it is imperative to investigate the variation of groundwater resources for making effective management strategies on groundwater resources. This study investigated the spatio-temporal interactive mechanism between surface water and groundwater over the whole river basin by using the self-organizing map (SOM). The Gaoping River basin in Taiwan is the study case and its long-term regional data sets are used for analysis. By applying the self-organizing map (SOM) technology, the variation of groundwater level and topology distribution characteristics can distinctly appear in temporal and spatial way. The results showed: (1) The trend of groundwater movement is from the east area to the west area. In the east area, the groundwater easily recharged from precipitation and discharged to streams since its high permeability is high. There are different types of water movement in the four aquifers. (2) In the second and third aquifers, the seasonal variations of groundwater are larger than others. (3) The spatio-temporal variations of surface water and groundwater were nicely classified by using the SOM model. The level variations of spatial distribution and seasonal variations have been comprehensively linked, which visually displayed topology characteristics of each classification of groundwater level.

  10. Organic Molecules On the Surfaces of Iapetus and Phoebe

    Science.gov (United States)

    Pendleton, Yvonne J.; Dalle Ore, Cristina M.; Clark, Roger N.; Cruikshank, Dale P.

    2017-01-01

    Absorption bands of both aliphatic and aromatic organic molecules are found in the reflectance spectra of Saturn satellites Iapetus, Phoebe, and Hyperion obtained with the Cassini Visible-Infrared Mapping Spectrometer (VIMS). The VIMS data do not fully resolve the individual bands of C-H functional groups specific to particular molecules, but instead show absorption envelopes representing blended clusters of the bands of aromatic (approximately 3.28 microns) and aliphatic (approximately 3.4 microns) hydrocarbons known in spectra of interstellar dust. In Cruikshank et al. (2014), we matched components of the unresolved hydrocarbon band envelopes with clusters of bands of a range of functional groups in specific types of organic compounds (e.g., normal and N-substituted polycyclic aromatic hydrocarbons, olefins, cycloalkanes, and molecules with lone-pair interactions of N and O with CH3+). In the work reported here, we revisit the spectra of Iapetus and Phoebe using VIMS data processed with improved radiometric and wavelength calibration (denoted RC19). The band envelopes of both aromatic and aliphatic hydrocarbons are now more clearly defined, corroborating the provisional assignment of specific classes of molecules in Cruikshank et al. 2014, but permitting a more reliable quantitative assessment of the relative contributions of those classes, and a revision to the earlier estimate of the ratio of the abundances of aromatic to aliphatic molecules.

  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. Surface and near-surface hydrological model of Olkiluoto island

    International Nuclear Information System (INIS)

    Karvonen, T.

    2008-04-01

    The aim of the study was to develop a 3D-model that calculates the overall water balance components of Olkiluoto Island in the present-day condition utilizing the existing extensive data sets available. The model links the unsaturated and saturated soil water in the overburden and groundwater in bedrock to a continuous pressure system. The parameterization of land use and vegetation was done in such a way that the model can later on be used for description of the past evolution of the overburden hydrology at the site and overburden's hydrological evolution in the future. Measured groundwater level in overburden tubes, pressure heads in shallow bedrock holes, snow depth, soil temperature, frost depth and discharge measurements were used in assessing the performance of the models in the calibration period (01.05.2001- 31.12.2005). Computed groundwater level variation can be characterized by variables ΔH MEAS and ΔH COMP , which are the difference between maximum and minimum measured and computed groundwater level value during the calibration period. Average ΔH MEAS for all tubes located in fine-textured till soil was 1.99 m and the corresponding computed value ΔH COMP was 1.83 m. Average ΔH MEAS for all tubes located in sandy till soil was 2.12 m and the corresponding computed value ΔH COMP was 1.93 m. The computed results indicate that in future studies it is necessary to divide the two most important soil types into several subclasses. In the present study the uncertainty and sensitivity analysis was carried out through a parameter uncertainty framework known as GLUE. According to the uncertainty analysis the average yearly runoff was around 175 mm a -1 and 50 % confidence limits were 155 and 195 mm a -1 . Measured average yearly runoff during the calibration period was 190 mm a -1 . Average yearly evapotranspiration estimate was 310 mm a -1 and the 50 % confidence limits were 290 and 330 mm a -1 . Average value for recharge through the bedrock system was 1

  13. 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...

  14. Modeling sea-surface temperature and its variability

    Science.gov (United States)

    Sarachik, E. S.

    1985-01-01

    A brief review is presented of the temporal scales of sea surface temperature variability. Progress in modeling sea surface temperature, and remaining obstacles to the understanding of the variability is discussed.

  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. Surface characterisation and functionalisation of indium tin oxide anodes for improvement of charge injection in organic light emitting diodes

    International Nuclear Information System (INIS)

    Davenas, J.; Besbes, S.; Abderrahmen, A.; Jaffrezic, N.; Ben Ouada, H.

    2008-01-01

    Wettability studies have been performed to probe the surface properties of ITO substrates, aimed to be used as hole injecting electrode in OLEDs. The elimination of organic contaminants upon the cleaning treatment (ultrasonic bath in organic solvents) leads to an increase of the free energy of the ITO surface becoming hydrophilic. The surface energy components calculated from the Van Oss model show the appearance of a basic component upon the cleaning treatment. A thermal treatment at 100 deg. C for 3 h leads to a decrease of the surface free energy due to surface dehydration. These properties are attributed to the hydroxides formed at the ITO surface inducing improved adhesion at the ITO/polymer interface. The ITO surfaces have been functionalised with a chloroethylphosphonic acid mono-layer to increase their stability. The appearance of an acid-base component leads to a dipolar character of the ITO surface. The formation of a compact layer of a spin coated poly(phenylenevinylene) derivative induces the shielding of the ITO basic character. The weakening of the near infrared absorption associated to ITO free carriers confirms the formation of a dipole layer at the interface with the molecular layer in contact with ITO. Improved injection properties, shown by the current/voltage characteristics, result from the interface modifications

  17. Varifocal mirror display of organ surfaces from CT scans

    International Nuclear Information System (INIS)

    Pizer, S.M.; Fuchs, H.; Bloomberg, S.H.; Li Ching Tsai; Heinz, E.R.

    1982-01-01

    A means will be presented of constructing a powerful varifocal mirror 3D display system with limited cost based on an ordinary color video digital display system. The importance of dynamic interactive control of the display of these images will be discussed; in particular, the design and usefulness of a method allowing real-time user-controlled motion of the 3D object being displayed will be discussed. Also, an effective method will be described of presenting images made of surfaces by the straightforward, automatic calculation of 3D edge strength, the ordering of the resulting voxels by edge strength, and the 3D grey-scale display of the top voxels on this ordered list. The application of these ideas to the 3D display of the intimal wall of the region of bifurcation of the carotid artery from 12-24 CT scans of the neck will be discussed

  18. Surfaces foliated by planar geodesics: a model forcurved wood design

    DEFF Research Database (Denmark)

    Brander, David; Gravesen, Jens

    2017-01-01

    Surfaces foliated by planar geodesics are a natural model for surfaces made from wood strips. We outline how to construct all solutions, and produce non-trivial examples, such as a wood-strip Klein bottle......Surfaces foliated by planar geodesics are a natural model for surfaces made from wood strips. We outline how to construct all solutions, and produce non-trivial examples, such as a wood-strip Klein bottle...

  19. Modelling and simulation of surface water waves

    NARCIS (Netherlands)

    van Groesen, Embrecht W.C.; Westhuis, J.H.

    2002-01-01

    The evolution of waves on the surface of a layer of fluid is governed by non-linear effects from surface deformations and dispersive effects from the interaction with the interior fluid motion. Several simulation tools are described in this paper and compared with real life experiments in large

  20. 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.

  1. 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.

  2. Development of corresponding states model for estimation of the surface tension of chemical compounds

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Eslamimanesh, Ali; Sattari, Mehdi

    2013-01-01

    The gene expression programming (GEP) strategy is applied for presenting two corresponding states models to represent/predict the surface tension of about 1,700 compounds (mostly organic) from 75 chemical families at various temperatures collected from the DIPPR 801 database. The models parameter...

  3. Impact of catchment geophysical characteristics and climate on the regional variability of dissolved organic carbon (DOC) in surface water.

    Science.gov (United States)

    Cool, Geneviève; Lebel, Alexandre; Sadiq, Rehan; Rodriguez, Manuel J

    2014-08-15

    Dissolved organic carbon (DOC) is a recognized indicator of natural organic matter (NOM) in surface waters. The aim of this paper is twofold: to evaluate the impact of geophysical characteristics, climate and ecological zones on DOC concentrations in surface waters and, to develop a statistical model to estimate the regional variability of these concentrations. In this study, multilevel statistical analysis was used to achieve three specific objectives: (1) evaluate the influence of climate and geophysical characteristics on DOC concentrations in surface waters; (2) compare the influence of geophysical characteristics and ecological zones on DOC concentrations in surface waters; and (3) develop a model to estimate the most accurate DOC concentrations in surface waters. The case study involved 115 catchments from surface waters in the Province of Quebec, Canada. Results showed that mean temperatures recorded 60 days prior to sampling, total precipitation 10 days prior to sampling and percentages of wetlands, coniferous forests and mixed forests have a significant positive influence on DOC concentrations in surface waters. The catchment mean slope had a significant negative influence on DOC concentrations in surface waters. Water type (lake or river) and deciduous forest variables were not significant. The ecological zones had a significant influence on DOC concentrations. However, geophysical characteristics (wetlands, forests and slope) estimated DOC concentrations more accurately. A model describing the variability of DOC concentrations was developed and can be used, in future research, for estimating DBPs in drinking water as well evaluating the impact of climate change on the quality of surface waters and drinking water. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Organic polar pollutants in surface waters of inland seas.

    Science.gov (United States)

    Orlikowska, Anna; Fisch, Kathrin; Schulz-Bull, Detlef E

    2015-12-30

    Available data about contamination by polar substances are mostly reported for rivers and near-shore waters and only limited studies exists about their occurrence in marine waters. We present concentrations and distribution of several polar pesticides and UV-filters in surface waters of three inland seas, the Baltic, Black and Mediterranean Sea. Many of the investigated compounds were below detection limits, however, those found in off-shore waters raise a concern about their persistence and possible adverse effect on the ecosystem. Despite a longstanding EU-wide ban we were able to detect atrazine in the Mediterranean and the Baltic Sea. Concentrations in the Black Sea were substantially higher. Runoff from agricultural and urban areas was the main transport route to marine ecosystems for investigated compounds, though irgarol in Mediterranean waters was attributed to intense maritime traffic. 2-Phenylbenzimidazole-5-sulfonic acid was the only UV-filter detected in marine waters, while benzophenone-4 was observed in the estuaries. Occurrence of UV-filters was seasonal. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Modelling of energetic molecule-surface interactions

    International Nuclear Information System (INIS)

    Kerford, M.

    2000-09-01

    This thesis contains the results of molecular dynamics simulations of molecule-surface interactions, looking particularly at fullerene molecules and carbon surfaces. Energetic impacts of fullerene molecules on graphite create defect craters. The relationship between the parameters of the impacting molecule and the parameters of the crater axe examined and found to be a function of the energy and velocity of the impacting molecule. Less energetic fullerene molecules can be scattered from a graphite surface and the partitioning of energy after a scattering event is investigated. It is found that a large fraction of the kinetic energy retained after impact is translational energy, with a small fraction of rotational energy and a number of vibrational modes. At impact energies where the surface is not broken and at normal incidence, surface waves axe seen to occur. These waves axe used to develop a method of desorbing molecules from a graphite surface without damage to either the surface or the molecules being desorbed. A number of fullerene molecules are investigated and ways to increase the desorption yield are examined. It is found that this is a successful technique for desorbing large numbers of intact molecules from graphite. This technique could be used for desorbing intact molecules into a gas phase for mass spectrometric analysis. (author)

  6. 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.

  7. Evaporation behaviour of different organic effluents from open surfaces.

    Science.gov (United States)

    Jhorar, B S; Malik, R S

    1993-01-01

    Production of large quantities of effluents from different industrial units and the problems of their disposal necessitated this evaporation study. The evaporation of water, sewage water, oil refinery effluent, papermill effluent and liquor distillery effluent was observed in glass beakers when placed (i) in an oven at 60 degrees C and (ii) in screen house for 30 days, by periodically weighing of the beakers. In other experiments, the effect of increasing the frequency of stirring on increasing the evaporation efficiency of the liquor distillery effluent (ELD) was examined in detail. All of the organic effluents except ELD had similar evaporation behaviours as water, but formation of a self-forming film caused the evaporation of ELD to be considerably lower. Resistance to evaporation caused by this film was found to be a decreasing function of the frequency of stirring. This study has a bearing on improving the efficiency of evaporation lagoons, and three stirrings in a day with a manually drawn stirrer in a full-scale lagoon are proposed as a practical and economically viable technique to save 44% of lagoon land in arid and semi-arid regions of the world.

  8. Organic polyaromatic hydrocarbons as sensitizing model dyes for semiconductor nanoparticles.

    Science.gov (United States)

    Zhang, Yongyi; Galoppini, Elena

    2010-04-26

    The study of interfacial charge-transfer processes (sensitization) of a dye bound to large-bandgap nanostructured metal oxide semiconductors, including TiO(2), ZnO, and SnO(2), is continuing to attract interest in various areas of renewable energy, especially for the development of dye-sensitized solar cells (DSSCs). The scope of this Review is to describe how selected model sensitizers prepared from organic polyaromatic hydrocarbons have been used over the past 15 years to elucidate, through a variety of techniques, fundamental aspects of heterogeneous charge transfer at the surface of a semiconductor. This Review does not focus on the most recent or efficient dyes, but rather on how model dyes prepared from aromatic hydrocarbons have been used, over time, in key fundamental studies of heterogeneous charge transfer. In particular, we describe model chromophores prepared from anthracene, pyrene, perylene, and azulene. As the level of complexity of the model dye-bridge-anchor group compounds has increased, the understanding of some aspects of very complex charge transfer events has improved. The knowledge acquired from the study of the described model dyes is of importance not only for DSSC development but also to other fields of science for which electronic processes at the molecule/semiconductor interface are relevant.

  9. Organization model and formalized description of nuclear enterprise information system

    International Nuclear Information System (INIS)

    Yuan Feng; Song Yafeng; Li Xudong

    2012-01-01

    Organization model is one of the most important models of Nuclear Enterprise Information System (NEIS). Scientific and reasonable organization model is the prerequisite that NEIS has robustness and extendibility, and is also the foundation of the integration of heterogeneous system. Firstly, the paper describes the conceptual model of the NEIS on ontology chart, which provides a consistent semantic framework of organization. Then it discusses the relations between the concepts in detail. Finally, it gives the formalized description of the organization model of NEIS based on six-tuple array. (authors)

  10. A surface diffuse scattering model for the mobility of electrons in surface charge coupled devices

    International Nuclear Information System (INIS)

    Ionescu, M.

    1977-01-01

    An analytical model for the mobility of electrons in surface charge coupled devices is studied on the basis of the results previously obtained, considering a surface diffuse scattering; the importance of the results obtained for a better understanding of the influence of the fringing field in surface charge coupled devices is discussed. (author)

  11. Surface engineering of ferroelectric polymer for the enhanced electrical performance of organic transistor memory

    Science.gov (United States)

    Kim, Do-Kyung; Lee, Gyu-Jeong; Lee, Jae-Hyun; Kim, Min-Hoi; Bae, Jin-Hyuk

    2018-05-01

    We suggest a viable surface control method to improve the electrical properties of organic nonvolatile memory transistors. For viable surface control, the surface of the ferroelectric insulator in the memory field-effect transistors was modified using a smooth-contact-curing process. For the modification of the ferroelectric polymer, during the curing of the ferroelectric insulators, the smooth surface of a soft elastomer contacts intimately with the ferroelectric surface. This smooth-contact-curing process reduced the surface roughness of the ferroelectric insulator without degrading its ferroelectric properties. The reduced roughness of the ferroelectric insulator increases the mobility of the organic field-effect transistor by approximately eight times, which results in a high memory on–off ratio and a low-voltage reading operation.

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

    Science.gov (United States)

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

    2011-05-07

    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. © The Royal Society of Chemistry 2011

  13. Visible-light attachment of Si-C linked functionalized organic monolayers on silicon surfaces

    NARCIS (Netherlands)

    Smet, de L.C.P.M.; Pukin, A.V.; Sun, Q.Y.; Eves, B.J.; Lopinski, G.P.; Visser, G.M.; Zuilhof, H.; Sudhölter, E.J.R.

    2005-01-01

    Organic monolayers on hydrogen-terminated silicon surfaces were prepared under extremely mild conditions using visible light and analyzed by a variety of surface-sensitive techniques: (angle-resolved) X-ray photoelectron spectroscopy (ARXPS), scanning tunneling microscopy (STM), high-resolution

  14. Simple model of surface roughness for binary collision sputtering simulations

    International Nuclear Information System (INIS)

    Lindsey, Sloan J.; Hobler, Gerhard; Maciążek, Dawid; Postawa, Zbigniew

    2017-01-01

    Highlights: • A simple model of surface roughness is proposed. • Its key feature is a linearly varying target density at the surface. • The model can be used in 1D/2D/3D Monte Carlo binary collision simulations. • The model fits well experimental glancing incidence sputtering yield data. - Abstract: It has been shown that surface roughness can strongly influence the sputtering yield – especially at glancing incidence angles where the inclusion of surface roughness leads to an increase in sputtering yields. In this work, we propose a simple one-parameter model (the “density gradient model”) which imitates surface roughness effects. In the model, the target’s atomic density is assumed to vary linearly between the actual material density and zero. The layer width is the sole model parameter. The model has been implemented in the binary collision simulator IMSIL and has been evaluated against various geometric surface models for 5 keV Ga ions impinging an amorphous Si target. To aid the construction of a realistic rough surface topography, we have performed MD simulations of sequential 5 keV Ga impacts on an initially crystalline Si target. We show that our new model effectively reproduces the sputtering yield, with only minor variations in the energy and angular distributions of sputtered particles. The success of the density gradient model is attributed to a reduction of the reflection coefficient – leading to increased sputtering yields, similar in effect to surface roughness.

  15. Surface system Forsmark. Site descriptive modelling SDM-Site Forsmark

    Energy Technology Data Exchange (ETDEWEB)

    Lindborg, Tobias (ed.)

    2008-12-15

    SKB has undertaken site characterization of two different areas, Forsmark and Laxemar-Simpevarp, in order to find a suitable location for a geological repository for spent nuclear fuel. This report focuses on the site descriptive modelling of the surface system at Forsmark. The characterization of the surface system at the site was primarily made by identifying and describing important properties in different parts of the surface system, properties concerning e.g. hydrology and climate, Quaternary deposits and soils, hydrochemistry, vegetation, ecosystem functions, but also current and historical land use. The report presents available input data, methodology for data evaluation and modelling, and resulting models for each of the different disciplines. Results from the modelling of the surface system are also integrated with results from modelling of the deep bedrock system. The Forsmark site is located within the municipality of Oesthammar, about 120 km north of Stockholm. The investigated area is located along the shoreline of Oeregrundsgrepen, a funnel-shaped bay of the Baltic Sea. The area is characterized by small-scale topographic variations and is almost entirely located at altitudes lower than 20 metres above sea level. The Quaternary deposits in the area are dominated by till, characterized by a rich content of calcite which was transported by the glacier ice to the area from the sedimentary bedrock of Gaevlebukten about 100 km north of Forsmark. As a result, the surface waters and shallow groundwater at Forsmark are characterized by high pH values and high concentrations of certain major constituents, especially calcium and bicarbonate. The annual precipitation and runoff are 560 and 150 mm, respectively. The lakes are small and shallow, with mean and maximum depths ranging from approximately 0.1 to 1 m and 0.4 to 2 m. Sea water flows into the most low-lying lakes during events giving rise to very high sea levels. Wetlands are frequent and cover 25 to 35

  16. A Multiagent Modeling Environment for Simulating Work Practice in Organizations

    Science.gov (United States)

    Sierhuis, Maarten; Clancey, William J.; vanHoof, Ron

    2004-01-01

    In this paper we position Brahms as a tool for simulating organizational processes. Brahms is a modeling and simulation environment for analyzing human work practice, and for using such models to develop intelligent software agents to support the work practice in organizations. Brahms is the result of more than ten years of research at the Institute for Research on Learning (IRL), NYNEX Science & Technology (the former R&D institute of the Baby Bell telephone company in New York, now Verizon), and for the last six years at NASA Ames Research Center, in the Work Systems Design and Evaluation group, part of the Computational Sciences Division (Code IC). Brahms has been used on more than ten modeling and simulation research projects, and recently has been used as a distributed multiagent development environment for developing work practice support tools for human in-situ science exploration on planetary surfaces, in particular a human mission to Mars. Brahms was originally conceived of as a business process modeling and simulation tool that incorporates the social systems of work, by illuminating how formal process flow descriptions relate to people s actual located activities in the workplace. Our research started in the early nineties as a reaction to experiences with work process modeling and simulation . Although an effective tool for convincing management of the potential cost-savings of the newly designed work processes, the modeling and simulation environment was only able to describe work as a normative workflow. However, the social systems, uncovered in work practices studied by the design team played a significant role in how work actually got done-actual lived work. Multi- tasking, informal assistance and circumstantial work interactions could not easily be represented in a tool with a strict workflow modeling paradigm. In response, we began to develop a tool that would have the benefits of work process modeling and simulation, but be distinctively able to

  17. Mathematical modeling of rainwater runoff over catchment surface ...

    African Journals Online (AJOL)

    Mathematical modeling of rainwater runoff over catchment surface and mass transfer of contaminant incoming to water stream from soil. ... rainwater runoff along the surface catchment taking account the transport of pollution which permeates into the water flow from a porous media of soil at the certain areas of this surface.

  18. Modeling laser-induced periodic surface structures: an electromagnetic approach

    NARCIS (Netherlands)

    Skolski, J.Z.P.

    2014-01-01

    This thesis presents and discusses laser-induced periodic surface structures (LIPSSs), as well as a model explaining their formation. LIPSSs are regular wavy surface structures with dimensions usually in the submicrometer range, which can develop on the surface of many materials exposed to laser

  19. Adsorption of natural organic matter and disinfection byproduct precursors from surface water onto TiO2nanoparticles: pH effects, isotherm modelling and implications for using TiO2for 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 TiO 2 into drinking water treatment processes. The goal of this study was to expand on the current understanding of NOM adsorption on TiO 2 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 TiO 2 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.

  20. 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.

  1. 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

  2. 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

  3. 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....

  4. Sediment Transport Model for a Surface Irrigation System

    OpenAIRE

    Mailapalli, Damodhara R.; Raghuwanshi, Narendra S.; Singh, Rajendra

    2013-01-01

    Controlling irrigation-induced soil erosion is one of the important issues of irrigation management and surface water impairment. Irrigation models are useful in managing the irrigation and the associated ill effects on agricultural environment. In this paper, a physically based surface irrigation model was developed to predict sediment transport in irrigated furrows by integrating an irrigation hydraulic model with a quasi-steady state sediment transport model to predict sediment load in fur...

  5. Towards a Revised Monte Carlo Neutral Particle Surface Interaction Model

    International Nuclear Information System (INIS)

    Stotler, D.P.

    2005-01-01

    The components of the neutral- and plasma-surface interaction model used in the Monte Carlo neutral transport code DEGAS 2 are reviewed. The idealized surfaces and processes handled by that model are inadequate for accurately simulating neutral transport behavior in present day and future fusion devices. We identify some of the physical processes missing from the model, such as mixed materials and implanted hydrogen, and make some suggestions for improving the model

  6. A model of the ideal molecular surface

    Science.gov (United States)

    Henson, Bryan; Smilowitz, Laura

    2014-03-01

    We utilize two manifestations of the phenomena of the quasiliquid phase on the surface of molecular crystals to formulate a universal thermodynamic theory describing the thickness of the layer as a function of the liquid phase activity. We use direct measurements of the liquid thickness as a function of temperature and measurements of the acceleration of thermal decomposition as a function of temperature approaching the melting point to illustrate the mechanism. We show that given the existence of a liquid phase below the melting point the ideal liquid activity is necessarily a fixed function of the free energies of sublimation and vaporization. We use this activity to create a reduced formula for the liquid thickness generally applicable to the molecular surface. We provide a prediction of the mechanism and kinetics of quasiliquid formation and show that the phase exists as a metastable kinetic steady state. We show that to first order the principle controlling feature of the system is the configurational entropy of the liquid/solid interface, rather than the specifics of the surface potential energy. This is analogous to other bulk colligative phenomena such as ideal gas and solution theories, and is thus an ideal, universal formulation of inherent, thermodynamically driven, surface disorder.

  7. Surface aerodynamic temperature modeling over rainfed cotton

    Science.gov (United States)

    Evapotranspiration (ET) or latent heat flux (LE) can be spatially estimated as an energy balance (EB) residual for land surfaces using remote sensing inputs. The EB equation requires the estimation of net radiation (Rn), soil heat flux (G), and sensible heat flux (H). Rn and G can be estimated with ...

  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. Changes in Soil Dissolved Organic Carbon Affect Reconstructed History and Projected Future Trends in Surface Water Acidification

    Czech Academy of Sciences Publication Activity Database

    Hruška, Jakub; Krám, Pavel; Moldan, Filip; Oulehle, Filip; Evans, C. D.; Wright, R. F.; Cosby, B. J.; Kopáček, Jiří

    2014-01-01

    Roč. 225, č. 7 (2014), s. 2015 ISSN 0049-6979 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0073 Institutional support: RVO:67179843 ; RVO:60077344 Keywords : acidification * surface waters * soils * dissolved organic carbon * magic model * preindustrial water chemistry Subject RIV: EH - Ecology, Behaviour; DA - Hydrology ; Limnology (BC-A) Impact factor: 1.554, year: 2014

  10. 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...

  11. Modeling the Soul Surface Seal from a Filtration Perspective

    OpenAIRE

    N.M. Somaratne; K.R.J. Smettem

    1998-01-01

    A physically based model of soil surface scaling is proposed. The governing equations are formulated on the principle of conservation of mass assuming Darcy's law applies to suspension flowing through the soil surface. The model incorporates the physics of surface sealing by mechanisms that capture suspended particles moving with infiltrating water. As a result of particle retention in the soil system, the intrinsic porosity is reduced and hulk density is increased, resulting in changes to so...

  12. Estimates of surface methane emissions over Europe using observed surface concentrations and the FLEXPART trajectory model

    Science.gov (United States)

    Weaver, C. J.; Kiemle, C.; Kawa, S. R.; Aalto, T.; Necki, J.; Steinbacher, M.; Arduini, J.; Apadula, F.; Berkhout, H.; Hatakka, J.; O'Doherty, S.

    2013-12-01

    We use surface methane observations from nine European ground stations, and the FLEXPART Lagrangian transport model to obtain surface methane emissions for 2010. Our inversion shows the strongest emissions from the Netherlands and the coal mines in Upper Silesia Poland. This is qualitatively consistent with the EDGAR surface flux inventory. We also report significant surface fluxes from wetlands in southern Finland during July and August and reduced wetland fluxes later in the year. Our simulated methane surface concentration captures at least half of the daily variability in the observations, suggesting that the transport model is correctly simulating the regional transport pathways over Europe. We also use our trajectory model to determine whether future space-based remote sensing instruments (MERLIN) will be able to detect both natural and anthropogenic changes in the surface flux strengths.

  13. 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].

  14. 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...

  15. Olkiluoto surface hydrological modelling: Update 2012 including salt transport modelling

    International Nuclear Information System (INIS)

    Karvonen, T.

    2013-11-01

    Posiva Oy is responsible for implementing a final disposal program for spent nuclear fuel of its owners Teollisuuden Voima Oyj and Fortum Power and Heat Oy. The spent nuclear fuel is planned to be disposed at a depth of about 400-450 meters in the crystalline bedrock at the Olkiluoto site. Leakages located at or close to spent fuel repository may give rise to the upconing of deep highly saline groundwater and this is a concern with regard to the performance of the tunnel backfill material after the closure of the tunnels. Therefore a salt transport sub-model was added to the Olkiluoto surface hydrological model (SHYD). The other improvements include update of the particle tracking algorithm and possibility to estimate the influence of open drillholes in a case where overpressure in inflatable packers decreases causing a hydraulic short-circuit between hydrogeological zones HZ19 and HZ20 along the drillhole. Four new hydrogeological zones HZ056, HZ146, BFZ100 and HZ039 were added to the model. In addition, zones HZ20A and HZ20B intersect with each other in the new structure model, which influences salinity upconing caused by leakages in shafts. The aim of the modelling of long-term influence of ONKALO, shafts and repository tunnels provide computational results that can be used to suggest limits for allowed leakages. The model input data included all the existing leakages into ONKALO (35-38 l/min) and shafts in the present day conditions. The influence of shafts was computed using eight different values for total shaft leakage: 5, 11, 20, 30, 40, 50, 60 and 70 l/min. The selection of the leakage criteria for shafts was influenced by the fact that upconing of saline water increases TDS-values close to the repository areas although HZ20B does not intersect any deposition tunnels. The total limit for all leakages was suggested to be 120 l/min. The limit for HZ20 zones was proposed to be 40 l/min: about 5 l/min the present day leakages to access tunnel, 25 l/min from

  16. 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.

  17. Predictive model for ice formation on superhydrophobic surfaces.

    Science.gov (United States)

    Bahadur, Vaibhav; Mishchenko, Lidiya; Hatton, Benjamin; Taylor, J Ashley; Aizenberg, Joanna; Krupenkin, Tom

    2011-12-06

    The prevention and control of ice accumulation has important applications in aviation, building construction, and energy conversion devices. One area of active research concerns the use of superhydrophobic surfaces for preventing ice formation. The present work develops a physics-based modeling framework to predict ice formation on cooled superhydrophobic surfaces resulting from the impact of supercooled water droplets. This modeling approach analyzes the multiple phenomena influencing ice formation on superhydrophobic surfaces through the development of submodels describing droplet impact dynamics, heat transfer, and heterogeneous ice nucleation. These models are then integrated together to achieve a comprehensive understanding of ice formation upon impact of liquid droplets at freezing conditions. The accuracy of this model is validated by its successful prediction of the experimental findings that demonstrate that superhydrophobic surfaces can fully prevent the freezing of impacting water droplets down to surface temperatures of as low as -20 to -25 °C. The model can be used to study the influence of surface morphology, surface chemistry, and fluid and thermal properties on dynamic ice formation and identify parameters critical to achieving icephobic surfaces. The framework of the present work is the first detailed modeling tool developed for the design and analysis of surfaces for various ice prevention/reduction strategies. © 2011 American Chemical Society

  18. 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.

  19. Why did the bear cross the road? Comparing the performance of multiple resistance surfaces and connectivity modeling methods

    Science.gov (United States)

    Samuel A. Cushman; Jesse S. Lewis; Erin L. Landguth

    2014-01-01

    There have been few assessments of the performance of alternative resistance surfaces, and little is known about how connectivity modeling approaches differ in their ability to predict organism movements. In this paper, we evaluate the performance of four connectivity modeling approaches applied to two resistance surfaces in predicting the locations of highway...

  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. 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.

  2. A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution.

    Science.gov (United States)

    Mishra, Ratan K; Fernández-Carrasco, Lucia; Flatt, Robert J; Heinz, Hendrik

    2014-07-21

    Tricalcium aluminate (C3A) is a major phase of Portland cement clinker and some dental root filling cements. An accurate all-atom force field is introduced to examine structural, surface, and hydration properties as well as organic interfaces to overcome challenges using current laboratory instrumentation. Molecular dynamics simulation demonstrates excellent agreement of computed structural, thermal, mechanical, and surface properties with available experimental data. The parameters are integrated into multiple potential energy expressions, including the PCFF, CVFF, CHARMM, AMBER, OPLS, and INTERFACE force fields. This choice enables the simulation of a wide range of inorganic-organic interfaces at the 1 to 100 nm scale at a million times lower computational cost than DFT methods. Molecular models of dry and partially hydrated surfaces are introduced to examine cleavage, agglomeration, and the role of adsorbed organic molecules. Cleavage of crystalline tricalcium aluminate requires approximately 1300 mJ m(-2) and superficial hydration introduces an amorphous calcium hydroxide surface layer that reduces the agglomeration energy from approximately 850 mJ m(-2) to 500 mJ m(-2), as well as to lower values upon surface displacement. The adsorption of several alcohols and amines was examined to understand their role as grinding aids and as hydration modifiers in cement. The molecules mitigate local electric fields through complexation of calcium ions, hydrogen bonds, and introduction of hydrophobicity upon binding. Molecularly thin layers of about 0.5 nm thickness reduce agglomeration energies to between 100 and 30 mJ m(-2). Molecule-specific trends were found to be similar for tricalcium aluminate and tricalcium silicate. The models allow quantitative predictions and are a starting point to provide fundamental understanding of the role of C3A and organic additives in cement. Extensions to impure phases and advanced hydration stages are feasible.

  3. 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.

  4. Conformally parametrized surfaces associated with CPN-1 sigma models

    International Nuclear Information System (INIS)

    Grundland, A M; Hereman, W A; Yurdusen, I-dot

    2008-01-01

    Two-dimensional parametrized surfaces immersed in the su(N) algebra are investigated. The focus is on surfaces parametrized by solutions of the equations for the CP N-1 sigma model. The Lie-point symmetries of the CP N-1 model are computed for arbitrary N. The Weierstrass formula for immersion is determined and an explicit formula for a moving frame on a surface is constructed. This allows us to determine the structural equations and geometrical properties of surfaces in R N 2 -1 . The fundamental forms, Gaussian and mean curvatures, Willmore functional and topological charge of surfaces are given explicitly in terms of any holomorphic solution of the CP 2 model. The approach is illustrated through several examples, including surfaces immersed in low-dimensional su(N) algebras

  5. 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.

  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. 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...

  8. Competency modeling targeted on promotion of organizations towards VO involvement

    NARCIS (Netherlands)

    Ermilova, E.; Afsarmanesh, H.

    2008-01-01

    During the last decades, a number of models is introduced in research, addressing different perspectives of the organizations’ competencies in collaborative networks. This paper introduces the "4C-model", developed to address competencies of organizations, involved in Virtual organizations Breeding

  9. 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.

  10. Theoretical model of fast electron emission from surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Reinhold, C.; Burgdoerfer, J. [Univ. of Tennessee, Knoxville, TN (United States)]|[Oak Ridge National Laboratory, TN (United States)

    1993-05-01

    Electron emission in glancing-angle ion-surface collisions has become a focus of ion-surface interactions. Electron spectra can provide detailed information on the above surface neutralization dynamics of multiply charged ions, the electronic structure of the surface (surface density of states), and the long-ranged image interactions near the surface. Recent experiments have found that the convoy peak, well known from ion-atom and ion-solid collisions, is dramatically altered. The peak is broadened and shifted in energy which has been attributed to dynamical image interactions. We present a microscopic model for the emission of fast electrons in glancing-angle surface collisions. A classical trajectory Monte Carlo approach is utilized to calculate the evolution of electrons in the presence of their self image, the projectile Coulomb field and the image potential induced by the projectile. The excitation of collective surface modes is also incorporated.

  11. Modelling the fate of persistent organic pollutants in Europe: parameterisation of a gridded distribution model

    International Nuclear Information System (INIS)

    Prevedouros, Konstantinos; MacLeod, Matthew; Jones, Kevin C.; Sweetman, Andrew J.

    2004-01-01

    A regionally segmented multimedia fate model for the European continent is described together with an illustrative steady-state case study examining the fate of γ-HCH (lindane) based on 1998 emission data. The study builds on the regionally segmented BETR North America model structure and describes the regional segmentation and parameterisation for Europe. The European continent is described by a 5 deg. x 5 deg. grid, leading to 50 regions together with four perimetric boxes representing regions buffering the European environment. Each zone comprises seven compartments including; upper and lower atmosphere, soil, vegetation, fresh water and sediment and coastal water. Inter-regions flows of air and water are described, exploiting information originating from GIS databases and other georeferenced data. The model is primarily designed to describe the fate of Persistent Organic Pollutants (POPs) within the European environment by examining chemical partitioning and degradation in each region, and inter-region transport either under steady-state conditions or fully dynamically. A test case scenario is presented which examines the fate of estimated spatially resolved atmospheric emissions of lindane throughout Europe within the lower atmosphere and surface soil compartments. In accordance with the predominant wind direction in Europe, the model predicts high concentrations close to the major sources as well as towards Central and Northeast regions. Elevated soil concentrations in Scandinavian soils provide further evidence of the potential of increased scavenging by forests and subsequent accumulation by organic-rich terrestrial surfaces. Initial model predictions have revealed a factor of 5-10 underestimation of lindane concentrations in the atmosphere. This is explained by an underestimation of source strength and/or an underestimation of European background levels. The model presented can further be used to predict deposition fluxes and chemical inventories, and it

  12. 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.

  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. Surface Tension of Organic Liquids Using the OPLS/AA Force Field.

    Science.gov (United States)

    Zubillaga, Rafael A; Labastida, Ariana; Cruz, Bibiana; Martínez, Juan Carlos; Sánchez, Enrique; Alejandre, José

    2013-03-12

    Molecular dynamics simulations are performed to obtain the surface tension of 61 organic liquids using the OPLS/AA (all-atom optimized potential for liquid simulations). The force field parameters are the same as those recently used (Caleman et al. J. Chem. Theory Comput.2012, 8, 61) to determine several thermodynamic properties of 146 organic liquids. The correct evaluation of surface tension using slab simulations of liquids requires one to properly take into account the long-range interactions (Trukhymchuk and Alejandre J. Chem. Phys.1999, 111, 8510). In addition, the liquid density from slab simulations has to be the same as that obtained in liquid simulations at constant temperature and pressure. The new results of surface tensions from this work improve those reported by Caleman et al. The OPLS/AA force field gives good surface tensions compared with experimental data for most of the systems studied in this work, although it was developed to simulate liquids.

  15. using stereochemistry models in teaching organic compounds

    African Journals Online (AJOL)

    Preferred Customer

    (Stereochemistry Model); the treatment had significant effect: students taught using. Stereochemistry Models ... ISSN 2227-5835. 93. Apart from the heavy conceptual demand on the memory capacity required of the ..... colors and sizes compared with the sketches on the chart that appear to be mock forms of the compounds.

  16. Silicon surface passivation by an organic overlayer of 9,10-phenanthrenequinone

    Science.gov (United States)

    Avasthi, Sushobhan; Qi, Yabing; Vertelov, Grigory K.; Schwartz, Jeffrey; Kahn, Antoine; Sturm, James C.

    2010-05-01

    Merged organic-silicon heterojunction devices require the passivation of dangling bonds at the silicon surface, preferably with a low-temperature process. In this paper, we demonstrate the high-quality passivation of the silicon (100) surface using an organic molecule (9,10-phenanthrenequinone, PQ). PQ reacts with the dangling bonds, thus providing a bridge between organic semiconductors and silicon. We measure low recombination velocities (˜150 cm/s) at the PQ-silicon interface. Metal/organic-insulator/silicon capacitors and transistors prove that at PQ-silicon interface, the Fermi level can be modulated. The formation of an inversion layer with electron mobility of 600 cm2/V•s further demonstrates the passivation quality of PQ.

  17. 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.

  18. 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.

  19. Digital terrain modeling and industrial surface metrology: Converging realms

    Science.gov (United States)

    Pike, R.J.

    2001-01-01

    Digital terrain modeling has a micro-and nanoscale counterpart in surface metrology, the numerical characterization of industrial surfaces. Instrumentation in semiconductor manufacturing and other high-technology fields can now contour surface irregularities down to the atomic scale. Surface metrology has been revolutionized by its ability to manipulate square-grid height matrices that are analogous to the digital elevation models (DEMs) used in physical geography. Because the shaping of industrial surfaces is a spatial process, the same concepts of analytical cartography that represent ground-surface form in geography evolved independently in metrology: The surface topography of manufactured components, exemplified here by automobile-engine cylinders, is routinely modeled by variogram analysis, relief shading, and most other techniques of parameterization and visualization familiar to geography. This article introduces industrial surface-metrology, examines the field in the context of terrain modeling and geomorphology and notes their similarities and differences, and raises theoretical issues to be addressed in progressing toward a unified practice of surface morphometry.

  20. 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...... with focus on polysaccharides including glycosaminoglycans, and how these molecules change surface properties, cell reactions and affect on osseointegartion. The included in vitro studies demonstrated increased cell adhesion, proliferation and mineralization of a number of the tested polysaccharide...

  1. 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.

  2. One-step surface selective modification of UV-curable hard coatings with photochemical metal organics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yoon Kwang; Park, Chang-Sun; Park, Hyung-Ho, E-mail: hhpark@yonsei.ac.kr

    2016-12-15

    Graphical abstract: This study demonstrates suitable for exceptional hybrid film under UV exposure. A small quantity of the dispersive photochemical precursor Sr 2-ethylhexanoate was mixed and the composition altered from the surface to the bottom, forming an organic layer and a densely concentrated SrO surface layer. The surface-selective SrO strongly enhanced the surface flatness and hardness of the UV-curable organic coating film. - Highlights: • Hybrid bi-layer coating was synthesized through one-pot UV exposure chemical route. • The influence of additive and different reactivity formed densely concentrated SrO surface layer. • Chemical composition and continuous interface between organic and inorganic were analyzed. • Surface flatness and mechanical property were improved by inorganic material. - Abstract: An organic–inorganic hybrid bi-layer film with a selective distribution of inorganic components was synthesized from a one-pot process of UV irradiation. A photochemical metal oxide precursor (Sr 2-ethylhexanoate) varying from 0 to 4 wt% was dispersed in UV-curable coating materials. Under UV exposure, the bi-layer started reacting simultaneously but at different rates due to differences in the two UV-condensable components’ reactivity. The effects of the dispersed inorganic component on the surface morphology and mechanical properties were investigated by atomic force microscopy and nanoindentation, respectively. The reaction process and rates were studied from linkage change using Fourier transform infrared spectroscopy at various UV exposure times (0–30 min). The elemental distribution and the interface on the coating layer were characterized by X-ray photoelectron spectroscopy from Ar etching, revealing continuous and gradual composition changes in depth. The results showed that a flattened and surface-selectively hardened SrO containing the coating film could be obtained by this simple process. Consequently, a small ratio of photochemical

  3. 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.

  4. 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.

  5. 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.

  6. Model potential for the description of metal/organic interface states

    Science.gov (United States)

    Armbrust, Nico; Schiller, Frederik; Güdde, Jens; Höfer, Ulrich

    2017-01-01

    We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of π-conjugated organic molecules. The model utilizes graphene as a universal representation of these organic adlayers. It predicts the energy position of the interface state as well as the overlap of its wave function with the bulk metal without free fitting parameters. We show that the energy of the interface state depends systematically on the bond distance between the carbon backbone of the adayers and the metal. The general applicability and robustness of the model is demonstrated by a comparison of the calculated energies with numerous experimental results for a number of flat-lying organic molecules on different closed-packed metal surfaces that cover a large range of bond distances. PMID:28425444

  7. 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.

  8. Simple model of surface roughness for binary collision sputtering simulations

    Science.gov (United States)

    Lindsey, Sloan J.; Hobler, Gerhard; Maciążek, Dawid; Postawa, Zbigniew

    2017-02-01

    It has been shown that surface roughness can strongly influence the sputtering yield - especially at glancing incidence angles where the inclusion of surface roughness leads to an increase in sputtering yields. In this work, we propose a simple one-parameter model (the "density gradient model") which imitates surface roughness effects. In the model, the target's atomic density is assumed to vary linearly between the actual material density and zero. The layer width is the sole model parameter. The model has been implemented in the binary collision simulator IMSIL and has been evaluated against various geometric surface models for 5 keV Ga ions impinging an amorphous Si target. To aid the construction of a realistic rough surface topography, we have performed MD simulations of sequential 5 keV Ga impacts on an initially crystalline Si target. We show that our new model effectively reproduces the sputtering yield, with only minor variations in the energy and angular distributions of sputtered particles. The success of the density gradient model is attributed to a reduction of the reflection coefficient - leading to increased sputtering yields, similar in effect to surface roughness.

  9. 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...

  10. Measuring and modeling surface sorption dynamics of organophosphate flame retardants on impervious surfaces

    Data.gov (United States)

    U.S. Environmental Protection Agency — The data presented in this data file is a product of a journal publication. The dataset contains measured and model predicted OPFRs gas-phase and surface-phase...

  11. Rainfall-induced fecal indicator organisms transport from animal waste applied fields: model sensitivity analysis

    Science.gov (United States)

    The microbial quality of surface waters warrants attention because of associated food- and waterborne-disease outbreaks, and fecal indicator organisms (FIOs) are commonly used to evaluate levels of microbial pollution. Models that predict the fate and transport of FIOs are required for designing and...

  12. Rainfall-induced fecal indicator organisms transport from manured fields: Model sensitivity analysis

    Science.gov (United States)

    Microbial quality of surface waters attracts attention due to food- and waterborne disease outbreaks. Fecal indicator organisms (FIOs) are commonly used for the microbial pollution level evaluation. Models predicting the fate and transport of FIOs are required to design and evalu...

  13. A Two-Surface Viscoplastic Model for the Structural Steel

    Directory of Open Access Journals (Sweden)

    Dong-Keon Kim

    Full Text Available Abstract As extension of the previous two-surface model in plasticity, a two-surface model for viscoplasticity is presented herein. In order to validate and investigate the performance of the proposed model, several numerical simulations are undertaken especially for structural steel under monotonic and cyclic loading cases, where experimental results and numerical results from the rate dependent kinematic hardening model are also provided for the reference. For all the cases studied, the proposed model can appropriately account for the rate-effects in both maximum stress and hysteretic shapes.

  14. De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities.

    Science.gov (United States)

    Farha, Omar K; Yazaydın, A Özgür; Eryazici, Ibrahim; Malliakas, Christos D; Hauser, Brad G; Kanatzidis, Mercouri G; Nguyen, SonBinh T; Snurr, Randall Q; Hupp, Joseph T

    2010-11-01

    Metal-organic frameworks--a class of porous hybrid materials built from metal ions and organic bridges--have recently shown great promise for a wide variety of applications. The large choice of building blocks means that the structures and pore characteristics of the metal-organic frameworks can be tuned relatively easily. However, despite much research, it remains challenging to prepare frameworks specifically tailored for particular applications. Here, we have used computational modelling to design and predictively characterize a metal-organic framework (NU-100) with a particularly high surface area. Subsequent experimental synthesis yielded a material, matching the calculated structure, with a high BET surface area (6,143 m(2) g(-1)). Furthermore, sorption measurements revealed that the material had high storage capacities for hydrogen (164 mg g(-1)) and carbon dioxide (2,315 mg g(-1))--gases of high importance in the contexts of clean energy and climate alteration, respectively--in excellent agreement with predictions from modelling.

  15. The self-organization of snow surfaces and the growth of sastrugi

    Science.gov (United States)

    Kochanski, K.; Bertholet, C.; Anderson, R. S.; Tucker, G. E.

    2017-12-01

    Seasonal snow covers approximately 15% of the surface of the Earth. The majority of this snow is found on tundra, ice sheets, and sea ice. These windswept snow surfaces self-organize into depositional bedforms, such as ripples, barchan dunes, and transverse waves, and erosional bedforms, such as anvil-shaped sastrugi. Previous researchers have shown that these bedforms influence the reflectivity, thermal conductivity, and aerodynamic roughness of the surface. For the past two winters, we have observed the growth and movement of snow bedforms on Niwot Ridge, Colorado, at an elevation of 3500m. We have observed that (1) when wind speeds are below 3m/s, snow surfaces can be smooth, (2) when winds are higher than 3m/s during and immediately following a storm, the smooth surface is unstable and self-organizes into a field of dunes, (3) as snow begins to harden, it forms erosional bedforms that are characterized by vertical edges facing upwind (4) between 12 and 48 hours after each snowfall, alternating stripes of erosional and depositional bedforms occur, and (5) within 60 hours of each storm, the surface self-organizes into a field of sastrugi, which remains stable until it melts or becomes buried by the next snowfall. Polar researchers should therefore expect snow-covered surfaces to be characterized by fields of bedforms, which evolve in response to variations in snow delivery, windspeed, and periods of sintering. Smooth drifts may be found in sheltered and forested regions. On most ice sheets and sea ice where snowfall is frequent, the typical surface is likely to consist of an evolving mix of depositional and erosional bedforms. Where snowfall is infrequent, for example in Antarctica, the surface will be dominated by sastrugi fields.

  16. Improved simulation of groundwater - surface water interaction in catchment models

    Science.gov (United States)

    teklesadik, aklilu; van Griensven, Ann; Anibas, Christian; Huysmans, Marijke

    2016-04-01

    Groundwater storage can have a significant contribution to stream flow, therefore a thorough understanding of the groundwater surface water interaction is of prime important when doing catchment modeling. The aim of this study is to improve the simulation of groundwater - surface water interaction in a catchment model of the upper Zenne River basin located in Belgium. To achieve this objective we used the "Groundwater-Surface water Flow" (GSFLOW) modeling software, which is an integration of the surface water modeling tool "Precipitation and Runoff Modeling system" (PRMS) and the groundwater modeling tool MODFLOW. For this case study, the PRMS model and MODFLOW model were built and calibrated independently. The PRMS upper Zenne River basin model is divided into 84 hydrological response units (HRUs) and is calibrated with flow data at the Tubize gauging station. The spatial discretization of the MODFLOW upper Zenne groundwater flow model consists of 100m grids. Natural groundwater divides and the Brussels-Charleroi canal are used as boundary conditions for the MODFLOW model. The model is calibrated using piezometric data. The GSFLOW results were evaluated against a SWAT model application and field observations of groundwater-surface water interactions along a cross section of the Zenne River and riparian zone. The field observations confirm that there is no exchange of groundwater beyond the Brussel-Charleroi canal and that the interaction at the river bed is relatively low. The results show that there is a significant difference in the groundwater simulations when using GSFLOW versus SWAT. This indicates that the groundwater component representation in the SWAT model could be improved and that a more realistic implementation of the interactions between groundwater and surface water is advisable. This could be achieved by integrating SWAT and MODFLOW.

  17. Proton surface charge determination in Spodosol horizons with organically bound aluminum

    Science.gov (United States)

    Skyllberg, Ulf; Borggaard, Ole K.

    1998-05-01

    Net proton surface charge densities were determined in O, E, Bh, and Bs horizons of a sandy till, Spodosol from Denmark, by means of acid-base titration combined with ion adsorption in 0.005 M Ca(NO 3) 2 and independent permanent charge determination. The release of organic anions exceeded the adsorption of NO 3-, resulting in a desorption of anions in all horizons. Data were found to obey the law of balance between surface charges and adsorbed ions only when charges pertaining to Al and organic anions released during the titration experiments were accounted for, in addition to charges pertaining the potential determining ions (PDI) H + and OH - and the index ions Ca 2+ and NO 3-. It was furthermore shown that the point of zero net proton charge (PZNPC) in soils highly depends on the concentration of organically bound Al. Approaches previously used in soils, in which adsorbed Al n+ has been ignored (i.e., considered equivalent to nH + as a PDI), resulted in a PZNPC of 4.1 in the Bs horizon. If instead organically bound Al was accounted for as a counter-ion similar to 3/2Ca 2+, a PZNPC of 2.9 was obtained for the same Bs horizon. Based on PZNPC values estimated by the latter approach, combined with a weak-acid analog, it was shown that organic proton surface charges buffered pH with a similar intensity in the O, E, Bh, and Bs horizons of this study. Because the acidity of Al adsorbed to conjugate bases of soil organic acids is substantially weaker than the acidity of the corresponding protonated form of the organic acids, the point of zero net proton charge (PZNPC) will increase if the concentration of organically adsorbed Al increases at the expense of adsorbed H. This means that PZNPC values determined for soils with unknown concentrations of organically adsorbed Al are highly operational and not very meaningful as references.

  18. Modeling marine surface microplastic transport to assess optimal removal locations

    OpenAIRE

    Sherman, P; Van Sebille, E

    2016-01-01

    Marine plastic pollution is an ever-increasing problem that demands immediate mitigation and reduction plans. Here, a model based on satellite-tracked buoy observations and scaled to a large data set of observations on microplastic from surface trawls was used to simulate the transport of plastics floating on the ocean surface from 2015 to 2025, with the goal to assess the optimal marine microplastic removal locations for two scenarios: removing the most surface microplastic and reducing the ...

  19. Modeling the Acid-Base Properties of Montmorillonite Edge Surfaces.

    Science.gov (United States)

    Tournassat, Christophe; Davis, James A; Chiaberge, Christophe; Grangeon, Sylvain; Bourg, Ian C

    2016-12-20

    The surface reactivity of clay minerals remains challenging to characterize because of a duality of adsorption surfaces and mechanisms that does not exist in the case of simple oxide surfaces: edge surfaces of clay minerals have a variable proton surface charge arising from hydroxyl functional groups, whereas basal surfaces have a permanent negative charge arising from isomorphic substitutions. Hence, the relationship between surface charge and surface potential on edge surfaces cannot be described using the Gouy-Chapman relation, because of a spillover of negative electrostatic potential from the basal surface onto the edge surface. While surface complexation models can be modified to account for these features, a predictive fit of experimental data was not possible until recently, because of uncertainty regarding the densities and intrinsic pK a values of edge functional groups. Here, we reexamine this problem in light of new knowledge on intrinsic pK a values obtained over the past decade using ab initio molecular dynamics simulations, and we propose a new formalism to describe edge functional groups. Our simulation results yield reasonable predictions of the best available experimental acid-base titration data.

  20. Modeling and Simulating Airport Surface Operations with Gate Conflicts

    Science.gov (United States)

    Zelinski, Shannon; Windhorst, Robert

    2017-01-01

    The Surface Operations Simulator and Scheduler (SOSS) is a fast-time simulation platform used to develop and test future surface scheduling concepts such as NASAs Air Traffic Demonstration 2 of time-based surface metering at Charlotte Douglas International Airport (CLT). Challenges associated with CLT surface operations have driven much of SOSS development. Recently, SOSS functionality for modeling hardstand operations was developed to address gate conflicts, which occur when an arrival and departure wish to occupy the same gate at the same time. Because surface metering concepts such as ATD2 have the potential to increase gates conflicts as departure are held at their gates, it is important to study the interaction between surface metering and gate conflict management. Several approaches to managing gate conflicts with and without the use of hardstands were simulated and their effects on surface operations and scheduler performance compared.

  1. Hadamard model on the super Riemann surface

    Science.gov (United States)

    Shuji, Matsumoto; Shozo, Uehara; Yukinori, Yasui

    1988-12-01

    A supersymmetrically extended version of the Hadamard model is investigated. Classical solutions are given, which imply that the system is chaotic. Quantization is performed in the path integral method. The quantized energy sum rule is shown to be a superanalog of the Selberg trace formula. The Selberg super zeta function is introduced and energy spectra associated with bosonic (fermionic) states are given by order 1 zero-points (poles) of the zeta function.

  2. A Surface Water Model for the Orinoco river basin

    NARCIS (Netherlands)

    Schot, P.P.; Poot, A.; Vonk, G.; Peeters, W.H.M.

    2001-01-01

    This report describes the surface water model developed for the Orinoco river basin. In the next chapter hydrology and climate of the study area are presented. In the third chapter the general model concept is described. The fourth chapter describes the effects of various processes in the model

  3. 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…

  4. 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

  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. Empirical model for estimating the surface roughness of machined ...

    African Journals Online (AJOL)

    Michael Horsfall

    Regression Analysis to construct a prediction model for surface roughness such that once the process parameters (cutting speed, feed, depth of cut, Nose. Radius and Speed) are given, the surface roughness can be predicted. The work piece material was EN8 which was processed by carbide-inserted tool conducted on ...

  7. A tri-objective, dynamic weapon assignment model for surface ...

    African Journals Online (AJOL)

    2015-05-11

    May 11, 2015 ... of available surface-based weapon systems to engage aerial threats in an attempt to protect defended surface ...... time stages to include in the fixed mean calculation in (2) be fixed to the minimum length of a FW. ... to solve the model in 139 seconds on an Intel Core i7-4770 processor with 8GB of random.

  8. 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.

  9. Land surface Verification Toolkit (LVT) - a generalized framework for land surface model evaluation

    Science.gov (United States)

    Kumar, S. V.; Peters-Lidard, C. D.; Santanello, J.; Harrison, K.; Liu, Y.; Shaw, M.

    2012-06-01

    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 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.

  10. Surface modification and effects of organic ferroelectrics with blending hyperbranched polymer

    Science.gov (United States)

    Morimoto, Masahiro; Ito, Genta; Koshiba, Yasuko; Ishida, Kenji

    2018-03-01

    The surface modification of ferroelectric films is expected to improve the properties of fatigue, which is important for application in memory devices. In this study, we fabricated thin insulators at an electrode-ferroelectric interface by the phase separation of a ferroelectric polymer and an insulator. The surface and bulk characterization indicated that the insulators consisting of a hyperbranched polymer spontaneously phase-separated from the organic ferroelectric polymer by thermal annealing. It was revealed that the separated layers were composed of three layers and had a lower surface energy than the ferroelectric films. The annealing time evolution of the surface contact angle and dielectric spectra indicated the phase separation dynamics and structural behavior. The fatigue properties of the surface-modified ferroelectric films improved, but the remanent polarization and coercive electric field value resulted in a trade-off.

  11. 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.

  12. 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.

  13. Microwave Remote Sensing Modeling of Ocean Surface Salinity and Winds Using an Empirical Sea Surface Spectrum

    Science.gov (United States)

    Yueh, Simon H.

    2004-01-01

    Active and passive microwave remote sensing techniques have been investigated for the remote sensing of ocean surface wind and salinity. We revised an ocean surface spectrum using the CMOD-5 geophysical model function (GMF) for the European Remote Sensing (ERS) C-band scatterometer and the Ku-band GMF for the NASA SeaWinds scatterometer. The predictions of microwave brightness temperatures from this model agree well with satellite, aircraft and tower-based microwave radiometer data. This suggests that the impact of surface roughness on microwave brightness temperatures and radar scattering coefficients of sea surfaces can be consistently characterized by a roughness spectrum, providing physical basis for using combined active and passive remote sensing techniques for ocean surface wind and salinity remote sensing.

  14. Microscopic Analysis and Modeling of Airport Surface Sequencing, Phase II

    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...

  15. 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.

  16. Source Term Model for Fine Particle Resuspension from Indoor Surfaces

    National Research Council Canada - National Science Library

    Kim, Yoojeong; Gidwani, Ashok; Sippola, Mark; Sohn, Chang W

    2008-01-01

    This Phase I effort developed a source term model for particle resuspension from indoor surfaces to be used as a source term boundary condition for CFD simulation of particle transport and dispersion in a building...

  17. Modeling of liquid flow in surface discontinuities

    Science.gov (United States)

    Lobanova, I. S.; Meshcheryakov, V. A.; Kalinichenko, A. N.

    2018-01-01

    Polymer composite and metallic materials have found wide application in various industries such as aviation, rocket, car manufacturing, ship manufacturing, etc. Many design elements need permanent quality control. Ensuring high quality and reliability of products is impossible without effective nondestructive testing methods. One of these methods is penetrant testing using penetrating substances based on liquid penetration into defect cavities. In this paper, we propose a model of liquid flow to determine the rates of filling the defect cavities with various materials and, based on this, to choose optimal control modes.

  18. 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.

  19. Modeling the acid-base chemistry of organic solutes in Adirondack, New York, lakes

    Science.gov (United States)

    Driscoll, Charles T.; Lehtinen, Michael D.; Sullivan, Timothy J.

    1994-02-01

    Data from the large and diverse Adirondack Lake Survey were used to calibrate four simple organic acid analog models in an effort to quantify the influence of naturally occurring organic acids on lake water pH and acid-neutralizing capacity (ANC). The organic acid analog models were calibrated to observations of pH, dissolved organic carbon (DOC), and organic anion (An-) concentrations from a reduced data set representing 1128 individual lake samples, expressed as 41 observations of mean pH, in intervals of 0.1 pH units from pH 3.9 to 7.0. Of the four organic analog approaches examined, including the Oliver et al. (1983) model, as well as monoprotic, diprotic, and triprotic representations, the triprotic analog model yielded the best fit (r2 = 0.92) to the observed data. Moreover, the triprotic model was qualitatively consistent with observed patterns of change in organic solute charge density as a function of pH. A low calibrated value for the first H+ dissociation constant (pKal = 2.62) and the observation that organic anion concentrations were significant even at very low pH (acidic functional groups. Inclusion of organic acidity in model calculations resulted in good agreement between measured and predicted values of lake water pH and ANC. Assessments to project the response of surface waters to future changes in atmospheric deposition, through the use of acidification models, will need to include representations of organic acids in model structure to make accurate predictions of pH and ANC.

  20. A method for mapping tissue volume model onto target volume using volumetric self-organizing deformable model

    Science.gov (United States)

    Miyauchi, Shoko; Morooka, Ken'ichi; Tsuji, Tokuo; Miyagi, Yasushi; Fukuda, Takaichi; Kurazume, Ryo

    2016-03-01

    This paper proposes a new method for mapping volume models of human tissues onto a target volume with simple shapes. The proposed method is based on our modified self-organizing deformable model (mSDM)1, 2 which finds the one-to-one mapping with no foldovers between arbitrary surface model and a target surface. By extending mSDM to apply to volume models, the proposed method, called volumetric SDM (vSDM), establishes the one-to-one correspondence between the tissue volume model and its target volume. At the same time, vSDM can preserve geometrical properties of the original model before and after mapping. This characteristic of vSDM makes it easy to find the correspondence between tissue models.

  1. Surface interactions between nanoscale iron and organic material: Potential uses in water treatment process units

    Science.gov (United States)

    Storms, Max

    Membrane systems are among the primary emergent technologies in water treatment process units due to their ease of use, small physical footprint, and high physical rejection. Membrane fouling, the phenomena by which membranes become clogged or generally soiled, is an inhibitor to optimal efficiency in membrane systems. Novel, composite, and modified surface materials must be investigated to determine their efficacy in improving fouling behavior. Ceramic membranes derived from iron oxide nanoparticles called ferroxanes were coated with a superhydrophillic, zwitterionic polymer called poly (sulfobetaine methacrylate) (polySBMA) to form a composite ceramic-polymeric membrane. Membrane samples with and without polySBMA coating were subjected to fouling with a bovine serum albumin solution and fouling was observed by measuring permeate flux at 10 mL intervals. Loss of polySBMA was measured using total organic carbon analysis, and membrane samples were characterized using x-ray diffraction, scanning electron microscopy, and optical profilometry. The coated membrane samples decreased initial fouling rate by 27% and secondary fouling rate by 24%. Similarly, they displayed a 30% decrease in irreversible fouling during the initial fouling stage, and a 27% decrease in irreversible fouling in the secondary fouling stage; however, retention of polySBMA sufficient for improved performance was not conclusive. The addition of chemical disinfectants into drinking water treatment processes results in the formation of compounds called disinfection by-products (DBPs). The formation of DBPs occurs when common chemical disinfectants (i.e. chlorine) react with organic material. The harmful effects of DBP exposure require that they be monitored and controlled for public safety. This work investigated the ability of nanostructured hematite derived from ferroxane nanoparticles to remove organic precursors to DBPs in the form of humic acid via adsorption processes. The results show that p

  2. Ambient Surface Analysis of Organic Monolayers using Direct Analysis in Real Time Orbitrap Mass Spectrometry

    NARCIS (Netherlands)

    Manova, R.K.; Joshi, S.; Debrassi, A.; Bhairamadgi, N.S.; Roeven, E.; Gagnon, J.; Tahir, M.N.; Claassen, F.W.; Scheres, L.M.W.; Wennekes, T.; Schroën, C.G.P.H.; Beek, van T.A.; Zuilhof, H.; Nielen, M.W.F.

    2014-01-01

    A better characterization of nanometer-thick organic layers (monolayers) as used for engineering surface properties, biosensing, nanomedicine, and smart materials will widen their application. The aim of this study was to develop direct analysis in real time high-resolution mass spectrometry

  3. Tailor-Made Pore Surface Engineering in Covalent Organic Frameworks: Systematic Functionalization for Performance Screening

    NARCIS (Netherlands)

    Huang, N.; Krishna, R.; Jiang, D.

    2015-01-01

    Imine-linked covalent organic frameworks (COFs) were synthesized to bear content-tunable, accessible, and reactive ethynyl groups on the walls of one-dimensional pores. These COFs offer an ideal platform for pore-wall surface engineering aimed at anchoring diverse functional groups ranging from

  4. Wetting kinetics of oil mixtures on fluorinated model cellulose surfaces.

    Science.gov (United States)

    Aulin, Christian; Shchukarev, Andrei; Lindqvist, Josefina; Malmström, Eva; Wågberg, Lars; Lindström, Tom

    2008-01-15

    The wetting of two different model cellulose surfaces has been studied; a regenerated cellulose (RG) surface prepared by spin-coating, and a novel multilayer film of poly(ethyleneimine) and a carboxymethylated microfibrillated cellulose (MFC). The cellulose films were characterized in detail using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). AFM indicates smooth and continuous films on a nanometer scale and the RMS roughness of the RG cellulose and MFC surfaces was determined to be 3 and 6 nm, respectively. The cellulose films were modified by coating with various amounts of an anionic fluorosurfactant, perfluorooctadecanoic acid, or covalently modified with pentadecafluorooctanyl chloride. The fluorinated cellulose films were used to follow the spreading mechanisms of three different oil mixtures. The viscosity and surface tension of the oils were found to be essential parameters governing the spreading kinetics on these surfaces. XPS and dispersive surface energy measurements were made on the cellulose films coated with perfluorooctadecanoic acid. A strong correlation was found between the surface concentration of fluorine, the dispersive surface energy and the contact angle of castor oil on the surface. A dispersive surface energy less than 18 mN/m was required in order for the cellulose surface to be non-wetting (theta e>90 degrees ) by castor oil.

  5. Personality organization, five-factor model, and mental health.

    Science.gov (United States)

    Laverdière, Olivier; Gamache, Dominick; Diguer, Louis; Hébert, Etienne; Larochelle, Sébastien; Descôteaux, Jean

    2007-10-01

    Otto Kernberg has developed a model of personality and psychological functioning centered on the concept of personality organization. The purpose of this study is to empirically examine the relationships between this model, the five-factor model, and mental health. The Personality Organization Diagnostic Form (Diguer et al., The Personality Organization Diagnostic Form-II (PODF-II), 2001), the NEO Five-Factor Inventory (Costa and McCrae, Revised NEO Personality Inventory (NEO-PI-R) and NEO Five-Factor Inventory (NEO-FFI) Professional Manual. 1992a), and the Health-Sickness Rating Scale (Luborsky, Arch Gen Psychiatry. 1962;7:407-417) were used to assess these constructs. Results show that personality organization and personality factors are distinct but interrelated constructs and that both contribute in similar proportion to mental health. Results also suggest that the integration of personality organization and factors can provide clinicians and researchers with an enriched understanding of psychological functioning.

  6. Designing a Composite Service Organization (Through Mathematical Modeling

    Directory of Open Access Journals (Sweden)

    Prof. Dr. A. Z. Memon

    2006-01-01

    Full Text Available Suppose we have a class of similar service organizations each of which is characterized by the same numerically measurable input/output characteristics. Even if the amount of any input does not differ in them, one or more organizations can be expected to outperform the others in one or more production aspects. Our interest lies in comparing the output efficiency levels of all service organizations. For it we use mathematical modeling, mainly linear programming to design a composite organization with new input measures which relative to a specific organization should have a higher level of efficiency with regard to all output measures. The other purpose of this paper is to evaluate the output characteristics of this proposed service organization. The paper also touches some other highly important planning features of this organization.

  7. Alternative methods to model frictional contact surfaces using NASTRAN

    Science.gov (United States)

    Hoang, Joseph

    1992-01-01

    Elongated (slotted) holes have been used extensively for the integration of equipment into Spacelab racks. In the past, this type of interface has been modeled assuming that there is not slippage between contact surfaces, or that there is no load transfer in the direction of the slot. Since the contact surfaces are bolted together, the contact friction provides a load path determined by the normal applied force (bolt preload) and the coefficient of friction. Three alternate methods that utilize spring elements, externally applied couples, and stress dependent elements are examined to model the contacted surfaces. Results of these methods are compared with results obtained from methods that use GAP elements and rigid elements.

  8. A discrete surface growth model for two components

    International Nuclear Information System (INIS)

    El-Nashar, H.F.; Cerdeira, H.A.

    2000-04-01

    We present a ballistic deposition model for the surface growth of a binary species A and C. Numerical simulations of the growth kinetics show a deviation from the Kardar-Parisi-Zhang universality class, model valid for only one kind of deposited particles. The study also shows that when the deposition of particles with less active bonds occurs more frequently the voids under the surface become relevant. However, the increase in overhang/voids processes under the moving interface does not strengthen greatly the local surface gradient. (author)

  9. Enhancement of organic acids production from model kitchen waste ...

    African Journals Online (AJOL)

    The aim of this study was to obtain the optimal conditions for organic acids production from anaerobic digestion of kitchen waste using response surface methodology (RSM). Fermentation was carried out using 250 ml shake flask which was incubated using an orbital shaker set at 200 rpm. Fermented kitchen wastes were ...

  10. 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 relevant component of global change in terms of impacts on terrestrial ecosystems: socio-economic changes have led to conversions between meadows and pastures and in most cases to a complete abandonment of grasslands. Water is subject to different physical processes among which evapotranspiration (ET) is one of the most significant. In fact, ET plays a key role in estimating crop growth, water demand and irrigation water management, so estimating values of ET can be crucial for water resource planning, irrigation requirement and agricultural production. Potential evapotranspiration (PET) is the amount of evaporation that occurs when a sufficient water source is available. It can be estimated just knowing temperatures (mean, maximum and minimum) and solar radiation. Actual evapotranspiration (AET) is instead the real quantity of water which is consumed by soil and vegetation; it is obtained as a fraction of PET. The aim of this work was to apply a simplified hydrological model to calculate AET for the province of Turin (Italy) in order to assess the water content and estimate the groundwater recharge at a regional scale. The soil is seen as a bucket (FAO56 model, Allen et al., 1998) made of different layers, which interact with water and vegetation. The water balance is given by precipitations (both rain and snow) and dew as positive inputs, while AET, runoff and drainage represent the rate of water escaping from soil. The difference between inputs and outputs is the water stock. Model data inputs are: soil characteristics (percentage of clay, silt, sand, rocks and organic matter); soil depth; the wilting point (i.e. the

  11. 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.

  12. Lectures on Modification, Characterization and Modeling of Surfaces. Vol. I

    International Nuclear Information System (INIS)

    1997-01-01

    The field of surfaces and thin films is now so broad that has applications in protective coatings, electronic devices, displays, sensors, optical equipment, bio-compatible coatings for surgical implants, odontological and cardiovascular use, and numerous other technologies that depend on the deposition processes. Even though there exist well established methods for both, production and characterization of high-quality surfaces, the interest in finding alternative methods more reliable and less expensive is one of the challenges of present technologies. In this special issue the attention is focused on some areas concerning surface modification, characterization and modeling of surfaces. The volume contains reviews and articles on plasma processing, nitriding, nitrocarburising, diamond-like films, laser and ion-beam surface modification,texture in films and coatings, nuclear techniques in surface analysis, electron spectroscopies, ion scattering spectroscopy, secondary ion mass spectroscopy, STM and AFM applications to surface science, nano structure preparation magnetic and electric properties, surface modeling, calculation of electric and magnetic properties, statistical thermodynamics of surfaces

  13. Integrated Surface/subsurface flow modeling in PFLOTRAN

    Energy Technology Data Exchange (ETDEWEB)

    Painter, Scott L [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-10-01

    Understanding soil water, groundwater, and shallow surface water dynamics as an integrated hydrological system is critical for understanding the Earth’s critical zone, the thin outer layer at our planet’s surface where vegetation, soil, rock, and gases interact to regulate the environment. Computational tools that take this view of soil moisture and shallow surface flows as a single integrated system are typically referred to as integrated surface/subsurface hydrology models. We extend the open-source, highly parallel, subsurface flow and reactive transport simulator PFLOTRAN to accommodate surface flows. In contrast to most previous implementations, we do not represent a distinct surface system. Instead, the vertical gradient in hydraulic head at the land surface is neglected, which allows the surface flow system to be eliminated and incorporated directly into the subsurface system. This tight coupling approach leads to a robust capability and also greatly simplifies implementation in existing subsurface simulators such as PFLOTRAN. Successful comparisons to independent numerical solutions build confidence in the approximation and implementation. Example simulations of the Walker Branch and East Fork Poplar Creek watersheds near Oak Ridge, Tennessee demonstrate the robustness of the approach in geometrically complex applications. The lack of a robust integrated surface/subsurface hydrology capability had been a barrier to PFLOTRAN’s use in critical zone studies. This work addresses that capability gap, thus enabling PFLOTRAN as a community platform for building integrated models of the critical zone.

  14. (Tropical) soil organic matter modelling: problems and prospects

    NARCIS (Netherlands)

    Keulen, van H.

    2001-01-01

    Soil organic matter plays an important role in many physical, chemical and biological processes. However, the quantitative relations between the mineral and organic components of the soil and the relations with the vegetation are poorly understood. In such situations, the use of models is an

  15. 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

  16. 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

  17. A spatial and temporal continuous surface-subsurface hydrologic model

    Science.gov (United States)

    Xiao, Qing-Fu; Ustin, Susan L.; Wallender, Wesley W.

    1996-12-01

    A hydrologic model integrating surface-subsurface processes was developed based on spatial and temporal continuity theory. The raster-based mass balance hydrologic model consists of several submodels which determine spatial and temporal patterns in precipitation, surface flow, infiltration, subsurface flow, and the linkages between these submodels. Model parameters and variables are derived directly or indirectly from satellite remote sensing data, topographic maps, soil maps, literature, and weather station data and are stored in a Geographic Information System (GIS) database used for visualization. Surface resolution of cells in the model is 20 m by 20 m (pixel resolution of the Systeme Probatoire d'Observation de la Terre (SPOT) satellite image) over a 2511 km2 study area around the Crazy Mountains, Alaska, a watershed on the Arctic Circle draining into the Yukon River. The outputs from this model illustrate the interaction of physical and biologic factors on the partitioning of hydrologic components in a complex landscape.

  18. Effect of surface organic coatings of cellulose nanocrystals on the viability of mammalian cell lines.

    Science.gov (United States)

    Jimenez, Ambar S; Jaramillo, Francesca; Hemraz, Usha D; Boluk, Yaman; Ckless, Karina; Sunasee, Rajesh

    2017-01-01

    Cellulose nanocrystals (CNCs) have emerged as promising candidates for a number of bio-applications. Surface modification of CNCs continues to gain significant research interest as it imparts new properties to the surface of the nanocrystals for the design of multifunctional CNCs-based materials. A small chemical surface modification can potentially lead to drastic behavioral changes of cell-material interactions thereby affecting the intended bio-application. In this work, unmodified CNCs were covalently decorated with four different organic moieties such as a diaminobutane fragment, a cyclic oligosaccharide ( β -cyclodextrin), a thermoresponsive polymer (poly[ N -isopropylacrylamide]), and a cationic aminomethacrylamide-based polymer using different synthetic covalent methods. The effect of surface coatings of CNCs and the respective dose-response of the above organic moieties on the cell viability were evaluated on mammalian cell cultures (J774A.1 and MFC-7), using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphe-nyltetrazolium bromide and lactate dehydrogenase assays. Overall, the results indicated that cells exposed to surface-coated CNCs for 24 h did not display major changes in cell viability, membrane permeability as well as cell morphology. However, with longer exposure, all these parameters were somewhat affected, which appears not to be correlated with either anionic or cationic surface coatings of CNCs used in this study.

  19. Evaluation of Surface Characteristics of Denture Base Using Organic-Inorganic Hybrid Coating: An SEM Study.

    Science.gov (United States)

    Aa, Jafari; Mh, Lotfi-Kamran; M, Ghafoorzadeh; Sm, Shaddel

    2017-06-01

    Despite the numerous positive features of acrylic denture base, there are a number of undeniable associated disadvantages. The properties of denture base have been improved through various interventions including application of different types of filler and coatings. This study aimed to evaluate the surface roughness, thickness and coating quality of organic-inorganic coating on the denture base through scanning electron microscopy. Moreover, the colour change was evaluated visually. The organic-inorganic hybrid coatings were prepared. Acrylic discs of 10×10 mm were fabricated. The test discs were dipped in the hybrid coating and cured. In order to evaluate the surface roughness and coating thickness, the surface and cross-section of the samples in both coated and control groups were subjected to scanning electron microscopy. The colour change and transparency were visually evaluated with naked eyes. The data were statistically analyzed by student's t test. The hybrid materials perfectly covered all the surfaces of acrylic resin and established proper thickness. The coated group seemed smoother and flatter than the control group; however, the difference was not statistically significant ( for all parameters p > 0.05). It was quite a thin coating and no perceptible colour change was observed. The hybrid coating maintained good binding, caused no noticeable discoloration, and thoroughly covered the acrylic resin surface with uniform delicate thickness. It also slightly improved the acrylic resin surface roughness.

  20. Social organization in the Minority Game model

    Science.gov (United States)

    Slanina, František

    2000-10-01

    We study the role of imitation within the Minority Game model of market. The players can exchange information locally, which leads to formation of groups which act as if they were single players. Coherent spatial areas of rich and poor agents result. We found that the global effectivity is optimized at certain value of the imitation probability, which decreases with increasing memory length. The social tensions are suppressed for large imitation probability, but generally the requirements of high global effectivity and low social tensions are in conflict.

  1. Modelling the self-organization and collapse of complex networks

    Indian Academy of Sciences (India)

    Modelling the self-organization and collapse of complex networks. Sanjay Jain Department of Physics and Astrophysics, University of Delhi Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore Santa Fe Institute, Santa Fe, New Mexico.

  2. Modeling Apple Surface Temperature Dynamics Based on Weather Data

    Directory of Open Access Journals (Sweden)

    Lei Li

    2014-10-01

    Full Text Available The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed was recorded for seven hours between 11:00–18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of “Fuji” apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management.

  3. Chemical characterization of detrital sugar chains with peptides in oceanic surface particulate organic matter

    Science.gov (United States)

    Tsukasaki, A.; Nishida, T.; Tanoue, E.

    2016-02-01

    For better understanding of the dynamics of organic matter in the ocean interior, particulate organic matter (POM) in oceanic surface water is a key material as a starting material in food chain and biological carbon pump, and the source of dissolved organic matter. POM consists of a mixture of non-living POM (detritus) and small amount of living POM (organisms). Particulate combined amino acids (PCAAs) are one of the major components of POM and the most important source of nitrogen and carbon for heterotrophic organisms in marine environments. In our previous studies of molecular-level characterization of PCAAs using electrophoretic separation (SDS-PAGE: sodium dodecyl sulfate-polyacrylamide gel electrophoresis) with specific detection of protein/peptide and sugar chains, we reported that most of PCAAs existed as small-sized peptide chains with carbohydrate-rich remnants. Although carbohydrates are one of the major carbon components of POM, the details of molecular-level structures including sugar chains are unknown. In this study, we applied electrophoretic separation for sugar chains (FACE: fluorophore-assisted carbohydrate electrophoresis) to the POM samples collected from the surface water of the Pacific Ocean. The results showed that sugar chains with various degree of polymerization were detected in POM. The possible roles of such sugar chains in marine biogeochemical cycle of organic matter are discussed in the presentation.

  4. How valuable are model organisms for transposable element studies?

    Science.gov (United States)

    Kidwell, M G; Evgen'ev, M B

    1999-01-01

    Model organisms have proved to be highly informative for many types of genetic studies involving 'conventional' genes. The results have often been successfully generalized to other closely related organisms and also, perhaps surprisingly frequently, to more distantly related organisms. Because of the wealth of previous knowledge and their availability and convenience, model organisms were often the species of choice for many of the earlier studies of transposable elements. The question arises whether the results of genetic studies of transposable elements in model organisms can be extrapolated in the same ways as those of conventional genes? A number of observations suggest that special care needs to be taken in generalizing the results from model organisms to other species. A hallmark of many transposable elements is their ability to amplify rapidly in species genomes. Rapid spread of a newly invaded element throughout a species range has also been demonstrated. The types and genomic copy numbers of transposable elements have been shown to differ greatly between some closely related species. Horizontal transfer of transposable elements appears to be more frequent than for nonmobile genes. Furthermore, the population structure of some model organisms has been subject to drastic recent changes that may have some bearing on their transposable element genomic complements. In order to initiate discussion of this question, several case studies of transposable elements in well-studied Drosophila species are presented.

  5. Adhesion of perfume-filled microcapsules to model fabric surfaces.

    Science.gov (United States)

    He, Yanping; Bowen, James; Andrews, James W; Liu, Min; Smets, Johan; Zhang, Zhibing

    2014-01-01

    The retention and adhesion of melamine formaldehyde (MF) microcapsules on a model fabric surface in aqueous solution were investigated using a customised flow chamber technique and atomic force microscopy (AFM). A cellulose film was employed as a model fabric surface. Modification of the cellulose with chitosan was found to increase the retention and adhesion of microcapsules on the model fabric surface. The AFM force-displacement data reveal that bridging forces resulting from the extension of cellulose chains dominate the adhesion between the microcapsule and the unmodified cellulose film, whereas electrostatic attraction helps the microcapsules adhere to the chitosan-modified cellulose film. The correlation between results obtained using these two complementary techniques suggests that the flow chamber device can be potentially used for rapid screening of the effect of chemical modification on the adhesion of microparticles to surfaces, reducing the time required to achieve an optimal formulation.

  6. A physically based model of global freshwater surface temperature

    Science.gov (United States)

    van Beek, Ludovicus P. H.; Eikelboom, Tessa; van Vliet, Michelle T. H.; Bierkens, Marc F. P.

    2012-09-01

    Temperature determines a range of physical properties of water and exerts a strong control on surface water biogeochemistry. Thus, in freshwater ecosystems the thermal regime directly affects the geographical distribution of aquatic species through their growth and metabolism and indirectly through their tolerance to parasites and diseases. Models used to predict surface water temperature range between physically based deterministic models and statistical approaches. Here we present the initial results of a physically based deterministic model of global freshwater surface temperature. The model adds a surface water energy balance to river discharge modeled by the global hydrological model PCR-GLOBWB. In addition to advection of energy from direct precipitation, runoff, and lateral exchange along the drainage network, energy is exchanged between the water body and the atmosphere by shortwave and longwave radiation and sensible and latent heat fluxes. Also included are ice formation and its effect on heat storage and river hydraulics. We use the coupled surface water and energy balance model to simulate global freshwater surface temperature at daily time steps with a spatial resolution of 0.5° on a regular grid for the period 1976-2000. We opt to parameterize the model with globally available data and apply it without calibration in order to preserve its physical basis with the outlook of evaluating the effects of atmospheric warming on freshwater surface temperature. We validate our simulation results with daily temperature data from rivers and lakes (U.S. Geological Survey (USGS), limited to the USA) and compare mean monthly temperatures with those recorded in the Global Environment Monitoring System (GEMS) data set. Results show that the model is able to capture the mean monthly surface temperature for the majority of the GEMS stations, while the interannual variability as derived from the USGS and NOAA data was captured reasonably well. Results are poorest for

  7. 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.

  8. Business Model Innovation in Incumbent Organizations: : Challenges and Success Routes

    OpenAIRE

    Salama, Ahmad; Parvez, Khawar

    2015-01-01

    In this thesis major challenges of creating business models at incumbents within mature industries are identified along with a mitigation plan. Pressure is upon incumbent organizations in order to keep up with the latest rapid technological advancements, the launching of startups that almost cover every field of business and the continuous change in customers’ tastes and needs. That along with various factors either forced organizations to continually reevaluate their current business models ...

  9. Reverse Osmosis Processing of Organic Model Compounds and Fermentation Broths

    Science.gov (United States)

    2006-04-01

    key species found in the fermentation broth: ethanol, butanol, acetic acid, oxalic acid, lactic acid, and butyric acid. Correlations of the rejection...AFRL-ML-TY-TP-2007-4545 POSTPRINT REVERSE OSMOSIS PROCESSING OF ORGANIC MODEL COMPOUNDS AND FERMENTATION BROTHS Robert Diltz...TELEPHONE NUMBER (Include area code) Bioresource Technology 98 (2007) 686–695Reverse osmosis processing of organic model compounds and fermentation broths

  10. Standard fire behavior fuel models: a comprehensive set for use with Rothermel's surface fire spread model

    Science.gov (United States)

    Joe H. Scott; Robert E. Burgan

    2005-01-01

    This report describes a new set of standard fire behavior fuel models for use with Rothermel's surface fire spread model and the relationship of the new set to the original set of 13 fire behavior fuel models. To assist with transition to using the new fuel models, a fuel model selection guide, fuel model crosswalk, and set of fuel model photos are provided.

  11. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

    KAUST Repository

    Ryno, Sean

    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.

  12. Estimation of shape model parameters for 3D surfaces

    DEFF Research Database (Denmark)

    Erbou, Søren Gylling Hemmingsen; Darkner, Sune; Fripp, Jurgen

    2008-01-01

    is applied to a database of 3D surfaces from a section of the porcine pelvic bone extracted from 33 CT scans. A leave-one-out validation shows that the parameters of the first 3 modes of the shape model can be predicted with a mean difference within [-0.01,0.02] from the true mean, with a standard deviation......Statistical shape models are widely used as a compact way of representing shape variation. Fitting a shape model to unseen data enables characterizing the data in terms of the model parameters. In this paper a Gauss-Newton optimization scheme is proposed to estimate shape model parameters of 3D...... surfaces using distance maps, which enables the estimation of model parameters without the requirement of point correspondence. For applications with acquisition limitations such as speed and cost, this formulation enables the fitting of a statistical shape model to arbitrarily sampled data. The method...

  13. NEW MODEL FOR QUANTIFICATION OF ICT DEPENDABLE ORGANIZATIONS RESILIENCE

    Directory of Open Access Journals (Sweden)

    Zora Arsovski

    2011-03-01

    Full Text Available Business environment today demands high reliable organizations in every segment to be competitive on the global market. Beside that, ICT sector is becoming irreplaceable in many fields of business, from the communication to the complex systems for process control and production. To fulfill those requirements and to develop further, many organizations worldwide are implementing business paradigm called - organizations resilience. Although resilience is well known term in many science fields, it is not well studied due to its complex nature. This paper is dealing with developing the new model for assessment and quantification of ICT dependable organizations resilience.

  14. Knowledge Loss: A Defensive Model In Nuclear Research Organization Memory

    International Nuclear Information System (INIS)

    Mohamad Safuan Bin Sulaiman; Muhd Noor Muhd Yunus

    2013-01-01

    Knowledge is an essential part of research based organization. It should be properly managed to ensure that any pitfalls of knowledge retention due to knowledge loss of both tacit and explicit is mitigated. Audit of the knowledge entities exist in the organization is important to identify the size of critical knowledge. It is very much related to how much know-what, know-how and know-why experts exist in the organization. This study conceptually proposed a defensive model for Nuclear Malaysia's organization memory and application of Knowledge Loss Risk Assessment (KLRA) as an important tool for critical knowledge identification. (author)

  15. Making Nonsticky Surfaces of Sticky Materials: Self-Organized Microtexturing of Viscoelastic Elastomeric Layers by Tearing.

    Science.gov (United States)

    Patil, Sandip; Deshpande, Tushar; Chaudhari, Nayantika; Singh, Yogesh R G; Raut, Janhavi; Joshi, Yogesh M; Sharma, Ashutosh

    2018-03-27

    Fabrication of large area, multiscale microtextured surfaces engineered for antiadhesion properties remains a challenge. Compared to an elastic surface, viscoelastic solids show much higher surface stickiness, tack, and adhesion owing to the increased contact area and energy dissipation. Here, we show a simple, low cost, large-area and high throughput method with roll-to-roll compatibility to fabricate multiscale, rough microstructures resistant to adhesion in a viscoelastic layer by controlled tearing of viscous film. Even a high adhesive strength viscoelastic solid layer, such as partially cured PDMS, is made nonsticky simply by its controlled tearing. The torn surface shows a fracture induced, self-organized leaflike micropattern resistant to sticking. The topography and adhesion strength of these structures are readily tuned by changing the tearing speed and the film thickness. The microtexture displays a springlike recovery, low adhesive strength, and easy release properties even under the high applied loads.

  16. The Blake-Zisserman model for digital surface models segmentation

    Directory of Open Access Journals (Sweden)

    M. Zanetti

    2013-10-01

    Full Text Available The Blake-Zisserman functional is a second-order variational model for data segmentation. The model is build up of several terms, the nature and the interaction of them allow to obtain a smooth approximation of the data that preserves the constant-gradient areas morphology, which are explicitly detected by partitioning the data with the graph of two special functions: the edge-detector function, which detects discontinuities of the datum, and the edge/crease-detector function, which also detects discontinuities of the gradient. First, the main features of the model are presented to justify the sense of the application of the model to DSMs. It is stressed the fact that the model can yield an almost piecewise-linear approximation of the data. This result is certainly of some interest for the specific application of the model to urban DSMs. Then, an example of its application is presented and the results are discussed to highlight how the features of the model affect the model outputs. The smooth approximation of the data produced by the model is thought to be a better candidate for further processing. In this sense, the application of the Blake-Zisserman model can be seen as a useful preprocessing step in the chain of DSMs processing. Eventually, some perspectives are presented to show some promising applications and developments of the Blake-Zisserman model.

  17. Gamma-ray and surface organic results of the robotic survey of Pit 9 at INEL

    International Nuclear Information System (INIS)

    Clegg, B.; Rowland, M.; Pence, J.

    1991-09-01

    The Buried Waste Robotics Program demonstrated and evaluated robotic techniques to non-invasively characterize a representative radiological burial area at the Idaho National Engineering Laboratory (ML). Lawrence Livermore National Laboratory (LLNL) contributed a large, NaI gamma-ray detector system and a photo-ionization organics detector to this program. This Program mounted multiple geophysics, nucleonic, and chemical sensor systems on the Solder Robot Interface Program (SRIP) remotely operated vehicle. These sensors simultaneously collected radiological waste-site, surface characterization data on Pit 9 radiological burial area, and the Cold Test Pit (CTP), off-site control area. LLNL sensors found no radiological waste at the CTP control area, however, we easily detected the natural thorium series, the potassium radionuclides and trace worldwide fallout cesium. Earlier manual measurements indicated no significant data error invoked by the vehicle on our gamma-ray and organic sensor systems. Thick soil overburden at the Subsurface Disposal Area (SDA), Pit 9, permitted radiological, but no isotopic determinations. A flood of scattered photons from the buried waste allows a surface, spatial radiological dose assessment. We found no evidence of surface-evolving organics, sensitive to photo-ionization detection. The observed signals can safely guide a remediation excavation. The vehicle-supported multiple measurements enhanced the data collection efficiency. Data provided site-surface characterization, quickly and safely in potentially hazardous areas. However, a large, buried-waste site will require subsurface access for detailed characterization

  18. Surface plasmon enhanced organic light emitting diodes by gold nanoparticles with different sizes

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Chia-Yuan; Chen, Ying-Chung [Department of Electrical Engineering, National Sun Yat-Sen University, Kaohsiung, Taiwan (China); Chen, Kan-Lin [Department of Electronic Engineering, Fortune Institute of Technology, Kaohsiung, Taiwan (China); Huang, Chien-Jung, E-mail: chien@nuk.edu.tw [Department of Applied Physics, National University of Kaohsiung, Kaohsiung, Taiwan (China)

    2015-11-30

    Highlights: • Different varieties, sizes, and shapes for nanoparticles will generate different surface plasmon resonance effects in the devices. • The red-shift phenomenon for absorption peaks is because of an increasing contribution of higher-order plasmon modes for the larger gold nanoparticles. • The mobility of electrons in the electron-transport layer of organic light-emitting diodes is a few orders of magnitude lower than that of holes in the hole-transport layer of organic light-emitting diodes. - Abstract: The influence of gold nanoparticles (GNPs) with different sizes doped into (poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate)) (PEDOT:PSS) on the performance of organic light-emitting diodes is investigated in this study. The current efficiency of the device, at a current density of 145 mA/cm, with PEDOT:PSS doped with GNPs of 8 nm is about 1.57 times higher than that of the device with prime PEDOT:PSS because the absorption peak of GNPs is closest to the photoluminescence peak of the emission layer, resulting in maximum surface plasmon resonance effect in the device. In addition, the surface-enhanced Raman scattering spectroscopy also reveals the maximum surface plasmon resonance effect in the device when the mean particle size of GNPs is 8 nm.

  19. Mapping the surface of Escherichia coli peptide deformylase by NMR with organic solvents.

    Science.gov (United States)

    Byerly, Douglas W; McElroy, Craig A; Foster, Mark P

    2002-07-01

    Identifying potential ligand binding sites on a protein surface is an important first step for targeted structure-based drug discovery. While performing control experiments with Escherichia coli peptide deformylase (PDF), we noted that the organic solvents used to solubilize some ligands perturbed many of the same resonances in PDF as the small molecule inhibitors. To further explore this observation, we recorded (15)N HSQC spectra of E. coli peptide deformylase (PDF) in the presence of trace quantities of several simple organic solvents (acetone, DMSO, ethanol, isopropanol) and identified their sites of interaction from local perturbation of amide chemical shifts. Analysis of the protein surface structure revealed that the ligand-induced shift perturbations map to the active site and one additional surface pocket. The correlation between sites of solvent and inhibitor binding highlights the utility of organic solvents to rapidly and effectively validate and characterize binding sites on proteins prior to designing a drug discovery screen. Further, the solvent-induced perturbations have implications for the use of organic solvents to dissolve candidate ligands in NMR-based screens.

  20. Modeling and analysis for surface roughness and material removal ...

    African Journals Online (AJOL)

    user

    terms of cutting parameters is also developed using regression modeling. The results indicate that the developed model is suitable for prediction of surface roughness and material removal rate in machining of unidirectional glass fiber reinforced plastics (UD-GFRP) composites. The predicted values and measured values ...

  1. Modeling Alaska boreal forests with a controlled trend surface approach

    Science.gov (United States)

    Mo Zhou; Jingjing Liang

    2012-01-01

    An approach of Controlled Trend Surface was proposed to simultaneously take into consideration large-scale spatial trends and nonspatial effects. A geospatial model of the Alaska boreal forest was developed from 446 permanent sample plots, which addressed large-scale spatial trends in recruitment, diameter growth, and mortality. The model was tested on two sets of...

  2. Modelling surface run-off and trends analysis over India

    Indian Academy of Sciences (India)

    responsible for run-off generation plays a major role in run-off modelling at region scales. Remote sensing, GIS and advancement of the computer technology based evaluation of land surface prop- erties at spatial and temporal scales are very useful input data for hydrological models. Using remote sensing data is not only ...

  3. Modeling and analysis for surface roughness and material removal ...

    African Journals Online (AJOL)

    International Journal of Engineering, Science and Technology ... A multiple objective utility model has been studied to optimize both the dependent parameters. ... Keywords: UD-GFRP composites, ANOVA, multi response optimization, utility concept, regression modeling, surface roughness, material removal rate, ...

  4. Modified Critical State Two-Surface Plasticity Model for Sands

    DEFF Research Database (Denmark)

    Sørensen, Kris Wessel; Nielsen, Søren Kjær; Shajarati, Amir

    This article describes the outline of a numerical integration scheme for a critical state two-surface plasticity model for sands. The model is slightly modified by LeBlanc (2008) compared to the original formulation presented by Manzari and Dafalias (1997) and has the ability to correctly model...... the stress-strain response of sands. The model is versatile and can be used to simulate drained and undrained conditions, due to the fact that the model can efficiently calculate change in void ratio as well as pore pressure. The objective of the constitutive model is to investigate if the numerical...

  5. Modeling Secondary Organic Aerosols over Europe: Impact of Activity Coefficients and Viscosity

    Science.gov (United States)

    Kim, Y.; Sartelet, K.; Couvidat, F.

    2014-12-01

    Semi-volatile organic species (SVOC) can condense on suspended particulate materials (PM) in the atmosphere. The modeling of condensation/evaporation of SVOC often assumes that gas-phase and particle-phase concentrations are at equilibrium. However, recent studies show that secondary organic aerosols (SOA) may not be accurately represented by an equilibrium approach between the gas and particle phases, because organic aerosols in the particle phase may be very viscous. The condensation in the viscous liquid phase is limited by the diffusion from the surface of PM to its core. Using a surrogate approach to represent SVOC, depending on the user's choice, the secondary organic aerosol processor (SOAP) may assume equilibrium or model dynamically the condensation/evaporation between the gas and particle phases to take into account the viscosity of organic aerosols. The model is implemented in the three-dimensional chemistry-transport model of POLYPHEMUS. In SOAP, activity coefficients for organic mixtures can be computed using UNIFAC for short-range interactions between molecules and AIOMFAC to also take into account the effect of inorganic species on activity coefficients. Simulations over Europe are performed and POLYPHEMUS/SOAP is compared to POLYPHEMUS/H2O, which was previously used to model SOA using the equilibrium approach with activity coefficients from UNIFAC. Impacts of the dynamic approach on modeling SOA over Europe are evaluated. The concentrations of SOA using the dynamic approach are compared with those using the equilibrium approach. The increase of computational cost is also evaluated.

  6. Influence of dissolved organic carbon content on modelling natural organic matter acid-base properties.

    Science.gov (United States)

    Garnier, Cédric; Mounier, Stéphane; Benaïm, Jean Yves

    2004-10-01

    Natural organic matter (NOM) behaviour towards proton is an important parameter to understand NOM fate in the environment. Moreover, it is necessary to determine NOM acid-base properties before investigating trace metals complexation by natural organic matter. This work focuses on the possibility to determine these acid-base properties by accurate and simple titrations, even at low organic matter concentrations. So, the experiments were conducted on concentrated and diluted solutions of extracted humic and fulvic acid from Laurentian River, on concentrated and diluted model solutions of well-known simple molecules (acetic and phenolic acids), and on natural samples from the Seine river (France) which are not pre-concentrated. Titration experiments were modelled by a 6 acidic-sites discrete model, except for the model solutions. The modelling software used, called PROSECE (Programme d'Optimisation et de SpEciation Chimique dans l'Environnement), has been developed in our laboratory, is based on the mass balance equilibrium resolution. The results obtained on extracted organic matter and model solutions point out a threshold value for a confident determination of the studied organic matter acid-base properties. They also show an aberrant decreasing carboxylic/phenolic ratio with increasing sample dilution. This shift is neither due to any conformational effect, since it is also observed on model solutions, nor to ionic strength variations which is controlled during all experiments. On the other hand, it could be the result of an electrode troubleshooting occurring at basic pH values, which effect is amplified at low total concentration of acidic sites. So, in our conditions, the limit for a correct modelling of NOM acid-base properties is defined as 0.04 meq of total analysed acidic sites concentration. As for the analysed natural samples, due to their high acidic sites content, it is possible to model their behaviour despite the low organic carbon concentration.

  7. A 2-D model for friction of complex anisotropic surfaces

    Science.gov (United States)

    Costagliola, Gianluca; Bosia, Federico; Pugno, Nicola M.

    2018-03-01

    The friction force observed at macroscale is the result of interactions at various lower length scales that are difficult to model in a combined manner. For this reason, simplified approaches are required, depending on the specific aspect to be investigated. In particular, the dimensionality of the system is often reduced, especially in models designed to provide a qualitative description of frictional properties of elastic materials, e.g. the spring-block model. In this paper, we implement for the first time a two dimensional extension of the spring-block model, applying it to structured surfaces and investigating by means of numerical simulations the frictional behaviour of a surface in the presence of features like cavities, pillars or complex anisotropic structures. We show how friction can be effectively tuned by appropriate design of such surface features.

  8. 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.

  9. Investigating ecological speciation in non-model organisms

    DEFF Research Database (Denmark)

    Foote, Andrew David

    2012-01-01

    on killer whale evolutionary ecology in search of any difficulty in demonstrating causal links between variation in phenotype, ecology, and reproductive isolation in this non-model organism. Results: At present, we do not have enough evidence to conclude that adaptive phenotype traits linked to 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...

  10. Modelling the fate of oxidisable organic contaminants in groundwater

    DEFF Research Database (Denmark)

    Barry, D.A.; Prommer, H.; Miller, C.T.

    2002-01-01

    modelling framework is illustrated by pertinent examples, showing the degradation of dissolved organics by microbial activity limited by the availability of nutrients or electron acceptors (i.e., changing redox states), as well as concomitant secondary reactions. Two field-scale modelling examples...... are discussed, the Vejen landfill (Denmark) and an example where metal contamination is remediated by redox changes wrought by injection of a dissolved organic compound. A summary is provided of current and likely future challenges to modelling of oxidisable organics in the subsurface. (C) 2002 Elsevier Science......Subsurface contamination by organic chemicals is a pervasive environmental problem, susceptible to remediation by natural or enhanced attenuation approaches or more highly engineered methods such as pump-and-treat, amongst others. Such remediation approaches, along with risk assessment...

  11. On-surface covalent linking of organic building blocks on a bulk insulator.

    Science.gov (United States)

    Kittelmann, Markus; Rahe, Philipp; Nimmrich, Markus; Hauke, Christopher M; Gourdon, André; Kühnle, Angelika

    2011-10-25

    On-surface synthesis in ultrahigh vacuum provides a promising strategy for creating thermally and chemically stable molecular structures at surfaces. The two-dimensional confinement of the educts, the possibility of working at higher (or lower) temperatures in the absence of solvent, and the templating effect of the surface bear the potential of preparing compounds that cannot be obtained in solution. Moreover, covalently linked conjugated molecules allow for efficient electron transport and are, thus, particularly interesting for future molecular electronics applications. When having these applications in mind, electrically insulating substrates are mandatory to provide sufficient decoupling of the molecular structure from the substrate surface. So far, however, on-surface synthesis has been achieved only on metallic substrates. Here we demonstrate the covalent linking of organic molecules on a bulk insulator, namely, calcite. We deliberately employ the strong electrostatic interaction between the carboxylate groups of halide-substituted benzoic acids and the surface calcium cations to prevent molecular desorption and to reach homolytic cleavage temperatures. This allows for the formation of aryl radicals and intermolecular coupling. By varying the number and position of the halide substitution, we rationally design the resulting structures, revealing straight lines, zigzag structures, and dimers, thus providing clear evidence for the covalent linking. Our results constitute an important step toward exploiting on-surface synthesis for molecular electronics and optics applications, which require electrically insulating rather than metallic supporting substrates.

  12. Scale-adaptive surface modeling of vascular structures

    Directory of Open Access Journals (Sweden)

    Ma Xin

    2010-11-01

    Full Text Available Abstract Background The effective geometric modeling of vascular structures is crucial for diagnosis, therapy planning and medical education. These applications require good balance with respect to surface smoothness, surface accuracy, triangle quality and surface size. Methods Our method first extracts the vascular boundary voxels from the segmentation result, and utilizes these voxels to build a three-dimensional (3D point cloud whose normal vectors are estimated via covariance analysis. Then a 3D implicit indicator function is computed from the oriented 3D point cloud by solving a Poisson equation. Finally the vessel surface is generated by a proposed adaptive polygonization algorithm for explicit 3D visualization. Results Experiments carried out on several typical vascular structures demonstrate that the presented method yields both a smooth morphologically correct and a topologically preserved two-manifold surface, which is scale-adaptive to the local curvature of the surface. Furthermore, the presented method produces fewer and better-shaped triangles with satisfactory surface quality and accuracy. Conclusions Compared to other state-of-the-art approaches, our method reaches good balance in terms of smoothness, accuracy, triangle quality and surface size. The vessel surfaces produced by our method are suitable for applications such as computational fluid dynamics simulations and real-time virtual interventional surgery.

  13. Organic adsorbates on metal surfaces. PTCDA and NTCDA on AG(110)

    Energy Technology Data Exchange (ETDEWEB)

    Abbasi, Afshin

    2010-02-22

    , the inclusion of the major part of the attractive van-der-Waals interaction brings the adsorbate back to an arrangement close to parallel to the substrate, with very small differences in height between the different subunits. With respect to experimental data obtained on Ag(111), the calculated distance between adsorbate and substrate is somewhat smaller, indicating that the open Ag(110) surface interacts more strongly with the organic compounds. This is consistent with the fact that only Ag(110) induces a brickwall unit cell of the adsorbate, a clear sign for a particularly large adsorption energy. The resulting model geometries are analysed in terms of cohesive energy, Mulliken charges, core level shifts, and vibrational properties. (orig.)

  14. 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

  15. Surface Plasmon-Induced Band Gap in the Photocurrent Response of Organic Solar Cells

    Directory of Open Access Journals (Sweden)

    Ribal Georges Sabat

    2010-01-01

    Full Text Available A 260 nm layer of organic bulk heterojunction blend of the polymer poly(3-hexylthiophene (P3HT and the fullerene [6,6]-phenyl C61-butyric (PCBM was spin-coated in between aluminum and gold electrodes, respectively, on top of a laser inscribed azo polymer surface-relief diffraction grating. Angle-dependent surface plasmons (SPs with a large band gap were observed in the normalized photocurrent by the P3HT-PCBM layer as a function of wavelength. The SP-induced photocurrents were also investigated as a function of the grating depth and spacing.

  16. A new corresponding state-based correlation for the surface tension of organic fatty acids

    Science.gov (United States)

    Zhang, Cuihua; Tian, Jianxiang; Zheng, Mengmeng; Yi, Huili; Zhang, Laibin; Liu, Shuzhen

    2018-01-01

    In this paper, we proposed a new corresponding state-based correlation for organic fatty (aliphatic, carboxylic and polyfunctional) acids. By using the recently published surface tension data of the 99 acids [A. Mulero and I. Cachadiña, J. Phys. Chem. Ref. Data 45 (2016) 033105] and comparing with the recently published other corresponding state correlations, we found that this correlation reproduces the lowest absolute average deviation (AAD) values for 82 acids out of the 99 acids. It can reproduce the surface tension data with AAD less than 10% for 89 out of the 99 acids.

  17. 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...... experimentally with angular-resolved leakage radiation spectroscopy for normal incidence of the excitation beam. Both measurements and simulations show asymmetric excitation of left- and right-propagating SH-SPPs, which is explained as an effect of fiber molecules being oriented at an angle relative...... to the silver film surface....

  18. Surface plasmon enhanced organic solar cells with a MoO3 buffer layer.

    Science.gov (United States)

    Su, Zisheng; Wang, Lidan; Li, Yantao; Zhang, Guang; Zhao, Haifeng; Yang, Haigui; Ma, Yuejia; Chu, Bei; Li, Wenlian

    2013-12-26

    High-efficiency surface plasmon enhanced 1,1-bis-(4-bis(4-methyl-phenyl)-amino-phenyl)-cyclohexane:C70 small molecular bulk heterojunction organic solar cells with a MoO3 anode buffer layer have been demonstrated. The optimized device based on thermal evaporated Ag nanoparticles (NPs) shows a power conversion efficiency of 5.42%, which is 17% higher than the reference device. The improvement is attributed to both the enhanced conductivity and increased absorption due to the near-field enhancement of the localized surface plasmon resonance of Ag NPs.

  19. Surface Winds and Dust Biases in Climate Models

    Science.gov (United States)

    Evan, A. T.

    2018-01-01

    An analysis of North African dust from models participating in the Fifth Climate Models Intercomparison Project (CMIP5) suggested that, when forced by observed sea surface temperatures, these models were unable to reproduce any aspects of the observed year-to-year variability in dust from North Africa. Consequently, there would be little reason to have confidence in the models' projections of changes in dust over the 21st century. However, no subsequent study has elucidated the root causes of the disagreement between CMIP5 and observed dust. Here I develop an idealized model of dust emission and then use this model to show that, over North Africa, such biases in CMIP5 models are due to errors in the surface wind fields and not due to the representation of dust emission processes. These results also suggest that because the surface wind field over North Africa is highly spatially autocorrelated, intermodel differences in the spatial structure of dust emission have little effect on the relative change in year-to-year dust emission over the continent. I use these results to show that similar biases in North African dust from the NASA Modern Era Retrospective analysis for Research and Applications (MERRA) version 2 surface wind field biases but that these wind biases were not present in the first version of MERRA.

  20. ESTABLISHMENT FOR BREAKEVEN POINT IN ORGANIC FARMS WHOSE SURFACE IS LESS THAN 5 HECTARES

    Directory of Open Access Journals (Sweden)

    Anișoara CHIHAIA

    2014-12-01

    Full Text Available Organic agriculture is economically viable, respond the exigencies demand for healthy food and high quality is an agriculture which guarantees the protection and enhancement of natural resources in the long term and forward them unaltered future generations. The paper aims to establish breakeven in organic farm with surface less than five hectares farm which benefits from substantial financial compensation. We considered that the relevant calculation method is the calculation of profitability using gross margin calculating for each type of activity on the farm. In the absence of this support the activity in ecological system production would not be profitable one.

  1. Modelling cell motility and chemotaxis with evolving surface finite elements.

    Science.gov (United States)

    Elliott, Charles M; Stinner, Björn; Venkataraman, Chandrasekhar

    2012-11-07

    We present a mathematical and a computational framework for the modelling of cell motility. The cell membrane is represented by an evolving surface, with the movement of the cell determined by the interaction of various forces that act normal to the surface. We consider external forces such as those that may arise owing to inhomogeneities in the medium and a pressure that constrains the enclosed volume, as well as internal forces that arise from the reaction of the cells' surface to stretching and bending. We also consider a protrusive force associated with a reaction-diffusion system (RDS) posed on the cell membrane, with cell polarization modelled by this surface RDS. The computational method is based on an evolving surface finite-element method. The general method can account for the large deformations that arise in cell motility and allows the simulation of cell migration in three dimensions. We illustrate applications of the proposed modelling framework and numerical method by reporting on numerical simulations of a model for eukaryotic chemotaxis and a model for the persistent movement of keratocytes in two and three space dimensions. Movies of the simulated cells can be obtained from http://homepages.warwick.ac.uk/∼maskae/CV_Warwick/Chemotaxis.html.

  2. Surface Structures of Model Metal Catalysts in Reactant Gases.

    Science.gov (United States)

    Tao, Franklin Feng; Ralston, Walter T; Liu, Huimin; Somorjai, Gabor A

    2018-01-18

    Atomic scale knowledge of the surface structure of a metal catalyst is essential for fundamentally understanding the catalytic reactions performed on it. A correlation between the true atomic surface structure of a metal catalyst under reaction conditions and the corresponding catalytic performance is the key in pursuing mechanistic insight at a molecular level. Here the surface structures of model, metal catalysts in both ultrahigh vacuum (UHV) and gaseous environments of CO at a wide range of pressures are discussed. The complexity of observed surface structures in CO is illustrated, driving the necessity for visualization of the catalytic metals under realistic reaction conditions. Technical barriers for visualization of metal surfaces in situ at high temperature and high pressure are discussed.

  3. Organism-level models: When mechanisms and statistics fail us

    Science.gov (United States)

    Phillips, M. H.; Meyer, J.; Smith, W. P.; Rockhill, J. K.

    2014-03-01

    Purpose: To describe the unique characteristics of models that represent the entire course of radiation therapy at the organism level and to highlight the uses to which such models can be put. Methods: At the level of an organism, traditional model-building runs into severe difficulties. We do not have sufficient knowledge to devise a complete biochemistry-based model. Statistical model-building fails due to the vast number of variables and the inability to control many of them in any meaningful way. Finally, building surrogate models, such as animal-based models, can result in excluding some of the most critical variables. Bayesian probabilistic models (Bayesian networks) provide a useful alternative that have the advantages of being mathematically rigorous, incorporating the knowledge that we do have, and being practical. Results: Bayesian networks representing radiation therapy pathways for prostate cancer and head & neck cancer were used to highlight the important aspects of such models and some techniques of model-building. A more specific model representing the treatment of occult lymph nodes in head & neck cancer were provided as an example of how such a model can inform clinical decisions. A model of the possible role of PET imaging in brain cancer was used to illustrate the means by which clinical trials can be modelled in order to come up with a trial design that will have meaningful outcomes. Conclusions: Probabilistic models are currently the most useful approach to representing the entire therapy outcome process.

  4. Assessment of Response Surface Models using Independent Confirmation Point Analysis

    Science.gov (United States)

    DeLoach, Richard

    2010-01-01

    This paper highlights various advantages that confirmation-point residuals have over conventional model design-point residuals in assessing the adequacy of a response surface model fitted by regression techniques to a sample of experimental data. Particular advantages are highlighted for the case of design matrices that may be ill-conditioned for a given sample of data. The impact of both aleatory and epistemological uncertainty in response model adequacy assessments is considered.

  5. Characterization of dissolved organic materials in surface waters within the blast zone of Mount St Helens, Washington

    Science.gov (United States)

    McKnight, Diane M.; Pereira, W.E.; Ceazan, M.L.; Wissmar, Robert C.

    1982-01-01

    After the May 18, 1980, eruption of Mount St Helens, the concentration of dissolved organic material in surface waters near the volcano increased significantly as a result of the destruction of the surrounding conifer forest. Low molecular weight organic compounds identified in the blast zone surface waters were derived from pyrolysis of plant and soil organic materials incorporated into pyroclastic flow, mud flow and debris avalanche deposits. A major fraction of the dissolved organic material consisted of high molecular weight, colored, organic acids that are similar in their general properties to aquatic fulvic acids found in more typical surface waters except for greater sulfur contents. The other major fraction of the dissolved organic material consisted of hydrophilic acids, which may include compounds capable of supporting heterotrophic microorganisms, and precursors in the formation of aquatic fulvic acids. The organic chemistry of blast zone surface waters will probably be greatly influenced by the May 18, 1980, eruption for many years. ?? 1982.

  6. Modelling of frost formation and growth on microstuctured surface

    Science.gov (United States)

    Muntaha, Md. Ali; Haider, Md. Mushfique; Rahman, Md. Ashiqur

    2016-07-01

    Frost formation on heat exchangers is an undesirable phenomenon often encountered in different applications where the cold surface with a temperature below freezing point of water is exposed to humid air. The formation of frost on the heat transfer surface results in an increase in pressure drop and reduction in heat transfer, resulting in a reduction of the system efficiency. Many factors, including the temperature and moisture content of air, cold plate temperature, surface wettability etc., are known to affect frost formation and growth. In our present study, a model for frost growth on rectangular, periodic microgroove surfaces for a range of microgroove dimension (ten to hundreds of micron) is presented. The mathematical model is developed analytically by solving the governing heat and mass transfer equations with appropriate boundary conditions using the EES (Engineering Equation Solver) software. For temperature, a convective boundary condition at frost-air interface and a fixed cold plate surface temperature is used. Instead of considering the saturation or super-saturation models, density gradient at the surface is obtained by considering experimentally-found specified heat flux. The effect of surface wettability is incorporated by considering the distribution of condensed water droplets at the early stage of frost formation. Thickness, density and thermal conductivity of frost layer on the micro-grooved surfaces are found to vary with the dimension of the grooves. The variation of density and thickness of the frost layer on these micro-grooved surfaces under natural convection is numerally determined for a range of plate temperature and air temperature conditions and is compared with experimental results found in the open literature.

  7. Retention of U(VI) onto silica in presence of model organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pham, T.T.H.; Mercier-Bion, F.; Drot, R.; Lagarde, G.; Simoni, E. [Groupe de Radiochimie, IPNO, Universite Paris 11, Orsay, 91406 (France); Lambert, J. [LCPME, 405 rue de Vandoeuvre, Villers-les-Nancy, 54600 (France)

    2008-07-01

    It is well-known that the organic matter influences the retention of ions onto mineral surfaces. However, the major part of concerned studies implies humic substances and complex solids. Another approach for identifying the sorption mechanisms is possible by studying simpler solids than those present in natural medium. So, silica is chosen as mineral surface because of its abundance in soils and of the presence of Si-O groups in clayey minerals. Uranium (VI) is selected as cation. Simple organic molecules like acetic (one carboxylic group) and oxalic (two carboxylic functions) acids are considered as models of the natural organic matter for understanding their role in the retention of U(VI) onto powders and slides of silica. Binary (organics/silica, U(VI)/silica) and ternary systems (organics/silica/U(VI)) are studied by complementary approaches. Sorption edges as function of pH are obtained by liquid scintillation methods and capillary electrophoresis. Different spectroscopic techniques are used to deduce the interactions between the organic matter and U(VI) sorbed onto the silica whose: Time-Resolved Laser induced Fluorescence Spectroscopy (TRLFS), X-ray Photoelectron Spectroscopy (XPS), Nuclear Microprobe Analysis (NMA). The results of the effect of these model organic molecules onto the U(VI) retention showed a good agreement between the different techniques. Concerning the acetic acid, there are not differences in the sorption percentages of uranyl (see the figure). All these results indicate that the uranyl-acetate complexes stay in the aqueous solution rather than sorbing onto the silica. On the contrary, oxalic acid influences the sorption of U(VI) onto the silica surface. The sorption percentage of U(VI) in the ternary system (oxalic acid/silica/U(VI)) is lower than the binary system (U(VI)/silica) (see the figure). So, the presence of oxalic acid decreases the sorption of U(VI) onto the silica surface. (authors)

  8. ORCHIDEE-SOM: modeling soil organic carbon (SOC) and dissolved organic carbon (DOC) dynamics along vertical soil profiles in Europe

    Science.gov (United States)

    Camino-Serrano, Marta; Guenet, Bertrand; Luyssaert, Sebastiaan; Ciais, Philippe; Bastrikov, Vladislav; De Vos, Bruno; Gielen, Bert; Gleixner, Gerd; Jornet-Puig, Albert; Kaiser, Klaus; Kothawala, Dolly; Lauerwald, Ronny; Peñuelas, Josep; Schrumpf, Marion; Vicca, Sara; Vuichard, Nicolas; Walmsley, David; Janssens, Ivan A.

    2018-03-01

    Current land surface models (LSMs) typically represent soils in a very simplistic way, assuming soil organic carbon (SOC) as a bulk, and thus impeding a correct representation of deep soil carbon dynamics. Moreover, LSMs generally neglect the production and export of dissolved organic carbon (DOC) from soils to rivers, leading to overestimations of the potential carbon sequestration on land. This common oversimplified processing of SOC in LSMs is partly responsible for the large uncertainty in the predictions of the soil carbon response to climate change. In this study, we present a new soil carbon module called ORCHIDEE-SOM, embedded within the land surface model ORCHIDEE, which is able to reproduce the DOC and SOC dynamics in a vertically discretized soil to 2 m. The model includes processes of biological production and consumption of SOC and DOC, DOC adsorption on and desorption from soil minerals, diffusion of SOC and DOC, and DOC transport with water through and out of the soils to rivers. We evaluated ORCHIDEE-SOM against observations of DOC concentrations and SOC stocks from four European sites with different vegetation covers: a coniferous forest, a deciduous forest, a grassland, and a cropland. The model was able to reproduce the SOC stocks along their vertical profiles at the four sites and the DOC concentrations within the range of measurements, with the exception of the DOC concentrations in the upper soil horizon at the coniferous forest. However, the model was not able to fully capture the temporal dynamics of DOC concentrations. Further model improvements should focus on a plant- and depth-dependent parameterization of the new input model parameters, such as the turnover times of DOC and the microbial carbon use efficiency. We suggest that this new soil module, when parameterized for global simulations, will improve the representation of the global carbon cycle in LSMs, thus helping to constrain the predictions of the future SOC response to global

  9. The development and evaluation of new runoff parameterization representations coupled with Noah Land Surface Model

    Science.gov (United States)

    Zheng, Z.; Zhang, W.; Xu, J.

    2011-12-01

    -XXT calculated larger runoff depth than the standard one. For the heat flux modeling, incorporating XXT in to Noah LSM accounts for increase in sensible heat flux and decrease in latent heat flux against the standard Noah LSM, which more closer to the observations. Moreover, the Noah-XXT shows drier soil layers due to the slowed down infiltration by the new parameterization, which results in a decrese soil evaporation. In summary, the improvement of runoff parameterization scheme demonstrate the importance of runoff in land surface-atmosphere interactions and calculate more reasonable results than standard Noah LSM. Continued model test and study of coupling this new runoff parameterzation scheme into WRF model will validate whether this model has the capability to describe the appropriate runoff feedbacks within the organic land surface-atmosphere system.

  10. Effect of surface organic coatings of cellulose nanocrystals on the viability of mammalian cell lines

    Directory of Open Access Journals (Sweden)

    Jimenez AS

    2017-09-01

    Full Text Available Ambar S Jimenez,1 Francesca Jaramillo,1 Usha D Hemraz,2 Yaman Boluk,3 Karina Ckless,1 Rajesh Sunasee1 1Department of Chemistry, State University of New York at Plattsburgh, Plattsburgh, NY, USA; 2National Research Council, Montreal, QC, Canada, 3Department of Civil & Environmental Engineering, University of Alberta and National Institute for Nanotechnology, National Research Council, Edmonton, AB, Canada Abstract: Cellulose nanocrystals (CNCs have emerged as promising candidates for a number of bio-applications. Surface modification of CNCs continues to gain significant research interest as it imparts new properties to the surface of the nanocrystals for the design of multifunctional CNCs-based materials. A small chemical surface modification can potentially lead to drastic behavioral changes of cell-material interactions thereby affecting the intended bio-application. In this work, unmodified CNCs were covalently decorated with four different organic moieties such as a diaminobutane fragment, a cyclic oligosaccharide (β-cyclodextrin, a thermoresponsive polymer (poly[N-isopropylacrylamide], and a cationic aminomethacrylamide-based polymer using different synthetic covalent methods. The effect of surface coatings of CNCs and the respective dose-response of the above organic moieties on the cell viability were evaluated on mammalian cell cultures (J774A.1 and MFC-7, using 3-(4,5-dimethylthiazol-2-yl-2,5-diphenyltetrazolium bromide and lactate dehydrogenase assays. Overall, the results indicated that cells exposed to surface-coated CNCs for 24 h did not display major changes in cell viability, membrane permeability as well as cell morphology. However, with longer exposure, all these parameters were somewhat affected, which appears not to be correlated with either anionic or cationic surface coatings of CNCs used in this study. Keywords: cellulose nanocrystals, surface coating, cell viability, MTT, LDH

  11. A Framework for Formal Modeling and Analysis of Organizations

    NARCIS (Netherlands)

    Jonker, C.M.; Sharpanskykh, O.; Treur, J.; P., Yolum

    2007-01-01

    A new, formal, role-based, framework for modeling and analyzing both real world and artificial organizations is introduced. It exploits static and dynamic properties of the organizational model and includes the (frequently ignored) environment. The transition is described from a generic framework of

  12. Survey of Permafrost Thaw Influence on Surface Water Dissolved Organic Matter in Sub-Arctic Alaska

    Science.gov (United States)

    Gagne, K.; Walter Anthony, K. M.; Guerard, J.

    2016-12-01

    The chemical and functional group composition of permafrost organic matter largely remains unknown. Characterizing dissolved organic matter (DOM) chemical composition offers insight into the quality and extent of the permafrost carbon pool that may mobilize and transform into smaller components or greenhouse gasses upon thaw. The Goldstream watershed in interior Alaska is underlain by discontinuous permafrost with varying stage of talik (thaw bulb) development, allowing for the comparison of thaw stage on DOM composition. Surface water samples were collected from lakes and streams in regions of the watershed with varying degrees of permafrost thaw in order to investigate seasonal variability and associated trends in DOM composition. Additionally, select permafrost cores were obtained and utilized in leachate experiments to identify the fraction and reactivity of the soil organic carbon pool leached from active layer and permafrost soil upon thaw. Leached organic moieties were compared to the total permafrost organic carbon pool and the DOM of the overlying surface water. Extracted isolates from both permafrost and active layer were characterized by 3D excitation-emission fluorescence, UV-vis spectroscopy, PARAFAC, SPR-W5-WATERGATE 1H- NMR, total organic carbon, ICP-MS, and ion chromatography, coupled with photolysis experiments to determine reactive oxygen species production to characterize potential reactivity. Differences in carbon pool composition were resolved between seasons and with the extent of permafrost thaw. This is a key first step to determine how permafrost degradation influences DOM pool composition on a molecular level, which is essential for assessing permafrost organic matter impact on biogeochemical cycling and other ecological functions as it becomes incorporated into a warming landscape.

  13. Atmospheric fluxes of organic matter to the Mediterranean Sea: contribution to the elemental C: N: P ratios of surface dissolved organic matter

    Science.gov (United States)

    Djaoudi, Kahina; Barani, Aude; Hélias-Nunige, Sandra; Van Wambeke, France; Pulido-Villena, Elvira

    2016-04-01

    It has become increasingly apparent that atmospheric transport plays an important role in the supply of macro- and micro-nutrients to the surface ocean. This atmospheric input is especially important in oligotrophic regions where the vertical supply from the subsurface is low particularly during the stratification period. Compared to its inorganic counterpart, the organic fraction of atmospheric deposition and its impact on surface ocean biogeochemistry has been poorly explored. In the ocean, carbon export to depth (and therefore, its long term storage with presumed consequences on climate) occurs both through particle sedimentation and through the transfer of dissolved organic matter (DOM) via diffusion or convection. DOM export from the surface ocean represents up to 50% of total organic carbon flux to the deep ocean in oligotrophic regions such as the Mediterranean Sea. The efficiency of this C export pathway depends, among others, on the elemental C: N: P ratios of surface DOM which might be affected by the relative contribution of microbial processes and allochthonous sources. This work reports a one-year time-series (April 2015-April 2016) of simultaneous measurements of (1) total (dry + wet) atmospheric fluxes of organic carbon, organic nitrogen, and organic phosphorus and (2) concentration of dissolved organic carbon, dissolved organic nitrogen, and dissolved organic phosphate at the surface layer (0-200 m) in the NW Mediterranean Sea. Atmospheric and oceanic surveys were conducted at the Frioul and ANTARES sites, respectively, operated by the long-term observation network MOOSE (Mediterranean Oceanic Observation System for the Environment).

  14. Detection of Volatile Organic Compound Gas Using Localized Surface Plasmon Resonance of Gold Nanoparticles

    International Nuclear Information System (INIS)

    Sri Nengsih; Akrajas Ali Umar; Muhamad Mat Salleh; Muhammad Yahaya

    2011-01-01

    This paper reports on the detection of several organic vapors using the unique characteristic of localized surface plasmon resonance (LSPR) gold nanoparticles. Gold nanoparticles on quartz substrate were prepared using seed mediated growth method. In a typical process, gold nanoparticles with average size ca. 36 nm were obtained to densely grown on the substrate. Detection of gas was based on the change in the LSPR of the gold nanoparticles film upon the exposure to the gas sample. It was found that gold nanoparticles were sensitive to the presence of volatile organic compound (VOC) gas from the change in the surface plasmon resonance (SPR) intensity. The mechanism for the detection of VOCs gas will be discussed. (author)

  15. 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.

  16. 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...... on killer whale evolutionary ecology in search of any difficulty in demonstrating causal links between variation in phenotype, ecology, and reproductive isolation in this non-model organism. Results: At present, we do not have enough evidence to conclude that adaptive phenotype traits linked to ecological...... 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...

  17. Surface photovoltage measurements and finite element modeling of SAW devices.

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, Christine

    2012-03-01

    Over the course of a Summer 2011 internship with the MEMS department of Sandia National Laboratories, work was completed on two major projects. The first and main project of the summer involved taking surface photovoltage measurements for silicon samples, and using these measurements to determine surface recombination velocities and minority carrier diffusion lengths of the materials. The SPV method was used to fill gaps in the knowledge of material parameters that had not been determined successfully by other characterization methods. The second project involved creating a 2D finite element model of a surface acoustic wave device. A basic form of the model with the expected impedance response curve was completed, and the model is ready to be further developed for analysis of MEMS photonic resonator devices.

  18. DNSC08 mean sea surface and mean dynamic topography models

    DEFF Research Database (Denmark)

    Andersen, Ole Baltazar; Knudsen, Per

    2009-01-01

    -2004. It is the first global MSS without a polar gap including all of the Arctic Ocean by including laser altimetry from the ICESat mission. The mean dynamic topography (MDT) is the quantity that bridges the geoid and the mean sea surface constraining large-scale ocean circulation. Here we present a new high...... models. This way a consistent modeling of the interannual sea level variability is carried out before different MSS and MDT models are compared. Altimetric derived physical MSS can be converted into an "inverse barometer corrected MSS'' by correcting the altimeter range for the inverse barometer effect......The Danish National Space Center data set DNSC08 mean sea surface (MSS) is a new enhanced mapping of the mean sea surface height of the worlds oceans, derived from a combination of 12 years of satellite altimetry from a total of eight different satellites covering the period 1993...

  19. TECHNICAL VISION SYSTEM FOR THE ROBOTIC MODEL OF SURFACE VESSEL

    Directory of Open Access Journals (Sweden)

    V. S. Gromov

    2016-07-01

    Full Text Available The paper presents results of work on creation of technical vision systems within the training complex for the verification of control systems by the model of surface vessel. The developed system allows determination of the coordinates and orientation angle of the object of control by means of an external video camera on one bench mark and without the need to install additional equipment on the object of control itself. Testing of the method was carried out on the robotic complex with the model of a surface vessel with a length of 430 mm; coordinates of the control object were determined with the accuracy of 2 mm. This method can be applied as a subsystem of receiving coordinates for systems of automatic control of surface vessels when testing on the scale models.

  20. 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....... This is explained both as a consequence of approaching the peak of the fibers nonlinear response at the wavelength 772 nm, and as a consequence of better coupling to SPPs due to their stronger confinement. © 2012 Optical Society...

  1. Surface complexation modeling of americium sorption onto volcanic tuff.

    Science.gov (United States)

    Ding, M; Kelkar, S; Meijer, A

    2014-10-01

    Results of a surface complexation model (SCM) for americium sorption on volcanic rocks (devitrified and zeolitic tuff) are presented. The model was developed using PHREEQC and based on laboratory data for americium sorption on quartz. Available data for sorption of americium on quartz as a function of pH in dilute groundwater can be modeled with two surface reactions involving an americium sulfate and an americium carbonate complex. It was assumed in applying the model to volcanic rocks from Yucca Mountain, that the surface properties of volcanic rocks can be represented by a quartz surface. Using groundwaters compositionally representative of Yucca Mountain, americium sorption distribution coefficient (Kd, L/Kg) values were calculated as function of pH. These Kd values are close to the experimentally determined Kd values for americium sorption on volcanic rocks, decreasing with increasing pH in the pH range from 7 to 9. The surface complexation constants, derived in this study, allow prediction of sorption of americium in a natural complex system, taking into account the inherent uncertainty associated with geochemical conditions that occur along transport pathways. Published by Elsevier Ltd.

  2. Improvement of organic solar cells by flexible substrate and ITO surface treatments

    International Nuclear Information System (INIS)

    Cheng, Yuang-Tung; Ho, Jyh-Jier; Wang, Chien-Kun; Lee, William; Lu, Chih-Chiang; Yau, Bao-Shun; Nain, Jhen-Liang; Chang, Shun-Hsyung; Chang, Chiu-Cheng; Wang, Kang L.

    2010-01-01

    In this paper, surface treatments on polyethylene terephthalate with polymeric hard coating (PET-HC) substrates are described. The effect of the contact angle on the treatment is first investigated. It has been observed that detergent is quite effective in removing organic contamination on the flexible PET-HC substrates. Next, using a DC-reactive magnetron sputter, indium tin oxide (ITO) thin films of 90 nm are grown on a substrate treated by detergent. Then, various ITO surface treatments are made for improving the performance of the finally developed organic solar cells with structure Al/P3HT:PCBM/PEDOT:PSS/ITO/PET. It is found that the parameters of the ITO including resistivity, carrier concentration, transmittance, surface morphology, and work function depended on the surface treatments and significantly influence the solar cell performance. With the optimal conditions for detergent treatment on flexible PET substrates, the ITO film with a resistivity of 5.6 x 10 -4 Ω cm and average optical transmittance of 84.1% in the visible region are obtained. The optimal ITO surface treated by detergent for 5 min and then by UV ozone for 20 min exhibits the best WF value of 5.22 eV. This improves about 8.30% in the WF compared with that of the untreated ITO film. In the case of optimal treatment with the organic photovoltaic device, meanwhile, 36.6% enhancement in short circuit current density (J sc ) and 92.7% enhancement in conversion efficiency (η) over the untreated solar cell are obtained.

  3. A self-organized criticality model for plasma transport

    International Nuclear Information System (INIS)

    Carreras, B.A.; Newman, D.; Lynch, V.E.

    1996-01-01

    Many models of natural phenomena manifest the basic hypothesis of self-organized criticality (SOC). The SOC concept brings together the self-similarity on space and time scales that is common to many of these phenomena. The application of the SOC modelling concept to the plasma dynamics near marginal stability opens new possibilities of understanding issues such as Bohm scaling, profile consistency, broad band fluctuation spectra with universal characteristics and fast time scales. A model realization of self-organized criticality for plasma transport in a magnetic confinement device is presented. The model is based on subcritical resistive pressure-gradient-driven turbulence. Three-dimensional nonlinear calculations based on this model show the existence of transport under subcritical conditions. This model that includes fluctuation dynamics leads to results very similar to the running sandpile paradigm

  4. An Ising model for metal-organic frameworks

    Science.gov (United States)

    Höft, Nicolas; Horbach, Jürgen; Martín-Mayor, Victor; Seoane, Beatriz

    2017-08-01

    We present a three-dimensional Ising model where lines of equal spins are frozen such that they form an ordered framework structure. The frame spins impose an external field on the rest of the spins (active spins). We demonstrate that this "porous Ising model" can be seen as a minimal model for condensation transitions of gas molecules in metal-organic frameworks. Using Monte Carlo simulation techniques, we compare the phase behavior of a porous Ising model with that of a particle-based model for the condensation of methane (CH4) in the isoreticular metal-organic framework IRMOF-16. For both models, we find a line of first-order phase transitions that end in a critical point. We show that the critical behavior in both cases belongs to the 3D Ising universality class, in contrast to other phase transitions in confinement such as capillary condensation.

  5. Organic matter composition of soil macropore surfaces under different agricultural management practices

    Science.gov (United States)

    Glæsner, Nadia; Leue, Marin; Magid, Jacob; Gerke, Horst H.

    2016-04-01

    Understanding the heterogeneous nature of soil, i.e. properties and processes occurring specifically at local scales is essential for best managing our soil resources for agricultural production. Examination of intact soil structures in order to obtain an increased understanding of how soil systems operate from small to large scale represents a large gap within soil science research. Dissolved chemicals, nutrients and particles are transported through the disturbed plow layer of agricultural soil, where after flow through the lower soil layers occur by preferential flow via macropores. Rapid movement of water through macropores limit the contact between the preferentially moving water and the surrounding soil matrix, therefore contact and exchange of solutes in the water is largely restricted to the surface area of the macropores. Organomineral complex coated surfaces control sorption and exchange properties of solutes, as well as availability of essential nutrients to plant roots and to the preferentially flowing water. DRIFT (Diffuse Reflectance infrared Fourier Transform) Mapping has been developed to examine composition of organic matter coated macropores. In this study macropore surfaces structures will be determined for organic matter composition using DRIFT from a long-term field experiment on waste application to agricultural soil (CRUCIAL, close to Copenhagen, Denmark). Parcels with 5 treatments; accelerated household waste, accelerated sewage sludge, accelerated cattle manure, NPK and unfertilized, will be examined in order to study whether agricultural management have an impact on the organic matter composition of intact structures.

  6. Sediment Transport Model for a Surface Irrigation System

    Directory of Open Access Journals (Sweden)

    Damodhara R. Mailapalli

    2013-01-01

    Full Text Available Controlling irrigation-induced soil erosion is one of the important issues of irrigation management and surface water impairment. Irrigation models are useful in managing the irrigation and the associated ill effects on agricultural environment. In this paper, a physically based surface irrigation model was developed to predict sediment transport in irrigated furrows by integrating an irrigation hydraulic model with a quasi-steady state sediment transport model to predict sediment load in furrow irrigation. The irrigation hydraulic model simulates flow in a furrow irrigation system using the analytically solved zero-inertial overland flow equations and 1D-Green-Ampt, 2D-Fok, and Kostiakov-Lewis infiltration equations. Performance of the sediment transport model was evaluated for bare and cropped furrow fields. The results indicated that the sediment transport model can predict the initial sediment rate adequately, but the simulated sediment rate was less accurate for the later part of the irrigation event. Sensitivity analysis of the parameters of the sediment module showed that the soil erodibility coefficient was the most influential parameter for determining sediment load in furrow irrigation. The developed modeling tool can be used as a water management tool for mitigating sediment loss from the surface irrigated fields.

  7. Concentrations and geographic distribution of selected organic pollutants in Scottish surface soils

    International Nuclear Information System (INIS)

    Rhind, S.M.; Kyle, C.E.; Kerr, C.; Osprey, M.; Zhang, Z.L.; Duff, E.I.; Lilly, A.; Nolan, A.; Hudson, G.; Towers, W.; Bell, J.; Coull, M.; McKenzie, C.

    2013-01-01

    Concentrations of selected persistent organic pollutants (POPs) representing three chemical classes (polycyclic aromatic hydrocarbons (PAH), polybrominated diphenyl ethers (PBDE) and polychlorinated biphenyls (PCB) and the organic pollutant diethylhexyl phthalate (DEHP), were determined in surface soil samples (0–5 cm) collected at 20 km grid intersects throughout Scotland over a three-year period. Detectable amounts of all chemical classes and most individual congeners were present in all samples. There were no consistent effects of soil or vegetation type, soil carbon content, pH, altitude or distance from centres of population on concentrations which exhibited extreme variation, even in adjacent samples. It is concluded that soil POPs and DEHP concentrations and associated rates of animal and human exposure were highly variable, influenced by multiple, interacting factors, and not clearly related to local sources but possibly related to wet atmospheric deposition and the organic carbon content of the soil. -- Highlights: •Concentrations of selected organic pollutants in Scottish soils were determined. •Concentrations were highly variable. •There were few effects of soil or vegetation type, soil carbon, pH or altitude. •Distance from cities was not an important determinant of concentrations. •Atmospheric deposition and soil organic carbon content may affect concentrations. -- Soil concentrations of anthropogenic persistent organic pollutants are not clearly related to soil type or pH, vegetation, altitude, or distance from pollutant sources

  8. Improvement of a land surface model for accurate prediction of surface energy and water balances

    International Nuclear Information System (INIS)

    Katata, Genki

    2009-02-01

    In order to predict energy and water balances between the biosphere and atmosphere accurately, sophisticated schemes to calculate evaporation and adsorption processes in the soil and cloud (fog) water deposition on vegetation were implemented in the one-dimensional atmosphere-soil-vegetation model including CO 2 exchange process (SOLVEG2). Performance tests in arid areas showed that the above schemes have a significant effect on surface energy and water balances. The framework of the above schemes incorporated in the SOLVEG2 and instruction for running the model are documented. With further modifications of the model to implement the carbon exchanges between the vegetation and soil, deposition processes of materials on the land surface, vegetation stress-growth-dynamics etc., the model is suited to evaluate an effect of environmental loads to ecosystems by atmospheric pollutants and radioactive substances under climate changes such as global warming and drought. (author)

  9. Regional Persistent Organic Pollutants' Environmental Impact Assessment and Control Model

    Directory of Open Access Journals (Sweden)

    Jurgis Staniskis

    2008-10-01

    Full Text Available The sources of formation, environmental distribution and fate of persistent organic pollutants (POPs are increasingly seen as topics to be addressed and solved at the global scale. Therefore, there are already two international agreements concerning persistent organic pollutants: the Protocol of 1998 to the 1979 Convention on the Long-Range Transboundary Air Pollution on Persistent Organic Pollutants (Aarhus Protocol; and the Stockholm Convention on Persistent Organic Pollutants. For the assessment of environmental pollution of POPs, for the risk assessment, for the evaluation of new pollutants as potential candidates to be included in the POPs list of the Stokholmo or/and Aarhus Protocol, a set of different models are developed or under development. Multimedia models help describe and understand environmental processes leading to global contamination through POPs and actual risk to the environment and human health. However, there is a lack of the tools based on a systematic and integrated approach to POPs management difficulties in the region.

  10. Do Lateral Flows Matter for the Hyperresolution Land Surface Modeling?

    Science.gov (United States)

    Ji, Peng; Yuan, Xing; Liang, Xin-Zhong

    2017-11-01

    Hyperresolution land surface modeling provides an unprecedented opportunity to simulate locally relevant water and energy cycle, but lateral surface and/or subsurface flows that are essential at fine scale are often neglected by most one-dimensional land surface models (LSMs). To analyze effects of lateral flows across scales, a Conjunctive Surface-Subsurface Process model, which considers soil moisture-surface flow interaction and quasi-three-dimensional subsurface flow, is implemented over a mountainous HyperHydro test bed in southwestern USA at different resolutions. Validation over more than 70 International Soil Moisture Network stations shows that there are significant improvements in soil moisture simulations from 30 km to 4 km as finer soil property and precipitation data are used, with correlation increased by 5%-16% and error decreased by 5%. Lateral surface flow has a significant influence on surface soil moisture and ground evaporation even at coarse resolution. Effect of lateral subsurface flow on soil moisture is nontrivial at 1 km or finer resolution especially over wet areas. At 100 m resolution, topography-induced lateral subsurface flow causes drier peaks and wetter valleys, decreases latent heat by 8% at peaks, while increases it by 12% at valleys. Furthermore, influences of lateral subsurface flow on ground evaporation and vegetation transpiration are more significant during dry season due to a stronger coupling between soil moisture and evapotranspiration. Therefore, it is worthy to incorporate lateral flow processes in hyperresolution LSMs to better represent water and energy heterogeneity even with limited hyperresolution meteorological and surface data.

  11. Thermal Molding of Organic Thin-Film Transistor Arrays on Curved Surfaces.

    Science.gov (United States)

    Sakai, Masatoshi; Watanabe, Kento; Ishimine, Hiroto; Okada, Yugo; Yamauchi, Hiroshi; Sadamitsu, Yuichi; Kudo, Kazuhiro

    2017-12-01

    In this work, a thermal molding technique is proposed for the fabrication of plastic electronics on curved surfaces, enabling the preparation of plastic films with freely designed shapes. The induced strain distribution observed in poly(ethylene naphthalate) films when planar sheets were deformed into hemispherical surfaces clearly indicated that natural thermal contraction played an important role in the formation of the curved surface. A fingertip-shaped organic thin-film transistor array molded from a real human finger was fabricated, and slight deformation induced by touching an object was detected from the drain current response. This type of device will lead to the development of robot fingers equipped with a sensitive tactile sense for precision work such as palpation or surgery.

  12. Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Molecule-Induced Surface Reconstruction.

    Science.gov (United States)

    Pang, Rui; Shi, Xingqiang; Van Hove, Michel A

    2016-03-30

    Fullerenes have several advantages as potential materials for organic spintronics. Through a theoretical first-principles study, we report that fullerene C60 adsorption can induce a magnetic reconstruction in a Ni(111) surface and expose the merits of the reconstructed C60/Ni(111) spinterface for molecular spintronics applications. Surface reconstruction drastically modifies the magnetic properties at both sides of the C60/Ni interface. Three outstanding properties of the reconstructed structure are revealed, which originate from reconstruction enhanced spin-split π-d coupling between C60 and Ni(111): (1) the C60 spin polarization and conductance around the Fermi level are enhanced simultaneously, which can be important for read-head sensor miniaturization; (2) localized spin-polarized states appear in C60 with a spin-filter functionality; and (3) magnetocrystalline anisotropic energy and exchange coupling in the outermost Ni layer are reduced enormously. Surface reconstruction can be realized simply by controlling the annealing temperature in experiments.

  13. Impact of organic overlayers on a-Si:H/c-Si surface potential

    KAUST Repository

    Seif, Johannes P.

    2017-04-11

    Bilayers of intrinsic and doped hydrogenated amorphous silicon, deposited on crystalline silicon (c-Si) surfaces, simultaneously provide contact passivation and carrier collection in silicon heterojunction solar cells. Recently, we have shown that the presence of overlaying transparent conductive oxides can significantly affect the c-Si surface potential induced by these amorphous silicon stacks. Specifically, deposition on the hole-collecting bilayers can result in an undesired weakening of contact passivation, thereby lowering the achievable fill factor in a finished device. We test here a variety of organic semiconductors of different doping levels, overlaying hydrogenated amorphous silicon layers and silicon-based hole collectors, to mitigate this effect. We find that these materials enhance the c-Si surface potential, leading to increased implied fill factors. This opens opportunities for improved device performance.

  14. Strategies For Immobilization Of Bioactive Organic Molecules On Titanium Implant Surfaces – A Review

    Directory of Open Access Journals (Sweden)

    Panayotov Ivan V.

    2015-03-01

    Full Text Available Numerous approaches have been used to improve the tissue-implant interface of titanium (Ti and titanium alloy (Ti6Al4V. They all aim at increasing cell migration and attachment to the metal, preventing unspecific protein adsorption and improving post-implantation healing process. Promising methods for titanium and titanium alloy surface modification are based on the immobilization of biologically active organic molecules. New and interesting biochemical approaches to such surface modification include layer-by-layer deposition of polyelectrolyte films, phage display-selected surface binding peptides and self-assembled DNA monolayer systems. The present review summarizes the scientific information about these methods, which are at in vitro or in vivo development stages, and hopes to promote their future application in dental implantology and in oral and maxillofacial surgery.

  15. Thermal Molding of Organic Thin-Film Transistor Arrays on Curved Surfaces

    Science.gov (United States)

    Sakai, Masatoshi; Watanabe, Kento; Ishimine, Hiroto; Okada, Yugo; Yamauchi, Hiroshi; Sadamitsu, Yuichi; Kudo, Kazuhiro

    2017-05-01

    In this work, a thermal molding technique is proposed for the fabrication of plastic electronics on curved surfaces, enabling the preparation of plastic films with freely designed shapes. The induced strain distribution observed in poly(ethylene naphthalate) films when planar sheets were deformed into hemispherical surfaces clearly indicated that natural thermal contraction played an important role in the formation of the curved surface. A fingertip-shaped organic thin-film transistor array molded from a real human finger was fabricated, and slight deformation induced by touching an object was detected from the drain current response. This type of device will lead to the development of robot fingers equipped with a sensitive tactile sense for precision work such as palpation or surgery.

  16. Making Organisms Model Human Behavior: Situated Models in North-American Alcohol Research, 1950-onwards

    Science.gov (United States)

    Leonelli, Sabina; Ankeny, Rachel A.; Nelson, Nicole C.; Ramsden, Edmund

    2014-01-01

    Argument We examine the criteria used to validate the use of nonhuman organisms in North-American alcohol addiction research from the 1950s to the present day. We argue that this field, where the similarities between behaviors in humans and non-humans are particularly difficult to assess, has addressed questions of model validity by transforming the situatedness of non-human organisms into an experimental tool. We demonstrate that model validity does not hinge on the standardization of one type of organism in isolation, as often the case with genetic model organisms. Rather, organisms are viewed as necessarily situated: they cannot be understood as a model for human behavior in isolation from their environmental conditions. Hence the environment itself is standardized as part of the modeling process; and model validity is assessed with reference to the environmental conditions under which organisms are studied. PMID:25233743

  17. Making organisms model human behavior: situated models in North-American alcohol research, since 1950.

    Science.gov (United States)

    Ankeny, Rachel A; Leonelli, Sabina; Nelson, Nicole C; Ramsden, Edmund

    2014-09-01

    We examine the criteria used to validate the use of nonhuman organisms in North-American alcohol addiction research from the 1950s to the present day. We argue that this field, where the similarities between behaviors in humans and non-humans are particularly difficult to assess, has addressed questions of model validity by transforming the situatedness of non-human organisms into an experimental tool. We demonstrate that model validity does not hinge on the standardization of one type of organism in isolation, as often the case with genetic model organisms. Rather, organisms are viewed as necessarily situated: they cannot be understood as a model for human behavior in isolation from their environmental conditions. Hence the environment itself is standardized as part of the modeling process; and model validity is assessed with reference to the environmental conditions under which organisms are studied.

  18. MODELLING CONSUMERS' DEMAND FOR ORGANIC FOOD PRODUCTS: THE SWEDISH EXPERIENCE

    Directory of Open Access Journals (Sweden)

    Manuchehr Irandoust

    2016-07-01

    Full Text Available 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 local origin. In addition, high willingness to pay and income level will increase the probability to buy organic food, while the cultural differences and socio-demographic characteristics have no effect on consumer behaviour and attitudes towards organic food products. Policy implications are offered.

  19. Modelization of tritium transfer into the organic compartments of algae

    International Nuclear Information System (INIS)

    Bonotto, S.; Gerber, G.B.; Arapis, G.; Kirchmann, R.

    1982-01-01

    Uptake of tritium oxide and its conversion into organic tritium was studied in four different types of algae with widely varying size and growth characteristics (Acetabularia acetabulum, Boergesenia forbesii, two strains of Chlamydomonas and Dunaliella bioculata). Water in the cell and the vacuales equilibrates rapidly with external tritium water. Tritium is actively incorporated into organically bound form as the organisms grow. During the stationary phase, incorporation of tritium is slow. There exists a discrimination against the incorporation of tritium into organically bound form. A model has been elaborated taking in account these different factors. It appears that transfer of organic tritium by algae growing near the sites of release would be significant only for actively growing algae. Algae growing slowly may, however, be useful as cumulative indicators of discontinuous tritium release. (author)

  20. Application of gas chromatography-surface ionization organic mass spectrometry to forensic toxicology.

    Science.gov (United States)

    Ishii, Akira; Watanabe-Suzuki, Kanako; Seno, Hiroshi; Suzuki, Osamu; Katsumata, Yoshinao

    2002-08-25

    Surface ionization (SI), which consists in the formation of positive and negative ions along the course of thermal desorption of particles from a solid surface, was first applied as a detector for gas chromatography (GC), GC-surface ionization detection (SID); we developed many new sensitive methods for the determination of abused and other drugs by GC-SID. Recently, Fujii has devised a combination of SI and a quadrupole mass spectrometer and named this system a surface ionization organic mass spectrometer (SIOMS), which is highly selective and sensitive for organic compounds containing tertiary amino groups. We have tried to apply this mass spectrometer to forensic toxicological study; so far we have succeeded in determining important drugs-of-abuse and toxic compounds, such as phencyclidine (PCP), pethidine, pentazocine, MPTP and its derivatives from human body fluids with high sensitivity and selectivity. In this review, we describe our recent studies on the application of GC-SIOMS to forensic toxicology. Copyright 2002 Elsevier Science B.V.

  1. Out of Thin Air: Microbial Utilization of Atmospheric Gaseous Organics in the Surface Ocean

    KAUST Repository

    Arrieta, Jesus

    2016-01-20

    Volatile and semi-volatile gas-phase organic carbon (GOC) is a largely neglected component of the global carbon cycle, with poorly resolved pools and fluxes of natural and anthropogenic GOC in the biosphere. Substantial amounts of atmospheric GOC are exchanged with the surface ocean, and subsequent utilization of specific GOC compounds by surface ocean microbial communities has been demonstrated. Yet, the final fate of the bulk of the atmospheric GOC entering the surface ocean is unknown. Our data show experimental evidence of efficient use of atmospheric GOC by marine prokaryotes at different locations in the NE Subtropical Atlantic, the Arctic Ocean and the Mediterranean Sea. We estimate that between 2 and 27% of the prokaryotic carbon demand was supported by GOC with a major fraction of GOC inputs being consumed within the mixed layer. The role of the atmosphere as a key vector of organic carbon subsidizing marine microbial metabolism is a novel link yet to be incorporated into the microbial ecology of the surface ocean as well as into the global carbon budget.

  2. The effect of surface-groundwater interaction on dissolved organic carbon transformation

    Science.gov (United States)

    De Falco, Natalie; Boano, Fulvio; Arnon, Shai

    2014-05-01

    The preservation and improvement of water quality in streams is a challenging task, limited by our partial understanding of the coupling between biogeochemical and hydrological processes occurring in stream ecosystems. High potential for biogeochemical activity is found in the hyporheic zone, the saturated sediments where surface water and ground water mixes and degradation activities occur. The aim of the study was to quantifythe effect of losing and gaining flow conditions on the degradation of dissolved organic carbon (DOC). Experiments were conducted in a recirculating flume that is equipped with a drainage system that enables the control on losing and gaining fluxes. The degradation of DOC under losing and gaining conditions was studied by spiking the water with benzoic acid and monitoring the decrease in DOC concentration in the bulk water over time using an online UV/Vis spectrophotometer. In addition, the spatial and temporal change in oxygen concentrations within the benthic biofilm was measured using a Clark-type oxygen microelectrode. Preliminary results showed that DOC degradation rate was faster under higher overlying water velocity, due to enhanced delivery of DOC to the biofilm. Under both gaining and losing conditions, the DOC degradation was slower than under neutral condition, probably as a consequence of the reduction of the hyporheic exchange zone. Series of oxygen profiles under losing conditions showed a complete depletion of oxygen within the first 3 millimeters of sediment. In contrast, oxygen profiles under gaining condition showed a incomplete consumption of oxygen (usually within 1 mm), followed by an increase in the concentration of oxygen deeper in the sediments due to the upward flow of oxygenated groundwater. The results suggest that the size of the active aerobic region within the hyporheic zone is changing dynamically with the flow conditions. The effect of flow conditions on redox zonation in the hyporheic zone is expected to

  3. Dilbert-Peter model of organization effectiveness: computer simulations

    OpenAIRE

    Sobkowicz, Pawel

    2010-01-01

    We describe a computer model of general effectiveness of a hierarchical organization depending on two main aspects: effects of promotion to managerial levels and efforts to self-promote of individual employees, reducing their actual productivity. The combination of judgment by appearance in the promotion to higher levels of hierarchy and the Peter Principle (which states that people are promoted to their level of incompetence) results in fast declines in effectiveness of the organization. The...

  4. Modeling nanostructure-enhanced light trapping in organic solar cells

    DEFF Research Database (Denmark)

    Adam, Jost

    A promising approach for improving the power conversion efficiencies of organic solar cells (OSCs) is by incorporating nanostructures in their thin film architecture to improve the light absorption in the device’s active polymer layers. Here, we present a modelling framework for the prediction....... Diffraction by fractal metallic supergratings. Optics Express, 15(24), 15628–15636 (2007) [3] Goszczak, A. J. et al. Nanoscale Aluminum dimples for light trapping in organic thin films (submitted)...

  5. Near-surface Heating of Young Rift Sediment Causes Mass Production and Discharge of Reactive Dissolved Organic Matter

    Science.gov (United States)

    Lin, Yu-Shih; Koch, Boris P.; Feseker, Tomas; Ziervogel, Kai; Goldhammer, Tobias; Schmidt, Frauke; Witt, Matthias; Kellermann, Matthias Y.; Zabel, Matthias; Teske, Andreas; Hinrichs, Kai-Uwe

    2017-03-01

    Ocean margin sediments have been considered as important sources of dissolved organic carbon (DOC) to the deep ocean, yet the contribution from advective settings has just started to be acknowledged. Here we present evidence showing that near-surface heating of sediment in the Guaymas Basin, a young extensional depression, causes mass production and discharge of reactive dissolved organic matter (DOM). In the sediment heated up to ~100 °C, we found unexpectedly low DOC concentrations in the pore waters, reflecting the combined effect of thermal desorption and advective fluid flow. Heating experiments suggested DOC production to be a rapid, abiotic process with the DOC concentration increasing exponentially with temperature. The high proportions of total hydrolyzable amino acids and presence of chemical species affiliated with activated hydrocarbons, carbohydrates and peptides indicate high reactivity of the DOM. Model simulation suggests that at the local scale, near-surface heating of sediment creates short and massive DOC discharge events that elevate the bottom-water DOC concentration. Because of the heterogeneous distribution of high heat flow areas, the expulsion of reactive DOM is spotty at any given time. We conclude that hydrothermal heating of young rift sediments alter deep-ocean budgets of bioavailable DOM, creating organic-rich habitats for benthic life.

  6. Near-surface Heating of Young Rift Sediment Causes Mass Production and Discharge of Reactive Dissolved Organic Matter.

    Science.gov (United States)

    Lin, Yu-Shih; Koch, Boris P; Feseker, Tomas; Ziervogel, Kai; Goldhammer, Tobias; Schmidt, Frauke; Witt, Matthias; Kellermann, Matthias Y; Zabel, Matthias; Teske, Andreas; Hinrichs, Kai-Uwe

    2017-03-22

    Ocean margin sediments have been considered as important sources of dissolved organic carbon (DOC) to the deep ocean, yet the contribution from advective settings has just started to be acknowledged. Here we present evidence showing that near-surface heating of sediment in the Guaymas Basin, a young extensional depression, causes mass production and discharge of reactive dissolved organic matter (DOM). In the sediment heated up to ~100 °C, we found unexpectedly low DOC concentrations in the pore waters, reflecting the combined effect of thermal desorption and advective fluid flow. Heating experiments suggested DOC production to be a rapid, abiotic process with the DOC concentration increasing exponentially with temperature. The high proportions of total hydrolyzable amino acids and presence of chemical species affiliated with activated hydrocarbons, carbohydrates and peptides indicate high reactivity of the DOM. Model simulation suggests that at the local scale, near-surface heating of sediment creates short and massive DOC discharge events that elevate the bottom-water DOC concentration. Because of the heterogeneous distribution of high heat flow areas, the expulsion of reactive DOM is spotty at any given time. We conclude that hydrothermal heating of young rift sediments alter deep-ocean budgets of bioavailable DOM, creating organic-rich habitats for benthic life.

  7. Quantum Chemistry in Nanoscale Environments: Insights on Surface-Enhanced Raman Scattering and Organic Photovoltaics

    Science.gov (United States)

    Olivares-Amaya, Roberto

    The understanding of molecular effects in nanoscale environments is becoming increasingly relevant for various emerging fields. These include spectroscopy for molecular identification as well as in finding molecules for energy harvesting. Theoretical quantum chemistry has been increasingly useful to address these phenomena to yield an understanding of these effects. In the first part of this dissertation, we study the chemical effect of surface-enhanced Raman scattering (SERS). We use quantum chemistry simulations to study the metal-molecule interactions present in these systems. We find that the excitations that provide a chemical enhancement contain a mixed contribution from the metal and the molecule. Moreover, using atomistic studies we propose an additional source of enhancement, where a transition metal dopant surface could provide an additional enhancement. We also develop methods to study the electrostatic effects of molecules in metallic environments. We study the importance of image-charge effects, as well as field-bias to molecules interacting with perfect conductors. The atomistic modeling and the electrostatic approximation enable us to study the effects of the metal interacting with the molecule in a complementary fashion, which provides a better understanding of the complex effects present in SERS. In the second part of this dissertation, we present the Harvard Clean Energy Project, a high-throughput approach for a large-scale computational screening and design of organic photovoltaic materials. We create molecular libraries to search for candidates structures and use quantum chemistry, machine learning and cheminformatics methods to characterize these systems and find structure-property relations. The scale of this study requires an equally large computational resource. We rely on distributed volunteer computing to obtain these properties. In the third part of this dissertation we present our work related to the acceleration of electronic structure

  8. Surface science studies of model fuel cell electrocatalysts

    Science.gov (United States)

    Marković, N. M.; Ross, P. N.

    2002-04-01

    The purpose of this review is to discuss progress in the understanding of electrocatalytic reactions through the study of model systems with surface spectroscopies. Pure metal single crystals and well-characterized bulk alloys have been used quite successfully as models for real (commercial) electrocatalysts. Given the sheer volume of all work in electrocatalysis that is on fuel cell reactions, we will focus on electrocatalysts for fuel cells. Since Pt is the model fuel cell electrocatalyst, we will focus entirely on studies of pure Pt and Pt bimetallic alloys. The electrode reactions discussed include hydrogen oxidation/evolution, oxygen reduction, and the electrooxidation of carbon monoxide, formic acid, and methanol. Surface spectroscopies emphasized are FTIR, STM/AFM and surface X-ray scattering (SXS). The discussion focuses on the relation between the energetics of adsorption of intermediates and the reaction pathway and kinetics, and how the energetics and kinetics relate to the extrinsic properties of the model system, e.g. surface structure and/or composition. Finally, we conclude by discussing the limitations that are reached by using pure metal single crystals and well-characterized bulk alloys as models for real catalysts, and suggest some directions for developing more realistic systems.

  9. Surface growth of two kinds of particles deposition models

    International Nuclear Information System (INIS)

    Wei Wang; Cerdeira, H.A.

    1993-10-01

    The surface kinetics with diffusion of two kinds of particles (A and C) deposition models, randomlike and ballisticlike depositing on a (1 + 1)-dimensional substrate, has been studied in this paper. The scaling behaviour of the surface width for these two models is obtained for various deposition probability P of particle C (the probability of particle A, being 1 - P). We found that both models have a scaling behaviour: the surface width growth only depends on the time, W ∼ t α(p) for the early stage and W ∼ t β(P) for the intermediate time, as well as W ∼ L z for the later time with different exponents α(P) and β(P) and z for two models. In addition, there is a phase transition when the saturation surface widths are scaled to the deposition probability P for both models W(t = ∞) ∼ P γ : before and after the transition the scaling exponent γ is different. This transition is interpreted as that there are different morphologic structures when the depositing probability for one kind of particle, particle C, is larger than a critical value P c . (author). 16 refs, 5 figs, 2 tabs

  10. A land surface scheme for atmospheric and hydrologic models: SEWAB (Surface Energy and Water Balance)

    Energy Technology Data Exchange (ETDEWEB)

    Mengelkamp, H.T.; Warrach, K.; Raschke, E. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Atmosphaerenphysik

    1997-12-31

    A soil-vegetation-atmosphere-transfer scheme is presented here which solves the coupled system of the Surface Energy and Water Balance (SEWAB) equations considering partly vegetated surfaces. It is based on the one-layer concept for vegetation. In the soil the diffusion equations for heat and moisture are solved on a multi-layer grid. SEWAB has been developed to serve as a land-surface scheme for atmospheric circulation models. Being forced with atmospheric data from either simulations or measurements it calculates surface and subsurface runoff that can serve as input to hydrologic models. The model has been validated with field data from the FIFE experiment and has participated in the PILPS project for intercomparison of land-surface parameterization schemes. From these experiments we feel that SEWAB reasonably well partitions the radiation and precipitation into sensible and latent heat fluxes as well as into runoff and soil moisture Storage. (orig.) [Deutsch] Ein Landoberflaechenschema wird vorgestellt, das den Transport von Waerme und Wasser zwischen dem Erdboden, der Vegetation und der Atmosphaere unter Beruecksichtigung von teilweise bewachsenem Boden beschreibt. Im Erdboden werden die Diffusionsgleichungen fuer Waerme und Feuchte auf einem Gitter mit mehreren Schichten geloest. Das Schema SEWAB (Surface Energy and Water Balance) beschreibt die Landoberflaechenprozesse in atmosphaerischen Modellen und berechnet den Oberflaechenabfluss und den Basisabfluss, die als Eingabedaten fuer hydrologische Modelle genutzt werden koennen. Das Modell wurde mit Daten des FIFE-Experiments kalibriert und hat an Vergleichsexperimenten fuer Landoberflaechen-Schemata im Rahmen des PILPS-Projektes teilgenommen. Dabei hat sich gezeigt, dass die Aufteilung der einfallenden Strahlung und des Niederschlages in den sensiblen und latenten Waermefluss und auch in Abfluss und Speicherung der Bodenfeuchte in SEWAB den beobachteten Daten recht gut entspricht. (orig.)

  11. Exposing earth surface process model simulations to a large audience

    Science.gov (United States)

    Overeem, I.; Kettner, A. J.; Borkowski, L.; Russell, E. L.; Peddicord, H.

    2015-12-01

    The Community Surface Dynamics Modeling System (CSDMS) represents a diverse group of >1300 scientists who develop and apply numerical models to better understand the Earth's surface. CSDMS has a mandate to make the public more aware of model capabilities and therefore started sharing state-of-the-art surface process modeling results with large audiences. One platform to reach audiences outside the science community is through museum displays on 'Science on a Sphere' (SOS). Developed by NOAA, SOS is a giant globe, linked with computers and multiple projectors and can display data and animations on a sphere. CSDMS has developed and contributed model simulation datasets for the SOS system since 2014, including hydrological processes, coastal processes, and human interactions with the environment. Model simulations of a hydrological and sediment transport model (WBM-SED) illustrate global river discharge patterns. WAVEWATCH III simulations have been specifically processed to show the impacts of hurricanes on ocean waves, with focus on hurricane Katrina and super storm Sandy. A large world dataset of dams built over the last two centuries gives an impression of the profound influence of humans on water management. Given the exposure of SOS, CSDMS aims to contribute at least 2 model datasets a year, and will soon provide displays of global river sediment fluxes and changes of the sea ice free season along the Arctic coast. Over 100 facilities worldwide show these numerical model displays to an estimated 33 million people every year. Datasets storyboards, and teacher follow-up materials associated with the simulations, are developed to address common core science K-12 standards. CSDMS dataset documentation aims to make people aware of the fact that they look at numerical model results, that underlying models have inherent assumptions and simplifications, and that limitations are known. CSDMS contributions aim to familiarize large audiences with the use of numerical

  12. Validating modeled turbulent heat fluxes across large freshwater surfaces

    Science.gov (United States)

    Lofgren, B. M.; Fujisaki-Manome, A.; Gronewold, A.; Anderson, E. J.; Fitzpatrick, L.; Blanken, P.; Spence, C.; Lenters, J. D.; Xiao, C.; Charusambot, U.

    2017-12-01

    Turbulent fluxes of latent and sensible heat are important physical processes that influence the energy and water budgets of the Great Lakes. Validation and improvement of bulk flux algorithms to simulate these turbulent heat fluxes are critical for accurate prediction of hydrodynamics, water levels, weather, and climate over the region. Here we consider five heat flux algorithms from several model systems; the Finite-Volume Community Ocean Model, the Weather Research and Forecasting model, and the Large Lake Thermodynamics Model, which are used in research and operational environments and concentrate on different aspects of the Great Lakes' physical system, but interface at the lake surface. The heat flux algorithms were isolated from each model and driven by meteorological data from over-lake stations in the Great Lakes Evaporation Network. The simulation results were compared with eddy covariance flux measurements at the same stations. All models show the capacity to the seasonal cycle of the turbulent heat fluxes. Overall, the Coupled Ocean Atmosphere Response Experiment algorithm in FVCOM has the best agreement with eddy covariance measurements. Simulations with the other four algorithms are overall improved by updating the parameterization of roughness length scales of temperature and humidity. Agreement between modelled and observed fluxes notably varied with geographical locations of the stations. For example, at the Long Point station in Lake Erie, observed fluxes are likely influenced by the upwind land surface while the simulations do not take account of the land surface influence, and therefore the agreement is worse in general.

  13. Land-Surface-Atmosphere Coupling in Observations and Models

    Directory of Open Access Journals (Sweden)

    Alan K Betts

    2009-07-01

    Full Text Available The diurnal cycle and the daily mean at the land-surface result from the coupling of many physical processes. The framework of this review is largely conceptual; looking for relationships and information in the coupling of processes in models and observations. Starting from the surface energy balance, the role of the surface and cloud albedos in the shortwave and longwave fluxes is discussed. A long-wave radiative scaling of the diurnal temperature range and the night-time boundary layer is summarized. Several aspects of the local surface energy partition are presented: the role of soilwater availability and clouds; vector methods for understanding mixed layer evolution, and the coupling between surface and boundary layer that determines the lifting condensation level. Moving to larger scales, evaporation-precipitation feedback in models is discussed; and the coupling of column water vapor, clouds and precipitation to vertical motion and moisture convergence over the Amazon. The final topic is a comparison of the ratio of surface shortwave cloud forcing to the diabatic precipitation forcing of the atmosphere in ERA-40 with observations.

  14. Characterization, modeling and simulation of fused deposition modeling fabricated part surfaces

    Science.gov (United States)

    Taufik, Mohammad; Jain, Prashant K.

    2017-12-01

    Surface roughness is generally used for characterization, modeling and simulation of fused deposition modeling (FDM) fabricated part surfaces. But the average surface roughness is not able to provide the insight of surface characteristics with sharp peaks and deep valleys. It deals in the average sense for all types of surfaces, including FDM fabricated surfaces with distinct surface profile features. The present research work shows that kurtosis and skewness can be used for characterization, modeling and simulation of FDM surfaces because these roughness parameters have the ability to characterize a surface with sharp peaks and deep valleys. It can be critical in certain application areas in tribology and biomedicine, where the surface profile plays an important role. Thus, in this study along with surface roughness, skewness and kurtosis are considered to show a novel strategy to provide new transferable knowledge about FDM fabricated part surfaces. The results suggest that the surface roughness, skewness and kurtosis are significantly different at 0° and in the range (0°, 30°], [30°, 90°] of build orientation.

  15. Performance of fire behavior fuel models developed for the Rothermel Surface Fire Spread Model

    Science.gov (United States)

    Robert Ziel; W. Matt Jolly

    2009-01-01

    In 2005, 40 new fire behavior fuel models were published for use with the Rothermel Surface Fire Spread Model. These new models are intended to augment the original 13 developed in 1972 and 1976. As a compiled set of quantitative fuel descriptions that serve as input to the Rothermel model, the selected fire behavior fuel model has always been critical to the resulting...

  16. Ectocarpus: a model organism for the brown algae.

    Science.gov (United States)

    Coelho, Susana M; Scornet, Delphine; Rousvoal, Sylvie; Peters, Nick T; Dartevelle, Laurence; Peters, Akira F; Cock, J Mark

    2012-02-01

    The brown algae are an interesting group of organisms from several points of view. They are the dominant organisms in many coastal ecosystems, where they often form large, underwater forests. They also have an unusual evolutionary history, being members of the stramenopiles, which are very distantly related to well-studied animal and green plant models. As a consequence of this history, brown algae have evolved many novel features, for example in terms of their cell biology and metabolic pathways. They are also one of only a small number of eukaryotic groups to have independently evolved complex multicellularity. Despite these interesting features, the brown algae have remained a relatively poorly studied group. This situation has started to change over the last few years, however, with the emergence of the filamentous brown alga Ectocarpus as a model system that is amenable to the genomic and genetic approaches that have proved to be so powerful in more classical model organisms such as Drosophila and Arabidopsis.

  17. Stochastic Modeling and Deterministic Limit of Catalytic Surface Processes

    DEFF Research Database (Denmark)

    Starke, Jens; Reichert, Christian; Eiswirth, Markus

    2007-01-01

    Three levels of modeling, microscopic, mesoscopic and macroscopic are discussed for the CO oxidation on low-index platinum single crystal surfaces. The introduced models on the microscopic and mesoscopic level are stochastic while the model on the macroscopic level is deterministic. It can......, such that in contrast to the microscopic model the spatial resolution is reduced. The derivation of deterministic limit equations is in correspondence with the successful description of experiments under low-pressure conditions by deterministic reaction-diffusion equations while for intermediate pressures phenomena...

  18. Modelling the fate of organic micropollutants in stormwater ponds

    DEFF Research Database (Denmark)

    Vezzaro, Luca; Eriksson, Eva; Ledin, Anna

    2011-01-01

    Urban water managers need to estimate the potential removal of organic micropollutants (MP) in stormwater treatment systems to support MP pollution control strategies. This study documents how the potential removal of organic MP in stormwater treatment systems can be quantified by using multimedia...... models. The fate of four different MP in a stormwater retention pond was simulated by applying two steady-state multimedia fate models (EPI Suite and SimpleBox) commonly applied in chemical risk assessment and a dynamic multimedia fate model (Stormwater Treatment Unit Model for Micro Pollutants — STUMP...... substance inherent properties to calculate MP fate but differ in their ability to represent the small physical scale and high temporal variability of stormwater treatment systems. Therefore the three models generate different results. A Global Sensitivity Analysis (GSA) highlighted that settling...

  19. Production of High Molecular Weight Organic Compounds on the Surfaces of Amorphous Iron Silicate Catalysts: Implications for Organic Synthesis in the Solar Nebula

    Science.gov (United States)

    Gilmour, I.; Hill, H. G. M.; Pearson, V. K.; Sephton, M. A.; Nuth, J. A., III

    2002-01-01

    The high molecular weight organic products of Fischer-Tropsch/Haber-Bosch syntheses on the surfaces of Fe-silicate catalysts have been studied by GCMS. Additional information is contained in the original extended abstract.

  20. Final Technical Report: Mercury Release from Organic Matter (OM) and OM-Coated Mineral Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Kathryn L. [Univ. of Illinois, Chicago, IL (United States)

    2015-08-18

    Chemical reactions between mercury, a neurotoxin, and sulfur, an essential nutrient, in the environment control to a large extent the distribution and amount of mercury available for uptake by living organisms. The largest reservoir of sulfur in soils is in living, decaying, and dissolved natural organic matter. The decaying and dissolved organic matter can also coat the surfaces of minerals in the soil. Mercury (as a divalent cation) can bind to the sulfur species in the organic matter as well as to the bare mineral surfaces, but the extent of binding and release of this mercury is not well understood. The goals of the research were to investigate fundamental relationships among mercury, natural organic matter, and selected minerals to better understand specifically the fate and transport of mercury in contaminated soils downstream from the Y-12 plant along East Fork Poplar Creek, Tennessee, and more generally in any contaminated soil. The research focused on (1) experiments to quantify the uptake and release of mercury from two clay minerals in the soil, kaolinite and vermiculite, in the presence and absence of dissolved organic matter; (2) release of mercury from cinnabar under oxic and anoxic conditions; (3) characterization of the forms of mercury in the soil using synchrotron X-ray absorption spectroscopic techniques; and, (4) determination of molecular forms of mercury in the presence of natural organic matter. We also leveraged funding from the National Science Foundation to (5) evaluate published approaches for determining sulfur speciation in natural organic matter by fitting X-ray Absorption Near Edge Structure (XANES) spectra obtained at the sulfur K-edge and apply optimized fitting schemes to new measurements of sulfur speciation in a suite of dissolved organic matter samples from the International Humic Substances Society. Lastly, in collaboration with researchers at the University of Colorado and the U.S. Geological Survey in Boulder, Colorado, (6

  1. Mathematical model of the metal mould surface temperature optimization

    International Nuclear Information System (INIS)

    Mlynek, Jaroslav; Knobloch, Roman; Srb, Radek

    2015-01-01

    The article is focused on the problem of generating a uniform temperature field on the inner surface of shell metal moulds. Such moulds are used e.g. in the automotive industry for artificial leather production. To produce artificial leather with uniform surface structure and colour shade the temperature on the inner surface of the mould has to be as homogeneous as possible. The heating of the mould is realized by infrared heaters located above the outer mould surface. The conceived mathematical model allows us to optimize the locations of infrared heaters over the mould, so that approximately uniform heat radiation intensity is generated. A version of differential evolution algorithm programmed in Matlab development environment was created by the authors for the optimization process. For temperate calculations software system ANSYS was used. A practical example of optimization of heaters locations and calculation of the temperature of the mould is included at the end of the article

  2. Mathematical modeling for surface hardness in investment casting applications

    International Nuclear Information System (INIS)

    Singh, Rupinder

    2012-01-01

    Investment casting (IC) has many potential engineering applications. Not much work hitherto has been reported for modeling the surface hardness (SH) in IC of industrial components. In the present study, outcome of Taguchi based macro model has been used for developing a mathematical model for SH; using Buckingham's π theorem. Three input parameters namely volume/surface area (V/A) ratio of cast components, slurry layer's combination (LC) and molten metal pouring temperature were selected to give output in form of SH. This study will provide main effects of these variables on SH and will shed light on the SH mechanism in IC. The comparison with experimental results will also serve as further validation of model

  3. Modeling the Soul Surface Seal from a Filtration Perspective

    Directory of Open Access Journals (Sweden)

    N.M. Somaratne

    1998-01-01

    Full Text Available A physically based model of soil surface scaling is proposed. The governing equations are formulated on the principle of conservation of mass assuming Darcy's law applies to suspension flowing through the soil surface. The model incorporates the physics of surface sealing by mechanisms that capture suspended particles moving with infiltrating water. As a result of particle retention in the soil system, the intrinsic porosity is reduced and hulk density is increased, resulting in changes to soil hydraulic properties such as moisture retention and hydraulic conductivity. Empirical functions are developed to describe the changes of these properties as the seal develops. With this approach, the seal can be mathematically described by well defined initial and boundary conditions and transient seal properties can be simulated in a physically realistic manner.

  4. Scattering of surface waves modelled by the integral equation method

    Science.gov (United States)

    Lu, Laiyu; Maupin, Valerie; Zeng, Rongsheng; Ding, Zhifeng

    2008-09-01

    The integral equation method is used to model the propagation of surface waves in 3-D structures. The wavefield is represented by the Fredholm integral equation, and the scattered surface waves are calculated by solving the integral equation numerically. The integration of the Green's function elements is given analytically by treating the singularity of the Hankel function at R = 0, based on the proper expression of the Green's function and the addition theorem of the Hankel function. No far-field and Born approximation is made. We investigate the scattering of surface waves propagating in layered reference models imbedding a heterogeneity with different density, as well as Lamé constant contrasts, both in frequency and time domains, for incident plane waves and point sources.

  5. Wetting and free surface flow modeling for potting and encapsulation.

    Energy Technology Data Exchange (ETDEWEB)

    Brooks, Carlton, F.; Brooks, Michael J. (Los Alamos National Laboratory, Los Alamos, NM); Graham, Alan Lyman (Los Alamos National Laboratory, Los Alamos, NM); Noble, David F. (David Frederick) (.; )); Notz, Patrick K.; Hopkins, Matthew Morgan; Castaneda, Jaime N.; Mahoney, Leo James (Kansas City Plant, Kansas City, MO); Baer, Thomas A.; Berchtold, Kathryn (Los Alamos National Laboratory, Los Alamos, NM); Adolf, Douglas Brian; Wilkes, Edward Dean; Rao, Rekha Ranjana; Givler, Richard C.; Sun, Amy Cha-Tien; Cote, Raymond O.; Mondy, Lisa Ann; Grillet, Anne Mary; Kraynik, Andrew Michael

    2007-06-01

    As part of an effort to reduce costs and improve quality control in encapsulation and potting processes the Technology Initiative Project ''Defect Free Manufacturing and Assembly'' has completed a computational modeling study of flows representative of those seen in these processes. Flow solutions are obtained using a coupled, finite-element-based, numerical method based on the GOMA/ARIA suite of Sandia flow solvers. The evolution of the free surface is solved with an advanced level set algorithm. This approach incorporates novel methods for representing surface tension and wetting forces that affect the evolution of the free surface. In addition, two commercially available codes, ProCAST and MOLDFLOW, are also used on geometries representing encapsulation processes at the Kansas City Plant. Visual observations of the flow in several geometries are recorded in the laboratory and compared to the models. Wetting properties for the materials in these experiments are measured using a unique flowthrough goniometer.

  6. Computational model of surface ablation from tokamak disruptions

    International Nuclear Information System (INIS)

    Ehst, D.; Hassanein, A.

    1993-10-01

    Energy transfer to material surfaces is dominated by photon radiation through low temperature plasma vapors if tokamak disruptions are due to low kinetic energy particles ( < 100 eV). Simple models of radiation transport are derived and incorporated into a fast-running computer routine to model this process. The results of simulations are in fair agreement with plasma gun erosion tests on several metal targets

  7. Surface Properties of PAN-based Carbon Fibers Modified by Electrochemical Oxidization in Organic Electrolyte Systems

    Directory of Open Access Journals (Sweden)

    WU Bo

    2016-09-01

    Full Text Available PAN-based carbon fibers were modified by electrochemical oxidization using fatty alcohol polyoxyethylene ether phosphate (O3P, triethanolamine (TEOA and fatty alcohol polyoxyethylene ether ammonium phosphate (O3PNH4 as organic electrolyte respectively. Titration analysis, single fiber fracture strength measurement and field emission scanning electron microscopy (FE-SEM were used to evaluate the content of acidic functional group on the surface, mechanical properties and surface morphology of carbon fiber. The optimum process of electrochemical treatment obtained is at 50℃ for 2min and O3PNH4 (5%, mass fraction as the electrolyte with current density of 2A/g. In addition, the surface properties of modified carbon fibers were characterized by X-ray photoelectron spectroscopy (XPS and single fiber contact angle test. The results show that the hydrophilic acidic functional groups on the surface of carbon fiber which can enhance the surface energy are increased by the electrochemical oxidation using O3PNH4 as electrolyte, almost without any weakening to the mechanical properties of carbon fiber.

  8. Objective analysis of surface wind regimes over Israel using self-organizing maps

    Science.gov (United States)

    Berkovic, Sigalit

    2017-04-01

    The surface wind across Israel is studied using the method of Self Organizing maps (SOMs). Emphasis is made on identifying the characteristic diurnal patterns at the synoptic hours during the winter months. The investigation is made by analyzing surface wind measurements from 53 Israel Meteorological Service (IMS) stations during 2006-2012. The relation between surface wind patterns and synoptic variables (temperature, specific humidity, geopotential height and synoptic wind) is obtained from calculation of averages of these variables according to the surface wind SOMs classification. The synoptic data is derived from ECMWF ERA40 data. Under winter lows the flow over Israel is westerly with high steadiness (>0.8) and intensity (4-10 m/s). Under winter highs the flow over northern Israel is easterly with high steadiness (>0.8) and intensity. Wind intensity is proportional to the pressure gradient. Under transitional pressure gradients, the flow is determined by the local topography and the diurnal heating, its steadiness is relatively low and its intensity weakens. The wind regimes are in agreement with previous subjective and semi-objective classification studies of surface flow under the frequent synoptic classes. The ability to reconstruct subjective knowledge by an objective algorithm is crucial for future statistical climatological analysis and applications over Israel.

  9. Optimized Model Surfaces for Advanced Atomic Force Microscopy Studies of Surface Nanobubbles.

    Science.gov (United States)

    Song, Bo; Zhou, Yi; Schönherr, Holger

    2016-11-01

    The formation of self-assembled monolayers (SAMs) of binary mixtures of 16-mercaptohexadecanoic acid (MHDA) and 1-octadecanethiol (ODT) on ultraflat template-stripped gold (TSG) surfaces was systematically investigated to clarify the assembly behavior, composition, and degree of possible phase segregation in light of atomic force microscopy (AFM) studies of surface nanobubbles on these substrates. The data for SAMs on TSG were compared to those obtained by adsorption on rough evaporated gold, as reported in a previous study. Quartz crystal microbalance and surface plasmon resonance data acquired in situ on TSG indicate that similar to SAM formation on conventional evaporated gold substrates ODT and MHDA form monolayers and bilayers, respectively. The second layer on MHDA, whose formation is attributed to hydrogen bonding, can be easily removed by adequate rinsing with water. The favorable agreement of the grazing incidence reflection Fourier transform infrared (GIR FTIR) spectroscopy and contact angle data analyzed with the Israelachvili-Gee model suggests that the binary SAMs do not segregate laterally. This conclusion is fully validated by high-resolution friction force AFM observations down to a length scale of 8-10 nm, which is much smaller than the typical observed surface nanobubble radii. Finally, correspondingly functionalized TSG substrates are shown to be valuable supports for studying surface nanobubbles by AFM in water and for addressing the relation between surface functionality and nanobubble formation and properties.

  10. Models for prediction of global solar radiation on horizontal surface ...

    African Journals Online (AJOL)

    The estimation of global solar radiation continues to play a fundamental role in solar engineering systems and applications. This paper compares various models for estimating the average monthly global solar radiation on horizontal surface for Akure, Nigeria, using solar radiation and sunshine duration data covering years ...

  11. Surface-complexation modelling for describing adsorption of ...

    African Journals Online (AJOL)

    2013-06-08

    Jun 8, 2013 ... Adsorption of dissolved phosphate onto synthetic hydrous ferric oxide (HFO) was measured in the laboratory as a function of pH, ionic strength, and phosphate relative concentration. Experimental data were used to constrain optimal values of surface complexation reactions using a geochemical modeling ...

  12. Modeling marine surface microplastic transport to assess optimal removal locations

    NARCIS (Netherlands)

    Sherman, Peter; Van Sebille, Erik

    2016-01-01

    Marine plastic pollution is an ever-increasing problem that demands immediate mitigation and reduction plans. Here, a model based on satellite-tracked buoy observations and scaled to a large data set of observations on microplastic from surface trawls was used to simulate the transport of plastics

  13. Remote sensing estimates of impervious surfaces for pluvial flood modelling

    DEFF Research Database (Denmark)

    Kaspersen, Per Skougaard; Drews, Martin

    This paper investigates the accuracy of medium resolution (MR) satellite imagery in estimating impervious surfaces for European cities at the detail required for pluvial flood modelling. Using remote sensing techniques enables precise and systematic quantification of the influence of the past 30...

  14. Infrared Analysis Of Enzymes Adsorbed Onto Model Surfaces

    Science.gov (United States)

    Story, Gloria M.; Rauch, Deborah S.; Brode, Philip F.; Marcott, Curtis A.

    1989-12-01

    The adsorption of the enzymes, subtilisin BPN' and lysozyme, onto model surfaces was examined using attenuated total reflectance (ATR) infrared (IR) spectroscopy. Using a cylindrical internal reflection (CIRcle) cell with a Germanium (Ge) internal reflection element (IRE), model hydrophilic surfaces were made by plasma cleaning the IRE and model hydrophobic surfaces were made by precoating the IRE with a thin film of polystyrene. Gas chromatography (GC)-IR data collection software was used to monitor adsorption kinetics during the first five minutes after injection of the enzyme into the CIRcle cell. It was found that for both lysozyme and BPN', most of the enzyme that was going to adsorb onto the model surface did so within ten seconds after injection. Nearly an order-of-magnitude more BPN' adsorbed on the hydrophobic Ge surface than the hydrophilic one, while lysozyme adsorbed somewhat more strongly to the hydrophilic Ge surface. Overnight, the lysozyme layer continued to increase in thickness, while BPN' maintained its initial coverage. The appearance of carboxylate bands in some of the adsorbed BPN' spectra suggests the occurrence of peptide bond hydrolysis. A Au/Pd coating on the CIRcle cell o-rings had a significant effect on the adsorption of BPN'. (This coating was applied in an attempt to eliminate interfering Teflon absorption bands.) An apparent electrochemical reaction occurred, involving BPN', Ge, Au/Pd, and the salt solution used to stabilize BPN'. The result of this reaction was enhanced adsorption of the enzyme around the coated o-rings, etching of the Ge IRE at the o-ring site, and some autolysis of the enzyme. No such reaction was observed with lysozyme.

  15. Soliton surfaces associated with sigma models: differential and algebraic aspects

    International Nuclear Information System (INIS)

    Goldstein, P P; Grundland, A M; Post, S

    2012-01-01

    In this paper, we consider both differential and algebraic properties of surfaces associated with sigma models. It is shown that surfaces defined by the generalized Weierstrass formula for immersion for solutions of the CP N-1 sigma model with finite action, defined in the Riemann sphere, are themselves solutions of the Euler–Lagrange equations for sigma models. On the other hand, we show that the Euler–Lagrange equations for surfaces immersed in the Lie algebra su(N), with conformal coordinates, that are extremals of the area functional, subject to a fixed polynomial identity, are exactly the Euler–Lagrange equations for sigma models. In addition to these differential constraints, the algebraic constraints, in the form of eigenvalues of the immersion functions, are systematically treated. The spectrum of the immersion functions, for different dimensions of the model, as well as its symmetry properties and its transformation under the action of the ladder operators are discussed. Another approach to the dynamics is given, i.e. description in terms of the unitary matrix which diagonalizes both the immersion functions and the projectors constituting the model. (paper)

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

    Science.gov (United States)

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

    2017-10-25

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

  17. Towards model evaluation and identification using Self-Organizing Maps

    Directory of Open Access Journals (Sweden)

    M. Herbst

    2008-04-01

    Full Text Available The reduction of information contained in model time series through the use of aggregating statistical performance measures is very high compared to the amount of information that one would like to draw from it for model identification and calibration purposes. It has been readily shown that this loss imposes important limitations on model identification and -diagnostics and thus constitutes an element of the overall model uncertainty. In this contribution we present an approach using a Self-Organizing Map (SOM to circumvent the identifiability problem induced by the low discriminatory power of aggregating performance measures. Instead, a Self-Organizing Map is used to differentiate the spectrum of model realizations, obtained from Monte-Carlo simulations with a distributed conceptual watershed model, based on the recognition of different patterns in time series. Further, the SOM is used instead of a classical optimization algorithm to identify those model realizations among the Monte-Carlo simulation results that most closely approximate the pattern of the measured discharge time series. The results are analyzed and compared with the manually calibrated model as well as with the results of the Shuffled Complex Evolution algorithm (SCE-UA. In our study the latter slightly outperformed the SOM results. The SOM method, however, yields a set of equivalent model parameterizations and therefore also allows for confining the parameter space to a region that closely represents a measured data set. This particular feature renders the SOM potentially useful for future model identification applications.

  18. Soil Structure - A Neglected Component of Land-Surface Models

    Science.gov (United States)

    Fatichi, S.; Or, D.; Walko, R. L.; Vereecken, H.; Kollet, S. J.; Young, M.; Ghezzehei, T. A.; Hengl, T.; Agam, N.; Avissar, R.

    2017-12-01

    Soil structure is largely absent in most standard sampling and measurements and in the subsequent parameterization of soil hydraulic properties deduced from soil maps and used in Earth System Models. The apparent omission propagates into the pedotransfer functions that deduce parameters of soil hydraulic properties primarily from soil textural information. Such simple parameterization is an essential ingredient in the practical application of any land surface model. Despite the critical role of soil structure (biopores formed by decaying roots, aggregates, etc.) in defining soil hydraulic functions, only a few studies have attempted to incorporate soil structure into models. They mostly looked at the effects on preferential flow and solute transport pathways at the soil profile scale; yet, the role of soil structure in mediating large-scale fluxes remains understudied. Here, we focus on rectifying this gap and demonstrating potential impacts on surface and subsurface fluxes and system wide eco-hydrologic responses. The study proposes a systematic way for correcting the soil water retention and hydraulic conductivity functions—accounting for soil-structure—with major implications for near saturated hydraulic conductivity. Modification to the basic soil hydraulic parameterization is assumed as a function of biological activity summarized by Gross Primary Production. A land-surface model with dynamic vegetation is used to carry out numerical simulations with and without the role of soil-structure for 20 locations characterized by different climates and biomes across the globe. Including soil structure affects considerably the partition between infiltration and runoff and consequently leakage at the base of the soil profile (recharge). In several locations characterized by wet climates, a few hundreds of mm per year of surface runoff become deep-recharge accounting for soil-structure. Changes in energy fluxes, total evapotranspiration and vegetation productivity

  19. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.

    Science.gov (United States)

    Bereau, Tristan; Andrienko, Denis; von Lilienfeld, O Anatole

    2015-07-14

    Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model for multipole coefficients of atom types H, C, O, N, S, F, and Cl in any molecular conformation. The model is trained on quantum-chemical results for atoms in varying chemical environments drawn from thousands of organic molecules. Multipoles in systems with neutral, cationic, and anionic molecular charge states are treated with individual models. The models' predictive accuracy and applicability are illustrated by evaluating intermolecular interaction energies of nearly 1,000 dimers and the cohesive energy of the benzene crystal.

  20. Self-organized Criticality Model for Ocean Internal Waves

    International Nuclear Information System (INIS)

    Wang Gang; Hou Yijun; Lin Min; Qiao Fangli

    2009-01-01

    In this paper, we present a simple spring-block model for ocean internal waves based on the self-organized criticality (SOC). The oscillations of the water blocks in the model display power-law behavior with an exponent of -2 in the frequency domain, which is similar to the current and sea water temperature spectra in the actual ocean and the universal Garrett and Munk deep ocean internal wave model [Geophysical Fluid Dynamics 2 (1972) 225; J. Geophys. Res. 80 (1975) 291]. The influence of the ratio of the driving force to the spring coefficient to SOC behaviors in the model is also discussed. (general)

  1. Surface-directed molecular assembly of pentacene on monolayer graphene for high-performance organic transistors.

    Science.gov (United States)

    Lee, Wi Hyoung; Park, Jaesung; Sim, Sung Hyun; Lim, Soojin; Kim, Kwang S; Hong, Byung Hee; Cho, Kilwon

    2011-03-30

    Organic electronic devices that use graphene electrodes have received considerable attention because graphene is regarded as an ideal candidate electrode material. Transfer and lithographic processes during fabrication of patterned graphene electrodes typically leave polymer residues on the graphene surfaces. However, the impact of these residues on the organic semiconductor growth mechanism on graphene surface has not been reported yet. Here, we demonstrate that polymer residues remaining on graphene surfaces induce a stand-up orientation of pentacene, thereby controlling pentacene growth such that the molecular assembly is optimal for charge transport. Thus, pentacene field-effect transistors (FETs) using source/drain monolayer graphene electrodes with polymer residues show a high field-effect mobility of 1.2 cm(2)/V s. In contrast, epitaxial growth of pentacene having molecular assembly of lying-down structure is facilitated by π-π interaction between pentacene and the clean graphene electrode without polymer residues, which adversely affects lateral charge transport at the interface between electrode and channel. Our studies provide that the obtained high field-effect mobility in pentacene FETs using monolayer graphene electrodes arises from the extrinsic effects of polymer residues as well as the intrinsic characteristics of the highly conductive, ultrathin two-dimensional monolayer graphene electrodes.

  2. Surface reactivity of Ge[111] for organic functionalization by means of a radical-initiated reaction: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Rubio-Pereda, Pamela, E-mail: rubio.pereda@gmail.com [Centro de Investigación Científica y de Educación Superior de Ensenada 3918, Código Postal 22860, Ensenada, Baja California (Mexico); Takeuchi, Noboru, E-mail: takeuchi@cnyn.unam.mx [Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Código Postal 22800, Ensenada, Baja California (Mexico)

    2016-08-30

    Highlights: • The surface reactivity of the Ge [111] surface is studied with DFT for the attachment of organic molecules by means of a radical-initiated reaction. • A hydrogen vacancy in the hydrogen terminated Ge [111] surface exhibits an accumulation of charge and electron pairing. • These characteristics make the hydrogen vacancy less reactive for the attachment of unsaturated organic molecules. • The adsorption of acetylene is probable to occur while the adsorption of ethylene and styrene is substantially less probable to occur. • The hydrogen terminated Ge [111] surface is found to be less reactive than its two-dimensional analogue, the hydrogen-terminated germanene. - Abstract: The study of interfacial chemistry at semiconductor surfaces has become an important area of research. Functionalities such as molecular recognition, biocompatibility of surfaces, and molecular computing, could be achieved by the combinations of organic chemistry with the semiconductor technology. One way to accomplish this goal is by means of organic functionalization of semiconductor surfaces such as the bulk-terminated germanium surfaces, more specifically the Ge[111]. In this work, we theoretically study, by applying density functional theory, the surface reactivity of the bulk-terminated Ge[111] surface for organic functionalization by means of a radical-initiated reaction of unsaturated molecules such as acetylene, ethylene and styrene with a hydrogen vacancy on a previously hydrogen-terminated Ge[111] surface. Results derived from this work are compared with those obtained in our previous calculations on the germanene surface, following the same chemical route. Our calculations show an accumulation of electronic charge at the H-vacancy having as a result electron pairing due to strong lattice-electron coupling and therefore a diminished surface reactivity. Calculation of the transition states for acetylene and ethylene indicates that the surface reactivity of the

  3. Surface reactivity of Ge[111] for organic functionalization by means of a radical-initiated reaction: A DFT study

    International Nuclear Information System (INIS)

    Rubio-Pereda, Pamela; Takeuchi, Noboru

    2016-01-01

    Highlights: • The surface reactivity of the Ge [111] surface is studied with DFT for the attachment of organic molecules by means of a radical-initiated reaction. • A hydrogen vacancy in the hydrogen terminated Ge [111] surface exhibits an accumulation of charge and electron pairing. • These characteristics make the hydrogen vacancy less reactive for the attachment of unsaturated organic molecules. • The adsorption of acetylene is probable to occur while the adsorption of ethylene and styrene is substantially less probable to occur. • The hydrogen terminated Ge [111] surface is found to be less reactive than its two-dimensional analogue, the hydrogen-terminated germanene. - Abstract: The study of interfacial chemistry at semiconductor surfaces has become an important area of research. Functionalities such as molecular recognition, biocompatibility of surfaces, and molecular computing, could be achieved by the combinations of organic chemistry with the semiconductor technology. One way to accomplish this goal is by means of organic functionalization of semiconductor surfaces such as the bulk-terminated germanium surfaces, more specifically the Ge[111]. In this work, we theoretically study, by applying density functional theory, the surface reactivity of the bulk-terminated Ge[111] surface for organic functionalization by means of a radical-initiated reaction of unsaturated molecules such as acetylene, ethylene and styrene with a hydrogen vacancy on a previously hydrogen-terminated Ge[111] surface. Results derived from this work are compared with those obtained in our previous calculations on the germanene surface, following the same chemical route. Our calculations show an accumulation of electronic charge at the H-vacancy having as a result electron pairing due to strong lattice-electron coupling and therefore a diminished surface reactivity. Calculation of the transition states for acetylene and ethylene indicates that the surface reactivity of the

  4. Source Surface Models and Their Impact on Solar Wind Research

    Science.gov (United States)

    Sokolov, I. V.; Roussev, I. I.; Gombosi, T. I.; Liu, Y.

    2005-05-01

    To perform realistic modeling of the important processes in the solar corona, such as coronal mass ejections, flares, as well as the acceleration of solar particles, one needs to incorporate into the physical models any complicated pattern of the coronal magnetic field. The coronal magnetic field topology is determined by the helmet streamers (with closed field lines), the coronal holes (with open field lines) as well as the fine, but crucially important, details of the small-scale active regions. The standard practice to recover the global 3-D structure of the solar magnetic field from observations is to use the source surface model, in which the field is assumed to be potential, i.e., current-free. This approach ignores any volumetric current there may be present in the corona, and also neglects the existence of the equatorial current sheet, which starts from a height of 3-5 Rs above the solar surface. The fully potential solar magnetic field would have only closed field lines, not allowing for the solar wind to exist. In our Solar Corona model, incorparated into the Space Weather Modelling Framework, the solar magnetic field is split into two constituitive parts: one potential part which is recovered from the magnetic field data (e.g., from WSO, MWO, or MDI data) using the source surface method; and, one other non-potential part. For the potential field, we keep only the spherical harmonics decreasing with distance from the Sun or, equivalently, we use a very large value of the source surface radius. For the non-potential field, we solve the time-dependent induction equation with zero boundary condition at the solar surface. The full set of conservation laws for the MHD system is solved numerically using the BATS-R-US code. To power the solar wind in our model, we use a phenomenological turbulence model described in an earlier paper. The resulting steady-state MHD solution includes the well-resolved current sheet and helmet streamers. The modeled structure of

  5. There Is No Simple Model of the Plasma Membrane Organization

    Science.gov (United States)

    Bernardino de la Serna, Jorge; Schütz, Gerhard J.; Eggeling, Christian; Cebecauer, Marek

    2016-01-01

    Ever since technologies enabled the characterization of eukaryotic plasma membranes, heterogeneities in the distributions of its constituents were observed. Over the years this led to the proposal of various models describing the plasma membrane organization such as lipid shells, picket-and-fences, lipid rafts, or protein islands, as addressed in numerous publications and reviews. Instead of emphasizing on one model we in this review give a brief overview over current models and highlight how current experimental work in one or the other way do not support the existence of a single overarching model. Instead, we highlight the vast variety of membrane properties and components, their influences and impacts. We believe that highlighting such controversial discoveries will stimulate unbiased research on plasma membrane organization and functionality, leading to a better understanding of this essential cellular structure. PMID:27747212

  6. Expert-based versus habitat-suitability models to develop resistance surfaces in landscape genetics.

    Science.gov (United States)

    Milanesi, Pietro; Holderegger, R; Caniglia, R; Fabbri, E; Galaverni, M; Randi, E

    2017-01-01

    Landscape genetics aims to investigate functional connectivity among wild populations by evaluating the impact of landscape features on gene flow. Genetic distances among populations or individuals are generally better explained by least-cost path (LCP) distances derived from resistance surfaces than by simple Euclidean distances. Resistance surfaces reflect the cost for an organism to move through particular landscape elements. However, determining the effects of landscape types on movements is challenging. Because of a general lack of empirical data on movements, resistance surfaces mostly rely on expert knowledge. Habitat-suitability models potentially provide a more objective method to estimate resistance surfaces than expert opinions, but they have rarely been applied in landscape genetics so far. We compared LCP distances based on expert knowledge with LCP distances derived from habitat-suitability models to evaluate their performance in landscape genetics. We related all LCP distances to genetic distances in linear mixed effect models on an empirical data set of wolves (Canis lupus) from Italy. All LCP distances showed highly significant (P ≤ 0.0001) standardized β coefficients and R 2 values, but LCPs from habitat-suitability models generally showed higher values than those resulting from expert knowledge. Moreover, all LCP distances better explained genetic distances than Euclidean distances, irrespective of the approaches used. Considering our results, we encourage researchers in landscape genetics to use resistance surfaces based on habitat suitability which performed better than expert-based LCPs in explaining patterns of gene flow and functional connectivity.

  7. Surface feature based classification of plant organs from 3D laserscanned point clouds for plant phenotyping.

    Science.gov (United States)

    Paulus, Stefan; Dupuis, Jan; Mahlein, Anne-Katrin; Kuhlmann, Heiner

    2013-07-27

    Laserscanning recently has become a powerful and common method for plant parameterization and plant growth observation on nearly every scale range. However, 3D measurements with high accuracy, spatial resolution and speed result in a multitude of points that require processing and analysis. The primary objective of this research has been to establish a reliable and fast technique for high throughput phenotyping using differentiation, segmentation and classification of single plants by a fully automated system. In this report, we introduce a technique for automated classification of point clouds of plants and present the applicability for plant parameterization. A surface feature histogram based approach from the field of robotics was adapted to close-up laserscans of plants. Local geometric point features describe class characteristics, which were used to distinguish among different plant organs. This approach has been proven and tested on several plant species. Grapevine stems and leaves were classified with an accuracy of up to 98%. The proposed method was successfully transferred to 3D-laserscans of wheat plants for yield estimation. Wheat ears were separated with an accuracy of 96% from other plant organs. Subsequently, the ear volume was calculated and correlated to the ear weight, the kernel weights and the number of kernels. Furthermore the impact of the data resolution was evaluated considering point to point distances between 0.3 and 4.0 mm with respect to the classification accuracy. We introduced an approach using surface feature histograms for automated plant organ parameterization. Highly reliable classification results of about 96% for the separation of grapevine and wheat organs have been obtained. This approach was found to be independent of the point to point distance and applicable to multiple plant species. Its reliability, flexibility and its high order of automation make this method well suited for the demands of high throughput phenotyping.

  8. Device model investigation of bilayer organic light emitting diodes

    International Nuclear Information System (INIS)

    Crone, B. K.; Davids, P. S.; Campbell, I. H.; Smith, D. L.

    2000-01-01

    Organic materials that have desirable luminescence properties, such as a favorable emission spectrum and high luminescence efficiency, are not necessarily suitable for single layer organic light-emitting diodes (LEDs) because the material may have unequal carrier mobilities or contact limited injection properties. As a result, single layer LEDs made from such organic materials are inefficient. In this article, we present device model calculations of single layer and bilayer organic LED characteristics that demonstrate the improvements in device performance that can occur in bilayer devices. We first consider an organic material where the mobilities of the electrons and holes are significantly different. The role of the bilayer structure in this case is to move the recombination away from the electrode that injects the low mobility carrier. We then consider an organic material with equal electron and hole mobilities but where it is not possible to make a good contact for one carrier type, say electrons. The role of a bilayer structure in this case is to prevent the holes from traversing the device without recombining. In both cases, single layer device limitations can be overcome by employing a two organic layer structure. The results are discussed using the calculated spatial variation of the carrier densities, electric field, and recombination rate density in the structures. (c) 2000 American Institute of Physics

  9. Financial incentives: alternatives to the altruistic model of organ donation.

    Science.gov (United States)

    Siminoff, L A; Leonard, M D

    1999-12-01

    Improvements in transplantation techniques have resulted in a demand for transplantable organs that far outpaces supply. Present efforts to secure organs use an altruistic system designed to appeal to a public that will donate organs because they are needed. Efforts to secure organs under this system have not been as successful as hoped. Many refinements to the altruistic model have been or are currently being proposed, such as "required request," "mandated choice," "routine notification," and "presumed consent." Recent calls for market approaches to organ procurement reflect growing doubts about the efficacy of these refinements. Market approaches generally use a "futures market," with benefits payable either periodically or when or if organs are procured. Lump-sum arrangements could include donations to surviving family or contributions to charities or to funeral costs. Possibilities for a periodic system of payments include reduced premiums for health or life insurance, or a reciprocity system whereby individuals who periodically reaffirm their willingness to donate are given preference if they require a transplant. Market approaches do raise serious ethical issues, including potential exploitation of the poor. Such approaches may also be effectively proscribed by the 1984 National Organ Transplant Act.

  10. Model investigation of NO3 secondary organic aerosol (SOA) source and heterogeneous organic aerosol (OA) sink in the western United States

    Science.gov (United States)

    Fry, J. L.; Sackinger, K.

    2012-09-01

    The relative importance of NO3-initiated source and heterogeneous sink of organic aerosol in the western United States is investigated using the WRF/Chem regional weather and chemistry model. The model is run for the four individual months, representing the four seasons, of January, May, August, and October, to produce hourly spatial maps of surface concentrations of NO3, organic aerosol (OA), and reactive organic gases (ROG, a sum of alkene species tracked in the lumped chemical mechanism employed). These "baseline" simulations are used in conjunction with literature data on secondary organic aerosol (SOA) mass yields, average organic aerosol composition, and reactive uptake coefficients for NO3 on organic surfaces to predict SOA source and OA heterogeneous loss rates due to reactions initiated by NO3. We find both source and sink rates maximized downwind of urban centers, therefore with a varying location that depends on wind direction. Both source and sink terms are maximum in summer, and SOA source dominates over OA loss by approximately three orders of magnitude, with large day-to-day variability. The NO3 source of SOA (peak production rates of 0.4-3.0 μg kg-1 h-1) is found to be significantly larger than the heterogeneous sink of OA via NO3 surface reactions (peak loss rates of 0.5-8 × 10-4 μg kg-1 h-1).

  11. Model investigation of NO3 secondary organic aerosol (SOA source and heterogeneous organic aerosol (OA sink in the western United States

    Directory of Open Access Journals (Sweden)

    K. Sackinger

    2012-09-01

    Full Text Available The relative importance of NO3-initiated source and heterogeneous sink of organic aerosol in the western United States is investigated using the WRF/Chem regional weather and chemistry model. The model is run for the four individual months, representing the four seasons, of January, May, August, and October, to produce hourly spatial maps of surface concentrations of NO3, organic aerosol (OA, and reactive organic gases (ROG, a sum of alkene species tracked in the lumped chemical mechanism employed. These "baseline" simulations are used in conjunction with literature data on secondary organic aerosol (SOA mass yields, average organic aerosol composition, and reactive uptake coefficients for NO3 on organic surfaces to predict SOA source and OA heterogeneous loss rates due to reactions initiated by NO3. We find both source and sink rates maximized downwind of urban centers, therefore with a varying location that depends on wind direction. Both source and sink terms are maximum in summer, and SOA source dominates over OA loss by approximately three orders of magnitude, with large day-to-day variability. The NO3 source of SOA (peak production rates of 0.4–3.0 μg kg−1 h−1 is found to be significantly larger than the heterogeneous sink of OA via NO3 surface reactions (peak loss rates of 0.5–8 × 10−4 μg kg−1 h−1.

  12. Modelling and mapping the topsoil organic carbon content for Tanzania

    Science.gov (United States)

    Kempen, Bas; Kaaya, Abel; Ngonyani Mhaiki, Consolatha; Kiluvia, Shani; Ruiperez-Gonzalez, Maria; Batjes, Niels; Dalsgaard, Soren

    2014-05-01

    Soil organic carbon (SOC), held in soil organic matter, is a key indicator of soil health and plays an important role in the global carbon cycle. The soil can act as a net source or sink of carbon depending on land use and management. Deforestation and forest degradation lead to the release of vast amounts of carbon from the soil in the form of greenhouse gasses, especially in tropical countries. Tanzania has a high deforestation rate: it is estimated that the country loses 1.1% of its total forested area annually. During 2010-2013 Tanzania has been a pilot country under the UN-REDD programme. This programme has supported Tanzania in its initial efforts towards reducing greenhouse gas emission from forest degradation and deforestation and towards preserving soil carbon stocks. Formulation and implementation of the national REDD strategy requires detailed information on the five carbon pools among these the SOC pool. The spatial distribution of SOC contents and stocks was not available for Tanzania. The initial aim of this research, was therefore to develop high-resolution maps of the SOC content for the country. The mapping exercise was carried out in a collaborative effort with four Tanzanian institutes and data from the Africa Soil Information Service initiative (AfSIS). The mapping exercise was provided with over 3200 field observations on SOC from four sources; this is the most comprehensive soil dataset collected in Tanzania so far. The main source of soil samples was the National Forest Monitoring and Assessment (NAFORMA). The carbon maps were generated by means of digital soil mapping using regression-kriging. Maps at 250 m spatial resolution were developed for four depth layers: 0-10 cm, 10-20 cm, 20-30 cm, and 0-30 cm. A total of 37 environmental GIS data layers were prepared for use as covariates in the regression model. These included vegetation indices, terrain parameters, surface temperature, spectral reflectances, a land cover map and a small

  13. Spatial aggregation of land surface characteristics : impact of resolution of remote sensing data on land surface modelling

    NARCIS (Netherlands)

    Pelgrum, H.

    2000-01-01

    Land surface models describe the exchange of heat, moisture and momentum between the land surface and the atmosphere. These models can be solved regionally using remote sensing measurements as input. Input variables which can be derived from remote sensing measurements are surface albedo,

  14. Multipoint contact modeling of nanoparticle manipulation on rough surface

    Energy Technology Data Exchange (ETDEWEB)

    Zakeri, M., E-mail: m.zakeri@tabrizu.ac.ir; Faraji, J.; Kharazmi, M. [University of Tabriz, School of Engineering Emerging Technologies (Iran, Islamic Republic of)

    2016-12-15

    In this paper, the atomic force microscopy (AFM)-based 2-D pushing of nano/microparticles investigated on rough substrate by assuming a multipoint contact model. First, a new contact model was extracted and presented based on the geometrical profiles of Rumpf, Rabinovich and George models and the contact mechanics theories of JKR and Schwartz, to model the adhesion forces and the deformations in the multipoint contact of rough surfaces. The geometry of a rough surface was defined by two main parameters of asperity height (size of roughness) and asperity wavelength (compactness of asperities distribution). Then, the dynamic behaviors of nano/microparticles with radiuses in range of 50–500 nm studied during their pushing on rough substrate with a hexagonal or square arrangement of asperities. Dynamic behavior of particles were simulated and compared by assuming multipoint and single-point contact schemes. The simulation results show that the assumption of multipoint contact has a considerable influence on determining the critical manipulation force. Additionally, the assumption of smooth surfaces or single-point contact leads to large error in the obtained results. According to the results of previous research, it anticipated that a particles with the radius less than about 550 nm start to slide on smooth substrate; but by using multipoint contact model, the predicted behavior changed, and particles with radii of smaller than 400 nm begin to slide on rough substrate for different height of asperities, at first.

  15. Evaluation of the WAMME model surface fluxes using results from the AMMA land-surface model intercomparison project

    Energy Technology Data Exchange (ETDEWEB)

    Boone, Aaron Anthony [GAME-CNRM, Meteo-France, Toulouse (France); Poccard-Leclercq, Isabelle [Universite de Nantes, LETG-Geolittomer, Nantes (France); Xue, Yongkang; Feng, Jinming [University of California at Los Angeles, Los Angeles, CA (United States); Rosnay, Patricia de [European Centre for Medium Range Weather Forecasting, Reading (United Kingdom)

    2010-07-15

    The West African monsoon (WAM) circulation and intensity have been shown to be influenced by the land surface in numerous numerical studies using regional scale and global scale atmospheric climate models (RCMs and GCMs, respectively) over the last several decades. The atmosphere-land surface interactions are modulated by the magnitude of the north-south gradient of the low level moist static energy, which is highly correlated with the steep latitudinal gradients of the vegetation characteristics and coverage, land use, and soil properties over this zone. The African Multidisciplinary Monsoon Analysis (AMMA) has organised comprehensive activities in data collection and modelling to further investigate the significance land-atmosphere feedbacks. Surface energy fluxes simulated by an ensemble of land surface models from AMMA Land-surface Model Intercomparison Project (ALMIP) have been used as a proxy for the best estimate of the ''real world'' values in order to evaluate GCM and RCM simulations under the auspices of the West African Monsoon Modelling Experiment (WAMME) project, since such large-scale observations do not exist. The ALMIP models have been forced in off-line mode using forcing based on a mixture of satellite, observational, and numerical weather prediction data. The ALMIP models were found to agree well over the region where land-atmosphere coupling is deemed to be most important (notably the Sahel), with a high signal to noise ratio (generally from 0.7 to 0.9) in the ensemble and a inter-model coefficient of variation between 5 and 15%. Most of the WAMME models simulated spatially averaged net radiation values over West Africa which were consistent with the ALMIP estimates, however, the partitioning of this energy between sensible and latent heat fluxes was significantly different: WAMME models tended to simulate larger (by nearly a factor of two) monthly latent heat fluxes than ALMIP. This results due to a positive precipitation

  16. Models of the solvent-accessible surface of biopolymers

    Energy Technology Data Exchange (ETDEWEB)

    Smith, R.E.

    1996-09-01

    Many biopolymers such as proteins, DNA, and RNA have been studied because they have important biomedical roles and may be good targets for therapeutic action in treating diseases. This report describes how plastic models of the solvent-accessible surface of biopolymers were made. Computer files containing sets of triangles were calculated, then used on a stereolithography machine to make the models. Small (2 in.) models were made to test whether the computer calculations were done correctly. Also, files of the type (.stl) required by any ISO 9001 rapid prototyping machine were written onto a CD-ROM for distribution to American companies.

  17. Modeling of the transient mobility in disordered organic semiconductors

    NARCIS (Netherlands)

    Germs, W.C.; Van der Holst, J.M.M.; Van Mensfoort, S.L.M.; Bobbert, P.A.; Coehoorn, R.

    2011-01-01

    In non-steady-state experiments, the electrical response of devicesbased on disordered organic semiconductors often shows a large transient contribution due to relaxation of the out-of-equilibrium charge-carrier distribution. We have developed a model describing this process, based only on the

  18. There Is No Simple Model of the Plasma Membrane Organization

    Czech Academy of Sciences Publication Activity Database

    de la serna, J. B.; Schütz, G.; Eggeling, Ch.; Cebecauer, Marek

    2016-01-01

    Roč. 4, SEP 2016 (2016), 106 ISSN 2296-634X R&D Projects: GA ČR GA15-06989S Institutional support: RVO:61388955 Keywords : plasma membrane * membrane organization models * heterogeneous distribution Subject RIV: CF - Physical ; Theoretical Chemistry

  19. Waste Reduction Model (WARM) Resources for Small Businesses and Organizations

    Science.gov (United States)

    This page provides a brief overview of how EPA’s Waste Reduction Model (WARM) can be used by small businesses and organizations. The page includes a brief summary of uses of WARM for the audience and links to other resources.

  20. Editorial: Plant organ abscission: from models to crops

    Science.gov (United States)

    The shedding of plant organs is a highly coordinated process essential for both vegetative and reproductive development (Addicott, 1982; Sexton and Roberts, 1982; Roberts et al., 2002; Leslie et al., 2007; Roberts and Gonzalez-Carranza, 2007; Estornell et al., 2013). Research with model plants, name...

  1. Modeling growth of specific spoilage organisms in tilapia ...

    African Journals Online (AJOL)

    enoh

    2012-03-29

    Mar 29, 2012 ... Tilapia is an important aquatic fish, but severe spoilage of tilapia is most likely related to the global aquaculture. The spoilage is mostly caused by specific spoilage organisms (SSO). Therefore, it is very important to use microbial models to predict the growth of SSO in tilapia. This study firstly verified.

  2. A model of virtual organization for corporate visibility and ...

    African Journals Online (AJOL)

    This paper considers the existing numerous research in business, Information and Communication Technology (ICT), examines a theoretical framework for value creation in a virtual world. Following a proposed model, a new strategic paradigm is created for corporate value; and virtual organization (VO) apply the use of ...

  3. Modeling growth of specific spoilage organisms in tilapia ...

    African Journals Online (AJOL)

    Tilapia is an important aquatic fish, but severe spoilage of tilapia is most likely related to the global aquaculture. The spoilage is mostly caused by specific spoilage organisms (SSO). Therefore, it is very important to use microbial models to predict the growth of SSO in tilapia. This study firstly verified Pseudomonas and Vibrio ...

  4. Promoting Representational Competence with Molecular Models in Organic Chemistry

    Science.gov (United States)

    Stull, Andrew T.; Gainer, Morgan; Padalkar, Shamin; Hegarty, Mary

    2016-01-01

    Mastering the many different diagrammatic representations of molecules used in organic chemistry is challenging for students. This article summarizes recent research showing that manipulating 3-D molecular models can facilitate the understanding and use of these representations. Results indicate that students are more successful in translating…

  5. Numerical modelling of surface hydrology and near-surface hydrogeology at Forsmark. Site descriptive modelling SDM. Site Forsmark

    International Nuclear Information System (INIS)

    Bosson, Emma; Gustafsson, Lars-Goeran; Sassner, Mona

    2008-09-01

    SKB is currently performing site investigations at two potential sites for a final repository for spent nuclear fuel. This report presents results of water flow and solute transport modelling of the Forsmark site. The modelling reported in this document focused on the near-surface groundwater, i.e. groundwater in Quaternary deposits and shallow rock, and surface water systems, and was performed using the MIKE SHE tool. The most recent site data used in the modelling were delivered in the Forsmark 2.3 dataset, which had its 'data freeze' on March 31, 2007. The present modelling is performed in support of the final version of the Forsmark site description that is produced during the site investigation phase. In this work, the hydrological modelling system MIKE SHE has been used to describe near-surface groundwater flow and the contact between groundwater and surface water at the Forsmark site. The surface water system at Forsmark is described with the one-dimensional 'channel flow' modelling tool MIKE 11, which is fully and dynamically integrated with MIKE SHE. The MIKE SHE model was updated with data from the F2.3 data freeze. The main updates concerned the geological description of the saturated zone and the time series data on water levels and surface water discharges. The time series data used as input data and for calibration and validation was extended until the Forsmark 2.3 data freeze (March 31, 2007). The present work can be subdivided into the following four parts: 1. Update of the numerical flow model. 2. Sensitivity analysis and calibration of the model parameters. 3. Validation of the calibrated model, followed by evaluation and identification of discrepancies between measurements and model results. 4. Additional sensitivity analysis and calibration in order to resolve the problems identified in point three above. The main actions taken during the calibration can be summarised as follows: 1. The potential evapotranspiration was reduced in order to reach

  6. Modeling of laser damage initiated by surface contamination

    International Nuclear Information System (INIS)

    Feit, M.D.; Rubenchik, A.M.; Faux, D.R.; Riddle, R.A.; Shapiro, A.; Eder, D.C.; Penetrante, B.M.; Milam, D.; Genin, F.Y.; Kozlowski, M.R.

    1996-11-01

    The authors are engaged in a comprehensive effort to understand and model the initiation and growth of laser damage initiated by surface contaminants. This includes, for example, the initial absorption by the contaminant, heating and plasma generation, pressure and thermal loading of the transparent substrate, and subsequent shockwave propagation, 'splashing' of molten material and possible spallation, optical propagation and scattering, and treatment of material fracture. The integration use of large radiation hydrodynamics codes, optical propagation codes and material strength codes enables a comprehensive view of the damage process The following picture of surface contaminant initiated laser damage is emerging from our simulations

  7. Surface Complexation Modelling in Metal-Mineral-Bacteria Systems

    Science.gov (United States)

    Johnson, K. J.; Fein, J. B.

    2002-12-01

    The reactive surfaces of bacteria and minerals can determine the fate, transport, and bioavailability of aqueous heavy metal cations. Geochemical models are instrumental in accurately accounting for the partitioning of the metals between mineral surfaces and bacteria cell walls. Previous research has shown that surface complexation modelling (SCM) is accurate in two-component systems (metal:mineral and metal:bacteria); however, the ability of SCMs to account for metal distribution in mixed metal-mineral-bacteria systems has not been tested. In this study, we measure aqueous Cd distributions in water-bacteria-mineral systems, and compare these observations with predicted distributions based on a surface complexation modelling approach. We measured Cd adsorption in 2- and 3-component batch adsorption experiments. In the 2-component experiments, we measured the extent of adsorption of 10 ppm aqueous Cd onto either a bacterial or hydrous ferric oxide sorbent. The metal:bacteria experiments contained 1 g/L (wet wt.) of B. subtilis, and were conducted as a function of pH; the metal:mineral experiments were conducted as a function of both pH and HFO content. Two types of 3-component Cd adsorption experiments were also conducted in which both mineral powder and bacteria were present as sorbents: 1) one in which the HFO was physically but not chemically isolated from the system using sealed dialysis tubing, and 2) others where the HFO, Cd and B. subtilis were all in physical contact. The dialysis tubing approach enabled the direct determination of the concentration of Cd on each sorbing surface, after separation and acidification of each sorbent. The experiments indicate that both bacteria and mineral surfaces can dominate adsorption in the system, depending on pH and bacteria:mineral ratio. The stability constants, determined using the data from the 2-component systems, along with those for other surface and aqueous species in the systems, were used with FITEQL to

  8. ELECTRON AVALANCHE MODEL OF DIELECTRIC-VACUUM SURFACE BREAKDOWN

    Energy Technology Data Exchange (ETDEWEB)

    Lauer, E J

    2007-02-21

    The model assumes that an 'initiating event' results in positive ions on the surface near the anode and reverses the direction of the normal component of electric field so that electrons in vacuum are attracted to the dielectric locally. A sequence of surface electron avalanches progresses in steps from the anode to the cathode. For 200 kV across 1 cm, the spacing of avalanches is predicted to be about 13 microns. The time for avalanches to step from the anode to the cathode is predicted to be about a ns.

  9. Advances in land modeling of KIAPS based on the Noah Land Surface Model

    Science.gov (United States)

    Koo, Myung-Seo; Baek, Sunghye; Seol, Kyung-Hee; Cho, Kyoungmi

    2017-08-01

    As of 2013, the Noah Land Surface Model (LSM) version 2.7.1 was implemented in a new global model being developed at the Korea Institute of Atmospheric Prediction Systems (KIAPS). This land surface scheme is further refined in two aspects, by adding new physical processes and by updating surface input parameters. Thus, the treatment of glacier land, sea ice, and snow cover are addressed more realistically. Inconsistencies in the amount of absorbed solar flux at ground level by the land surface and radiative processes are rectified. In addition, new parameters are available by using 1-km land cover data, which had usually not been possible at a global scale. Land surface albedo/emissivity climatology is newly created using Moderate-Resolution Imaging Spectroradiometer (MODIS) satellitebased data and adjusted parameterization. These updates have been applied to the KIAPS-developed model and generally provide a positive impact on near-surface weather forecasting.

  10. Surface wind mixing in the Regional Ocean Modeling System (ROMS)

    Science.gov (United States)

    Robertson, Robin; Hartlipp, Paul

    2017-12-01

    Mixing at the ocean surface is key for atmosphere-ocean interactions and the distribution of heat, energy, and gases in the upper ocean. Winds are the primary force for surface mixing. To properly simulate upper ocean dynamics and the flux of these quantities within the upper ocean, models must reproduce mixing in the upper ocean. To evaluate the performance of the Regional Ocean Modeling System (ROMS) in replicating the surface mixing, the results of four different vertical mixing parameterizations were compared against observations, using the surface mixed layer depth, the temperature fields, and observed diffusivities for comparisons. The vertical mixing parameterizations investigated were Mellor- Yamada 2.5 level turbulent closure (MY), Large- McWilliams- Doney Kpp (LMD), Nakanishi- Niino (NN), and the generic length scale (GLS) schemes. This was done for one temperate site in deep water in the Eastern Pacific and three shallow water sites in the Baltic Sea. The model reproduced the surface mixed layer depth reasonably well for all sites; however, the temperature fields were reproduced well for the deep site, but not for the shallow Baltic Sea sites. In the Baltic Sea, the models overmixed the water column after a few days. Vertical temperature diffusivities were higher than those observed and did not show the temporal fluctuations present in the observations. The best performance was by NN and MY; however, MY became unstable in two of the shallow simulations with high winds. The performance of GLS nearly as good as NN and MY. LMD had the poorest performance as it generated temperature diffusivities that were too high and induced too much mixing. Further observational comparisons are needed to evaluate the effects of different stratification and wind conditions and the limitations on the vertical mixing parameterizations.

  11. Modeling volatile organic compounds sorption on dry building materials using double-exponential model

    International Nuclear Information System (INIS)

    Deng, Baoqing; Ge, Di; Li, Jiajia; Guo, Yuan; Kim, Chang Nyung

    2013-01-01

    A double-exponential surface sink model for VOCs sorption on building materials is presented. Here, the diffusion of VOCs in the material is neglected and the material is viewed as a surface sink. The VOCs concentration in the air adjacent to the material surface is introduced and assumed to always maintain equilibrium with the material-phase concentration. It is assumed that the sorption can be described by mass transfer between the room air and the air adjacent to the material surface. The mass transfer coefficient is evaluated from the empirical correlation, and the equilibrium constant can be obtained by linear fitting to the experimental data. The present model is validated through experiments in small and large test chambers. The predicted results accord well with the experimental data in both the adsorption stage and desorption stage. The model avoids the ambiguity of model constants found in other surface sink models and is easy to scale up

  12. Surface modification of PTMSP membranes by plasma treatment: Asymmetry of transport in organic solvent nanofiltration.

    Science.gov (United States)

    Volkov, A V; Tsarkov, S E; Gilman, A B; Khotimsky, V S; Roldughin, V I; Volkov, V V

    2015-08-01

    For the first time, the effect of asymmetry of the membrane transport was studied for organic solvents and solutes upon their nanofiltration through the plasma-modified membranes based on poly(1-trimethylsilyl-1-propyne) (PTMSP). Plasma treatment is shown to provide a marked hydrophilization of the hydrophobic PTMSP surface (the contact angle of water decreases from 88 down to 20°) and leads to the development of a negative charge of -5.2 nC/cm(2). The XPS measurements prove the formation of the oxygen-containing groups (Si-O and C-O) due to the surface modification. The AFM images show that the small-scale surface roughness of the plasma-treated PTMSP sample is reduced but the large-scale surface heterogeneities become more pronounced. The modified membranes retain their hydrophilic surface properties even after the nanofiltration tests and 30-day storage under ambient conditions. The results of the filtration tests show that when the membrane is oriented so that its modified layer contacts the feed solution, the membrane permeability for linear alcohols (methanol-propanol) and acetone decreases nearly two times. When the modified membrane surface faces the permeate, the membrane is seen to regain its transport characteristics: the flux becomes equal to that of the unmodified PTMSP. The well-pronounced effect of the transport asymmetry is observed for the solution of the neutral dye Solvent Blue 35 in methanol, ethanol, and acetone. For example, the initial membrane shows the negative retention for the Solvent Blue 35 dye (-16%) upon its filtration from the ethanol solution whereas, for the modified PTMSP membrane, the retention increases up to 17%. Various effects contributing to the asymmetry of the membrane transport characteristics are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Adsorption of Different Fractions of Organic Matter on the Surface of Metal Oxide

    KAUST Repository

    Zaouri, Noor A

    2013-05-18

    The adsorption of different fractions of organic matter on the surface of Al2O3 and ZrO2 were investigated. The aim was to study the affinity of these fractions on the surface of metal oxide and the effect of several factors. Batch adsorption experiments were conducted with Low molecular weight oxygenated compounds. These chemical compound have been chosen to investigate:1) the aliphatic and aromatic structurer;2)contribution of hydroxyl group and; 3) the number of carboxyl group. HPLC and IC analysis used for determent the concentration of these chemical in the working solution. ATR-FTIR used to distinguish the type of coordination structure with the surface of metal oxide. The results fitted with Langmuir equation. The results showed that the chemical structure and the type and number of attached functional have an impact on the adsorption. Which it was proved via ATR-FTIR where the result showed that each chemical have different coordination structure on the surface of ZrO2 and Al2O3. Different fractions and sources of NOM were used (hydrophobic fraction of Suwannee and Colorado River, biopolymers extracted for the exuded of 2 species of algae, and low molecular acids that do not adsorb in XAD-8 resin). Results showed that these different fractions have different affinity with the surface of Al2O3 and ZrO2. These adsorption behaviors were varying according to the difference in the component of each NOM. Biopolymers showed significant adsorption at acidic pH. These biopolymers are mainly comprised of polysaccharides and this result proved that polysaccharide adsorb on the surface of ZrO2 more than Al2O3.

  14. Tailor-Made Pore Surface Engineering in Covalent Organic Frameworks: Systematic Functionalization for Performance Screening.

    Science.gov (United States)

    Huang, Ning; Krishna, Rajamani; Jiang, Donglin

    2015-06-10

    Imine-linked covalent organic frameworks (COFs) were synthesized to bear content-tunable, accessible, and reactive ethynyl groups on the walls of one-dimensional pores. These COFs offer an ideal platform for pore-wall surface engineering aimed at anchoring diverse functional groups ranging from hydrophobic to hydrophilic units and from basic to acidic moieties with controllable loading contents. This approach enables the development of various tailor-made COFs with systematically tuned porosities and functionalities while retaining the crystallinity. We demonstrate that this strategy can be used to efficiently screen for suitable pore structures for use as CO2 adsorbents. The pore-surface-engineered walls exhibit an enhanced affinity for CO2, resulting in COFs that can capture and separate CO2 with high performance.

  15. The oriented and patterned growth of fluorescent metal–organic frameworks onto functionalized surfaces

    Directory of Open Access Journals (Sweden)

    Jinliang Zhuang

    2012-08-01

    Full Text Available A metal–organic framework (MOF material, [Zn2(adc2(dabco] (adc = anthracene-9,10-dicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]­octane, the fluorescence of which depends on the loading of its nanopores, was synthesized in two forms: as free-flowing nanocrystals with different shapes and as surface-attached MOFs (SURMOFs. For the latter, we used self-assembled monolayers (SAMs bearing functional groups, such as carboxylate and pyridyl groups, capable of coordinating to the constituents of the MOF. It could be demonstrated that this directed coordination also orients the nanocrystals deposited at the surface. Using two different patterning methods, i.e., microcontact printing and electron-beam lithography, the lateral distribution of the functional groups could be determined in such a way that the highly localized deposition of the SURMOF films became possible.

  16. Solubility studies of inorganic–organic hybrid nanoparticle photoresists with different surface functional groups

    KAUST Repository

    Li, Li

    2016-01-01

    © 2016 The Royal Society of Chemistry. The solubility behavior of Hf and Zr based hybrid nanoparticles with different surface ligands in different concentrations of photoacid generator as potential EUV photoresists was investigated in detail. The nanoparticles regardless of core or ligand chemistry have a hydrodynamic diameter of 2-3 nm and a very narrow size distribution in organic solvents. The Hansen solubility parameters for nanoparticles functionalized with IBA and 2MBA have the highest contribution from the dispersion interaction than those with tDMA and MAA, which show more polar character. The nanoparticles functionalized with unsaturated surface ligands showed more apparent solubility changes after exposure to DUV than those with saturated ones. The solubility differences after exposure are more pronounced for films containing a higher amount of photoacid generator. The work reported here provides material selection criteria and processing strategies for the design of high performance EUV photoresists.

  17. The Development of a Sub-Surface Monitoring System for Organic Contamination in Soils and Groundwater

    Directory of Open Access Journals (Sweden)

    Sharon L. Huntley

    2002-01-01

    Full Text Available A major problem when dealing with environmental contamination is the early detection and subsequent surveillance of the contamination. This paper describes the potential of sub-surface sensor technology for the early detection of organic contaminants in contaminated soils, sediments, and landfill sites. Rugged, low-power hydrocarbon sensors have been developed, along with a data-logging system, for the early detection of phase hydrocarbons in soil. Through laboratory-based evaluation, the ability of this system to monitor organic contamination in water-based systems is being evaluated. When used in conjunction with specific immunoassays, this can provide a sensitive and low-cost solution for long-term monitoring and analysis, applicable to a wide range of field applications.

  18. Reconstruction of Sub-Surface Velocities from Satellite Observations Using Iterative Self-Organizing Maps

    Science.gov (United States)

    Chapman, Christopher; Charantonis, Anastase

    2017-04-01

    A new method based on modified self-organizing maps is presented for the reconstruction of deep ocean current velocities from surface information provided by satellites. This method takes advantage of local correlations in the data-space to improve the accuracy of the reconstructed deep velocities. No assumptions regarding the structure of the water column, nor the underlying dynamics of the flow field, are made. Using satellite observations of surface velocity, sea-surface height and sea-surface temperature, as well as observations of the deep current velocity from autonomous Argo floats to train the map, we are able to reconstruct realistic high-resolution velocity fields at a depth of 1000m. Validation reveals promising results, with a speed root mean squared error of approximately 2.8cm/s, more than a factor of two smaller than competing methods, and direction errors consistently smaller than 30 degrees. The shortcomings of this method will be discussed, as well as recent work to extend the method to produce a fully 3D reconstruction of the interior temperature and velocity fields.

  19. Surface Functionalization of Metal-Organic Framework Crystals with Catechol Coatings for Enhanced Moisture Tolerance.

    Science.gov (United States)

    Castells-Gil, Javier; Novio, Fernando; Padial, Natalia M; Tatay, Sergio; Ruíz-Molina, Daniel; Martí-Gastaldo, Carlos

    2017-12-27

    Robust catechol coatings for enhanced moisture tolerance were produced in one step by direct reaction of Hong Kong University of Science and Technology (HKUST) with synthetic catechols. We ascribe the rapid formation of homogeneous coatings around the metal-organic framework particles to the biomimetic catalytic activity of Cu(II) dimers in the external surface of the crystals. Use of fluorinated catechols results in hydrophobic, permeable coatings that protect HKUST from water degradation while retaining close to 100% of its original sorption capacity.

  20. Charge carrier dynamics and surface plasmon interaction in gold nanorod-blended organic solar cell

    Science.gov (United States)

    Rana, Aniket; Gupta, Neeraj; Lochan, Abhiram; Sharma, G. D.; Chand, Suresh; Kumar, Mahesh; Singh, Rajiv K.

    2016-08-01

    The inclusion of plasmonic nanoparticles into organic solar cell enhances the light harvesting properties that lead to higher power conversion efficiency without altering the device configuration. This work defines the consequences of the nanoparticle overloading amount and energy transfer process between gold nanorod and polymer (active matrix) in organic solar cells. We have studied the hole population decay dynamics coupled with gold nanorods loading amount which provides better understanding about device performance limiting factors. The exciton and plasmon together act as an interacting dipole; however, the energy exchange between these two has been elucidated via plasmon resonance energy transfer (PRET) mechanism. Further, the charge species have been identified specifically with respect to their energy levels appearing in ultrafast time domain. The specific interaction of these charge species with respective surface plasmon resonance mode, i.e., exciton to transverse mode of oscillation and polaron pair to longitudinal mode of oscillations, has been explained. Thus, our analysis reveals that PRET enhances the carrier population density in polymer via non-radiative process beyond the concurrence of a particular plasmon resonance oscillation mode and polymer absorption range. These findings give new insight and reveal specifically the factors that enhance and control the performance of gold nanorods blended organic solar cells. This work would lead in the emergence of future plasmon based efficient organic electronic devices.

  1. Charge carrier dynamics and surface plasmon interaction in gold nanorod-blended organic solar cell

    International Nuclear Information System (INIS)

    Rana, Aniket; Lochan, Abhiram; Chand, Suresh; Kumar, Mahesh; Singh, Rajiv K.; Gupta, Neeraj; Sharma, G. D.

    2016-01-01

    The inclusion of plasmonic nanoparticles into organic solar cell enhances the light harvesting properties that lead to higher power conversion efficiency without altering the device configuration. This work defines the consequences of the nanoparticle overloading amount and energy transfer process between gold nanorod and polymer (active matrix) in organic solar cells. We have studied the hole population decay dynamics coupled with gold nanorods loading amount which provides better understanding about device performance limiting factors. The exciton and plasmon together act as an interacting dipole; however, the energy exchange between these two has been elucidated via plasmon resonance energy transfer (PRET) mechanism. Further, the charge species have been identified specifically with respect to their energy levels appearing in ultrafast time domain. The specific interaction of these charge species with respective surface plasmon resonance mode, i.e., exciton to transverse mode of oscillation and polaron pair to longitudinal mode of oscillations, has been explained. Thus, our analysis reveals that PRET enhances the carrier population density in polymer via non-radiative process beyond the concurrence of a particular plasmon resonance oscillation mode and polymer absorption range. These findings give new insight and reveal specifically the factors that enhance and control the performance of gold nanorods blended organic solar cells. This work would lead in the emergence of future plasmon based efficient organic electronic devices.

  2. Model-driven harmonic parameterization of the cortical surface: HIP-HOP.

    Science.gov (United States)

    Auzias, G; Lefèvre, J; Le Troter, A; Fischer, C; Perrot, M; Régis, J; Coulon, O

    2013-05-01

    In the context of inter subject brain surface matching, we present a parameterization of the cortical surface constrained by a model of cortical organization. The parameterization is defined via an harmonic mapping of each hemisphere surface to a rectangular planar domain that integrates a representation of the model. As opposed to previous landmark-based registration methods we do not match folds between individuals but instead optimize the fit between cortical sulci and specific iso-coordinate axis in the model. This strategy overcomes some limitation to sulcus-based registration techniques such as topological variability in sulcal landmarks across subjects. Experiments on 62 subjects with manually traced sulci are presented and compared with the result of the Freesurfer software. The evaluation involves a measure of dispersion of sulci with both angular and area distortions. We show that the model-based strategy can lead to a natural, efficient and very fast (less than 5 min per hemisphere) method for defining inter subjects correspondences. We discuss how this approach also reduces the problems inherent to anatomically defined landmarks and open the way to the investigation of cortical organization through the notion of orientation and alignment of structures across the cortex.

  3. Surface complexation modeling of Cd(II) sorption to montmorillonite, bacteria, and their composite

    Science.gov (United States)

    Wang, Ning; Du, Huihui; Huang, Qiaoyun; Cai, Peng; Rong, Xingmin; Feng, Xionghan; Chen, Wenli

    2016-10-01

    Surface complexation modeling (SCM) has emerged as a powerful tool for simulating heavy metal adsorption processes on the surface of soil solid components under different geochemical conditions. The component additivity (CA) approach is one of the strategies that have been widely used in multicomponent systems. In this study, potentiometric titration, isothermal adsorption, zeta potential measurement, and extended X-ray absorption fine-structure (EXAFS) spectra analysis were conducted to investigate Cd adsorption on 2 : 1 clay mineral montmorillonite, on Gram-positive bacteria Bacillus subtilis, and their mineral-organic composite. We developed constant capacitance models of Cd adsorption on montmorillonite, bacterial cells, and mineral-organic composite. The adsorption behavior of Cd on the surface of the composite was well explained by CA-SCM. Some deviations were observed from the model simulations at pH SCM closely coincided with the estimated value of EXAFS at pH 6. The model could be useful for the prediction of heavy metal distribution at the interface of multicomponents and their risk evaluation in soils and associated environments.

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

    DEFF Research Database (Denmark)

    Sobolewska, Elzbieta; Leißner, Till; Jozefowski, Leszek

    2016-01-01

    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...... 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. © (2016) COPYRIGHT Society of Photo...

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

    DEFF Research Database (Denmark)

    Sobolewska, Elzbieta; Leißner, Till; Jozefowski, Leszek

    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...... 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. © (2016) COPYRIGHT Society of Photo...

  6. Sorption of organic carbon compounds to the fine fraction of surface and Subsurface Soils

    Energy Technology Data Exchange (ETDEWEB)

    Jagadamma, Sindhu [ORNL; Mayes, Melanie [ORNL; Zinn, Yuri [Federal University of Lavras, Brazil; Gisladottir, Gudrun [University of Iceland; Ann, Russell [Iowa State University

    2014-01-01

    Dissolved organic carbon (DOC) transported from the soil surface is stabilized in deeper soil profiles by physicochemical sorption processes. However, it is unclear how different forms of organic carbon (OC) compounds common in soil organic matter interact with soil minerals in the surface (A) and subsurface (B) horizons. We added four compounds (glucose, starch, cinnamic acid and stearic acid) to the silt- and clay-sized fraction (fine fraction) of A and B horizons of eight soils from varying climates (3 temperate, 3 tropical, 1 arctic and 1 sub-arctic). Equilibriumbatch experiments were conducted using 0 to 100 mg C L 1 of 14C-labeled compounds for 8 h. Sorption parameters (maximum sorption capacity, Qmax and binding coefficient, k) calculated by fitting sorption data to the Langmuir equation showed that Qmax of A and B horizons was very similar for all compounds. Both Qmax and k values were related to sorbate properties, with Qmax being lowest for glucose (20 500 mg kg 1), highest for stearic acid (20,000 200,000 mg kg 1), and intermediate for both cinnamic acid (200 4000 mg kg 1) and starch (400 6000 mg kg 1). Simple linear regression analysis revealed that physicochemical properties of the sorbents influenced the Qmax of cinnamic acid and stearic acid, but not glucose and starch. The sorbent properties did not show predictive ability for binding coefficient k. By using the fine fraction as sorbent, we found that the mineral fractions of A horizons are equally reactive as the B horizons irrespective of soil organic carbon content.

  7. Modeling of secondary organic aerosol yields from laboratory chamber data

    Directory of Open Access Journals (Sweden)

    M. N. Chan

    2009-08-01

    Full Text Available Laboratory chamber data serve as the basis for constraining models of secondary organic aerosol (SOA formation. Current models fall into three categories: empirical two-product (Odum, product-specific, and volatility basis set. The product-specific and volatility basis set models are applied here to represent laboratory data on the ozonolysis of α-pinene under dry, dark, and low-NOx conditions in the presence of ammonium sulfate seed aerosol. Using five major identified products, the model is fit to the chamber data. From the optimal fitting, SOA oxygen-to-carbon (O/C and hydrogen-to-carbon (H/C ratios are modeled. The discrepancy between measured H/C ratios and those based on the oxidation products used in the model fitting suggests the potential importance of particle-phase reactions. Data fitting is also carried out using the volatility basis set, wherein oxidation products are parsed into volatility bins. The product-specific model is most likely hindered by lack of explicit inclusion of particle-phase accretion compounds. While prospects for identification of the majority of SOA products for major volatile organic compounds (VOCs classes remain promising, for the near future empirical product or volatility basis set models remain the approaches of choice.

  8. Thermodynamic Modeling of Surface Tension of Aqueous Electrolyte Solution by Competitive Adsorption Model

    Directory of Open Access Journals (Sweden)

    Mohamad Javad Kamali

    2015-01-01

    Full Text Available Thermodynamic modeling of surface tension of different electrolyte systems in presence of gas phase is studied. Using the solid-liquid equilibrium, Langmuir gas-solid adsorption, and ENRTL activity coefficient model, the surface tension of electrolyte solutions is calculated. The new model has two adjustable parameters which could be determined by fitting the experimental surface tension of binary aqueous electrolyte solution in single temperature. Then the values of surface tension for other temperatures in binary and ternary system of aqueous electrolyte solution are predicted. The average absolute deviations for calculation of surface tension of binary and mixed electrolyte systems by new model are 1.98 and 1.70%, respectively.

  9. Modeling of dust emission for a crusted surface

    Science.gov (United States)

    Ghodsi Zadeh, Z.; Klose, M.; DuBois, D. W.

    2017-12-01

    Dust storms are frequent phenomena in the southwestern United Sates. Dust source areas in the region are often (partly) crusted. A critical prerequisite in dust aerosol modeling is an accurate representation of dust emission. While several dust emission schemes have been developed over the last decades, their applicability for crusted surfaces is not well tested. In this study, we use and test the applicability of the dust emission scheme of Shao (2004) (S04), which estimates dust emission based on the soil volume removed by saltation particle impacts, to model dust emission from a crusted surface in New Mexico, USA, for three dust events in spring 2016. Detailed field data are available for these events which are used as scheme input (surface crust and vegetation fraction, friction velocity, minimally- and fully-dispersed particle-size distributions) and for evaluation (saltation flux and dust emission flux). Results show that the saltation flux modeled with the scheme of White (1979) was overestimated by three orders of magnitude. This is expected as the supply of particles available for saltation is limited at the site. As our focus is on dust emission, a constant scaling factor was applied to match modeled and observed saltation fluxes. Parameters that describe the efficiency of saltator impacts to emit dust and the degree of dispersion during erosion need to be adapted in the S04 scheme to represent the soil surface setting at the study site. Our results show that changing those parameters has little effect on the modeled dust emission and dust emission is generally underestimated when PSDs of the top 1 cm soil layer are used as it is common. The reason for this is that the crust at the site is relatively thin and the soil overall sandy, which results in only a small difference between the two PSDs. If, however, the minimally- and fully-dispersed PSDs are replaced with the PSDs of, respectively, loose erodible material and crust, then the difference increases

  10. Surface-type nonvolatile electric memory elements based on organic-on-organic CuPc-H2Pc heterojunction

    International Nuclear Information System (INIS)

    Karimov, Khasan S.; Muqeet Rehman, M.; Zameer Abbas, S.; Ahmad, Zubair; Touati, Farid; Mahroof-Tahir, M.

    2015-01-01

    A novel surface-type nonvolatile electric memory elements based on organic semiconductors CuPc and H 2 Pc are fabricated by vacuum deposition of the CuPc and H 2 Pc films on preliminary deposited metallic (Ag and Cu) electrodes. The gap between Ag and Cu electrodes is 30–40 μm. For the current–voltage (I–V) characteristics the memory effect, switching effect, and negative differential resistance regions are observed. The switching mechanism is attributed to the electric-field-induced charge transfer. As a result the device switches from a low to a high-conductivity state and then back to a low conductivity state if the opposite polarity voltage is applied. The ratio of resistance at the high resistance state to that at the low resistance state is equal to 120–150. Under the switching condition, the electric current increases ∼ 80–100 times. A comparison between the forward and reverse I–V characteristics shows the presence of rectifying behavior. (paper)

  11. Sustainable Organic Farming For Environmental Health A Social Development Model

    Directory of Open Access Journals (Sweden)

    Ijun Rijwan Susanto

    2015-05-01

    Full Text Available ABSTRACT In this study the researcher attempted 1 to understand the basic features of organic farming in The Paguyuban Pasundans Cianjur 2 to describe and understand how the stakeholders were are able to internalize the challenges of organic farming on their lived experiences in the community 3 to describe and understand how the stakeholders were are able to internalize and applied the values of benefits of organic farming in support of environmental health on their lived experiences in the community 4 The purpose was to describe and understand how the stakeholders who are able to articulate their ideas regarding the model of sustainable organic farming 5 The Policy Recommendation for Organic Farming. The researcher employed triangulation thorough finding that provides breadth and depth to an investigation offering researchers a more accurate picture of the phenomenon. In the implementation of triangulation researchers conducted several interviews to get saturation. After completion of the interview results are written compiled and shown to the participants to check every statement by every participant. In addition researchers also checked the relevant documents and direct observation in the field The participants of this study were the stakeholders namely 1 The leader of Paguyuban Pasundans Organic Farmer Cianjur PPOFC 2 Members of Paguyuban Pasundans Organic FarmersCianjur 3 Leader of NGO 4 Government officials of agriculture 5 Business of organic food 6 and Consumer of organic food. Generally the findings of the study revealed the following 1 PPOFC began to see the reality as the impact of modern agriculture showed in fertility problems due to contaminated soil by residues of agricultural chemicals such as chemical fertilizers and chemical pesticides. So he wants to restore the soil fertility through environmentally friendly of farming practices 2 the challenges of organic farming on their lived experiences in the community farmers did not

  12. A curved multi-component aerosol hygroscopicity model framework: Part 2 – Including organic compounds

    Directory of Open Access Journals (Sweden)

    D. O. Topping

    2005-01-01

    Full Text Available This paper describes the inclusion of organic particulate material within the Aerosol Diameter Dependent Equilibrium Model (ADDEM framework described in the companion paper applied to inorganic aerosol components. The performance of ADDEM is analysed in terms of its capability to reproduce the behaviour of various organic and mixed inorganic/organic systems using recently published bulk data. Within the modelling architecture already described two separate thermodynamic models are coupled in an additive approach and combined with a method for solving the Kohler equation in order to develop a tool for predicting the water content associated with an aerosol of known inorganic/organic composition and dry size. For development of the organic module, the widely used group contribution method UNIFAC is employed to explicitly deal with the non-ideality in solution. The UNIFAC predictions for components of atmospheric importance were improved considerably by using revised interaction parameters derived from electro-dynamic balance studies. Using such parameters, the model was found to adequately describe mixed systems including 5–6 dicarboxylic acids, down to low relative humidity conditions. By comparison with electrodynamic balance data, it was also found that the model was capable of capturing the behaviour of aqueous aerosols containing Suwannee River Fulvic acid, a structure previously used to represent the functionality of complex oxidised macromolecules often found in atmospheric aerosols. The additive approach for modelling mixed inorganic/organic systems worked well for a variety of mixtures. As expected, deviations between model predictions and measurements increase with increasing concentration. Available surface tension models, used in evaluating the Kelvin term, were found to reproduce measured data with varying success. Deviations from experimental data increased with increased organic compound complexity. For components only slightly

  13. A curved multi-component aerosol hygroscopicity model framework: Part 2 Including organic compounds

    Science.gov (United States)

    Topping, D. O.; McFiggans, G. B.; Coe, H.

    2005-05-01

    This paper describes the inclusion of organic particulate material within the Aerosol Diameter Dependent Equilibrium Model (ADDEM) framework described in the companion paper applied to inorganic aerosol components. The performance of ADDEM is analysed in terms of its capability to reproduce the behaviour of various organic and mixed inorganic/organic systems using recently published bulk data. Within the modelling architecture already described two separate thermodynamic models are coupled in an additive approach and combined with a method for solving the Kohler equation in order to develop a tool for predicting the water content associated with an aerosol of known inorganic/organic composition and dry size. For development of the organic module, the widely used group contribution method UNIFAC is employed to explicitly deal with the non-ideality in solution. The UNIFAC predictions for components of atmospheric importance were improved considerably by using revised interaction parameters derived from electro-dynamic balance studies. Using such parameters, the model was found to adequately describe mixed systems including 5-6 dicarboxylic acids, down to low relative humidity conditions. By comparison with electrodynamic balance data, it was also found that the model was capable of capturing the behaviour of aqueous aerosols containing Suwannee River Fulvic acid, a structure previously used to represent the functionality of complex oxidised macromolecules often found in atmospheric aerosols. The additive approach for modelling mixed inorganic/organic systems worked well for a variety of mixtures. As expected, deviations between model predictions and measurements increase with increasing concentration. Available surface tension models, used in evaluating the Kelvin term, were found to reproduce measured data with varying success. Deviations from experimental data increased with increased organic compound complexity. For components only slightly soluble in water

  14. Some practical notes on the land surface modeling in the Tibetan Plateau

    Directory of Open Access Journals (Sweden)

    K. Yang

    2009-05-01

    Full Text Available The Tibetan Plateau is a key region of land-atmosphere interactions, as it provides an elevated heat source to the middle-troposphere. The Plateau surfaces are typically characterized by alpine meadows and grasslands in the central and eastern part while by alpine deserts in the western part. This study evaluates performance of three state-of-the-art land surface models (LSMs for the Plateau typical land surfaces. The LSMs of interest are SiB2 (the Simple Biosphere, CoLM (Common Land Model, and Noah. They are run at typical alpine meadow sites in the central Plateau and typical alpine desert sites in the western Plateau.

    The identified key processes and modeling issues are as follows. First, soil stratification is a typical phenomenon beneath the alpine meadows, with dense roots and soil organic matters within the topsoil, and it controls the profile of soil moisture in the central and eastern Plateau; all models, when using default parameters, significantly under-estimate the soil moisture within the topsoil. Second, a soil surface resistance controls the surface evaporation from the alpine deserts but it has not been reasonably modeled in LSMs; an advanced scheme for soil water flow is implemented in a LSM, based on which the soil resistance is determined from soil water content and meteorological conditions. Third, an excess resistance controls sensible heat fluxes from dry bare-soil or sparsely vegetated surfaces, and all LSMs significantly under-predict the ground-air temperature gradient, which would result in higher net radiation, lower soil heat fluxes and thus higher sensible heat fluxes in the models. A parameterization scheme for this resistance has been shown to be effective to remove these biases.

  15. Self-organized critical model for protein folding

    Science.gov (United States)

    Moret, M. A.

    2011-09-01

    The major factor that drives a protein toward collapse and folding is the hydrophobic effect. At the folding process a hydrophobic core is shielded by the solvent-accessible surface area of the protein. We study the fractal behavior of 5526 protein structures present in the Brookhaven Protein Data Bank. Power laws of protein mass, volume and solvent-accessible surface area are measured independently. The present findings indicate that self-organized criticality is an alternative explanation for the protein folding. Also we note that the protein packing is an independent and constant value because the self-similar behavior of the volumes and protein masses have the same fractal dimension. This power law guarantees that a protein is a complex system. From the analyzed data, q-Gaussian distributions seem to fit well this class of systems.

  16. Branching and self-organization in marine modular colonial organisms: a model.

    Science.gov (United States)

    Sánchez, Juan Armando; Lasker, Howard R; Nepomuceno, Erivelton G; Sánchez, J Dario; Woldenberg, Michael J

    2004-03-01

    Despite the universality of branching patterns in marine modular colonial organisms, there is neither a clear explanation about the growth of their branching forms nor an understanding of how these organisms conserve their shape during development. This study develops a model of branching and colony growth using parameters and variables related to actual modular structures (e.g., branches) in Caribbean gorgonian corals (Cnidaria). Gorgonians exhibiting treelike networks branch subapically, creating hierarchical mother-daughter relationships among branches. We modeled both the intrinsic subapical branching along with an ecological-physiological limit to growth or maximum number of mother branches (k). Shape is preserved by maintaining a constant ratio (c) between the total number of branches and the mother branches. The size frequency distribution of mother branches follows a scaling power law suggesting self-organized criticality. Differences in branching among species with the same k values are determined by r (branching rate) and c. Species with rr/2 or c>r>0). Ecological/physiological constraints limit growth without altering colony form or the interaction between r and c. The model described the branching dynamics giving the form to colonies and how colony growth declines over time without altering the branching pattern. This model provides a theoretical basis to study branching as a simple function of the number of branches independently of ordering- and bifurcation-based schemes.

  17. PROPERTIES OF ORGANIC COATINGS CONTAINING PIGMENTS WITH SURFACE MODIFIED WITH A LAYER OF ZnFe2O4

    Directory of Open Access Journals (Sweden)

    Kateřina Nechvílová

    2015-11-01

    Full Text Available This work is focussed on the properties of organic coatings containing pigments whose surface was chemically coated with zinc ferrite (ZnFe2O4 layer. Four silicate types with different particle shapes were selected as the cores: diatomite, talc, kaolin and wollastonite. The untreated particles exhibit a barrier effect. The aim of this project was to apply the surface treatment approach with a view to enhancing not only the model paint films’ anticorrosion properties but also their resistance to physico- mechanical tests pursuant to ISO standards (cupping, bending, impact, adhesion. Other parameters examined included: particle size and morphology, density of the modified pigment, oil consumption, pH, conductivity, and electrochemical properties of the paint film. A solvent-based epoxy-ester resin was used as the binder and also served as the reference material. The pigment volume concentration (PVC was 1% and 10%. During the last stage of the experiment, the paint films were exposed to a corrosive environment stimulating seaside conditions or conditions roads treated with rock salt. The accelerated cyclic corrosion test in a neutral salt mist atmosphere was conducted for 864 hours. The results served to ascertain a suitable environment for organic coatings.

  18. Finite-element model of the active organ of Corti

    Science.gov (United States)

    Elliott, Stephen J.; Baumgart, Johannes

    2016-01-01

    The cochlear amplifier that provides our hearing with its extraordinary sensitivity and selectivity is thought to be the result of an active biomechanical process within the sensory auditory organ, the organ of Corti. Although imaging techniques are developing rapidly, it is not currently possible, in a fully active cochlea, to obtain detailed measurements of the motion of individual elements within a cross section of the organ of Corti. This motion is predicted using a two-dimensional finite-element model. The various solid components are modelled using elastic elements, the outer hair cells (OHCs) as piezoelectric elements and the perilymph and endolymph as viscous and nearly incompressible fluid elements. The model is validated by comparison with existing measurements of the motions within the passive organ of Corti, calculated when it is driven either acoustically, by the fluid pressure or electrically, by excitation of the OHCs. The transverse basilar membrane (BM) motion and the shearing motion between the tectorial membrane and the reticular lamina are calculated for these two excitation modes. The fully active response of the BM to acoustic excitation is predicted using a linear superposition of the calculated responses and an assumed frequency response for the OHC feedback. PMID:26888950

  19. Surface and Flow Field Measurements on the FAITH Hill Model

    Science.gov (United States)

    Bell, James H.; Heineck, James T.; Zilliac, Gregory; Mehta, Rabindra D.; Long, Kurtis R.

    2012-01-01

    A series of experimental tests, using both qualitative and quantitative techniques, were conducted to characterize both surface and off-surface flow characteristics of an axisymmetric, modified-cosine-shaped, wall-mounted hill named "FAITH" (Fundamental Aero Investigates The Hill). Two separate models were employed: a 6" high, 18" base diameter machined aluminum model that was used for wind tunnel tests and a smaller scale (2" high, 6" base diameter) sintered nylon version that was used in the water channel facility. Wind tunnel and water channel tests were conducted at mean test section speeds of 165 fps (Reynolds Number based on height = 500,000) and 0.1 fps (Reynolds Number of 1000), respectively. The ratio of model height to boundary later height was approximately 3 for both tests. Qualitative techniques that were employed to characterize the complex flow included surface oil flow visualization for the wind tunnel tests, and dye injection for the water channel tests. Quantitative techniques that were employed to characterize the flow included Cobra Probe to determine point-wise steady and unsteady 3D velocities, Particle Image Velocimetry (PIV) to determine 3D velocities and turbulence statistics along specified planes, Pressure Sensitive Paint (PSP) to determine mean surface pressures, and Fringe Imaging Skin Friction (FISF) to determine surface skin friction (magnitude and direction). This initial report summarizes the experimental set-up, techniques used, data acquired and describes some details of the dataset that is being constructed for use by other researchers, especially the CFD community. Subsequent reports will discuss the data and their interpretation in more detail

  20. Modeling marine surface microplastic transport to assess optimal removal locations

    International Nuclear Information System (INIS)

    Sherman, Peter; Van Sebille, Erik

    2016-01-01

    Marine plastic pollution is an ever-increasing problem that demands immediate mitigation and reduction plans. Here, a model based on satellite-tracked buoy observations and scaled to a large data set of observations on microplastic from surface trawls was used to simulate the transport of plastics floating on the ocean surface from 2015 to 2025, with the goal to assess the optimal marine microplastic removal locations for two scenarios: removing the most surface microplastic and reducing the impact on ecosystems, using plankton growth as a proxy. The simulations show that the optimal removal locations are primarily located off the coast of China and in the Indonesian Archipelago for both scenarios. Our estimates show that 31% of the modeled microplastic mass can be removed by 2025 using 29 plastic collectors operating at a 45% capture efficiency from these locations, compared to only 17% when the 29 plastic collectors are moored in the North Pacific garbage patch, between Hawaii and California. The overlap of ocean surface microplastics and phytoplankton growth can be reduced by 46% at our proposed locations, while sinks in the North Pacific can only reduce the overlap by 14%. These results are an indication that oceanic plastic removal might be more effective in removing a greater microplastic mass and in reducing potential harm to marine life when closer to shore than inside the plastic accumulation zones in the centers of the gyres. (letter)