Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

Science.gov (United States)

Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

2018-01-01

The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

An Incremental Weighted Least Squares Approach to Surface Lights Fields

Science.gov (United States)

Coombe, Greg; Lastra, Anselmo

An Image-Based Rendering (IBR) approach to appearance modelling enables the capture of a wide variety of real physical surfaces with complex reflectance behaviour. The challenges with this approach are handling the large amount of data, rendering the data efficiently, and previewing the model as it is being constructed. In this paper, we introduce the Incremental Weighted Least Squares approach to the representation and rendering of spatially and directionally varying illumination. Each surface patch consists of a set of Weighted Least Squares (WLS) node centers, which are low-degree polynomial representations of the anisotropic exitant radiance. During rendering, the representations are combined in a non-linear fashion to generate a full reconstruction of the exitant radiance. The rendering algorithm is fast, efficient, and implemented entirely on the GPU. The construction algorithm is incremental, which means that images are processed as they arrive instead of in the traditional batch fashion. This human-in-the-loop process enables the user to preview the model as it is being constructed and to adapt to over-sampling and under-sampling of the surface appearance.

Computational Complexity of Combinatorial Surfaces

NARCIS (Netherlands)

Vegter, Gert; Yap, Chee K.

1990-01-01

We investigate the computational problems associated with combinatorial surfaces. Specifically, we present an algorithm (based on the Brahana-Dehn-Heegaard approach) for transforming the polygonal schema of a closed triangulated surface into its canonical form in O(n log n) time, where n is the

Alkali-crown ether complexes at metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Thontasen, Nicha; Deng, Zhitao; Rauschenbach, Stephan [Max Planck Institute for Solid State Research, Stuttgart (Germany); Levita, Giacomo [University of Trieste, Trieste (Italy); Malinowski, Nikola [Max Planck Institute for Solid State Research, Stuttgart (Germany); Bulgarian Academy of Sciences, Sofia (Bulgaria); Kern, Klaus [Max Planck Institute for Solid State Research, Stuttgart (Germany); EPFL, Lausanne (Switzerland)

2010-07-01

Crown ethers are polycyclic ethers which, in solution, selectively bind cations depending on the size of the ring cavity. The study of a single host-guest complex is highly desirable in order to reveal the characteristics of these specific interactions at the atomic scale. Such detailed investigation is possible at the surface where high resolution imaging tools like scanning tunneling microscopy (STM) can be applied. Here, electrospray ion beam deposition (ES-IBD) is employed for the deposition of Dibenzo-24-crown-8 (DB24C8)-H{sup +}, -Na{sup +} and -Cs{sup +} complexes on a solid surface in ultrahigh vacuum (UHV). Where other deposition techniques have not been successful, this deposition technique combines the advantages of solution based preparation of the complex ions with a highly clean and controlled deposition in UHV. Single molecular structures and the cation-binding of DB24C8 at the surface are studied in situ by STM and MALDI-MS (matrix assisted laser desorption ionization mass spectrometry). The internal structure of the complex, i.e. ring and cavity, is observable only when alkali cations are incorporated. The BD24C8-H{sup +} complex in contrast appears as a compact feature. This result is in good agreement with theoretical models based on density functional theory calculations.

Post-closure biosphere assessment modelling: comparison of complex and more stylised approaches.

Science.gov (United States)

Walke, Russell C; Kirchner, Gerald; Xu, Shulan; Dverstorp, Björn

2015-10-01

Geological disposal facilities are the preferred option for high-level radioactive waste, due to their potential to provide isolation from the surface environment (biosphere) on very long timescales. Assessments need to strike a balance between stylised models and more complex approaches that draw more extensively on site-specific information. This paper explores the relative merits of complex versus more stylised biosphere models in the context of a site-specific assessment. The more complex biosphere modelling approach was developed by the Swedish Nuclear Fuel and Waste Management Co (SKB) for the Formark candidate site for a spent nuclear fuel repository in Sweden. SKB's approach is built on a landscape development model, whereby radionuclide releases to distinct hydrological basins/sub-catchments (termed 'objects') are represented as they evolve through land rise and climate change. Each of seventeen of these objects is represented with more than 80 site specific parameters, with about 22 that are time-dependent and result in over 5000 input values per object. The more stylised biosphere models developed for this study represent releases to individual ecosystems without environmental change and include the most plausible transport processes. In the context of regulatory review of the landscape modelling approach adopted in the SR-Site assessment in Sweden, the more stylised representation has helped to build understanding in the more complex modelling approaches by providing bounding results, checking the reasonableness of the more complex modelling, highlighting uncertainties introduced through conceptual assumptions and helping to quantify the conservatisms involved. The more stylised biosphere models are also shown capable of reproducing the results of more complex approaches. A major recommendation is that biosphere assessments need to justify the degree of complexity in modelling approaches as well as simplifying and conservative assumptions. In light of

Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation

Energy Technology Data Exchange (ETDEWEB)

Veselská, Veronika, E-mail: veselskav@fzp.czu.cz [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Fajgar, Radek [Department of Analytical and Material Chemistry, Institute of Chemical Process Fundamentals of the CAS, v.v.i., Rozvojová 135/1, CZ-16502, Prague (Czech Republic); Číhalová, Sylva [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Bolanz, Ralph M. [Institute of Geosciences, Friedrich-Schiller-University Jena, Carl-Zeiss-Promenade 10, DE-07745, Jena (Germany); Göttlicher, Jörg; Steininger, Ralph [ANKA Synchrotron Radiation Facility, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, DE-76344, Eggenstein-Leopoldshafen (Germany); Siddique, Jamal A.; Komárek, Michael [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic)

2016-11-15

Highlights: • Study of Cr(VI) adsorption on soil minerals over a large range of conditions. • Combined surface complexation modeling and spectroscopic techniques. • Diffuse-layer and triple-layer models used to obtain fits to experimental data. • Speciation of Cr(VI) and Cr(III) was assessed. - Abstract: This study investigates the mechanisms of Cr(VI) adsorption on natural clay (illite and kaolinite) and synthetic (birnessite and ferrihydrite) minerals, including its speciation changes, and combining quantitative thermodynamically based mechanistic surface complexation models (SCMs) with spectroscopic measurements. Series of adsorption experiments have been performed at different pH values (3–10), ionic strengths (0.001–0.1 M KNO{sub 3}), sorbate concentrations (10{sup −4}, 10{sup −5}, and 10{sup −6} M Cr(VI)), and sorbate/sorbent ratios (50–500). Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy were used to determine the surface complexes, including surface reactions. Adsorption of Cr(VI) is strongly ionic strength dependent. For ferrihydrite at pH <7, a simple diffuse-layer model provides a reasonable prediction of adsorption. For birnessite, bidentate inner-sphere complexes of chromate and dichromate resulted in a better diffuse-layer model fit. For kaolinite, outer-sphere complexation prevails mainly at lower Cr(VI) loadings. Dissolution of solid phases needs to be considered for better SCMs fits. The coupled SCM and spectroscopic approach is thus useful for investigating individual minerals responsible for Cr(VI) retention in soils, and improving the handling and remediation processes.

Surface complexation modelling applied to the sorption of nickel on silica

International Nuclear Information System (INIS)

Olin, M.

1995-10-01

The modelling based on a mechanistic approach, of a sorption experiment is presented in the report. The system chosen for experiments (nickel + silica) is modelled by using literature values for some parameters, the remainder being fitted by existing experimental results. All calculations are performed by HYDRAQL, a model planned especially for surface complexation modelling. Allmost all the calculations are made by using the Triple-Layer Model (TLM) approach, which appeared to be sufficiently flexible for the silica system. The report includes a short description of mechanistic sorption models, input data, experimental results and modelling results (mostly graphical presentations). (13 refs., 40 figs., 4 tabs.)

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)

Compact complex surfaces with geometric structures related to split quaternions

International Nuclear Information System (INIS)

Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

2012-01-01

We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

Surface laser marking optimization using an experimental design approach

Science.gov (United States)

Brihmat-Hamadi, F.; Amara, E. H.; Lavisse, L.; Jouvard, J. M.; Cicala, E.; Kellou, H.

2017-04-01

Laser surface marking is performed on a titanium substrate using a pulsed frequency doubled Nd:YAG laser ( λ= 532 nm, τ pulse=5 ns) to process the substrate surface under normal atmospheric conditions. The aim of the work is to investigate, following experimental and statistical approaches, the correlation between the process parameters and the response variables (output), using a Design of Experiment method (DOE): Taguchi methodology and a response surface methodology (RSM). A design is first created using MINTAB program, and then the laser marking process is performed according to the planned design. The response variables; surface roughness and surface reflectance were measured for each sample, and incorporated into the design matrix. The results are then analyzed and the RSM model is developed and verified for predicting the process output for the given set of process parameters values. The analysis shows that the laser beam scanning speed is the most influential operating factor followed by the laser pumping intensity during marking, while the other factors show complex influences on the objective functions.

Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

Energy Technology Data Exchange (ETDEWEB)

Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

2017-06-01

Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

Characterization of surface complexes in enhanced Raman scattering

International Nuclear Information System (INIS)

Roy, D.; Furtak, T.E.

1984-01-01

An indicator molecule, para-nitrosodimethylanaline (p-NDMA), has been used to study the chemical nature of surface complexes involving the active site for SERS in the electrochemical environment. We present evidence for positively charged Ag atoms stabilized by coadsorbed Cl - ions as the primary sites which are produced during the oxidation reduction cycle treatment of an Ag electrode. Depending on the relative number of Cl - ions which influence the Ag site the active site demonstrates a greater or lesser electron accepting character toward p-NDMA. This character is influenced by the applied voltage and by the presence of Tl + ions in the bulk of the solution near the surface. As in previously studied systems p-NDMA/Cl - /Ag complexes demonstrate charge transfer excitation which in this case is from the p-NDMA to the Ag site. These results further solidify the importance of complex formation in electrochemical SERS and suggest that caution should be applied when using SERS as a quantitative measure of surface coverage

Approaching human language with complex networks

Science.gov (United States)

Cong, Jin; Liu, Haitao

2014-12-01

The interest in modeling and analyzing human language with complex networks is on the rise in recent years and a considerable body of research in this area has already been accumulated. We survey three major lines of linguistic research from the complex network approach: 1) characterization of human language as a multi-level system with complex network analysis; 2) linguistic typological research with the application of linguistic networks and their quantitative measures; and 3) relationships between the system-level complexity of human language (determined by the topology of linguistic networks) and microscopic linguistic (e.g., syntactic) features (as the traditional concern of linguistics). We show that the models and quantitative tools of complex networks, when exploited properly, can constitute an operational methodology for linguistic inquiry, which contributes to the understanding of human language and the development of linguistics. We conclude our review with suggestions for future linguistic research from the complex network approach: 1) relationships between the system-level complexity of human language and microscopic linguistic features; 2) expansion of research scope from the global properties to other levels of granularity of linguistic networks; and 3) combination of linguistic network analysis with other quantitative studies of language (such as quantitative linguistics).

Information visualization for the Structural Complexity Management Approach

OpenAIRE

Maurer, Maik;Braun, Thomas;Lindemann, Udo

2017-01-01

The handling of complexity poses an important challenge and a success factor for product design. A considerable percentage of complexity results from dependencies between system elements – as adaptations to single system elements can cause far-reaching consequences. The Structural Complexity Management (SCM) approach provides a five-step procedure that supports users in the identification, acquisition, analysis and optimization of system dependencies. The approach covers the handling of multi...

Approaching complexity by stochastic methods: From biological systems to turbulence

Energy Technology Data Exchange (ETDEWEB)

Friedrich, Rudolf [Institute for Theoretical Physics, University of Muenster, D-48149 Muenster (Germany); Peinke, Joachim [Institute of Physics, Carl von Ossietzky University, D-26111 Oldenburg (Germany); Sahimi, Muhammad [Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-1211 (United States); Reza Rahimi Tabar, M., E-mail: mohammed.r.rahimi.tabar@uni-oldenburg.de [Department of Physics, Sharif University of Technology, Tehran 11155-9161 (Iran, Islamic Republic of); Institute of Physics, Carl von Ossietzky University, D-26111 Oldenburg (Germany); Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck (Germany)

2011-09-15

This review addresses a central question in the field of complex systems: given a fluctuating (in time or space), sequentially measured set of experimental data, how should one analyze the data, assess their underlying trends, and discover the characteristics of the fluctuations that generate the experimental traces? In recent years, significant progress has been made in addressing this question for a class of stochastic processes that can be modeled by Langevin equations, including additive as well as multiplicative fluctuations or noise. Important results have emerged from the analysis of temporal data for such diverse fields as neuroscience, cardiology, finance, economy, surface science, turbulence, seismic time series and epileptic brain dynamics, to name but a few. Furthermore, it has been recognized that a similar approach can be applied to the data that depend on a length scale, such as velocity increments in fully developed turbulent flow, or height increments that characterize rough surfaces. A basic ingredient of the approach to the analysis of fluctuating data is the presence of a Markovian property, which can be detected in real systems above a certain time or length scale. This scale is referred to as the Markov-Einstein (ME) scale, and has turned out to be a useful characteristic of complex systems. We provide a review of the operational methods that have been developed for analyzing stochastic data in time and scale. We address in detail the following issues: (i) reconstruction of stochastic evolution equations from data in terms of the Langevin equations or the corresponding Fokker-Planck equations and (ii) intermittency, cascades, and multiscale correlation functions.

Approaching complexity by stochastic methods: From biological systems to turbulence

International Nuclear Information System (INIS)

Friedrich, Rudolf; Peinke, Joachim; Sahimi, Muhammad; Reza Rahimi Tabar, M.

2011-01-01

This review addresses a central question in the field of complex systems: given a fluctuating (in time or space), sequentially measured set of experimental data, how should one analyze the data, assess their underlying trends, and discover the characteristics of the fluctuations that generate the experimental traces? In recent years, significant progress has been made in addressing this question for a class of stochastic processes that can be modeled by Langevin equations, including additive as well as multiplicative fluctuations or noise. Important results have emerged from the analysis of temporal data for such diverse fields as neuroscience, cardiology, finance, economy, surface science, turbulence, seismic time series and epileptic brain dynamics, to name but a few. Furthermore, it has been recognized that a similar approach can be applied to the data that depend on a length scale, such as velocity increments in fully developed turbulent flow, or height increments that characterize rough surfaces. A basic ingredient of the approach to the analysis of fluctuating data is the presence of a Markovian property, which can be detected in real systems above a certain time or length scale. This scale is referred to as the Markov-Einstein (ME) scale, and has turned out to be a useful characteristic of complex systems. We provide a review of the operational methods that have been developed for analyzing stochastic data in time and scale. We address in detail the following issues: (i) reconstruction of stochastic evolution equations from data in terms of the Langevin equations or the corresponding Fokker-Planck equations and (ii) intermittency, cascades, and multiscale correlation functions.

Complex Regional Pain Syndrome and Treatment Approaches

Directory of Open Access Journals (Sweden)

Neslihan Gokcen

2013-08-01

Full Text Available Complex Regional Pain Syndrome is a symptom complex including severe pain which is disproportioned by the initiating event. Formerly, it was known as reflex sympathetic dystropy, Sudeck’s atrophy and algoneurodystrophy. There are two types of complex regional pain syndrome (CPRS. CRPS type 1 (Reflex sympathetic dystropy occurs after a minor trauma of the extremities, CRPS type 2 (Causalgia occurs following peripheral nevre injury. Diagnosis is made according to the history, symptoms and physical findings of the patients. Patient education, physical therapy and medical treatment are the most common treatment approaches of complex regional pain syndrome. The aim of this review is to revise the treatment options ofcomplex regional pain syndrome, as well as to overview the new treatment approaches and options for the refractory complex regional pain syndrome cases. [Archives Medical Review Journal 2013; 22(4.000: 514-531

Joint body and surface wave tomography applied to the Toba caldera complex (Indonesia)

Science.gov (United States)

Jaxybulatov, Kairly; Koulakov, Ivan; Shapiro, Nikolai

2016-04-01

We developed a new algorithm for a joint body and surface wave tomography. The algorithm is a modification of the existing LOTOS code (Koulakov, 2009) developed for local earthquake tomography. The input data for the new method are travel times of P and S waves and dispersion curves of Rayleigh and Love waves. The main idea is that the two data types have complementary sensitivities. The body-wave data have good resolution at depth, where we have enough crossing rays between sources and receivers, whereas the surface waves have very good near-surface resolution. The surface wave dispersion curves can be retrieved from the correlations of the ambient seismic noise and in this case the sampled path distribution does not depend on the earthquake sources. The contributions of the two data types to the inversion are controlled by the weighting of the respective equations. One of the clearest cases where such approach may be useful are volcanic systems in subduction zones with their complex magmatic feeding systems that have deep roots in the mantle and intermediate magma chambers in the crust. In these areas, the joint inversion of different types of data helps us to build a comprehensive understanding of the entire system. We apply our algorithm to data collected in the region surrounding the Toba caldera complex (north Sumatra, Indonesia) during two temporary seismic experiments (IRIS, PASSCAL, 1995, GFZ, LAKE TOBA, 2008). We invert 6644 P and 5240 S wave arrivals and ~500 group velocity dispersion curves of Rayleigh and Love waves. We present a series of synthetic tests and real data inversions which show that joint inversion approach gives more reliable results than the separate inversion of two data types. Koulakov, I., LOTOS code for local earthquake tomographic inversion. Benchmarks for testing tomographic algorithms, Bull. seism. Soc. Am., 99(1), 194-214, 2009, doi:10.1785/0120080013

Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

Energy Technology Data Exchange (ETDEWEB)

Zhang, Miao-Rong [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); University of Chinese Academy of Sciences, 100049 Beijing (China); Hou, Fei; Wang, Zu-Gang; Zhang, Shao-Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); Changchun University of Science and Technology, 130022 Changchun (China); Pan, Ge-Bo, E-mail: gbpan2008@sinano.ac.cn [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China)

2017-07-15

Graphical abstract: GaN surface was etched by 0.3 M EDTA-2Na. The proposed complexation dissolution mechanism can be applicable to almost all neutral etchants under the prerequisite of strong light and electric field. - Highlights: • GaN surface was etched by EDTA-2Na. • GaN may be dissolved into EDTA-2Na by forming Ga–EDTA complex. • We propose the complexation dissolution mechanism for the first time. - Abstract: Gallium nitride (GaN) surface was etched by 0.3 M ethylenediamine tetraacetic acid disodium (EDTA-2Na) via photoelectrochemical etching technique. SEM images reveal the etched GaN surface becomes rough and irregular. The pore density is up to 1.9 × 10{sup 9} per square centimeter after simple acid post-treatment. The difference of XPS spectra of Ga 3d, N 1s and O 1s between the non-etched and freshly etched GaN surfaces can be attributed to the formation of Ga–EDTA complex at the etching interface between GaN and EDTA-2Na. The proposed complexation dissolution mechanism can be broadly applicable to almost all neutral etchants under the prerequisite of strong light and electric field. From the point of view of environment, safety and energy, EDTA-2Na has obvious advantages over conventionally corrosive etchants. Moreover, as the further and deeper study of such nearly neutral etchants, GaN etching technology has better application prospect in photoelectric micro-device fabrication.

Incorporating classic adsorption isotherms into modern surface complexation models: implications for sorption of radionuclides

International Nuclear Information System (INIS)

Kulik, D.A.

2005-01-01

Full text of publication follows: Computer-aided surface complexation models (SCM) tend to replace the classic adsorption isotherm (AI) analysis in describing mineral-water interface reactions such as radionuclide sorption onto (hydr) oxides and clays. Any site-binding SCM based on the mole balance of surface sites, in fact, reproduces the (competitive) Langmuir isotherm, optionally amended with electrostatic Coulomb's non-ideal term. In most SCM implementations, it is difficult to incorporate real-surface phenomena (site heterogeneity, lateral interactions, surface condensation) described in classic AI approaches other than Langmuir's. Thermodynamic relations between SCMs and AIs that remained obscure in the past have been recently clarified using new definitions of standard and reference states of surface species [1,2]. On this basis, a method for separating the Langmuir AI into ideal (linear) and non-ideal parts [2] was applied to multi-dentate Langmuir, Frumkin, and BET isotherms. The aim of this work was to obtain the surface activity coefficient terms that make the SCM site mole balance constraints obsolete and, in this way, extend thermodynamic SCMs to cover sorption phenomena described by the respective AIs. The multi-dentate Langmuir term accounts for the site saturation with n-dentate surface species, as illustrated on modeling bi-dentate U VI complexes on goethite or SiO 2 surfaces. The Frumkin term corrects for the lateral interactions of the mono-dentate surface species; in particular, it has the same form as the Coulombic term of the constant-capacitance EDL combined with the Langmuir term. The BET term (three parameters) accounts for more than a monolayer adsorption up to the surface condensation; it can potentially describe the surface precipitation of nickel and other cations on hydroxides and clay minerals. All three non-ideal terms (in GEM SCMs implementation [1,2]) by now are used for non-competing surface species only. Upon 'surface dilution

Evaluating Complex Healthcare Systems: A Critique of Four Approaches

Directory of Open Access Journals (Sweden)

Heather Boon

2007-01-01

Full Text Available The purpose of this paper is to bring clarity to the emerging conceptual and methodological literature that focuses on understanding and evaluating complex or ‘whole’ systems of healthcare. An international working group reviewed literature from interdisciplinary or interprofessional groups describing approaches to the evaluation of complex systems of healthcare. The following four key approaches were identified: a framework from the MRC (UK, whole systems research, whole medical systems research described by NCCAM (USA and a model from NAFKAM (Norway. Main areas of congruence include acknowledgment of the inherent complexity of many healthcare interventions and the need to find new ways to evaluate these; the need to describe and understand the components of complex interventions in context (as they are actually practiced; the necessity of using mixed methods including randomized clinical trials (RCTs (explanatory and pragmatic and qualitative approaches; the perceived benefits of a multidisciplinary team approach to research; and the understanding that methodological developments in this field can be applied to both complementary and alternative medicine (CAM as well as conventional therapies. In contrast, the approaches differ in the following ways: terminology used, the extent to which the approach attempts to be applicable to both CAM and conventional medical interventions; the prioritization of research questions (in order of what should be done first especially with respect to how the ‘definitive’ RCT fits into the process of assessing complex healthcare systems; and the need for a staged approach. There appears to be a growing international understanding of the need for a new perspective on assessing complex healthcare systems.

Surface complexation modeling of the effects of phosphate on uranium(VI) adsorption

Energy Technology Data Exchange (ETDEWEB)

Romero-Gonzalez, M.R.; Cheng, T.; Barnett, M.O. [Auburn Univ., AL (United States). Dept. of Civil Engeneering; Roden, E.E. [Wisconsin Univ., Madison, WI (United States). Dept. of Geology and Geophysics

2007-07-01

Previous published data for the adsorption of U(VI) and/or phosphate onto amorphous Fe(III) oxides (hydrous ferric oxide, HFO) and crystalline Fe(III) oxides (goethite) was examined. These data were then used to test the ability of a commonly-used surface complexation model (SCM) to describe the adsorption of U(VI) and phosphate onto pure amorphous and crystalline Fe(III) oxides and synthetic goethite-coated sand, a surrogate for a natural Fe(III)-coated material, using the component additivity (CA) approach. Our modeling results show that this model was able to describe U(VI) adsorption onto both amorphous and crystalline Fe(III) oxides and also goethite-coated sand quite well in the absence of phosphate. However, because phosphate adsorption exhibits a stronger dependence on Fe(III) oxide type than U(VI) adsorption, we could not use this model to consistently describe phosphate adsorption onto both amorphous and crystalline Fe(III) oxides and goethite-coated sand. However, the effects of phosphate on U(VI) adsorption could be incorporated into the model to describe U(VI) adsorption to both amorphous and crystalline Fe(III) oxides and goethite-coated sand, at least for an initial approximation. These results illustrate both the potential and limitations of using surface complexation models developed from pure systems to describe metal/radionuclide adsorption under more complex conditions. (orig.)

Surface complexation modeling of the effects of phosphate on uranium(VI) adsorption

International Nuclear Information System (INIS)

Romero-Gonzalez, M.R.; Cheng, T.; Barnett, M.O.; Roden, E.E.

2007-01-01

Previous published data for the adsorption of U(VI) and/or phosphate onto amorphous Fe(III) oxides (hydrous ferric oxide, HFO) and crystalline Fe(III) oxides (goethite) was examined. These data were then used to test the ability of a commonly-used surface complexation model (SCM) to describe the adsorption of U(VI) and phosphate onto pure amorphous and crystalline Fe(III) oxides and synthetic goethite-coated sand, a surrogate for a natural Fe(III)-coated material, using the component additivity (CA) approach. Our modeling results show that this model was able to describe U(VI) adsorption onto both amorphous and crystalline Fe(III) oxides and also goethite-coated sand quite well in the absence of phosphate. However, because phosphate adsorption exhibits a stronger dependence on Fe(III) oxide type than U(VI) adsorption, we could not use this model to consistently describe phosphate adsorption onto both amorphous and crystalline Fe(III) oxides and goethite-coated sand. However, the effects of phosphate on U(VI) adsorption could be incorporated into the model to describe U(VI) adsorption to both amorphous and crystalline Fe(III) oxides and goethite-coated sand, at least for an initial approximation. These results illustrate both the potential and limitations of using surface complexation models developed from pure systems to describe metal/radionuclide adsorption under more complex conditions. (orig.)

Transmission X-ray scattering as a probe for complex liquid-surface structures

Energy Technology Data Exchange (ETDEWEB)

Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; Kuzmenko, Ivan

2016-01-28

The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

Structure and reactivity of heterogeneous surfaces and study of the geometry of surface complexes. Progress report, January 1, 1984-December 31, 1984

International Nuclear Information System (INIS)

Landman, U.

1984-01-01

Since the beginning of this project, our group has been involved in theoretical studies of surface phenomena and processes, aimed toward increasing our understanding of fundamental processes which govern the properties of material surfaces. Our studies cover a wide spectrum of surface phenomena: surface reactivity, surface crystallography, electronic and vibrational structure, dynamical processes, phase transformations and phase change, the properties of interfaces and investigations of material processing and novel materials preparation techniques. In these investigations we develop and employ analytical and novel numerical, simulation, methods for the study of complex surface phenomena. Our recent surface molecular dynamics studies and simulations of laser annealing phenomena opened new avenues for the investigation of the microscopic dynamics and evolution of equilibrium and non-equilibrium processes at surfaces and interfaces. Our current studies of metallic glasses using a new langrangian formulation which includes all components of the total energy (density dependent electron gas, single particle and pair interactions) of the system, represents a novel approach for theoretical studies of this important class of systems

Symplectic geometry on moduli spaces of holomorphic bundles over complex surfaces

OpenAIRE

Khesin, Boris; Rosly, Alexei

2000-01-01

We give a comparative description of the Poisson structures on the moduli spaces of flat connections on real surfaces and holomorphic Poisson structures on the moduli spaces of holomorphic bundles on complex surfaces. The symplectic leaves of the latter are classified by restrictions of the bundles to certain divisors. This can be regarded as fixing a "complex analogue of the holonomy" of a connection along a "complex analogue of the boundary" in analogy with the real case.

Native Liquid Extraction Surface Analysis Mass Spectrometry: Analysis of Noncovalent Protein Complexes Directly from Dried Substrates

Science.gov (United States)

Martin, Nicholas J.; Griffiths, Rian L.; Edwards, Rebecca L.; Cooper, Helen J.

2015-08-01

Liquid extraction surface analysis (LESA) mass spectrometry is a promising tool for the analysis of intact proteins from biological substrates. Here, we demonstrate native LESA mass spectrometry of noncovalent protein complexes of myoglobin and hemoglobin from a range of surfaces. Holomyoglobin, in which apomyoglobin is noncovalently bound to the prosthetic heme group, was observed following LESA mass spectrometry of myoglobin dried onto glass and polyvinylidene fluoride surfaces. Tetrameric hemoglobin [(αβ)2 4H] was observed following LESA mass spectrometry of hemoglobin dried onto glass and polyvinylidene fluoride (PVDF) surfaces, and from dried blood spots (DBS) on filter paper. Heme-bound dimers and monomers were also observed. The `contact' LESA approach was particularly suitable for the analysis of hemoglobin tetramers from DBS.

Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

Energy Technology Data Exchange (ETDEWEB)

Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactive Transport; Stockmann, Madlen [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

2017-06-01

In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO{sub 4} by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

International Nuclear Information System (INIS)

Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna; Stockmann, Madlen

2017-01-01

In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO_4 by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

Engineering the cell surface display of cohesins for assembly of cellulosome-inspired enzyme complexes on Lactococcus lactis

Directory of Open Access Journals (Sweden)

Wieczorek Andrew S

2010-09-01

displayed with efficiencies approaching 104 complexes/cell. Conclusions We report the successful display of cellulosome-inspired recombinant complexes on the surface of Lactococcus lactis. Significant differences in display efficiency among constructs were observed and attributed to their structural characteristics including protein conformation and solubility, scaffold size, and the inclusion and exclusion of non-cohesin modules. The surface-display of functional scaffold proteins described here represents a key step in the development of recombinant microorganisms capable of carrying out a variety of metabolic processes including the direct conversion of cellulosic substrates into fuels and chemicals.

Understanding complex urban systems multidisciplinary approaches to modeling

CERN Document Server

Gurr, Jens; Schmidt, J

2014-01-01

Understanding Complex Urban Systems takes as its point of departure the insight that the challenges of global urbanization and the complexity of urban systems cannot be understood – let alone ‘managed’ – by sectoral and disciplinary approaches alone. But while there has recently been significant progress in broadening and refining the methodologies for the quantitative modeling of complex urban systems, in deepening the theoretical understanding of cities as complex systems, or in illuminating the implications for urban planning, there is still a lack of well-founded conceptual thinking on the methodological foundations and the strategies of modeling urban complexity across the disciplines. Bringing together experts from the fields of urban and spatial planning, ecology, urban geography, real estate analysis, organizational cybernetics, stochastic optimization, and literary studies, as well as specialists in various systems approaches and in transdisciplinary methodologies of urban analysis, the volum...

GEOQUIMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling versus K[D])

International Nuclear Information System (INIS)

Hammond, Glenn E.; Cygan, Randall Timothy

2007-01-01

Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K D approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K D and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given

Coordination Approaches for Complex Software Systems

NARCIS (Netherlands)

Bosse, T.; Hoogendoorn, M.; Treur, J.

2006-01-01

This document presents the results of a collaboration between the Vrije Universiteit Amsterdam, Department of Artificial Intelligence and Force Vision to investigate coordination approaches for complex software systems. The project was funded by Force Vision.

Cranio-orbital approach for complex aneurysmal surgery.

LENUS (Irish Health Repository)

Kelleher, M O

2012-02-03

Certain aneurysms of the anterior circulation continue to offer a technical challenge for safe exposure and clipping. The purpose of this paper was to describe the cranio-orbital approach for surgical clipping of complex aneurysms and to evaluate prospectively the associated complications of this approach. Prospective audit of all patients undergoing cranio-orbital approach for aneurysm surgery from 1997 to 2004 by the senior author. Twenty-five patients, eight male and 17 female, median age of 52 years, range 28-73. All patients had a standard pterional approach supplemented by an orbital osteotomy. In the 7-year period 367 patients underwent treatment for their aneurysms (169 clipped and 198 coiled). Of the 169 patients who were operated on, 29 had a skull base approach, of which 25 were cranio-orbital. The aneurysm location was as follows: 16 middle cerebral artery (MCA), three carotid bifurcation, four anterior communicating artery (ACOMM), one ophthalmic and one basilar. There were no approach-related complications. The cranio-orbital craniotomy can be a useful adjunct in the surgical treatment of giant or complex aneurysms. It offers the following advantages over a standard pterional approach: reduces operative distance; allows easy splitting of the sylvian fissure; and provides a wide arc of exposure with multiple working corridors.

A novel approach to generate random surface thermal loads in piping

Energy Technology Data Exchange (ETDEWEB)

Costa Garrido, Oriol, E-mail: oriol.costa@ijs.si; El Shawish, Samir; Cizelj, Leon

2014-07-01

Highlights: • Approach for generating continuous and time-dependent random thermal fields. • Temperature fields simulate fluid mixing thermal loads at fluid–wall interface. • Through plane-wave decomposition, experimental temperature statistics are reproduced. • Validation of the approach with a case study from literature. • Random surface thermal loads generation for future thermal fatigue analyses of piping. - Abstract: There is a need to perform three-dimensional mechanical analyses of pipes, subjected to complex thermo-mechanical loadings such as the ones evolving from turbulent fluid mixing in a T-junction. A novel approach is proposed in this paper for fast and reliable generation of random thermal loads at the pipe surface. The resultant continuous and time-dependent temperature fields simulate the fluid mixing thermal loads at the fluid–wall interface. The approach is based on reproducing discrete fluid temperature statistics, from experimental readings or computational fluid dynamic simulation's results, at interface locations through plane-wave decomposition of temperature fluctuations. The obtained random thermal fields contain large scale instabilities such as cold and hot spots traveling at flow velocities. These low frequency instabilities are believed to be among the major causes of the thermal fatigue in T-junction configurations. The case study found in the literature has been used to demonstrate the generation of random surface thermal loads. The thermal fields generated with the proposed approach are statistically equivalent (within the first two moments) to those from CFD simulations results of similar characteristics. The fields maintain the input data at field locations for a large set of parameters used to generate the thermal loads. This feature will be of great advantage in future sensitivity fatigue analyses of three-dimensional pipe structures.

A novel approach to generate random surface thermal loads in piping

International Nuclear Information System (INIS)

Costa Garrido, Oriol; El Shawish, Samir; Cizelj, Leon

2014-01-01

Highlights: • Approach for generating continuous and time-dependent random thermal fields. • Temperature fields simulate fluid mixing thermal loads at fluid–wall interface. • Through plane-wave decomposition, experimental temperature statistics are reproduced. • Validation of the approach with a case study from literature. • Random surface thermal loads generation for future thermal fatigue analyses of piping. - Abstract: There is a need to perform three-dimensional mechanical analyses of pipes, subjected to complex thermo-mechanical loadings such as the ones evolving from turbulent fluid mixing in a T-junction. A novel approach is proposed in this paper for fast and reliable generation of random thermal loads at the pipe surface. The resultant continuous and time-dependent temperature fields simulate the fluid mixing thermal loads at the fluid–wall interface. The approach is based on reproducing discrete fluid temperature statistics, from experimental readings or computational fluid dynamic simulation's results, at interface locations through plane-wave decomposition of temperature fluctuations. The obtained random thermal fields contain large scale instabilities such as cold and hot spots traveling at flow velocities. These low frequency instabilities are believed to be among the major causes of the thermal fatigue in T-junction configurations. The case study found in the literature has been used to demonstrate the generation of random surface thermal loads. The thermal fields generated with the proposed approach are statistically equivalent (within the first two moments) to those from CFD simulations results of similar characteristics. The fields maintain the input data at field locations for a large set of parameters used to generate the thermal loads. This feature will be of great advantage in future sensitivity fatigue analyses of three-dimensional pipe structures

COMPLEX SURFACE HARDENING OF STEEL ARTICLES

Directory of Open Access Journals (Sweden)

A. V. Kovalchuk

2014-01-01

Full Text Available The method of complex surface hardening of steel detailswas designed. The method is a compound of two processes of hardening: chemical heat treatment and physical vapor deposition (PVD of the coating. The result, achieved in this study is much higher, than in other work on this topic and is cumulative. The method designed can be used in mechanical engineering, medicine, energetics and is perspective for military and space technologies.

Complex Needs or Simplistic Approaches? Homelessness Services and People with Complex Needs in Edinburgh

Directory of Open Access Journals (Sweden)

Manuel Macias Balda

2016-10-01

Full Text Available This research addresses how homelessness services from the statutory and voluntary sector are working for people with complex needs in the City of Edinburgh. Using a qualitative approach, it analyses the service providers’ perspectives on the concept, challenges and what works when dealing with this group of people. It also explores the opinions of a sample of service users, categorised as having complex needs, regarding the accommodation and support they are receiving. After analysing the data, it is argued that homelessness agencies do not have an appropriate cognitive nor institutional framework that facilitates an effective approach to work with people with complex needs. The lack of a sophisticated understanding that recognises the relational difficulties of individuals and the presence of structural, organisational, professional and interpersonal barriers hinder the development of positive long-term relationships which is considered as the key factor of change. For this reason, it is recommended to address a set of factors that go beyond simplistic and linear approaches and move towards complex responses in order to tackle homelessness from a broader perspective and, ultimately, achieve social inclusion.

Computational approach to Riemann surfaces

CERN Document Server

Klein, Christian

2011-01-01

This volume offers a well-structured overview of existent computational approaches to Riemann surfaces and those currently in development. The authors of the contributions represent the groups providing publically available numerical codes in this field. Thus this volume illustrates which software tools are available and how they can be used in practice. In addition examples for solutions to partial differential equations and in surface theory are presented. The intended audience of this book is twofold. It can be used as a textbook for a graduate course in numerics of Riemann surfaces, in which case the standard undergraduate background, i.e., calculus and linear algebra, is required. In particular, no knowledge of the theory of Riemann surfaces is expected; the necessary background in this theory is contained in the Introduction chapter. At the same time, this book is also intended for specialists in geometry and mathematical physics applying the theory of Riemann surfaces in their research. It is the first...

From Hamiltonian chaos to complex systems a nonlinear physics approach

CERN Document Server

Leonetti, Marc

2013-01-01

From Hamiltonian Chaos to Complex Systems: A Nonlinear Physics Approach collects contributions on recent developments in non-linear dynamics and statistical physics with an emphasis on complex systems. This book provides a wide range of state-of-the-art research in these fields. The unifying aspect of this book is a demonstration of how similar tools coming from dynamical systems, nonlinear physics, and statistical dynamics can lead to a large panorama of  research in various fields of physics and beyond, most notably with the perspective of application in complex systems. This book also: Illustrates the broad research influence of tools coming from dynamical systems, nonlinear physics, and statistical dynamics Adopts a pedagogic approach to facilitate understanding by non-specialists and students Presents applications in complex systems Includes 150 illustrations From Hamiltonian Chaos to Complex Systems: A Nonlinear Physics Approach is an ideal book for graduate students and researchers working in applied...

Surface Water Contamination and Los Alamos National Laboratory's Holistic Approach to Mitigation

International Nuclear Information System (INIS)

Katzman, D.; Veenis, S.; Reneau, S.

2009-01-01

A sediment and contaminant transport mitigation project is being implemented at Los Alamos National Laboratory. This effort is driven by a requirement from State of New Mexico regulators and is also in concert with efforts underway to support a surface-water diversion project by a Santa Fe, NM, public water utility. The effort is being implemented in a large geomorphically and hydrologically complex watershed. Rather than simply attempting to trap sediment in a retention basin, this effort uses a watershed-scale holistic approach with intent to promote watershed healing. (authors)

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.

Engineering yeast consortia for surface-display of complex cellulosome structures

Energy Technology Data Exchange (ETDEWEB)

Chen, Wilfred [University of Delaware

2014-03-31

As our society marches toward a more technologically advanced future, energy and environmental sustainability are some of the most challenging problems we face today. Biomass is one of the most abundant renewable-feedstock for sustainable production of biofuels. However, the main technological obstacle to more widespread uses of this resource is the lack of low-cost technologies to overcome the recalcitrant nature of the cellulosic structure, especially the hydrolysis step on highly ordered celluloses. In this proposal, we successfully engineered several efficient and inexpensive whole-cell biocatalysts in an effort to produce economically compatible and sustainable biofuels, namely cellulosic ethanol. Our approach was to display of a highly efficient cellulolytic enzyme complex, named cellulosome, on the surface of a historical ethanol producer Saccharomyces cerevisiae for the simultaneous and synergistic saccharification and fermentation of cellulose to ethanol. We first demonstrated the feasibility of assembling a mini-cellulosome by incubating E. coli lysates expressing three different cellulases. Resting cells displaying mini-cellulosomes produced 4-fold more ethanol from phosphoric acid-swollen cellulose (PASC) than cultures with only added enzymes. The flexibility to assemble the mini-cellulosome structure was further demonstrated using a synthetic yeast consortium through intracellular complementation. Direct ethanol production from PASC was demonstrated with resting cell cultures. To create a microorganism suitable for a more cost-effective process, called consolidated bioprocessing (CBP), a synthetic consortium capable of displaying mini-cellulosomes on the cell surface via intercellular complementation was created. To further improve the efficiency, a new adaptive strategy of employing anchoring and adaptor scaffoldins to amplify the number of enzymatic subunits was developed, resulting in the creation of an artificial tetravalent cellulosome on the

Applicability of surface complexation modelling in TVO's studies on sorption of radionuclides

International Nuclear Information System (INIS)

Carlsson, T.

1994-03-01

The report focuses on the possibility of applying surface complexation theories to the conditions at a potential repository site in Finland and of doing proper experimental work in order to determine necessary constants for the models. The report provides background information on: (1) what type experiments should be carried out in order to produce data for surface complexation modelling of sorption phenomena under potential Finnish repository conditions, and (2) how to design and perform properly such experiments, in order to gather data, develop models or both. The report does not describe in detail how proper surface complexation experiments or modelling should be carried out. The work contains several examples of information that may be valuable in both modelling and experimental work. (51 refs., 6 figs., 4 tabs.)

A method of reconstructing complex stratigraphic surfaces with multitype fault constraints

Science.gov (United States)

Deng, Shi-Wu; Jia, Yu; Yao, Xing-Miao; Liu, Zhi-Ning

2017-06-01

The construction of complex stratigraphic surfaces is widely employed in many fields, such as petroleum exploration, geological modeling, and geological structure analysis. It also serves as an important foundation for data visualization and visual analysis in these fields. The existing surface construction methods have several deficiencies and face various difficulties, such as the presence of multitype faults and roughness of resulting surfaces. In this paper, a surface modeling method that uses geometric partial differential equations (PDEs) is introduced for the construction of stratigraphic surfaces. It effectively solves the problem of surface roughness caused by the irregularity of stratigraphic data distribution. To cope with the presence of multitype complex faults, a two-way projection algorithm between threedimensional space and a two-dimensional plane is proposed. Using this algorithm, a unified method based on geometric PDEs is developed for dealing with multitype faults. Moreover, the corresponding geometric PDE is derived, and an algorithm based on an evolutionary solution is developed. The algorithm proposed for constructing spatial surfaces with real data verifies its computational efficiency and its ability to handle irregular data distribution. In particular, it can reconstruct faulty surfaces, especially those with overthrust faults.

Uncertainty analysis of point by point sampling complex surfaces using touch probe CMMs

DEFF Research Database (Denmark)

Barini, Emanuele; Tosello, Guido; De Chiffre, Leonardo

2007-01-01

The paper describes a study concerning point by point scanning of complex surfaces using tactile CMMs. A four factors-two level full factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, combined in a singl...

Post-closure biosphere assessment modelling: comparison of complex and more stylised approaches

Energy Technology Data Exchange (ETDEWEB)

Walke, Russell C. [Quintessa Limited, The Hub, 14 Station Road, Henley-on-Thames (United Kingdom); Kirchner, Gerald [University of Hamburg, ZNF, Beim Schlump 83, 20144 Hamburg (Germany); Xu, Shulan; Dverstorp, Bjoern [Swedish Radiation Safety Authority, SE-171 16 Stockholm (Sweden)

2014-07-01

Geological facilities are the preferred option for disposal of high-level radioactive waste, due to their potential to provide isolation from the surface environment (biosphere) on very long time scales. Safety cases developed in support of geological disposal include assessment of potential impacts on humans and wildlife in order to demonstrate compliance with regulatory criteria. As disposal programmes move from site-independent/generic assessments through site selection to applications for construction/operation and closure, the degree of understanding of the present-day site increases, together with increased site-specific information. Assessments need to strike a balance between simple models and more complex approaches that draw more extensively on this site-specific information. This paper explores the relative merits of complex versus more stylised biosphere models in the context of a site-specific assessment. The complex biosphere model was developed by the Swedish Nuclear Fuel and Waste Management Co (SKB) for the Formark candidate site for a spent nuclear fuel repository in Sweden. SKB's model is built on a landscape evolution model, whereby radionuclide releases to distinct hydrological basins/sub-catchments (termed 'objects') are represented as they evolve through land rise and climate change. The site is located on the Baltic coast with a terrestrial landscape including lakes, mires, forest and agriculture. The land at the site is projected to continue to rise due to post-glacial uplift leading to ecosystem transitions in excess of ten thousand years. The simple biosphere models developed for this study include the most plausible transport processes and represent various types of ecosystem. The complex biosphere models adopt a relatively coarse representation of the near-surface strata, which is shown to be conservative, but also to under-estimate the time scale required for potential doses to reach equilibrium with radionuclide fluxes

Polynomial fuzzy model-based approach for underactuated surface vessels

DEFF Research Database (Denmark)

Khooban, Mohammad Hassan; Vafamand, Navid; Dragicevic, Tomislav

2018-01-01

The main goal of this study is to introduce a new polynomial fuzzy model-based structure for a class of marine systems with non-linear and polynomial dynamics. The suggested technique relies on a polynomial Takagi–Sugeno (T–S) fuzzy modelling, a polynomial dynamic parallel distributed compensation...... surface vessel (USV). Additionally, in order to overcome the USV control challenges, including the USV un-modelled dynamics, complex nonlinear dynamics, external disturbances and parameter uncertainties, the polynomial fuzzy model representation is adopted. Moreover, the USV-based control structure...... and a sum-of-squares (SOS) decomposition. The new proposed approach is a generalisation of the standard T–S fuzzy models and linear matrix inequality which indicated its effectiveness in decreasing the tracking time and increasing the efficiency of the robust tracking control problem for an underactuated...

Advantages of a Modular Mars Surface Habitat Approach

Science.gov (United States)

Rucker, Michelle A.; Hoffman, Stephan J.; Andrews, Alida; Watts, Kevin

2018-01-01

Early crewed Mars mission concepts developed by the National Aeronautics and Space Administration (NASA) assumed a single, large habitat would house six crew members for a 500-day Mars surface stay. At the end of the first mission, all surface equipment, including the habitat, -would be abandoned and the process would be repeated at a different Martian landing site. This work was documented in a series of NASA publications culminating with the Mars Design Reference Mission 5.0 (NASA-SP-2009-566). The Evolvable Mars Campaign (EMC) explored whether re-using surface equipment at a single landing site could be more affordable than the Apollo-style explore-abandon-repeat mission cadence. Initial EMC assumptions preserved the single, monolithic habitat, the only difference being a new requirement to reuse the surface habitat for multiple expedition crews. A trade study comparing a single large habitat versus smaller, modular habitats leaned towards the monolithic approach as more mass-efficient. More recent work has focused on the operational aspects of building up Mars surface infrastructure over multiple missions, and has identified compelling advantages of the modular approach that should be considered before making a final decision. This paper explores Mars surface mission operational concepts and integrated system analysis, and presents an argument for the modular habitat approach.

Approach to determine measurement uncertainty in complex nanosystems with multiparametric dependencies and multivariate output quantities

Science.gov (United States)

Hampel, B.; Liu, B.; Nording, F.; Ostermann, J.; Struszewski, P.; Langfahl-Klabes, J.; Bieler, M.; Bosse, H.; Güttler, B.; Lemmens, P.; Schilling, M.; Tutsch, R.

2018-03-01

In many cases, the determination of the measurement uncertainty of complex nanosystems provides unexpected challenges. This is in particular true for complex systems with many degrees of freedom, i.e. nanosystems with multiparametric dependencies and multivariate output quantities. The aim of this paper is to address specific questions arising during the uncertainty calculation of such systems. This includes the division of the measurement system into subsystems and the distinction between systematic and statistical influences. We demonstrate that, even if the physical systems under investigation are very different, the corresponding uncertainty calculation can always be realized in a similar manner. This is exemplarily shown in detail for two experiments, namely magnetic nanosensors and ultrafast electro-optical sampling of complex time-domain signals. For these examples the approach for uncertainty calculation following the guide to the expression of uncertainty in measurement (GUM) is explained, in which correlations between multivariate output quantities are captured. To illustate the versatility of the proposed approach, its application to other experiments, namely nanometrological instruments for terahertz microscopy, dimensional scanning probe microscopy, and measurement of concentration of molecules using surface enhanced Raman scattering, is shortly discussed in the appendix. We believe that the proposed approach provides a simple but comprehensive orientation for uncertainty calculation in the discussed measurement scenarios and can also be applied to similar or related situations.

Systematic approach to designing surface covers for uranium-mill tailings

International Nuclear Information System (INIS)

Beedlow, P.A.; Cadwell, L.L.; McShane, M.C.

1982-01-01

The wide range of environmental conditions present at uranium mill tailings sites precludes the use of a single type of surface cover. Surface covers must be designed on a site-specific basis. To facilitate site specific designs the UMTRA program is developing guidelines for designing surface covers. This paper presents a systematic approach to designing surface covers for tailings that can be applied under any site condition. The approach consists of three phases: (1) An assessment during which the degree of surface protection is determined. (2) A preliminary design that facilitates interaction with those designing other containment system elements. (3) A final design where the cost and effectiveness of the surface cover are determined. The types of information required to apply this approach are discussed

Modern approaches to agent-based complex automated negotiation

CERN Document Server

Bai, Quan; Ito, Takayuki; Zhang, Minjie; Ren, Fenghui; Aydoğan, Reyhan; Hadfi, Rafik

2017-01-01

This book addresses several important aspects of complex automated negotiations and introduces a number of modern approaches for facilitating agents to conduct complex negotiations. It demonstrates that autonomous negotiation is one of the most important areas in the field of autonomous agents and multi-agent systems. Further, it presents complex automated negotiation scenarios that involve negotiation encounters that may have, for instance, a large number of agents, a large number of issues with strong interdependencies and/or real-time constraints.

A Multifaceted Mathematical Approach for Complex Systems

Energy Technology Data Exchange (ETDEWEB)

Alexander, F.; Anitescu, M.; Bell, J.; Brown, D.; Ferris, M.; Luskin, M.; Mehrotra, S.; Moser, B.; Pinar, A.; Tartakovsky, A.; Willcox, K.; Wright, S.; Zavala, V.

2012-03-07

Applied mathematics has an important role to play in developing the tools needed for the analysis, simulation, and optimization of complex problems. These efforts require the development of the mathematical foundations for scientific discovery, engineering design, and risk analysis based on a sound integrated approach for the understanding of complex systems. However, maximizing the impact of applied mathematics on these challenges requires a novel perspective on approaching the mathematical enterprise. Previous reports that have surveyed the DOE's research needs in applied mathematics have played a key role in defining research directions with the community. Although these reports have had significant impact, accurately assessing current research needs requires an evaluation of today's challenges against the backdrop of recent advances in applied mathematics and computing. To address these needs, the DOE Applied Mathematics Program sponsored a Workshop for Mathematics for the Analysis, Simulation and Optimization of Complex Systems on September 13-14, 2011. The workshop had approximately 50 participants from both the national labs and academia. The goal of the workshop was to identify new research areas in applied mathematics that will complement and enhance the existing DOE ASCR Applied Mathematics Program efforts that are needed to address problems associated with complex systems. This report describes recommendations from the workshop and subsequent analysis of the workshop findings by the organizing committee.

Synthetic approaches to lanthanide complexes with tetrapyrrole type ligands

International Nuclear Information System (INIS)

Pushkarev, V E; Tomilova, L G; Tomilov, Yu V

2008-01-01

Approaches to the synthesis of single-, double- and triple-decker complexes of lanthanides with phthalocyanines and their analogues known to date are considered. Examples of preparation of sandwich-type complexes based on other metals of the Periodic system are given.

A material based approach to creating wear resistant surfaces for hot forging

Science.gov (United States)

Babu, Sailesh

Tools and dies used in metal forming are characterized by extremely high temperatures at the interface, high local pressures and large metal to metal sliding. These harsh conditions result in accelerated wear of tooling. Lubrication of tools, done to improve metal flow drastically quenches the surface layers of the tools and compounds the tool failure problem. This phenomenon becomes a serious issue when parts forged at complex and are expected to meet tight tolerances. Unpredictable and hence uncontrolled wear and degradation of tooling result in poor part quality and premature tool failure that result in high scrap, shop downtime, poor efficiency and high cost. The objective of this dissertation is to develop a computer-based methodology for analyzing the requirements hot forging tooling to resist wear and plastic deformation and wear and predicting life cycle of forge tooling. Development of such is a system is complicated by the fact that wear and degradation of tooling is influenced by not only the die material used but also numerous process controls like lubricant, dilution ratio, forging temperature, equipment used, tool geometries among others. Phenomenological models available u1 the literature give us a good thumb rule to selecting materials but do not provide a way to evaluate pits performance in field. Once a material is chosen, there are no proven approaches to create surfaces out of these materials. Coating approaches like PVD and CVD cannot generate thick coatings necessary to withstand the conditions under hot forging. Welding cannot generate complex surfaces without several secondary operations like heat treating and machining. If careful procedures are not followed, welds crack and seldom survive forging loads. There is a strong need for an approach to selectively, reliably and precisely deposit material of choice reliably on an existing surface which exhibit not only good tribological properties but also good adhesion to the substrate

Technology of magnetic abrasive finishing in machining of difficult-to-machine alloy complex surface

Directory of Open Access Journals (Sweden)

Fujian MA

2016-10-01

Full Text Available The technology of magnetic abrasive finishing is one of the important finishing technologies. Combining with low-frequency vibration and ultrasonic vibration, it can attain higher precision, quality and efficiency. The characteristics and the related current research of magnetic abrasive finishing, vibration assisted magnetic abrasive finishing and ultrasonic assisted magnetic abrasive finishing are introduced. According to the characteristics of the difficult-to-machine alloy's complex surface, the important problems for further study are presented to realize the finishing of complex surface with the technology of magnetic abrasive finishing, such as increasing the machining efficiency by enhancing the magnetic flux density of machining gap and compounding of magnetic energy and others, establishing of the control function during machining and the process planning method for magnetic abrasive finishing of complex surface under the space geometry restraint of complex surface on magnetic pole, etc.

Measurement of complex surfaces

International Nuclear Information System (INIS)

Brown, G.M.

1993-05-01

Several of the components used in coil fabrication involve complex surfaces and dimensions that are not well suited to measurements using conventional dimensional measuring equipment. Some relatively simple techniques that are in use in the SSCL Magnet Systems Division (MSD) for incoming inspection will be described, with discussion of their suitability for specific applications. Components that are submitted for MSD Quality Assurance (QA) dimensional inspection may be divided into two distinct categories; the first category involves components for which there is an approved drawing and for which all nominal dimensions are known; the second category involves parts for which 'reverse engineering' is required, the part is available but there are no available drawings or dimensions. This second category typically occurs during development of coil end parts and coil turn filler parts where it is necessary to manually shape the part and then measure it to develop the information required to prepare a drawing for the part

Neptunium (V) Adsorption to a Halophilic Bacterium Under High Ionic Strength Conditions: A Surface Complexation Modeling Approach

Energy Technology Data Exchange (ETDEWEB)

Ams, David A [Los Alamos National Laboratory

2012-06-11

Rationale for experimental design: Np(V) -- important as analog for Pu(V) and for HLW scenarios; High ionic strength -- relevant to salt-based repositories such as the WIPP; Halophilic microorganisms -- representative of high ionic strength environments. For the first time showed: Significant adsorbant to halophilic microorganisms over entire pH range under high ionic strength conditions; Strong influence of ionic strength with increasing adsorption with increasing ionic strength (in contrast to trends of previous low ionic strength studies); Effect of aqueous Np(V) and bacterial surface site speciation on adsorption; and Developed thermodynamic models that can be incorporated into geochemical speciation models to aid in the prediction of the fate and transport of Np(V) in more complex systems.

Surface complexation of carbonate on goethite: IR spectroscopy, structure & charge distribution

NARCIS (Netherlands)

Hiemstra, T.; Rahnemaie, R.; Riemsdijk, van W.H.

2004-01-01

The adsorption of carbonate on goethite has been evaluated, focussing on the relation between the structure of the surface complex and corresponding adsorption characteristics, like pH dependency and proton co-adsorption. The surface structure of adsorbed CO3-2 has been assessed with (1) a

Complexity Thinking in PE: Game-Centred Approaches, Games as Complex Adaptive Systems, and Ecological Values

Science.gov (United States)

Storey, Brian; Butler, Joy

2013-01-01

Background: This article draws on the literature relating to game-centred approaches (GCAs), such as Teaching Games for Understanding, and dynamical systems views of motor learning to demonstrate a convergence of ideas around games as complex adaptive learning systems. This convergence is organized under the title "complexity thinking"…

Surface Complexation of Neptunium(V) with Goethite

International Nuclear Information System (INIS)

Jerden, James L.; Kropf, A. Jeremy

2007-01-01

Batch adsorption experiments in which neptunium-bearing solutions were reacted with goethite (alpha-FeOOH) have been performed to study uptake mechanisms in sodium chloride and calcium-bearing sodium silicate solutions. This paper presents results identifying and quantifying the mechanisms by which neptunium is adsorbed as a function of pH and reaction time (aging). Also presented are results from tests in which neptunium is reacted with goethite in the presence of other cations (uranyl and calcium) that may compete with neptunium for sorption sites. The desorption of neptunium from goethite has been studied by re-suspending the neptunium-loaded goethite samples in solutions containing no neptunium. Selected reacted sorbent samples were analyzed by x-ray absorption spectroscopy (XAS) to determine the oxidation state and molecular speciation of the adsorbed neptunium. Results have been used to establish the pH adsorption edge of neptunium on goethite in sodium chloride and calcium-bearing sodium silicate solutions. The results indicate that neptunium uptake on goethite reaches 95% at a pH of approximately 7 and begins to decrease at pH values greater than 8.5. Distribution coefficients for neptunium sorption range from less than 1000 (moles/kg) sorbed / (moles/kg) solution at pH less than 5.0 to greater than 10,000 (moles/kg) sorbed / (moles/kg) solution at pH greater than 7.0. Distribution coefficients as high as 100,000 (moles/kg) sorbed / (moles/kg) solution were recorded for the tests done in calcite equilibrated sodium silicate solutions. XAS results show that neptunium complexes with the goethite surface mainly as Np(V) (although Np(IV) is prevalent in some of the longer-duration sorption tests). The neptunium adsorbed to goethite shows Np-O bond length of approximately 1.8 angstroms which is representative of the Np-O axial bond in the neptunyl(V) complex. This neptunyl(V) ion is coordinated to 5 or 6 equatorial oxygens with Np-O bond lengths of 2

Toroidal surface complexes of bacteriophage φ12 are responsible for host-cell attachment

International Nuclear Information System (INIS)

Leo-Macias, Alejandra; Katz, Garrett; Wei Hui; Alimova, Alexandra; Katz, A.; Rice, William J.; Diaz-Avalos, Ruben; Hu Guobin; Stokes, David L.; Gottlieb, Paul

2011-01-01

Cryo-electron tomography and subtomogram averaging are utilized to determine that the bacteriophage φ12, a member of the Cystoviridae family, contains surface complexes that are toroidal in shape, are composed of six globular domains with six-fold symmetry, and have a discrete density connecting them to the virus membrane-envelope surface. The lack of this kind of spike in a reassortant of φ12 demonstrates that the gene for the hexameric spike is located in φ12's medium length genome segment, likely to the P3 open reading frames which are the proteins involved in viral-host cell attachment. Based on this and on protein mass estimates derived from the obtained averaged structure, it is suggested that each of the globular domains is most likely composed of a total of four copies of P3a and/or P3c proteins. Our findings may have implications in the study of the evolution of the cystovirus species in regard to their host specificity. - Research Highlights: → Subtomogram averaging reveals enhanced detail of a φ12 cystovirus surface protein complex. → The surface protein complex has a toroidal shape and six-fold symmetry. → It is encoded by the medium-size genome segment. → The proteins of the surface complex most likely are one copy of P3a and three copies of P3c.

Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

Science.gov (United States)

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

2015-12-01

Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

An Agent Based Software Approach towards Building Complex Systems

Directory of Open Access Journals (Sweden)

Latika Kharb

2015-08-01

Full Text Available Agent-oriented techniques represent an exciting new means of analyzing, designing and building complex software systems. They have the potential to significantly improve current practice in software engineering and to extend the range of applications that can feasibly be tackled. Yet, to date, there have been few serious attempts to cast agent systems as a software engineering paradigm. This paper seeks to rectify this omission. Specifically, points to be argued include:firstly, the conceptual apparatus of agent-oriented systems is well-suited to building software solutions for complex systems and secondly, agent-oriented approaches represent a genuine advance over the current state of the art for engineering complex systems. Following on from this view, the major issues raised by adopting an agentoriented approach to software engineering are highlighted and discussed in this paper.

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.

Complex correlation approach for high frequency financial data

Science.gov (United States)

Wilinski, Mateusz; Ikeda, Yuichi; Aoyama, Hideaki

2018-02-01

We propose a novel approach that allows the calculation of a Hilbert transform based complex correlation for unevenly spaced data. This method is especially suitable for high frequency trading data, which are of a particular interest in finance. Its most important feature is the ability to take into account lead-lag relations on different scales, without knowing them in advance. We also present results obtained with this approach while working on Tokyo Stock Exchange intraday quotations. We show that individual sectors and subsectors tend to form important market components which may follow each other with small but significant delays. These components may be recognized by analysing eigenvectors of complex correlation matrix for Nikkei 225 stocks. Interestingly, sectorial components are also found in eigenvectors corresponding to the bulk eigenvalues, traditionally treated as noise.

Cork-resin ablative insulation for complex surfaces and method for applying the same

Science.gov (United States)

Walker, H. M.; Sharpe, M. H.; Simpson, W. G. (Inventor)

1980-01-01

A method of applying cork-resin ablative insulation material to complex curved surfaces is disclosed. The material is prepared by mixing finely divided cork with a B-stage curable thermosetting resin, forming the resulting mixture into a block, B-stage curing the resin-containing block, and slicing the block into sheets. The B-stage cured sheet is shaped to conform to the surface being insulated, and further curing is then performed. Curing of the resins only to B-stage before shaping enables application of sheet material to complex curved surfaces and avoids limitations and disadvantages presented in handling of fully cured sheet material.

Surface complexation of neptunium (V) onto whole cells and cell componets of Shewanella alga

Energy Technology Data Exchange (ETDEWEB)

Reed, Donald Timothy [Los Alamos National Laboratory; Deo, Randhir P [ASU; Rittmann, Bruce E [ASU; Songkasiri, Warinthorn [UNAFFILIATED

2008-01-01

We systematically quantified surface complexation of neptunium(V) onto whole cells of Shewanella alga strain BrY and onto cell wall and extracellular polymeric substances (EPS) of S. alga. We first performed acid and base titrations and used the mathematical model FITEQL with constant-capacitance surface-complexation to determine the concentrations and deprotonation constants of specific surface functional groups. Deprotonation constants most likely corresponded to a carboxyl site associated with amino acids (pK{sub a} {approx} 2.4), a carboxyl group not associated with amino acids (pK{sub a} {approx} 5), a phosphoryl site (pK{sub a} {approx} 7.2), and an amine site (pK{sub a} > 10). We then carried out batch sorption experiments with Np(V) and each of the S. alga components at different pHs. Results show that solution pH influenced the speciation of Np(V) and each of the surface functional groups. We used the speciation sub-model of the biogeochemical model CCBATCH to compute the stability constants for Np(V) complexation to each surface functional group. The stability constants were similar for each functional group on S. alga bacterial whole cells, cell walls, and EPS, and they explain the complicated sorption patterns when they are combined with the aqueous-phase speciation of Np(V). For pH < 8, NpO{sub 2}{sup +} was the dominant form of Np(V), and its log K values for the low-pK{sub a} carboxyl, other carboxyl, and phosphoryl groups were 1.75, 1.75, and 2.5 to 3.1, respectively. For pH greater than 8, the key surface ligand was amine >XNH3+, which complexed with NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-}. The log K for NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-} complexed onto the amine groups was 3.1 to 3.6. All of the log K values are similar to those of Np(V) complexes with aqueous carboxyl and N-containing carboxyl ligands. These results point towards the important role of surface complexation in defining key actinide-microbiological interactions in the subsurface.

Optimizing water resources management in large river basins with integrated surface water-groundwater modeling: A surrogate-based approach

Science.gov (United States)

Wu, Bin; Zheng, Yi; Wu, Xin; Tian, Yong; Han, Feng; Liu, Jie; Zheng, Chunmiao

2015-04-01

Integrated surface water-groundwater modeling can provide a comprehensive and coherent understanding on basin-scale water cycle, but its high computational cost has impeded its application in real-world management. This study developed a new surrogate-based approach, SOIM (Surrogate-based Optimization for Integrated surface water-groundwater Modeling), to incorporate the integrated modeling into water management optimization. Its applicability and advantages were evaluated and validated through an optimization research on the conjunctive use of surface water (SW) and groundwater (GW) for irrigation in a semiarid region in northwest China. GSFLOW, an integrated SW-GW model developed by USGS, was employed. The study results show that, due to the strong and complicated SW-GW interactions, basin-scale water saving could be achieved by spatially optimizing the ratios of groundwater use in different irrigation districts. The water-saving potential essentially stems from the reduction of nonbeneficial evapotranspiration from the aqueduct system and shallow groundwater, and its magnitude largely depends on both water management schemes and hydrological conditions. Important implications for water resources management in general include: first, environmental flow regulation needs to take into account interannual variation of hydrological conditions, as well as spatial complexity of SW-GW interactions; and second, to resolve water use conflicts between upper stream and lower stream, a system approach is highly desired to reflect ecological, economic, and social concerns in water management decisions. Overall, this study highlights that surrogate-based approaches like SOIM represent a promising solution to filling the gap between complex environmental modeling and real-world management decision-making.

Adsorption of uranium(VI) to manganese oxides: X-ray absorption spectroscopy and surface complexation modeling.

Science.gov (United States)

Wang, Zimeng; Lee, Sung-Woo; Catalano, Jeffrey G; Lezama-Pacheco, Juan S; Bargar, John R; Tebo, Bradley M; Giammar, Daniel E

2013-01-15

The mobility of hexavalent uranium in soil and groundwater is strongly governed by adsorption to mineral surfaces. As strong naturally occurring adsorbents, manganese oxides may significantly influence the fate and transport of uranium. Models for U(VI) adsorption over a broad range of chemical conditions can improve predictive capabilities for uranium transport in the subsurface. This study integrated batch experiments of U(VI) adsorption to synthetic and biogenic MnO(2), surface complexation modeling, ζ-potential analysis, and molecular-scale characterization of adsorbed U(VI) with extended X-ray absorption fine structure (EXAFS) spectroscopy. The surface complexation model included inner-sphere monodentate and bidentate surface complexes and a ternary uranyl-carbonato surface complex, which was consistent with the EXAFS analysis. The model could successfully simulate adsorption results over a broad range of pH and dissolved inorganic carbon concentrations. U(VI) adsorption to synthetic δ-MnO(2) appears to be stronger than to biogenic MnO(2), and the differences in adsorption affinity and capacity are not associated with any substantial difference in U(VI) coordination.

Zinc surface complexes on birnessite: A density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

2009-01-05

Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

A preliminary investigation of the applicability of surface complexation modeling to the understanding of transportation cask weeping

International Nuclear Information System (INIS)

Granstaff, V.E.; Chambers, W.B.; Doughty, D.H.

1994-01-01

A new application for surface complexation modeling is described. These models, which describe chemical equilibria among aqueous and adsorbed species, have typically been used for predicting groundwater transport of contaminants by modeling the natural adsorbents as various metal oxides. Our experiments suggest that this type of modeling can also explain stainless steel surface contamination and decontamination mechanisms. Stainless steel transportation casks, when submerged in a spent fuel storage pool at nuclear power stations, can become contaminated with radionuclides such as 137 Cs, 134 Cs, and 60 Co. Subsequent release or desorption of these contaminants under varying environmental conditions occasionally results in the phenomenon known as open-quotes cask weeping.close quotes We have postulated that contaminants in the storage pool adsorb onto the hydrous metal oxide surface of the passivated stainless steel and are subsequently released (by conversion from a fixed to a removable form) during transportation, due to varying environmental factors, such as humidity, road salt, dirt, and acid rain. It is well known that 304 stainless steel has a chromium enriched passive surface layer; thus its adsorption behavior should be similar to that of a mixed chromium/iron oxide. To help us interpret our studies of reversible binding of dissolved metals on stainless steel surfaces, we have studied the adsorption of Co +2 on Cr 2 O 3 . The data are interpreted using electrostatic surface complexation models. The FITEQL computer program was used to obtain the model binding constants and site densities from the experimental data. The MINTEQA2 computer speciation model was used, with the fitted constants, in an attempt to validate this approach

inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

Energy Technology Data Exchange (ETDEWEB)

Ridley, Mora K. [Texas Tech University, Lubbock; Hiemstra, T [Oak Ridge National Laboratory (ORNL); Van Riemsdijk, Willem H. [Wageningen University and Research Centre, The Netherlands; Machesky, Michael L. [Illinois State Water Survey, Champaign, IL

2009-01-01

Acid base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in principle does not require a molecular picture. The models are typically calibrated to relatively simple solid-electrolyte solution pairs and may provide poor descriptions of complex multicomponent mineral aqueous solutions, including those found in natural environments. Surface complexation models may be improved by incorporating molecular-scale surface structural information to constrain the modeling efforts. Here, we apply a concise, molecularly-constrained surface complexation model to a diverse suite of surface titration data for rutile and thereby begin to address the complexity of multi-component systems. Primary surface charging curves in NaCl, KCl, and RbCl electrolyte media were fit simultaneously using a charge distribution (CD) and multisite complexation (MUSIC) model [Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interf. Sci. 179, 488 508], coupled with a Basic Stern layer description of the electric double layer. In addition, data for the specific interaction of Ca2+ and Sr2+ with rutile, in NaCl and RbCl media, were modeled. In recent developments, spectroscopy, quantum calculations, and molecular simulations have shown that electrolyte and divalent cations are principally adsorbed in various inner-sphere configurations on the rutile 110 surface [Zhang Z., Fenter P., Cheng L., Sturchio N. C., Bedzyk M. J., Pr edota M., Bandura A., Kubicki J., Lvov S. N., Cummings P. T., Chialvo A. A., Ridley M. K., Be ne zeth P., Anovitz L., Palmer D. A., Machesky M. L. and Wesolowski D. J. (2004) Ion adsorption at the rutile water interface: linking molecular and macroscopic

Inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

Science.gov (United States)

Ridley, Moira K.; Hiemstra, Tjisse; van Riemsdijk, Willem H.; Machesky, Michael L.

2009-04-01

Acid-base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in principle does not require a molecular picture. The models are typically calibrated to relatively simple solid-electrolyte solution pairs and may provide poor descriptions of complex multi-component mineral-aqueous solutions, including those found in natural environments. Surface complexation models may be improved by incorporating molecular-scale surface structural information to constrain the modeling efforts. Here, we apply a concise, molecularly-constrained surface complexation model to a diverse suite of surface titration data for rutile and thereby begin to address the complexity of multi-component systems. Primary surface charging curves in NaCl, KCl, and RbCl electrolyte media were fit simultaneously using a charge distribution (CD) and multisite complexation (MUSIC) model [Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interf. Sci. 179, 488-508], coupled with a Basic Stern layer description of the electric double layer. In addition, data for the specific interaction of Ca 2+ and Sr 2+ with rutile, in NaCl and RbCl media, were modeled. In recent developments, spectroscopy, quantum calculations, and molecular simulations have shown that electrolyte and divalent cations are principally adsorbed in various inner-sphere configurations on the rutile 1 1 0 surface [Zhang Z., Fenter P., Cheng L., Sturchio N. C., Bedzyk M. J., Předota M., Bandura A., Kubicki J., Lvov S. N., Cummings P. T., Chialvo A. A., Ridley M. K., Bénézeth P., Anovitz L., Palmer D. A., Machesky M. L. and Wesolowski D. J. (2004) Ion adsorption at the rutile-water interface: linking molecular and macroscopic

A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

International Nuclear Information System (INIS)

Sugioka, Yuji; Takayanagi, Toshiyuki

2012-01-01

Highlights: ► Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. ► Temperature effects can be reasonably reproduced with the present model. ► All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H 2 O and CF 3 Cl, for which several previous studies are available from both the experimental and theoretical sides.

A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

Energy Technology Data Exchange (ETDEWEB)

Sugioka, Yuji [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan)

2012-09-11

Highlights: Black-Right-Pointing-Pointer Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. Black-Right-Pointing-Pointer Temperature effects can be reasonably reproduced with the present model. Black-Right-Pointing-Pointer All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H{sub 2}O and CF{sub 3}Cl, for which several previous studies are available from both the experimental and theoretical sides.

Surface complexation of selenite on goethite: MO/DFT geometry and charge distribution

NARCIS (Netherlands)

Hiemstra, T.; Rietra, R.P.J.J.; Riemsdijk, van W.H.

2007-01-01

The adsorption of selenite on goethite (alpha-FeOOH) has been analyzed with the charge distribution (CD) and the multi-site surface complexation (MUSIC) model being combined with an extended Stem (ES) layer model option. The geometry of a set of different types of hydrated iron-selenite complexes

Surface Complexation Modeling in Variable Charge Soils: Charge Characterization by Potentiometric Titration

Directory of Open Access Journals (Sweden)

Giuliano Marchi

2015-10-01

Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.

Physical approach to complex systems

Science.gov (United States)

Kwapień, Jarosław; Drożdż, Stanisław

2012-06-01

Typically, complex systems are natural or social systems which consist of a large number of nonlinearly interacting elements. These systems are open, they interchange information or mass with environment and constantly modify their internal structure and patterns of activity in the process of self-organization. As a result, they are flexible and easily adapt to variable external conditions. However, the most striking property of such systems is the existence of emergent phenomena which cannot be simply derived or predicted solely from the knowledge of the systems’ structure and the interactions among their individual elements. This property points to the holistic approaches which require giving parallel descriptions of the same system on different levels of its organization. There is strong evidence-consolidated also in the present review-that different, even apparently disparate complex systems can have astonishingly similar characteristics both in their structure and in their behaviour. One can thus expect the existence of some common, universal laws that govern their properties. Physics methodology proves helpful in addressing many of the related issues. In this review, we advocate some of the computational methods which in our opinion are especially fruitful in extracting information on selected-but at the same time most representative-complex systems like human brain, financial markets and natural language, from the time series representing the observables associated with these systems. The properties we focus on comprise the collective effects and their coexistence with noise, long-range interactions, the interplay between determinism and flexibility in evolution, scale invariance, criticality, multifractality and hierarchical structure. The methods described either originate from “hard” physics-like the random matrix theory-and then were transmitted to other fields of science via the field of complex systems research, or they originated elsewhere but

Addressing complex challenges using a co-innovation approach

NARCIS (Netherlands)

Vereijssen, Jessica; Srinivasan, M.S.; Dirks, Sarah; Fielke, Simon; Jongmans, C.T.; Agnew, Natasha; Klerkx, Laurens; Pinxterhuis, Ina; Moore, John; Edwards, Paul; Brazendale, Rob; Botha, Neels; Turner, James A.

2017-01-01

Co-innovation can be effective for complex challenges – involving interactions amongst multiple stakeholders, viewpoints, perceptions, practices and interests across programmes, sectors and national systems. Approaches to challenges in the primary sector have tended to be linear, where tools and

Uranyl adsorption and surface speciation at the imogolite-water interface: Self-consistent spectroscopic and surface complexation models

Science.gov (United States)

Arai, Y.; McBeath, M.; Bargar, J.R.; Joye, J.; Davis, J.A.

2006-01-01

Macro- and molecular-scale knowledge of uranyl (U(VI)) partitioning reactions with soil/sediment mineral components is important in predicting U(VI) transport processes in the vadose zone and aquifers. In this study, U(VI) reactivity and surface speciation on a poorly crystalline aluminosilicate mineral, synthetic imogolite, were investigated using batch adsorption experiments, X-ray absorption spectroscopy (XAS), and surface complexation modeling. U(VI) uptake on imogolite surfaces was greatest at pH ???7-8 (I = 0.1 M NaNO3 solution, suspension density = 0.4 g/L [U(VI)]i = 0.01-30 ??M, equilibration with air). Uranyl uptake decreased with increasing sodium nitrate concentration in the range from 0.02 to 0.5 M. XAS analyses show that two U(VI) inner-sphere (bidentate mononuclear coordination on outer-wall aluminol groups) and one outer-sphere surface species are present on the imogolite surface, and the distribution of the surface species is pH dependent. At pH 8.8, bis-carbonato inner-sphere and tris-carbonato outer-sphere surface species are present. At pH 7, bis- and non-carbonato inner-sphere surface species co-exist, and the fraction of bis-carbonato species increases slightly with increasing I (0.1-0.5 M). At pH 5.3, U(VI) non-carbonato bidentate mononuclear surface species predominate (69%). A triple layer surface complexation model was developed with surface species that are consistent with the XAS analyses and macroscopic adsorption data. The proton stoichiometry of surface reactions was determined from both the pH dependence of U(VI) adsorption data in pH regions of surface species predominance and from bond-valence calculations. The bis-carbonato species required a distribution of surface charge between the surface and ?? charge planes in order to be consistent with both the spectroscopic and macroscopic adsorption data. This research indicates that U(VI)-carbonato ternary species on poorly crystalline aluminosilicate mineral surfaces may be important in

Lawrence Livermore National Laboratory Surface Water Protection: A Watershed Approach

Energy Technology Data Exchange (ETDEWEB)

Coty, J

2009-03-16

This surface water protection plan (plan) provides an overview of the management efforts implemented at Lawrence Livermore National Laboratory (LLNL) that support a watershed approach to protect surface water. This plan fulfills a requirement in the Department of Energy (DOE) Order 450.1A to demonstrate a watershed approach for surface water protection that protects the environment and public health. This plan describes the use of a watershed approach within which the Laboratory's current surface water management and protections efforts have been structured and coordinated. With more than 800 million acres of land in the U.S. under federal management and stewardship, a unified approach across agencies provides enhanced resource protection and cost-effectiveness. The DOE adopted, along with other federal agencies, the Unified Federal Policy for a Watershed Approach to Federal Land and Resource Management (UFP) with a goal to protect water quality and aquatic ecosystems on federal lands. This policy intends to prevent and/or reduce water pollution from federal activities while fostering a cost-effective watershed approach to federal land and resource management. The UFP also intends to enhance the implementation of existing laws (e.g., the Clean Water Act [CWA] and National Environmental Policy Act [NEPA]) and regulations. In addition, this provides an opportunity for the federal government to serve as a model for water quality stewardship using a watershed approach for federal land and resource activities that potentially impact surface water and its uses. As a federal land manager, the Laboratory is responsible for a small but important part of those 800 million acres of land. Diverse land uses are required to support the Laboratory's mission and provide an appropriate work environment for its staff. The Laboratory comprises two sites: its main site in Livermore, California, and the Experimental Test Site (Site 300), near Tracy, California. The main site

Experimentation on accuracy of non functional requirement prioritization approaches for different complexity projects

Directory of Open Access Journals (Sweden)

Raj Kumar Chopra

2016-09-01

Full Text Available Non functional requirements must be selected for implementation together with functional requirements to enhance the success of software projects. Three approaches exist for performing the prioritization of non functional requirements using the suitable prioritization technique. This paper performs experimentation on three different complexity versions of the industrial software project using cost-value prioritization technique employing three approaches. Experimentation is conducted to analyze the accuracy of individual approaches and the variation of accuracy with the complexity of the software project. The results indicate that selecting non functional requirements separately, but in accordance with functionality has higher accuracy amongst the other two approaches. Further, likewise other approaches, it witnesses the decrease in accuracy with increase in software complexity but the decrease is minimal.

Comparison of chemical washing and physical cell-disruption approaches to assess the surface adsorption and internalization of cadmium by Cupriavidus metallidurans CH34

Energy Technology Data Exchange (ETDEWEB)

Desaunay, Aurélien; Martins, Jean M.F., E-mail: jean.martins@ujf-grenoble.fr

2014-05-01

Highlights: • Subcellular distribution of cadmium in Cupriavidus metallidurans CH34 cells. • Comparison of a chemical (EDTA washing) and a physical method (physical disruption). • EDTA washings strongly overestimated membrane-bound Cd concentrations. • The physical method revealed surprisingly over 80% of Cd internalization in the cells. • Metal biosorption by bacteria cannot be considered as a surface complexation process. - Abstract: Bacterial biosorption of heavy metals is often considered as a surface complexation process, without considering other retention compartments than cell walls. Although this approach gives a good description of the global biosorption process, it hardly permits the prediction of the fate of biosorbed metals in the environment. This study examines the subcellular distribution of cadmium (Cd) in the metal-tolerant bacterium Cupriavidus metallidurans CH34 through the comparison of an indirect chemical method (washing cells with EDTA) and a direct physical method (physical disruption of cells). The chemical washing approach presented strong experimental biases leading to the overestimation of washed amount of Cd, supposedly bound to cell membranes. On the contrary, the physical disruption approach gave reproducible and robust results of Cd subcellular distribution. Unexpectedly, these results showed that over 80% of passively biosorbed Cd is internalized in the cytoplasm. In disagreement with the common concept of surface complexation of metals onto bacteria the cell wall was poorly reactive to Cd. Our results indicate that metal sorption onto bacterial surfaces is only a first step in metal management by bacteria and open new perspectives on metal biosorption by bacteria in the environment, with implications for soil bioremediation or facilitated transport of metals by bacteria.

Tailored optical vector fields for ultrashort-pulse laser induced complex surface plasmon structuring.

Science.gov (United States)

Ouyang, J; Perrie, W; Allegre, O J; Heil, T; Jin, Y; Fearon, E; Eckford, D; Edwardson, S P; Dearden, G

2015-05-18

Precise tailoring of optical vector beams is demonstrated, shaping their focal electric fields and used to create complex laser micro-patterning on a metal surface. A Spatial Light Modulator (SLM) and a micro-structured S-waveplate were integrated with a picosecond laser system and employed to structure the vector fields into radial and azimuthal polarizations with and without a vortex phase wavefront as well as superposition states. Imprinting Laser Induced Periodic Surface Structures (LIPSS) elucidates the detailed vector fields around the focal region. In addition to clear azimuthal and radial plasmon surface structures, unique, variable logarithmic spiral micro-structures with a pitch Λ ∼1μm, not observed previously, were imprinted on the surface, confirming unambiguously the complex 2D focal electric fields. We show clearly also how the Orbital Angular Momentum(OAM) associated with a helical wavefront induces rotation of vector fields along the optic axis of a focusing lens and confirmed by the observed surface micro-structures.

Modeling Air Traffic Situation Complexity with a Dynamic Weighted Network Approach

Directory of Open Access Journals (Sweden)

Hongyong Wang

2018-01-01

Full Text Available In order to address the flight delays and risks associated with the forecasted increase in air traffic, there is a need to increase the capacity of air traffic management systems. This should be based on objective measurements of traffic situation complexity. In current air traffic complexity research, no simple means is available to integrate airspace and traffic flow characteristics. In this paper, we propose a new approach for the measurement of air traffic situation complexity. This approach considers the effects of both airspace and traffic flow and objectively quantifies air traffic situation complexity. Considering the aircraft, waypoints, and airways as nodes, and the complexity relationships among these nodes as edges, a dynamic weighted network is constructed. Air traffic situation complexity is defined as the sum of the weights of all edges in the network, and the relationships of complexity with some commonly used indices are statistically analyzed. The results indicate that the new complexity index is more accurate than traffic count and reflects the number of trajectory changes as well as the high-risk situations. Additionally, analysis of potential applications reveals that this new index contributes to achieving complexity-based management, which represents an efficient method for increasing airspace system capacity.

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

Science.gov (United States)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Nanofluidic structures with complex three-dimensional surfaces

International Nuclear Information System (INIS)

Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

2009-01-01

Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

A substrate independent approach for generation of surface gradients

Energy Technology Data Exchange (ETDEWEB)

Goreham, Renee V. [Mawson Institute, University of South Australia, Mawson Lakes 5095 (Australia); Mierczynska, Agnieszka; Pierce, Madelene [Ian Wark Research Institute, University of South Australia, Mawson Lakes 5095 (Australia); Short, Robert D.; Taheri, Shima; Bachhuka, Akash; Cavallaro, Alex; Smith, Louise E. [Mawson Institute, University of South Australia, Mawson Lakes 5095 (Australia); Vasilev, Krasimir, E-mail: krasimir.vasilev@unisa.edu.au [Mawson Institute, University of South Australia, Mawson Lakes 5095 (Australia)

2013-01-01

Recently, surface gradients have attracted significant interest for various research and technological applications. In this paper, we report a facile and versatile method for generating surface gradients of immobilized nanoparticles, nanotopography and ligands that is independent from the substrate material. The method consists of first depositing a functional polymer layer on a substrate and subsequent time controlled immersion of this functionalized substrate in solution gold nanoparticles (AuNPs), silver nanoparticles (AgNPs) or poly (styrenesulfonate) (PSS). Chemical characterization by X-ray Photoelectron Spectroscopy (XPS) and morphological analysis by Atomic Force Microscopy (AFM) show that the density of nanoparticles and the concentration of PSS across the surface increases in a gradient manner. As expected, time of immersion determines the concentration of surface bound species. We also demonstrate the generation of surface gradients of pure nanotopography. This is achieved by depositing a 5 nm thick plasma polymer layer on top of the number density gradient of nanoparticles to achieve a homogeneous surface chemistry. The surface independent approach for generation of surface gradients presented in this paper may open opportunities for a wider use of surface gradient in research and in various technologies. - Highlights: ► We present a substrate independent approach for generation of surface gradients. ► We demonstrate well-defined density gradients of gold and silver nanoparticles. ► We provide an example of pure surface nanotopography gradients. ► We demonstrate concentration gradients of bound ligands.

A substrate independent approach for generation of surface gradients

International Nuclear Information System (INIS)

Goreham, Renee V.; Mierczynska, Agnieszka; Pierce, Madelene; Short, Robert D.; Taheri, Shima; Bachhuka, Akash; Cavallaro, Alex; Smith, Louise E.; Vasilev, Krasimir

2013-01-01

Recently, surface gradients have attracted significant interest for various research and technological applications. In this paper, we report a facile and versatile method for generating surface gradients of immobilized nanoparticles, nanotopography and ligands that is independent from the substrate material. The method consists of first depositing a functional polymer layer on a substrate and subsequent time controlled immersion of this functionalized substrate in solution gold nanoparticles (AuNPs), silver nanoparticles (AgNPs) or poly (styrenesulfonate) (PSS). Chemical characterization by X-ray Photoelectron Spectroscopy (XPS) and morphological analysis by Atomic Force Microscopy (AFM) show that the density of nanoparticles and the concentration of PSS across the surface increases in a gradient manner. As expected, time of immersion determines the concentration of surface bound species. We also demonstrate the generation of surface gradients of pure nanotopography. This is achieved by depositing a 5 nm thick plasma polymer layer on top of the number density gradient of nanoparticles to achieve a homogeneous surface chemistry. The surface independent approach for generation of surface gradients presented in this paper may open opportunities for a wider use of surface gradient in research and in various technologies. - Highlights: ► We present a substrate independent approach for generation of surface gradients. ► We demonstrate well-defined density gradients of gold and silver nanoparticles. ► We provide an example of pure surface nanotopography gradients. ► We demonstrate concentration gradients of bound ligands

Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

International Nuclear Information System (INIS)

Singha, Somdutta; Sarkar, Ujjaini; Luharuka, Pallavi

2013-01-01

Cr(VI) is present in the aqueous medium as chromate (CrO 4 2− ) and bi-chromate (HCrO 4 − ). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO 3 , HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m 2 /g), FAC-HNO 3 (648.8 m 2 /g) and FAC-HF (726.2 m 2 /g) are comparable to the GAC (777.7 m 2 /g). But, the adsorption capacity of each of the FAC-HNO 3 , FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO 4 2− and HCrO 4 − present. Surface complex formation is maximized in the order FAC-HNO 3 > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R 2 as high as 98.1% for FAC-HNO 3 . This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico-chemical adsorption using functionalized activated carbon (FACs) is applied. ► FACs

Dynamic complexity: plant receptor complexes at the plasma membrane.

Science.gov (United States)

Burkart, Rebecca C; Stahl, Yvonne

2017-12-01

Plant receptor complexes at the cell surface perceive many different external and internal signalling molecules and relay these signals into the cell to regulate development, growth and immunity. Recent progress in the analyses of receptor complexes using different live cell imaging approaches have shown that receptor complex formation and composition are dynamic and take place at specific microdomains at the plasma membrane. In this review we focus on three prominent examples of Arabidopsis thaliana receptor complexes and how their dynamic spatio-temporal distribution at the PM has been studied recently. We will elaborate on the newly emerging concept of plasma membrane microdomains as potential hubs for specific receptor complex assembly and signalling outputs. Copyright © 2017 Elsevier Ltd. All rights reserved.

Surface-illuminant ambiguity and color constancy: effects of scene complexity and depth cues.

Science.gov (United States)

Kraft, James M; Maloney, Shannon I; Brainard, David H

2002-01-01

Two experiments were conducted to study how scene complexity and cues to depth affect human color constancy. Specifically, two levels of scene complexity were compared. The low-complexity scene contained two walls with the same surface reflectance and a test patch which provided no information about the illuminant. In addition to the surfaces visible in the low-complexity scene, the high-complexity scene contained two rectangular solid objects and 24 paper samples with diverse surface reflectances. Observers viewed illuminated objects in an experimental chamber and adjusted the test patch until it appeared achromatic. Achromatic settings made tinder two different illuminants were used to compute an index that quantified the degree of constancy. Two experiments were conducted: one in which observers viewed the stimuli directly, and one in which they viewed the scenes through an optical system that reduced cues to depth. In each experiment, constancy was assessed for two conditions. In the valid-cue condition, many cues provided valid information about the illuminant change. In the invalid-cue condition, some image cues provided invalid information. Four broad conclusions are drawn from the data: (a) constancy is generally better in the valid-cue condition than in the invalid-cue condition: (b) for the stimulus configuration used, increasing image complexity has little effect in the valid-cue condition but leads to increased constancy in the invalid-cue condition; (c) for the stimulus configuration used, reducing cues to depth has little effect for either constancy condition: and (d) there is moderate individual variation in the degree of constancy exhibited, particularly in the degree to which the complexity manipulation affects performance.

Modeling and simulation for fewer-axis grinding of complex surface

Science.gov (United States)

Li, Zhengjian; Peng, Xiaoqiang; Song, Ci

2017-10-01

As the basis of fewer-axis grinding of complex surface, the grinding mathematical model is of great importance. A mathematical model of the grinding wheel was established, and then coordinate and normal vector of the wheel profile could be calculated. Through normal vector matching at the cutter contact point and the coordinate system transformation, the grinding mathematical model was established to work out the coordinate of the cutter location point. Based on the model, interference analysis was simulated to find out the right position and posture of workpiece for grinding. Then positioning errors of the workpiece including the translation positioning error and the rotation positioning error were analyzed respectively, and the main locating datum was obtained. According to the analysis results, the grinding tool path was planned and generated to grind the complex surface, and good form accuracy was obtained. The grinding mathematical model is simple, feasible and can be widely applied.

Use of polyamfolit complexes of ethyl-amino-crotonate/acrylic acid with surface-active materials for radionuclide extraction

International Nuclear Information System (INIS)

Kabdyrakova, A.M.; Artem'ev, O.I.; Protskij, A.V.; Bimendina, L.A.; Yashkarova, M.G.; Orazzhanova, L.K.

2005-01-01

Pentifylline of betaine structure was synthesised on the basis of 3-aminocrotonate and acrylic acid. Polyamfolit composition and its complexes with anionic surface-active material (lauryl sulfate of sodium) were determined. It is revealed that complex formation occurs with [polyamfolit]:[surface active material]=1:1 ratio and is accompanied by significant reduce of system characteristics viscosity. The paper presents results of [polyamfolit]:[surface active material] complex apply experimental investigation for radionuclide directed migration in soil. (author)

Mixed DNA/Oligo(ethylene glycol) Functionalized Gold Surface Improve DNA Hybridization in Complex Media

International Nuclear Information System (INIS)

Lee, C.; Gamble, L.; Grainger, D.; Castner, D.

2006-01-01

Reliable, direct 'sample-to-answer' capture of nucleic acid targets from complex media would greatly improve existing capabilities of DNA microarrays and biosensors. This goal has proven elusive for many current nucleic acid detection technologies attempting to produce assay results directly from complex real-world samples, including food, tissue, and environmental materials. In this study, we have investigated mixed self-assembled thiolated single-strand DNA (ssDNA) monolayers containing a short thiolated oligo(ethylene glycol) (OEG) surface diluent on gold surfaces to improve the specific capture of DNA targets from complex media. Both surface composition and orientation of these mixed DNA monolayers were characterized with x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS). XPS results from sequentially adsorbed ssDNA/OEG monolayers on gold indicate that thiolated OEG diluent molecules first incorporate into the thiolated ssDNA monolayer and, upon longer OEG exposures, competitively displace adsorbed ssDNA molecules from the gold surface. NEXAFS polarization dependence results (followed by monitoring the N 1s→π* transition) indicate that adsorbed thiolated ssDNA nucleotide base-ring structures in the mixed ssDNA monolayers are oriented more parallel to the gold surface compared to DNA bases in pure ssDNA monolayers. This supports ssDNA oligomer reorientation towards a more upright position upon OEG mixed adlayer incorporation. DNA target hybridization on mixed ssDNA probe/OEG monolayers was monitored by surface plasmon resonance (SPR). Improvements in specific target capture for these ssDNA probe surfaces due to incorporation of the OEG diluent were demonstrated using two model biosensing assays, DNA target capture from complete bovine serum and from salmon genomic DNA mixtures. SPR results demonstrate that OEG incorporation into the ssDNA adlayer improves surface resistance to both nonspecific DNA and protein

Structural design principles of complex bird songs: a network-based approach.

Directory of Open Access Journals (Sweden)

Kazutoshi Sasahara

Full Text Available Bird songs are acoustic communication signals primarily used in male-male aggression and in male-female attraction. These are often monotonous patterns composed of a few phrases, yet some birds have extremely complex songs with a large phrase repertoire, organized in non-random fashion with discernible patterns. Since structure is typically associated with function, the structures of complex bird songs provide important clues to the evolution of animal communication systems. Here we propose an efficient network-based approach to explore structural design principles of complex bird songs, in which the song networks--transition relationships among different phrases and the related structural measures--are employed. We demonstrate how this approach works with an example using California Thrasher songs, which are sequences of highly varied phrases delivered in succession over several minutes. These songs display two distinct features: a large phrase repertoire with a 'small-world' architecture, in which subsets of phrases are highly grouped and linked with a short average path length; and a balanced transition diversity amongst phrases, in which deterministic and non-deterministic transition patterns are moderately mixed. We explore the robustness of this approach with variations in sample size and the amount of noise. Our approach enables a more quantitative study of global and local structural properties of complex bird songs than has been possible to date.

Design surface covers: an approach to long-term waste site stabilization

International Nuclear Information System (INIS)

Beedlow, P.A.; Cadwell, L.L.; McShane, M.C.

1983-02-01

The wide range of existing environmental conditions, potential contaminants and available cover materials at waste disposal sites necessitates site-specific designing of surface covers for effective long-term erosion resistance. This paper presents a systematic approach to designing surface covers for hazardous waste repositories that can be tailored to conditions at any site. The approach consists of three phases: (1) an assessment, during which the degree of required surface protection (erosion potential) is determined; (2) a preliminary design that integrates surface cover design with the need to minimize transport of contaminants; and (3) a final design, where the cost and effectiveness of the surface cover are determined. 1 figure

HIFU scattering by the ribs: constrained optimisation with a complex surface impedance boundary condition

Science.gov (United States)

Gélat, P.; ter Haar, G.; Saffari, N.

2014-04-01

High intensity focused ultrasound (HIFU) enables highly localised, non-invasive tissue ablation and its efficacy has been demonstrated in the treatment of a range of cancers, including those of the kidney, prostate and breast. HIFU offers the ability to treat deep-seated tumours locally, and potentially bears fewer side effects than more established treatment modalities such as resection, chemotherapy and ionising radiation. There remains however a number of significant challenges which currently hinder its widespread clinical application. One of these challenges is the need to transmit sufficient energy through the ribcage to ablate tissue at the required foci whilst minimising the formation of side lobes and sparing healthy tissue. Ribs both absorb and reflect ultrasound strongly. This sometimes results in overheating of bone and overlying tissue during treatment, leading to skin burns. Successful treatment of a patient with tumours in the upper abdomen therefore requires a thorough understanding of the way acoustic and thermal energy is deposited. Previously, a boundary element (BE) approach based on a Generalised Minimal Residual (GMRES) implementation of the Burton-Miller formulation was developed to predict the field of a multi-element HIFU array scattered by human ribs, the topology of which was obtained from CT scan data [1]. Dissipative mechanisms inside the propagating medium have since been implemented, together with a complex surface impedance condition at the surface of the ribs. A reformulation of the boundary element equations as a constrained optimisation problem was carried out to determine the complex surface velocities of a multi-element HIFU array which generated the acoustic pressure field that best fitted a required acoustic pressure distribution in a least-squares sense. This was done whilst ensuring that an acoustic dose rate parameter at the surface of the ribs was kept below a specified threshold. The methodology was tested at an

An efficient approach to BAC based assembly of complex genomes.

Science.gov (United States)

Visendi, Paul; Berkman, Paul J; Hayashi, Satomi; Golicz, Agnieszka A; Bayer, Philipp E; Ruperao, Pradeep; Hurgobin, Bhavna; Montenegro, Juan; Chan, Chon-Kit Kenneth; Staňková, Helena; Batley, Jacqueline; Šimková, Hana; Doležel, Jaroslav; Edwards, David

2016-01-01

There has been an exponential growth in the number of genome sequencing projects since the introduction of next generation DNA sequencing technologies. Genome projects have increasingly involved assembly of whole genome data which produces inferior assemblies compared to traditional Sanger sequencing of genomic fragments cloned into bacterial artificial chromosomes (BACs). While whole genome shotgun sequencing using next generation sequencing (NGS) is relatively fast and inexpensive, this method is extremely challenging for highly complex genomes, where polyploidy or high repeat content confounds accurate assembly, or where a highly accurate 'gold' reference is required. Several attempts have been made to improve genome sequencing approaches by incorporating NGS methods, to variable success. We present the application of a novel BAC sequencing approach which combines indexed pools of BACs, Illumina paired read sequencing, a sequence assembler specifically designed for complex BAC assembly, and a custom bioinformatics pipeline. We demonstrate this method by sequencing and assembling BAC cloned fragments from bread wheat and sugarcane genomes. We demonstrate that our assembly approach is accurate, robust, cost effective and scalable, with applications for complete genome sequencing in large and complex genomes.

DISCRETIZATION APPROACH USING RAY-TESTING MODEL IN PARTING LINE AND PARTING SURFACE GENERATION

Institute of Scientific and Technical Information of China (English)

HAN Jianwen; JIAN Bin; YAN Guangrong; LEI Yi

2007-01-01

Surface classification, 3D parting line, parting surface generation and demoldability analysis which is helpful to select optimal parting direction and optimal parting line are involved in automatic cavity design based on the ray-testing model. A new ray-testing approach is presented to classify the part surfaces to core/cavity surfaces and undercut surfaces by automatic identifying the visibility of surfaces. A simple, direct and efficient algorithm to identify surface visibility is developed. The algorithm is robust and adapted to rather complicated geometry, so it is valuable in computer-aided mold design systems. To validate the efficiency of the approach, an experimental program is implemented. Case studies show that the approach is practical and valuable in automatic parting line and parting surface generation.

Sistemic Approach - a Complexity Management Instrument

Directory of Open Access Journals (Sweden)

Vadim Dumitrascu

2006-04-01

Full Text Available he systemic principle uses the deduction and the induction, analyse and synthesis, inferency and proferency, in order to find out the interdependencies and the inner connections that make mooving the complex organized entities. The true valences of this approach can be found neither in the simplist models of the “in-out” type, nor in the “circular” models that fill in the Economics and Management handbooks, and that consecrate another kind of formalism, but in the constructiviste-reflexive strategies, used in order to explain the economic and social structures.

DESIGNING OF DEVELOPED SURFACES OF COMPLEX PARTS

Directory of Open Access Journals (Sweden)

S. S. Tyshchenko

2017-04-01

Full Text Available Purpose. The paper focuses on ensuring the rational choice of parameters of the mating surfaces of parts when designing process equipment based on the methods of artificial intelligence. Methodology. The paper considers the geometric model of a ruled developed surface, the conditions of existence of such a surface and provides a generalized algorithm for surface plotting regardless of the type of the working element or the machine-building product. One of the most common technical surfaces are the ruled ones, among which a special position is occupied by developed surfaces (thanks to their differential-parametric properties: surface tangent plane is n contact along the rectilinear generator and does not change its position in space when changing the point of contact; surfaces can be produced by bending sheet metal. These provisions enable a product manufacturer to save significant material and energy means, therefore, the development of geometric models of such surfaces is an important task. Findings. We analyzed the geometrical model of the developed surface which is incident to two guides. Experimental studies have shown the applicationprospectivity of semi-digger moldboards on moldboard plows, particularly on the double-deck ones. Taking into account the operating speed of the plow 2.8 m/s, the plant residues plowing percentage for plow with semi-digger moldboards is 98.9%, and with the digger ones – 96.1%. Originality. According to results: 1 the approaches to solving the problem of recognition of wear conditions of the tested interface, depicted by its conceptual model, were elaborated; 2 the corresponding algorithms of the computational procedures were built; 3 the mathematical model that determines the effect of the parameters of the contacting surfaces on their performance properties – linear wear rate during the normal wear and tear was developed; 4 for this model the theoretical prerequisite of use for the random mating study were

A hybrid 3D SEM reconstruction method optimized for complex geologic material surfaces.

Science.gov (United States)

Yan, Shang; Adegbule, Aderonke; Kibbey, Tohren C G

2017-08-01

Reconstruction methods are widely used to extract three-dimensional information from scanning electron microscope (SEM) images. This paper presents a new hybrid reconstruction method that combines stereoscopic reconstruction with shape-from-shading calculations to generate highly-detailed elevation maps from SEM image pairs. The method makes use of an imaged glass sphere to determine the quantitative relationship between observed intensity and angles between the beam and surface normal, and the detector and surface normal. Two specific equations are derived to make use of image intensity information in creating the final elevation map. The equations are used together, one making use of intensities in the two images, the other making use of intensities within a single image. The method is specifically designed for SEM images captured with a single secondary electron detector, and is optimized to capture maximum detail from complex natural surfaces. The method is illustrated with a complex structured abrasive material, and a rough natural sand grain. Results show that the method is capable of capturing details such as angular surface features, varying surface roughness, and surface striations. Copyright © 2017 Elsevier Ltd. All rights reserved.

[DNA complexes, formed on aqueous phase surfaces: new planar polymeric and composite nanostructures].

Science.gov (United States)

Antipina, M N; Gaĭnutdinov, R V; Rakhnianskaia, A A; Sergeev-Cherenkov, A N; Tolstikhina, A L; Iurova, T V; Kislov, V V; Khomutov, G B

2003-01-01

The formation of DNA complexes with Langmuir monolayers of the cationic lipid octadecylamine (ODA) and the new amphiphilic polycation poly-4-vinylpyridine with 16% of cetylpyridinium groups (PVP-16) on the surface of an aqueous solution of native DNA of low ionic strength was studied. Topographic images of Langmuir-Blodgett films of DNA/ODA and DNA/PVP-16 complexes applied to micaceous substrates were investigated by the method of atomic force microscopy. It was found that films of the amphiphilic polycation have an ordered planar polycrystalline structure. The morphology of planar DNA complexes with the amphiphilic cation substantially depended on the incubation time and the phase state of the monolayer on the surface of the aqueous DNA solution. Complex structures and individual DNA molecules were observed on the surface of the amphiphilic monolayer. Along with quasi-linear individual bound DNA molecules, characteristic extended net-like structures and quasi-circular toroidal condensed conformations of planar DNA complexes were detected. Mono- and multilayer films of DNA/PVP-16 complexes were used as templates and nanoreactors for the synthesis of inorganic nanostructures via the binding of metal cations from the solution and subsequent generation of the inorganic phase. As a result, ultrathin polymeric composite films with integrated DNA building blocks and quasi-linear arrays of inorganic semiconductor (CdS) and iron oxide nanoparticles and nanowires were obtained. The nanostructures obtained were characterized by scanning probe microscopy and transmission electron microscopy techniques. The methods developed are promising for investigating the mechanisms of structural organization and transformation in DNA and polyelectrolyte complexes at the gas-liquid interface and for the design of new extremely thin highly ordered planar polymeric and composite materials, films, and coatings with controlled ultrastructure for applications in nanoelectronics and

Direct protein quantification in complex sample solutions by surface-engineered nanorod probes

KAUST Repository

Schrittwieser, Stefan

2017-06-30

Detecting biomarkers from complex sample solutions is the key objective of molecular diagnostics. Being able to do so in a simple approach that does not require laborious sample preparation, sophisticated equipment and trained staff is vital for point-of-care applications. Here, we report on the specific detection of the breast cancer biomarker sHER2 directly from serum and saliva samples by a nanorod-based homogeneous biosensing approach, which is easy to operate as it only requires mixing of the samples with the nanorod probes. By careful nanorod surface engineering and homogeneous assay design, we demonstrate that the formation of a protein corona around the nanoparticles does not limit the applicability of our detection method, but on the contrary enables us to conduct in-situ reference measurements, thus further strengthening the point-of-care applicability of our method. Making use of sandwich assays on top of the nanorods, we obtain a limit of detection of 110 pM and 470 pM in 10-fold diluted spiked saliva and serum samples, respectively. In conclusion, our results open up numerous applications in direct protein biomarker quantification, specifically in point-of-care settings where resources are limited and ease-of-use is of essence.

Direct protein quantification in complex sample solutions by surface-engineered nanorod probes

KAUST Repository

Schrittwieser, Stefan; Pelaz, Beatriz; Parak, Wolfgang J.; Lentijo Mozo, Sergio; Soulantica, Katerina; Dieckhoff, Jan; Ludwig, Frank; Schotter, Joerg

2017-01-01

Detecting biomarkers from complex sample solutions is the key objective of molecular diagnostics. Being able to do so in a simple approach that does not require laborious sample preparation, sophisticated equipment and trained staff is vital for point-of-care applications. Here, we report on the specific detection of the breast cancer biomarker sHER2 directly from serum and saliva samples by a nanorod-based homogeneous biosensing approach, which is easy to operate as it only requires mixing of the samples with the nanorod probes. By careful nanorod surface engineering and homogeneous assay design, we demonstrate that the formation of a protein corona around the nanoparticles does not limit the applicability of our detection method, but on the contrary enables us to conduct in-situ reference measurements, thus further strengthening the point-of-care applicability of our method. Making use of sandwich assays on top of the nanorods, we obtain a limit of detection of 110 pM and 470 pM in 10-fold diluted spiked saliva and serum samples, respectively. In conclusion, our results open up numerous applications in direct protein biomarker quantification, specifically in point-of-care settings where resources are limited and ease-of-use is of essence.

A surface complexation model of YREE sorption on Ulva lactuca in 0.05-5.0 M NaCl solutions

Science.gov (United States)

Zoll, Alison M.; Schijf, Johan

2012-11-01

We present distribution coefficients, log iKS, for the sorption of yttrium and the rare earth elements (YREEs) on BCR-279, a dehydrated tissue homogenate of a marine macroalga, Ulva lactuca, resembling materials featured in chemical engineering studies aimed at designing renewable biosorbents. Sorption experiments were conducted in NaCl solutions of different ionic strength (0.05, 0.5, and 5.0 M) at T = 25 °C over the pH range 2.7-8.5. Distribution coefficients based on separation of the dissolved and particulate phase by conventional filtration (3 kDa) using an existing pH-dependent model. Colloid-corrected values were renormalized to free-cation concentrations by accounting for YREE hydrolysis and chloride complexation. At each ionic strength, the pH dependence of the renormalized values is accurately described with a non-electrostatic surface complexation model (SCM) that incorporates YREE binding to three monoprotic functional groups, previously characterized by alkalimetric titration, as well as binding of YREE-hydroxide complexes (MOH2+) to the least acidic one (pKa ∼ 9.5). In non-linear regressions of the distribution coefficients as a function of pH, each pKa was fixed at its reported value, while stability constants of the four YREE surface complexes were used as adjustable parameters. Data for a single fresh U. lactuca specimen in 0.5 M NaCl show generally the same pH-dependent behavior but a lower degree of sorption and were excluded from the regressions. Good linear free-energy relations (LFERs) between stability constants of the YREE-acetate and YREE-hydroxide solution complex and surface complexes with the first and third functional group, respectively, support their prior tentative identifications as carboxyl and phenol. A similar confirmation for the second group is precluded by insufficient knowledge of the stability of YREE-phosphate complexes and a perceived lack of YREE binding in 0.05 M NaCl; this issue awaits further study. The results

Functionalized granular activated carbon and surface complexation with chromates and bi-chromates in wastewater

Energy Technology Data Exchange (ETDEWEB)

Singha, Somdutta; Sarkar, Ujjaini, E-mail: usarkar@chemical.jdvu.ac.in; Luharuka, Pallavi

2013-03-01

Cr(VI) is present in the aqueous medium as chromate (CrO{sub 4}{sup 2−}) and bi-chromate (HCrO{sub 4}{sup −}). Functionalized granular activated carbons (FACs) are used as adsorbents in the treatment of wastewaters containing hexavalent chromium. The FACs are prepared by chemical modifications of granular activated carbons (GACs) using functionalizing agents like HNO{sub 3}, HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5 m{sup 2}/g), FAC-HNO{sub 3} (648.8 m{sup 2}/g) and FAC-HF (726.2 m{sup 2}/g) are comparable to the GAC (777.7 m{sup 2}/g). But, the adsorption capacity of each of the FAC-HNO{sub 3}, FAC-HCl and FAC-HF is found to be higher than the GAC. The functional groups play an important role in the adsorption process and pH has practically no role in this specific case. The FACs have hydrophilic protonated external surfaces in particular, along with the functional surface sites capable to make complexes with the CrO{sub 4}{sup 2−} and HCrO{sub 4}{sup −} present. Surface complex formation is maximized in the order FAC-HNO{sub 3} > FAC-HF > FAC-HCl, in proportion to the total surface acidity. This is also confirmed by the well-known pseudo second-order kinetic model. Physi-sorption equilibrium isotherms are parameterized by using standard Freundlich and Langmuir models. Langmuir fits better. The formation of surface complexes with the functional groups and hexavalent chromium is also revealed in the images of field emission scanning electron micrograph; energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy analysis after adsorption. The intra-particle diffusion is not the only rate-controlling factor. The Boyd's film diffusion model fits very well with R{sup 2} as high as 98.1% for FAC-HNO{sub 3}. This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. - Highlights: ► Physico

Sorption of uranium (VI) on homoionic sodium smectite experimental study and surface complexation modeling.

Science.gov (United States)

Korichi, Smain; Bensmaili, Aicha

2009-09-30

This paper is an extension of a previous paper where the natural and purified clay in the homoionic Na form were physico-chemically characterized (doi:10.1016/j.clay.2008.04.014). In this study, the adsorption behavior of U (VI) on a purified Na-smectite suspension is studied using batch adsorption experiments and surface complexation modeling (double layer model). The sorption of uranium was investigated as a function of pH, uranium concentration, solid to liquid ratio, effect of natural organic matter (NOM) and NaNO(3) background electrolyte concentration. Using the MINTEQA2 program, the speciation of uranium was calculated as a function of pH and uranium concentration. Model predicted U (VI) aqueous speciation suggests that important aqueous species in the [U (VI)]=1mg/L and pH range 3-7 including UO(2)(2+), UO(2)OH(+), and (UO(2))(3)(OH)(5)(+). The concentration of UO(2)(2+) decreased and that of (UO(2))(3)(OH)(5)(+) increased with increasing pH. The potentiometric titration values and uptake of uranium in the sodium smectite suspension were simulated by FITEQL 4.0 program using a two sites model, which is composed of silicate and aluminum reaction sites. We compare the acidity constants values obtained by potentiometric titration from the purified sodium smectite with those obtained from single oxides (quartz and alpha-alumina), taking into account the surface heterogeneity and the complex nature of natural colloids. We investigate the uranium sorption onto purified Na-smectite assuming low, intermediate and high edge site surfaces which are estimated from specific surface area percentage. The sorption data is interpreted and modeled as a function of edge site surfaces. A relationship between uranium sorption and total site concentration was confirmed and explained through variation in estimated edge site surface value. The modeling study shows that, the convergence during DLM modeling is related to the best estimation of the edge site surface from the N(2

Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

Energy Technology Data Exchange (ETDEWEB)

Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

2011-10-15

Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

International Nuclear Information System (INIS)

Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

2011-01-01

Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

Environment-Gene interaction in common complex diseases: New approaches

Directory of Open Access Journals (Sweden)

William A. Toscano, Jr.

2014-10-01

Full Text Available Approximately 100,000 different environmental chemicals that are in use as high production volume chemicals confront us in our daily lives. Many of the chemicals we encounter are persistent and have long half-lives in the environment and our bodies. These compounds are referred to as Persistent Organic Pollutants, or POPS. The total environment however is broader than just toxic pollutants. It includes social capital, social economic status, and other factors that are not commonly considered in traditional approaches to studying environment-human interactions. The mechanism of action of environmental agents in altering the human phenotype from health to disease is more complex than once thought. The focus in public health has shifted away from the study of single-gene rare diseases and has given way to the study of multifactorial complex diseases that are common in the population. To understand common complex diseases, we need teams of scientists from different fields working together with common aims. We review some approaches for studying the action of the environment by discussing use-inspired research, and transdisciplinary research approaches. The Genomic era has yielded new tools for study of gene-environment interactions, including genomics, epigenomics, and systems biology. We use environmentally-driven diabetes mellitus type two as an example of environmental epigenomics and disease. The aim of this review is to start the conversation of how the application of advances in biomedical science can be used to advance public health.

An ensemble approach to the evolution of complex systems

Indian Academy of Sciences (India)

2014-03-15

Mar 15, 2014 ... [Arpağ G and Erzan A 2014 An ensemble approach to the evolution of complex systems. J. Biosci. ... almost nothing about all the different ways in which your ...... energy cost to the organism of the maintenance, replication,.

A nested observation and model approach to non linear groundwater surface water interactions.

Science.gov (United States)

van der Velde, Y.; Rozemeijer, J. C.; de Rooij, G. H.

2009-04-01

Surface water quality measurements in The Netherlands are scattered in time and space. Therefore, water quality status and its variations and trends are difficult to determine. In order to reach the water quality goals according to the European Water Framework Directive, we need to improve our understanding of the dynamics of surface water quality and the processes that affect it. In heavily drained lowland catchment groundwater influences the discharge towards the surface water network in many complex ways. Especially a strong seasonal contracting and expanding system of discharging ditches and streams affects discharge and solute transport. At a tube drained field site the tube drain flux and the combined flux of all other flow routes toward a stretch of 45 m of surface water have been measured for a year. Also the groundwater levels at various locations in the field and the discharge at two nested catchment scales have been monitored. The unique reaction of individual flow routes on rainfall events at the field site allowed us to separate the discharge at a 4 ha catchment and at a 6 km2 into flow route contributions. The results of this nested experimental setup combined with the results of a distributed hydrological model has lead to the formulation of a process model approach that focuses on the spatial variability of discharge generation driven by temporal and spatial variations in groundwater levels. The main idea of this approach is that discharge is not generated by catchment average storages or groundwater heads, but is mainly generated by points scale extremes i.e. extreme low permeability, extreme high groundwater heads or extreme low surface elevations, all leading to catchment discharge. We focused on describing the spatial extremes in point scale storages and this led to a simple and measurable expression that governs the non-linear groundwater surface water interaction. We will present the analysis of the field site data to demonstrate the potential

A bio-enabled maximally mild layer-by-layer Kapton surface modification approach for the fabrication of all-inkjet-printed flexible electronic devices

Science.gov (United States)

Fang, Yunnan; Hester, Jimmy G. D.; Su, Wenjing; Chow, Justin H.; Sitaraman, Suresh K.; Tentzeris, Manos M.

2016-12-01

A bio-enabled, environmentally-friendly, and maximally mild layer-by-layer approach has been developed to surface modify inherently hydrophobic Kapton HN substrates to allow for great printability of both water- and organic solvent-based inks thus facilitating the full-inkjet-printing of flexible electronic devices. Different from the traditional Kapton surface modification approaches which are structure-compromising and use harsh conditions to target, and oxidize and/or remove part of, the surface polyimide of Kapton, the present Kapton surface modification approach targeted the surface electric charges borne by its additive particles, and was not only the first to utilize environmentally-friendly clinical biomolecules to build up a thin film of protamine-heparin complex on Kapton, but also the first to be conducted under minimally destructive and maximally mild conditions. Besides, for electrically charged ink particles, the present surface modification method can enhance the uniformity of the inkjet-printed films by reducing the “coffee ring effect”. As a proof-of-concept demonstration, reduced graphene oxide-based gas sensors, which were flexible, ultra-lightweight, and miniature-sized, were fully-inkjet-printed on surface modified Kapton HN films and tested for their sensitivity to dimethyl methylphosphonate (a nerve agent simulant). Such fabricated sensors survived a Scotch-tape peel test and were found insensitive to repeated bending to a small 0.5 cm radius.

Studies of surface complexation of H+, NpO2+, Co2+, Th4+ onto TiO2 and H+, UO22+ onto alumina

International Nuclear Information System (INIS)

Jakobsson, Anna-Maria; Albinsson, Yngve

1998-11-01

This report describes the determination of surface complexation reactions of some radionuclides on mineral oxides from sorption experiments and potentiometric titrations. The surface acidity constants of the mineral oxide have been determined using potentiometric titrations. A description and discussion of the extrapolation method used is included as well as the calibration method which is of uttermost importance for calculating the constants. In this report it is shown that the data close to pH pzc can not be used to calculate the apparent equilibrium constants since the assumption that either the positive or negative sites dominate gives rise to a pK app that approach infinity. Furthermore it is shown that it is a fair estimation to assume a linear relationship between the inner surface charge and the potential since pure titanium dioxide gives a pK app that has a linear dependence on the inner surface charge. Besides the surface acidity constants, the capacitance of the inner layer has been calculated from this linear dependence. The values of these agree well with other proposed in the literature. The sorption of cobalt, thorium and neptunyl ions onto titanium dioxide and uranyl ions onto alumina from aqueous solution was studied as a function of pH and ionic strength in a C0 2 free environment at moderate radionuclide concentrations. Two different experimental methods were employed; an on-line method in which samples withdrawn at a specific pH are separated and measured, and a batch method. There is no significant difference between the average results from the two methods, however the on-line method provides less scatter. Also, using this method we were able to study the desorption easily and thus the reversibility of the reactions. There is no difference in sorption between the different ionic strengths for Np, Th, Co and U ions. This indicates the formation of inner sphere complexes with the surface. Neptunyl ion forms a neutral complex with the titanium

On the bioavailability of trace metals in surface sediments: a combined geochemical and biological approach.

Science.gov (United States)

Roosa, Stéphanie; Prygiel, Emilie; Lesven, Ludovic; Wattiez, Ruddy; Gillan, David; Ferrari, Benoît J D; Criquet, Justine; Billon, Gabriel

2016-06-01

The bioavailability of metals was estimated in three river sediments (Sensée, Scarpe, and Deûle Rivers) impacted by different levels of Cu, Cd, Pb, and Zn (Northern France). For that, a combination of geochemistry and biological responses (bacteria and chironomids) was used. The results obtained illustrate the complexity of the notion of "bioavailability." Indeed, geochemical indexes suggested a low toxicity, even in surface sediments with high concentrations of total metals and a predicted severe effect levels for the organisms. This was also suggested by the abundance of total bacteria as determined by DAPI counts, with high bacterial cell numbers even in contaminated areas. However, a fraction of metals may be bioavailable as it was shown for chironomid larvae which were able to accumulate an important quantity of metals in surface sediments within just a few days.We concluded that (1) the best approach to estimate bioavailability in the selected sediments is a combination of geochemical and biological approaches and that (2) the sediments in the Deûle and Scarpe Rivers are highly contaminated and may impact bacterial populations but also benthic invertebrates.

A combinatorial approach of inclusion complexation and dendrimer synthesization for effective targeting EGFR-TK.

Science.gov (United States)

Shende, Pravin; Patil, Sampada; Gaud, R S

2017-07-01

The aim of the present study was to use a combinatorial approach of inclusion complexation and dendrimer synthesization of gefitinib using solvent-free technique for targeting EGFR-TK to treat Non-Small-Cell Lung Cancer (NSCLC). The inclusion complex of gefitinib with β-cyclodextrin was prepared by trituration method. This complex encapsulated G4 PAMAM dendrimers were synthesized by Michael addition and amidation reactions using green chemistry and then PEGylated by conjugation reaction. FTIR and DSC confirmed the formation of inclusion complex of gefitinib and β-cyclodextrin and PEGylation of G4 PAMAM dendrimers. Gefitinib showed higher solubility, encapsulation efficiency and controlled release profile from PEGylated dendrimers compared to inclusion complex. The PEGylated dendrimers of inclusion complex of gefitinib were found to reduce hemolytic toxicity and lesser GI 50 value on Human lung cancer cell line A-549 by effective targeting EGFR-TK. A combinatorial approach of inclusion complexation and dendrimer synthesization is one of the alternative advanced approaches to treat NSCLC. Copyright © 2017 Elsevier B.V. All rights reserved.

Colour interceptions, thermal stability and surface morphology of polyester metal complexes

International Nuclear Information System (INIS)

Zohdy, M.H.

2005-01-01

Chelating copolymers via grafting of acrylic acid (AAc) and acrylamide (AAm/AAc) comonomer mixture onto polyester micro fiber fabrics (PETMF) using gamma-radiation technique were prepared. The prepared graft chains (PETMF-g-AAc) and (PETMF-g-PAAc/PAAm) acted as chelating sites for some selected transition metal ions. The prepared graft copolymers and their metal complexes were characterized using thermogravimetric analysis (TGA), colour parameters and surface morphology measurements. The colour interception and strength measurements showed that the metal complexation is homogeneously distributed. The results showed that the thermal stability of PETMF was improved after graft copolymerization and metal complexes. Moreover, the degree of grafting enhanced the thermal stability values of the grafted and complexed copolymers up to 25% of magnitude, on the other hand the activation energy of the grafted-copolymer with acrylic acid increased up to 80%. The SEM observation gives further supports to the homogenous distribution of grafting and metal complexation

Norbadione A: synthetic approach and cesium complexation studies

International Nuclear Information System (INIS)

Desage - El Murr, M.

2003-10-01

This work was dedicated to the study of the synthesis and complexation studies of norbadione A: a pigment originating from a mushroom. A synthetic approach, based on a double Suzuki-Miyaura coupling, was developed. This strategy was applied with high yields to the synthesis of various norbadione A analogues, as well as to the synthesis of simple pulvinic acids. Access to functionalized precursors of the molecule was also studied and the final coupling remains to be done. Besides, a speciation study based on electro-spray ionization mass spectrometry was conducted with norbadione A and one of the analogues. This study allowed the assessment of the cesium complexation abilities of each molecule. Structural data was also obtained and complexation constants were calculated. Finally, norbadione A and various synthetic products have been tested via high-throughput screening methods and strong antioxidant properties were observed. Other biological results are also reported. (author)

Modelling the effects of tides and storm surges on coastal aquifers using a coupled surface-subsurface approach.

Science.gov (United States)

Yang, Jie; Graf, Thomas; Herold, Maria; Ptak, Thomas

2013-06-01

Coastal aquifers are complex hydrologic systems because many physical processes interact: (i) variably saturated flow, (ii) spatial-temporal fluid density variations, (iii) tidal fluctuations, (iv) storm surges overtopping dykes, and (v) surface runoff of storm water. The HydroGeoSphere model is used to numerically simulate coastal flow dynamics, assuming a fully coupled surface-subsurface approach, accounting for all processes listed above. The diffusive wave approximation of the St. Venant equation is used to describe surface flow. Surface flow and salt transport are fully coupled with subsurficial variably saturated, variable-density flow and salt transport through mathematical terms that represent exchange of fluid mass and solute mass, respectively. Tides and storm surges induce a time-variant head that is applied to nodes of the surface domain. The approach is applied to real cases of tide and storm surge events. Tide simulation results confirm the existence of a recirculating zone, forming beneath the upper part of the intertidal zone. By monitoring the exchange fluid flux rates through the beach, it was found that the major inflow to the aquifer takes place at the upper part of the intertidal zone, which explains the formation of the recirculating zone. The recirculating zone is forming particularly during rising tide. Results from a storm surge simulation show that plume fingers develop below the flooded land surface. Natural remediation by seaward flowing freshwater is relatively slow, such that reducing the salt concentration in the aquifer down to drinking water standards takes up to 10 years. Copyright © 2013 Elsevier B.V. All rights reserved.

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

International Nuclear Information System (INIS)

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

2013-01-01

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

Emergence: Complexity Pedagogy in Action

Science.gov (United States)

Jonas-Simpson, Christine

2015-01-01

Many educators are looking for new ways to engage students and each other in order to enrich curriculum and the teaching-learning process. We describe an example of how we enacted teaching-learning approaches through the insights of complexity thinking, an approach that supports the emergence of new possibilities for teaching-learning in the classroom and online. Our story begins with an occasion to meet with 10 nursing colleagues in a three-hour workshop using four activities that engaged learning about complexity thinking and pedagogy. Guiding concepts for the collaborative workshop were nonlinearity, distributed decision-making, divergent thinking, self-organization, emergence, and creative exploration. The workshop approach considered critical questions to spark our collective inquiry. We asked, “What is emergent learning?” and “How do we, as educators and learners, engage a community so that new learning surfaces?” We integrated the arts, creative play, and perturbations within a complexity approach. PMID:25838945

Experimental approach to controllably vary protein oxidation while minimizing electrode adsorption for boron-doped diamond electrochemical surface mapping applications.

Science.gov (United States)

McClintock, Carlee S; Hettich, Robert L

2013-01-02

Oxidative protein surface mapping has become a powerful approach for measuring the solvent accessibility of folded protein structures. A variety of techniques exist for generating the key reagent (i.e., hydroxyl radicals) for these measurements; however, these approaches range significantly in their complexity and expense of operation. This research expands upon earlier work to enhance the controllability of boron-doped diamond (BDD) electrochemistry as an easily accessible tool for producing hydroxyl radicals in order to oxidize a range of intact proteins. Efforts to modulate the oxidation level while minimizing the adsorption of protein to the electrode involved the use of relatively high flow rates to reduce protein residence time inside the electrochemical flow chamber. Additionally, a different cell activation approach using variable voltage to supply a controlled current allowed us to precisely tune the extent of oxidation in a protein-dependent manner. In order to gain perspective on the level of protein adsorption onto the electrode surface, studies were conducted to monitor protein concentration during electrolysis and gauge changes in the electrode surface between cell activation events. This report demonstrates the successful use of BDD electrochemistry for greater precision in generating a target number of oxidation events upon intact proteins.

Resonance Raman and surface-enhanced resonance Raman spectra of LH2 antenna complex from Rhodobacter sphaeroides and Ectothiorhodospira sp. excited in the Qx and Qy transitions.

Science.gov (United States)

Chumanov, G; Picorel, R; Ortiz de Zarate, I; Cotton, T M; Seibert, M

2000-05-01

Well-resolved vibrational spectra of LH2 complex isolated from two photosynthetic bacteria, Rhodobacter sphaeroides and Ectothiorhodospira sp., were obtained using surface-enhanced resonance Raman scattering (SERRS) exciting into the Qx and the Qy transitions of bacteriochlorophyll a. High-quality SERRS spectra in the Qy region were accessible because the strong fluorescence background was quenched near the roughened Ag surface. A comparison of the spectra obtained with 590 nm and 752 nm excitation in the mid- and low-frequency regions revealed spectral differences between the two LH2 complexes as well as between the LH2 complexes and isolated bacteriochlorophyll a. Because peripheral modes of pigments contribute mainly to the low-frequency spectral region, frequencies and intensities of many vibrational bands in this region are affected by interactions with the protein. The results demonstrate that the microenvironment surrounding the pigments within the two LH2 complexes is somewhat different, despite the fact that the complexes exhibit similar electronic absorption spectra. These differences are most probably due to specific pigment-pigment and pigment-protein interactions within the LH2 complexes, and the approach might be useful for addressing subtle static and dynamic structural variances between pigment-protein complexes from different sources or in complexes altered chemically or genetically.

A new approach to the problem of bulk-mediated surface diffusion.

Science.gov (United States)

Berezhkovskii, Alexander M; Dagdug, Leonardo; Bezrukov, Sergey M

2015-08-28

This paper is devoted to bulk-mediated surface diffusion of a particle which can diffuse both on a flat surface and in the bulk layer above the surface. It is assumed that the particle is on the surface initially (at t = 0) and at time t, while in between it may escape from the surface and come back any number of times. We propose a new approach to the problem, which reduces its solution to that of a two-state problem of the particle transitions between the surface and the bulk layer, focusing on the cumulative residence times spent by the particle in the two states. These times are random variables, the sum of which is equal to the total observation time t. The advantage of the proposed approach is that it allows for a simple exact analytical solution for the double Laplace transform of the conditional probability density of the cumulative residence time spent on the surface by the particle observed for time t. This solution is used to find the Laplace transform of the particle mean square displacement and to analyze the peculiarities of its time behavior over the entire range of time. We also establish a relation between the double Laplace transform of the conditional probability density and the Fourier-Laplace transform of the particle propagator over the surface. The proposed approach treats the cases of both finite and infinite bulk layer thicknesses (where bulk-mediated surface diffusion is normal and anomalous at asymptotically long times, respectively) on equal footing.

Modeling Stochastic Complexity in Complex Adaptive Systems: Non-Kolmogorov Probability and the Process Algebra Approach.

Science.gov (United States)

Sulis, William H

2017-10-01

Walter Freeman III pioneered the application of nonlinear dynamical systems theories and methodologies in his work on mesoscopic brain dynamics.Sadly, mainstream psychology and psychiatry still cling to linear correlation based data analysis techniques, which threaten to subvert the process of experimentation and theory building. In order to progress, it is necessary to develop tools capable of managing the stochastic complexity of complex biopsychosocial systems, which includes multilevel feedback relationships, nonlinear interactions, chaotic dynamics and adaptability. In addition, however, these systems exhibit intrinsic randomness, non-Gaussian probability distributions, non-stationarity, contextuality, and non-Kolmogorov probabilities, as well as the absence of mean and/or variance and conditional probabilities. These properties and their implications for statistical analysis are discussed. An alternative approach, the Process Algebra approach, is described. It is a generative model, capable of generating non-Kolmogorov probabilities. It has proven useful in addressing fundamental problems in quantum mechanics and in the modeling of developing psychosocial systems.

Early bone anchorage to micro- and nano-topographically complex implant surfaces in hyperglycemia.

Science.gov (United States)

Ajami, Elnaz; Bell, Spencer; Liddell, Robert S; Davies, John E

2016-07-15

The aim of this work was to investigate the effect of implant surface design on early bone anchorage in the presence of hyperglycemia. 108 Wistar rats were separated into euglycemic (EG) controls and STZ-treated hyperglycemic (HG) groups, and received bilateral femoral custom rectangular implants of two surface topographies: grit blasted (GB) and grit-blast with a superimposed calcium phosphate nanotopography (GB-DCD). The peri-implant bone was subjected to a tensile disruption test 5, 7, and 9days post-operatively (n=28/time point); the force was measured; and the residual peri-implant bone was observed by scanning electron microscopy (SEM). Disruption forces at 5days were not significantly different from zero for the GB implants (p=0.24) in either metabolic group; but were for GB+DCD implants in both metabolic groups (pmicro-surfaced implants showed significantly different disruption forces at all time points (e.g. >15N and implants, as all values were very low (implant bone showed compromised intra-fibrillar collagen mineralization in hyperglycemia, while inter-fibrillar and cement line mineralization remained unaffected. Enhanced bone anchorage to the implant surfaces was observed on the nanotopographically complex surface independent of metabolic group. The compromised intra-fibrillar mineralization observed provides a mechanism by which early bone mineralization is affected in hyperglycemia. It is generally accepted that the hyperglycemia associated with diabetes mellitus compromises bone quality, although the mechanism by which this occurs is unknown. Uncontrolled hyperglycemia is therefore a contra-indication for bone implant placement. It is also known that nano-topographically complex implant surfaces accelerate early peri-implant healing. In this report we show that, in our experimental model, nano-topographically complex surfaces can mitigate the compromised bone healing seen in hyperglycemia. Importantly, we also provide a mechanistic explanation for

Enduring the shipboard stressor complex: a systems approach.

Science.gov (United States)

Comperatore, Carlos A; Rivera, Pik Kwan; Kingsley, Leonard

2005-06-01

A high incidence of physiological and psychological stressors characterizes the maritime work environment in many segments of the commercial maritime industry and in the military. Traditionally, crewmembers work embedded in a complex of stressors. Stressors rarely act independently because most occur concurrently, simultaneously taxing physical and mental resources. Stressors such as extreme environmental temperatures, long work hours, heavy mental and physical workload, authoritative leadership, isolation from family and loved ones, lack of exercise, and unhealthy diets often combine to degrade crewmember health and performance, particularly on long voyages. This complex system of interacting stressors affects the ability of maritime crewmembers to maintain adequate levels of alertness and performance. An analytical systems approach methodology is described here as a viable method to identify workplace stressors and track their systemic interactions. A systems-based program for managing the stressor complex is then offered, together with the empirical research supporting its efficacy. Included is an example implementation of a stressor-control program aboard a U.S. Coast Guard cutter.

Stability of rotor systems: A complex modelling approach

DEFF Research Database (Denmark)

Kliem, Wolfhard; Pommer, Christian; Stoustrup, Jakob

1998-01-01

The dynamics of a large class of rotor systems can be modelled by a linearized complex matrix differential equation of second order, Mz + (D + iG)(z) over dot + (K + iN)z = 0, where the system matrices M, D, G, K and N are real symmetric. Moreover M and K are assumed to be positive definite and D...... approach applying bounds of appropriate Rayleigh quotients. The rotor systems tested are: a simple Laval rotor, a Laval rotor with additional elasticity and damping in the bearings, and a number of rotor systems with complex symmetric 4 x 4 randomly generated matrices.......The dynamics of a large class of rotor systems can be modelled by a linearized complex matrix differential equation of second order, Mz + (D + iG)(z) over dot + (K + iN)z = 0, where the system matrices M, D, G, K and N are real symmetric. Moreover M and K are assumed to be positive definite and D...

Enhancing the magnetic anisotropy of maghemite nanoparticles via the surface coordination of molecular complexes

Science.gov (United States)

Prado, Yoann; Daffé, Niéli; Michel, Aude; Georgelin, Thomas; Yaacoub, Nader; Grenèche, Jean-Marc; Choueikani, Fadi; Otero, Edwige; Ohresser, Philippe; Arrio, Marie-Anne; Cartier-dit-Moulin, Christophe; Sainctavit, Philippe; Fleury, Benoit; Dupuis, Vincent; Lisnard, Laurent; Fresnais, Jérôme

2015-01-01

Superparamagnetic nanoparticles are promising objects for data storage or medical applications. In the smallest—and more attractive—systems, the properties are governed by the magnetic anisotropy. Here we report a molecule-based synthetic strategy to enhance this anisotropy in sub-10-nm nanoparticles. It consists of the fabrication of composite materials where anisotropic molecular complexes are coordinated to the surface of the nanoparticles. Reacting 5 nm γ-Fe2O3 nanoparticles with the [CoII(TPMA)Cl2] complex (TPMA: tris(2-pyridylmethyl)amine) leads to the desired composite materials and the characterization of the functionalized nanoparticles evidences the successful coordination—without nanoparticle aggregation and without complex dissociation—of the molecular complexes to the nanoparticles surface. Magnetic measurements indicate the significant enhancement of the anisotropy in the final objects. Indeed, the functionalized nanoparticles show a threefold increase of the blocking temperature and a coercive field increased by one order of magnitude. PMID:26634987

An easy and environmentally-friendly approach to superamphiphobicity of aluminum surfaces

Energy Technology Data Exchange (ETDEWEB)

Deng, R. [School of Materials Science and Engineering, Yunnan University, Kunming 650091 (China); Hu, Y.M., E-mail: yongmaohu@163.com [College of Engineering, Dali University, Dali 671003 (China); Wang, L.; Li, Zh.H.; Shen, T. [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Zhu, Y., E-mail: zhuyan@kmust.edu.cn [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Xiang, J.Zh., E-mail: jzhxiang@ynu.edu.cn [School of Materials Science and Engineering, Yunnan University, Kunming 650091 (China)

2017-04-30

Highlights: • Superamphiphobic Al surfaces were achieved via an approach of chemical etching and low surface energy material modification. • The process of chemical etching and hot water bathing were optimized to obtain desirable hierarchical micro/nanoscale structures. • The surface morphology, chemistry and wetting properties of the as-prepared aluminum surfaces were characterized and discussed. • The mechanical robustness and chemical stability of the as-prepared superamphiphobic Al surfaces were tested and evaluated. - Abstract: Superamphiphobic Al surfaces were achieved via an easy and environmentally-friendly approach. Aqueous mixed solution of 0.7 M CuSO{sub 4} and 1 M NaCl was used to etch polished Al surfaces to fabricate a rough morphology distributed with microscale step-like pits. The uniformly distributed nanoscale petals covered on the microscale pits were obtained by subsequent 96 °C hot deionized water bathing for 13 min. Thus, the hierarchical micro/nanometer scale roughness was formed which provided the structural basic of superamphiphobic Al surfaces. By 1H, 1H, 2H, 2H-Perfluorodecyl-triethoxysilane (PFDTS) derivatization, desirable superamphiphobic Al surfaces were achieved with the highest static contact angles of 162° for water, 156° for peanut oil, respectively. Meanwhile, the sliding angles were lower than 10° for both water and peanut oil droplets. The as-prepared Al surfaces were investigated by field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and optical contact angle measurements. The FE-SEM images of as-prepared Al surfaces showed a hierarchical micro/nanometer scale morphology. XPS analyses demonstrated the PFDTS derivitization on Al surfaces. The superamphiphobic Al surfaces presented good mechanical durability and chemical stability which have a wide range of applications in fields such as self-cleaning, anti-icing, anti

An easy and environmentally-friendly approach to superamphiphobicity of aluminum surfaces

International Nuclear Information System (INIS)

Deng, R.; Hu, Y.M.; Wang, L.; Li, Zh.H.; Shen, T.; Zhu, Y.; Xiang, J.Zh.

2017-01-01

Highlights: • Superamphiphobic Al surfaces were achieved via an approach of chemical etching and low surface energy material modification. • The process of chemical etching and hot water bathing were optimized to obtain desirable hierarchical micro/nanoscale structures. • The surface morphology, chemistry and wetting properties of the as-prepared aluminum surfaces were characterized and discussed. • The mechanical robustness and chemical stability of the as-prepared superamphiphobic Al surfaces were tested and evaluated. - Abstract: Superamphiphobic Al surfaces were achieved via an easy and environmentally-friendly approach. Aqueous mixed solution of 0.7 M CuSO 4 and 1 M NaCl was used to etch polished Al surfaces to fabricate a rough morphology distributed with microscale step-like pits. The uniformly distributed nanoscale petals covered on the microscale pits were obtained by subsequent 96 °C hot deionized water bathing for 13 min. Thus, the hierarchical micro/nanometer scale roughness was formed which provided the structural basic of superamphiphobic Al surfaces. By 1H, 1H, 2H, 2H-Perfluorodecyl-triethoxysilane (PFDTS) derivatization, desirable superamphiphobic Al surfaces were achieved with the highest static contact angles of 162° for water, 156° for peanut oil, respectively. Meanwhile, the sliding angles were lower than 10° for both water and peanut oil droplets. The as-prepared Al surfaces were investigated by field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and optical contact angle measurements. The FE-SEM images of as-prepared Al surfaces showed a hierarchical micro/nanometer scale morphology. XPS analyses demonstrated the PFDTS derivitization on Al surfaces. The superamphiphobic Al surfaces presented good mechanical durability and chemical stability which have a wide range of applications in fields such as self-cleaning, anti-icing, anti-corrosion, oil

Evaluating polymer degradation with complex mixtures using a simplified surface area method.

Science.gov (United States)

Steele, Kandace M; Pelham, Todd; Phalen, Robert N

2017-09-01

Chemical-resistant gloves, designed to protect workers from chemical hazards, are made from a variety of polymer materials such as plastic, rubber, and synthetic rubber. One material does not provide protection against all chemicals, thus proper polymer selection is critical. Standardized testing, such as chemical degradation tests, are used to aid in the selection process. The current methods of degradation ratings based on changes in weight or tensile properties can be expensive and data often do not exist for complex chemical mixtures. There are hundreds of thousands of chemical products on the market that do not have chemical resistance data for polymer selection. The method described in this study provides an inexpensive alternative to gravimetric analysis. This method uses surface area change to evaluate degradation of a polymer material. Degradation tests for 5 polymer types against 50 complex mixtures were conducted using both gravimetric and surface area methods. The percent change data were compared between the two methods. The resulting regression line was y = 0.48x + 0.019, in units of percent, and the Pearson correlation coefficient was r = 0.9537 (p ≤ 0.05), which indicated a strong correlation between percent weight change and percent surface area change. On average, the percent change for surface area was about half that of the weight change. Using this information, an equivalent rating system was developed for determining the chemical degradation of polymer gloves using surface area.

Spectroscopic identification of binary and ternary surface complexes of Np(V) on gibbsite.

Science.gov (United States)

Gückel, Katharina; Rossberg, André; Müller, Katharina; Brendler, Vinzenz; Bernhard, Gert; Foerstendorf, Harald

2013-12-17

For the first time, detailed molecular information on the Np(V) sorption species on amorphous Al(OH)3 and crystalline gibbsite was obtained by in situ time-resolved Attenuated Total Reflection Fourier-Transform Infrared (ATR FT-IR) and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. The results consistently demonstrate the formation of mononuclear inner sphere complexes of the NpO2(+) ion irrespective of the prevailing atmospheric condition. The impact of the presence of atmospheric equivalent added carbonate on the speciation in solution and on the surfaces becomes evident from vibrational data. While the 1:1 aqueous carbonato species (NpO2CO3(-)) was found to become predominant in the circumneutral pH range, it is most likely that this species is sorbed onto the gibbsite surface as a ternary inner sphere surface complex where the NpO2(+) moiety is directly coordinated to the functional groups of the gibbsite's surface. These findings are corroborated by results obtained from EXAFS spectroscopy providing further evidence for a bidentate coordination of the Np(V) ion on amorphous Al(OH)3. The identification of the Np(V) surface species on gibbsite constitutes a basic finding for a comprehensive description of the dissemination of neptunium in groundwater systems.

An integrated approach for analysing earthquake-induced surface effects: A case study from the Northern Apennines, Italy

Science.gov (United States)

Castaldini, D.; Genevois, R.; Panizza, M.; Puccinelli, A.; Berti, M.; Simoni, A.

This paper illustrates research addressing the subject of the earthquake-induced surface effects by means of a multidisciplinary approach: tectonics, neotectonics, seismology, geology, hydrogeology, geomorphology, soil/rock mechanics have been considered. The research is aimed to verify in areas affected by earthquake-triggered landslides a methodology for the identification of potentially unstable areas. The research was organized according to regional and local scale studies. In order to better emphasise the complexity of the relationships between all the parameters affecting the stability conditions of rock slopes in static and dynamic conditions a new integrated approach, Rock Engineering Systems (RES), was applied in the Northern Apennines. In the paper, the different phases of the research are described in detail and an example of the application of RES method in a sample area is reported. A significant aspect of the study can be seen in its attempt to overcome the exclusively qualitative aspects of research into the relationship between earthquakes and induced surface effects, and to advance the idea of beginning a process by which this interaction can be quantified.

An Information Retrieval Approach for Robust Prediction of Road Surface States.

Science.gov (United States)

Park, Jae-Hyung; Kim, Kwanho

2017-01-28

Recently, due to the increasing importance of reducing severe vehicle accidents on roads (especially on highways), the automatic identification of road surface conditions, and the provisioning of such information to drivers in advance, have recently been gaining significant momentum as a proactive solution to decrease the number of vehicle accidents. In this paper, we firstly propose an information retrieval approach that aims to identify road surface states by combining conventional machine-learning techniques and moving average methods. Specifically, when signal information is received from a radar system, our approach attempts to estimate the current state of the road surface based on the similar instances observed previously based on utilizing a given similarity function. Next, the estimated state is then calibrated by using the recently estimated states to yield both effective and robust prediction results. To validate the performances of the proposed approach, we established a real-world experimental setting on a section of actual highway in South Korea and conducted a comparison with the conventional approaches in terms of accuracy. The experimental results show that the proposed approach successfully outperforms the previously developed methods.

Remediation management of complex sites using an adaptive site management approach.

Science.gov (United States)

Price, John; Spreng, Carl; Hawley, Elisabeth L; Deeb, Rula

2017-12-15

Complex sites require a disproportionate amount of resources for environmental remediation and long timeframes to achieve remediation objectives, due to their complex geologic conditions, hydrogeologic conditions, geochemical conditions, contaminant-related conditions, large scale of contamination, and/or non-technical challenges. A recent team of state and federal environmental regulators, federal agency representatives, industry experts, community stakeholders, and academia worked together as an Interstate Technology & Regulatory Council (ITRC) team to compile resources and create new guidance on the remediation management of complex sites. This article summarizes the ITRC team's recommended process for addressing complex sites through an adaptive site management approach. The team provided guidance for site managers and other stakeholders to evaluate site complexities and determine site remediation potential, i.e., whether an adaptive site management approach is warranted. Adaptive site management was described as a comprehensive, flexible approach to iteratively evaluate and adjust the remedial strategy in response to remedy performance. Key aspects of adaptive site management were described, including tools for revising and updating the conceptual site model (CSM), the importance of setting interim objectives to define short-term milestones on the journey to achieving site objectives, establishing a performance model and metrics to evaluate progress towards meeting interim objectives, and comparing actual with predicted progress during scheduled periodic evaluations, and establishing decision criteria for when and how to adapt/modify/revise the remedial strategy in response to remedy performance. Key findings will be published in an ITRC Technical and Regulatory guidance document in 2017 and free training webinars will be conducted. More information is available at www.itrc-web.org. Copyright © 2017 Elsevier Ltd. All rights reserved.

Three-channel false colour AFM images for improved interpretation of complex surfaces: A study of filamentous cyanobacteria

International Nuclear Information System (INIS)

Kurk, Toby; Adams, David G.; Connell, Simon D.; Thomson, Neil H.

2010-01-01

Imaging signals derived from the atomic force microscope (AFM) are typically presented as separate adjacent images with greyscale or pseudo-colour palettes. We propose that information-rich false-colour composites are a useful means of presenting three-channel AFM image data. This method can aid the interpretation of complex surfaces and facilitate the perception of information that is convoluted across data channels. We illustrate this approach with images of filamentous cyanobacteria imaged in air and under aqueous buffer, using both deflection-modulation (contact) mode and amplitude-modulation (tapping) mode. Topography-dependent contrast in the error and tertiary signals aids the interpretation of the topography signal by contributing additional data, resulting in a more detailed image, and by showing variations in the probe-surface interaction. Moreover, topography-independent contrast and topography-dependent contrast in the tertiary data image (phase or friction) can be distinguished more easily as a consequence of the three dimensional colour-space.

Three-channel false colour AFM images for improved interpretation of complex surfaces: A study of filamentous cyanobacteria

Energy Technology Data Exchange (ETDEWEB)

Kurk, Toby, E-mail: phytak@leeds.ac.uk [School of Physics and Astronomy, University of Leeds, Leeds, West Yorkshire LS2 9JT (United Kingdom); Adams, David G., E-mail: D.G.Adams@leeds.ac.uk [Faculty of Biological Sciences, University of Leeds, Leeds, West Yorkshire LS2 9JT (United Kingdom); Connell, Simon D., E-mail: S.D.A.Connell@leeds.ac.uk [School of Physics and Astronomy, University of Leeds, Leeds, West Yorkshire LS2 9JT (United Kingdom); Thomson, Neil H., E-mail: N.H.Thomson@leeds.ac.uk [School of Physics and Astronomy, University of Leeds, Leeds, West Yorkshire LS2 9JT (United Kingdom); Dental Institute, University of Leeds, Leeds, West Yorkshire LS2 9JT (United Kingdom)

2010-05-15

Imaging signals derived from the atomic force microscope (AFM) are typically presented as separate adjacent images with greyscale or pseudo-colour palettes. We propose that information-rich false-colour composites are a useful means of presenting three-channel AFM image data. This method can aid the interpretation of complex surfaces and facilitate the perception of information that is convoluted across data channels. We illustrate this approach with images of filamentous cyanobacteria imaged in air and under aqueous buffer, using both deflection-modulation (contact) mode and amplitude-modulation (tapping) mode. Topography-dependent contrast in the error and tertiary signals aids the interpretation of the topography signal by contributing additional data, resulting in a more detailed image, and by showing variations in the probe-surface interaction. Moreover, topography-independent contrast and topography-dependent contrast in the tertiary data image (phase or friction) can be distinguished more easily as a consequence of the three dimensional colour-space.

Energetic Surface Smoothing of Complex Metal-Oxide Thin Films

International Nuclear Information System (INIS)

Willmott, P.R.; Herger, R.; Schlepuetz, C.M.; Martoccia, D.; Patterson, B.D.

2006-01-01

A novel energetic smoothing mechanism in the growth of complex metal-oxide thin films is reported from in situ kinetic studies of pulsed laser deposition of La 1-x Sr x MnO 3 on SrTiO 3 , using x-ray reflectivity. Below 50% monolayer coverage, prompt insertion of energetic impinging species into small-diameter islands causes them to break up to form daughter islands. This smoothing mechanism therefore inhibits the formation of large-diameter 2D islands and the seeding of 3D growth. Above 50% coverage, islands begin to coalesce and their breakup is thereby suppressed. The energy of the incident flux is instead rechanneled into enhanced surface diffusion, which leads to an increase in the effective surface temperature of ΔT≅500 K. These results have important implications on optimal conditions for nanoscale device fabrication using these materials

Prediction of iodide adsorption on oxides by surface complexation modeling with spectroscopic confirmation.

Science.gov (United States)

Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

2009-04-15

A deficiency in environmental iodine can cause a number of health problems. Understanding how iodine is sequestered by materials is helpful for evaluating and developing methods for minimizing human health effects related to iodine. In addition, (129)I is considered to be strategically important for safety assessment of underground radioactive waste disposal. To assess the long-term stability of disposed radioactive waste, an understanding of (129)I adsorption on geologic materials is essential. Therefore, the adsorption of I(-) on naturally occurring oxides is of environmental concern. The surface charges of hydrous ferric oxide (HFO) in NaI electrolyte solutions were measured by potentiometric acid-base titration. The surface charge data were analyzed by means of an extended triple-layer model (ETLM) for surface complexation modeling to obtain the I(-) adsorption reaction and its equilibrium constant. The adsorption of I(-) was determined to be an outer-sphere process from ETLM analysis, which was consistent with independent X-ray absorption near-edge structure (XANES) observation of I(-) adsorbed on HFO. The adsorption equilibrium constants for I(-) on beta-TiO(2) and gamma-Al(2)O(3) were also evaluated by analyzing the surface charge data of these oxides in NaI solution as reported in the literature. Comparison of these adsorption equilibrium constants for HFO, beta-TiO(2), and gamma-Al(2)O(3) based on site-occupancy standard states permitted prediction of I(-) adsorption equilibrium constants for all oxides by means of the Born solvation theory. The batch adsorption data for I(-) on HFO and amorphous aluminum oxide were reasonably reproduced by ETLM with the predicted equilibrium constants, confirming the validity of the present approach. Using the predicted adsorption equilibrium constants, we calculated distribution coefficient (K(d)) values for I(-) adsorption on common soil minerals as a function of pH and ionic strength.

Energy transfer between surface-immobilized light-harvesting chlorophyll a/b complex (LHCII) studied by surface plasmon field-enhanced fluorescence spectroscopy (SPFS).

Science.gov (United States)

Lauterbach, Rolf; Liu, Jing; Knoll, Wolfgang; Paulsen, Harald

2010-11-16

The major light-harvesting chlorophyll a/b complex (LHCII) of the photosynthetic apparatus in green plants can be viewed as a protein scaffold binding and positioning a large number of pigment molecules that combines rapid and efficient excitation energy transfer with effective protection of its pigments from photobleaching. These properties make LHCII potentially interesting as a light harvester (or a model thereof) in photoelectronic applications. Most of such applications would require the LHCII to be immobilized on a solid surface. In a previous study we showed the immobilization of recombinant LHCII on functionalized gold surfaces via a 6-histidine tag (His tag) in the protein moiety. In this work the occurrence and efficiency of Förster energy transfer between immobilized LHCII on a functionalized surface have been analyzed by surface plasmon field-enhanced fluorescence spectroscopy (SPFS). A near-infrared dye was attached to some but not all of the LHC complexes, serving as an energy acceptor to chlorophylls. Analysis of the energy transfer from chlorophylls to this acceptor dye yielded information about the extent of intercomplex energy transfer between immobilized LHCII.

An Integrated Approach for Characterization of Uncertainty in Complex Best Estimate Safety Assessment

International Nuclear Information System (INIS)

Pourgol-Mohamad, Mohammad; Modarres, Mohammad; Mosleh, Ali

2013-01-01

This paper discusses an approach called Integrated Methodology for Thermal-Hydraulics Uncertainty Analysis (IMTHUA) to characterize and integrate a wide range of uncertainties associated with the best estimate models and complex system codes used for nuclear power plant safety analyses. Examples of applications include complex thermal hydraulic and fire analysis codes. In identifying and assessing uncertainties, the proposed methodology treats the complex code as a 'white box', thus explicitly treating internal sub-model uncertainties in addition to the uncertainties related to the inputs to the code. The methodology accounts for uncertainties related to experimental data used to develop such sub-models, and efficiently propagates all uncertainties during best estimate calculations. Uncertainties are formally analyzed and probabilistically treated using a Bayesian inference framework. This comprehensive approach presents the results in a form usable in most other safety analyses such as the probabilistic safety assessment. The code output results are further updated through additional Bayesian inference using any available experimental data, for example from thermal hydraulic integral test facilities. The approach includes provisions to account for uncertainties associated with user-specified options, for example for choices among alternative sub-models, or among several different correlations. Complex time-dependent best-estimate calculations are computationally intense. The paper presents approaches to minimize computational intensity during the uncertainty propagation. Finally, the paper will report effectiveness and practicality of the methodology with two applications to a complex thermal-hydraulics system code as well as a complex fire simulation code. In case of multiple alternative models, several techniques, including dynamic model switching, user-controlled model selection, and model mixing, are discussed. (authors)

Sistemic Approach – a Complexity Management Instrument

Directory of Open Access Journals (Sweden)

Vadim Dumitrascu

2006-02-01

Full Text Available The systemic principle uses the deduction and the induction, analyse and synthesis, inferency and proferency, in order to find out the interdependencies and the inner connections that make mooving the complex organized entities. The true valences of this approach can be found neither in the simplist models of the “in-out” type, nor in the “circular” models that fill in the Economics and Management handbooks, and that consecrate another kind of formalism, but in the constructiviste-reflexive strategies, used in order to explain the economic and social structures.

Design of complex architectures using a three dimension approach : the crosswork case

NARCIS (Netherlands)

Seguel Pérez, R.E.; Grefen, P.W.P.J.; Eshuis, H.

2010-01-01

In this paper, we present a three dimensional design approach of complex information systems architectures. Key element of this approach is the model transformation cube, which consists of three dimensions along which architecture models can be positioned. Industry architecture frameworks to guide

An Experimental Approach to Controllably Vary Protein Oxidation While Minimizing Electrode Adsorption for Boron-Doped Diamond Electrochemical Surface Mapping Applications

Science.gov (United States)

McClintock, Carlee S; Hettich, Robert L.

2012-01-01

Oxidative protein surface mapping has become a powerful approach for measuring the solvent accessibility of folded protein structures. A variety of techniques exist for generating the key reagent – hydroxyl radicals – for these measurements; however, these approaches range significantly in their complexity and expense of operation. This research expands upon earlier work to enhance the controllability of boron-doped diamond (BDD) electrochemistry as an easily accessible tool for producing hydroxyl radicals in order to oxidize a range of intact proteins. Efforts to modulate oxidation level while minimizing the adsorption of protein to the electrode involved the use of relatively high flow rates to reduce protein residence time inside the electrochemical flow chamber. Additionally, a different cell activation approach using variable voltage to supply a controlled current allowed us to precisely tune the extent of oxidation in a protein-dependent manner. In order to gain perspective on the level of protein adsorption onto the electrode surface, studies were conducted to monitor protein concentration during electrolysis and gauge changes in the electrode surface between cell activation events. This report demonstrates the successful use of BDD electrochemistry for greater precision in generating a target number of oxidation events upon intact proteins. PMID:23210708

Time-lapse three-dimensional inversion of complex conductivity data using an active time constrained (ATC) approach

Science.gov (United States)

Karaoulis, M.; Revil, A.; Werkema, D.D.; Minsley, B.J.; Woodruff, W.F.; Kemna, A.

2011-01-01

Induced polarization (more precisely the magnitude and phase of impedance of the subsurface) is measured using a network of electrodes located at the ground surface or in boreholes. This method yields important information related to the distribution of permeability and contaminants in the shallow subsurface. We propose a new time-lapse 3-D modelling and inversion algorithm to image the evolution of complex conductivity over time. We discretize the subsurface using hexahedron cells. Each cell is assigned a complex resistivity or conductivity value. Using the finite-element approach, we model the in-phase and out-of-phase (quadrature) electrical potentials on the 3-D grid, which are then transformed into apparent complex resistivity. Inhomogeneous Dirichlet boundary conditions are used at the boundary of the domain. The calculation of the Jacobian matrix is based on the principles of reciprocity. The goal of time-lapse inversion is to determine the change in the complex resistivity of each cell of the spatial grid as a function of time. Each model along the time axis is called a 'reference space model'. This approach can be simplified into an inverse problem looking for the optimum of several reference space models using the approximation that the material properties vary linearly in time between two subsequent reference models. Regularizations in both space domain and time domain reduce inversion artefacts and improve the stability of the inversion problem. In addition, the use of the time-lapse equations allows the simultaneous inversion of data obtained at different times in just one inversion step (4-D inversion). The advantages of this new inversion algorithm are demonstrated on synthetic time-lapse data resulting from the simulation of a salt tracer test in a heterogeneous random material described by an anisotropic semi-variogram. ?? 2011 The Authors Geophysical Journal International ?? 2011 RAS.

[The approach of sciences of complexity in health services administration].

Science.gov (United States)

Fajardo-Ortiz, Guillermo; Ortiz-Montalvo, Armando

2013-01-01

Historically, health services administration has been managed under a Taylorist, Fayolist, humanist and bureaucratic focus approach. However, today dynamic and competitive behaviors that require others approaches in management are developing. Because of the social, scientific and technological changes that are occurring, it is necessary to abandon hierarchical and authoritarian schemes, "up and down" lines, prescriptive rules and order line up must be left behind. Health services administration is an adapted complex system that is not proportional, neither predictable in direction or magnitude. A new proposal is to focus on the sciences of complexity, where the social factors, materials, economics, human and ethics coincide with order and disorder, reason and unreason, and in which we must accept that the phenomenon that emerges creates different organizing different structures from the addition or subtraction of components. There is distance in the process of cause and direct effect. The mirage from the sciences of complexity are trans-disciplinary and we have accepted this in others branches of knowledge, such as quantum physics, non-linear mathematics and cybernetics, so we have to accept the influence of entropy, non-entropy, attractors, the theory of chaos and fractals.

Peripheral neuropathy in complex inherited diseases: an approach to diagnosis.

Science.gov (United States)

Rossor, Alexander M; Carr, Aisling S; Devine, Helen; Chandrashekar, Hoskote; Pelayo-Negro, Ana Lara; Pareyson, Davide; Shy, Michael E; Scherer, Steven S; Reilly, Mary M

2017-10-01

Peripheral neuropathy is a common finding in patients with complex inherited neurological diseases and may be subclinical or a major component of the phenotype. This review aims to provide a clinical approach to the diagnosis of this complex group of patients by addressing key questions including the predominant neurological syndrome associated with the neuropathy, for example, spasticity, the type of neuropathy and the other neurological and non-neurological features of the syndrome. Priority is given to the diagnosis of treatable conditions. Using this approach, we associated neuropathy with one of three major syndromic categories: (1) ataxia, (2) spasticity and (3) global neurodevelopmental impairment. Syndromes that do not fall easily into one of these three categories can be grouped according to the predominant system involved in addition to the neuropathy, for example, cardiomyopathy and neuropathy. We also include a separate category of complex inherited relapsing neuropathy syndromes, some of which may mimic Guillain-Barré syndrome, as many will have a metabolic aetiology and be potentially treatable. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Groundwater-surface water interactions across scales in a boreal landscape investigated using a numerical modelling approach

Science.gov (United States)

Jutebring Sterte, Elin; Johansson, Emma; Sjöberg, Ylva; Huseby Karlsen, Reinert; Laudon, Hjalmar

2018-05-01

Groundwater and surface-water interactions are regulated by catchment characteristics and complex inter- and intra-annual variations in climatic conditions that are not yet fully understood. Our objective was to investigate the influence of catchment characteristics and freeze-thaw processes on surface and groundwater interactions in a boreal landscape, the Krycklan catchment in Sweden. We used a numerical modelling approach and sub-catchment evaluation method to identify and evaluate fundamental catchment characteristics and processes. The model reproduced observed stream discharge patterns of the 14 sub-catchments and the dynamics of the 15 groundwater wells with an average accumulated discharge error of 1% (15% standard deviation) and an average groundwater-level mean error of 0.1 m (0.23 m standard deviation). We show how peatland characteristics dampen the effect of intense rain, and how soil freeze-thaw processes regulate surface and groundwater partitioning during snowmelt. With these results, we demonstrate the importance of defining, understanding and quantifying the role of landscape heterogeneity and sub-catchment characteristics for accurately representing catchment hydrological functioning.

Identification of Uranyl Surface Complexes an Ferrihydrite: Advanced EXAFS Data Analysis and CD-MUSIC Modeling

NARCIS (Netherlands)

Rossberg, A.; Ulrich, K.U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A.C.

2009-01-01

Previous spectroscopic research suggested that uranium(VI) adsorption to iron oxides is dominated by ternary uranyl-carbonato surface complexes across an unexpectedly wide pH range. Formation of such complexes would have a significant impact on the sorption behavior and mobility of uranium in

A Novel Interdisciplinary Approach to Socio-Technical Complexity

Science.gov (United States)

Bassetti, Chiara

The chapter presents a novel interdisciplinary approach that integrates micro-sociological analysis into computer-vision and pattern-recognition modeling and algorithms, the purpose being to tackle socio-technical complexity at a systemic yet micro-grounded level. The approach is empirically-grounded and both theoretically- and analytically-driven, yet systemic and multidimensional, semi-supervised and computable, and oriented towards large scale applications. The chapter describes the proposed approach especially as for its sociological foundations, and as applied to the analysis of a particular setting --i.e. sport-spectator crowds. Crowds, better defined as large gatherings, are almost ever-present in our societies, and capturing their dynamics is crucial. From social sciences to public safety management and emergency response, modeling and predicting large gatherings' presence and dynamics, thus possibly preventing critical situations and being able to properly react to them, is fundamental. This is where semi/automated technologies can make the difference. The work presented in this chapter is intended as a scientific step towards such an objective.

Composition and microstructure alteration of triticale grain surface after processing by enzymes of cellulase complex

Directory of Open Access Journals (Sweden)

Elena Kuznetsova

2016-01-01

Full Text Available It is found that the pericarp tissue of grain have considerable strength and stiffness, that has an adverse effect on quality of whole-grain bread. Thereby, there exists the need for preliminary chemical and biochemical processing of durable cell walls before industrial use. Increasingly used in the production of bread finds an artificial hybrid of the traditional grain crops of wheat and rye - triticale, grain which has high nutritional value. The purpose of this research was to evaluate the influence of cellulose complex (Penicillium canescens enzymes on composition and microstructure alteration of triticale grain surface, for grain used in baking. Triticale grain was processed by cellulolytic enzyme preparations with different composition (producer is Penicillium canescens. During experiment it is found that triticale grain processing by enzymes of cellulase complex leads to an increase in the content of water-soluble pentosans by 36.3 - 39.2%. The total amount of low molecular sugars increased by 3.8 - 10.5 %. Studies show that under the influence of enzymes the microstructure of the triticale grain surface is changing. Microphotographs characterizing grain surface structure alteration in dynamic (every 2 hours during 10 hours of substrate hydrolysis are shown. It is found that the depth and direction of destruction process for non-starch polysaccharides of grain integument are determined by the composition of the enzyme complex preparation and duration of exposure. It is found, that xylanase involved in the modification of hemicelluloses fiber having both longitudinal and radial orientation. Hydrolysis of non-starch polysaccharides from grain shells led to increase of antioxidant activity. Ferulic acid was identified in alcoholic extract of triticale grain after enzymatic hydrolysis under the influence of complex preparation containing cellulase, xylanase and β-glucanase. Grain processing by independent enzymes containing in complex

Chromate Adsorption on Selected Soil Minerals: Surface Complexation Modeling Coupled with Spectroscopic Investigation.

Czech Academy of Sciences Publication Activity Database

Veselská, V.; Fajgar, Radek; Číhalová, S.; Bolanz, R.M.; Göttlicher, J.; Steininger, R.; Siddique, J.A.; Komárek, M.

2016-01-01

Roč. 318, NOV 15 (2016), s. 433-442 ISSN 0304-3894 Institutional support: RVO:67985858 Keywords : surface complexation modeling * chromate * soil minerals Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.065, year: 2016

Analysis of gold(I/III)-complexes by HPLC-ICP-MS demonstrates gold(III) stability in surface waters.

Science.gov (United States)

Ta, Christine; Reith, Frank; Brugger, Joël; Pring, Allan; Lenehan, Claire E

2014-05-20

Understanding the form in which gold is transported in surface- and groundwaters underpins our understanding of gold dispersion and (bio)geochemical cycling. Yet, to date, there are no direct techniques capable of identifying the oxidation state and complexation of gold in natural waters. We present a reversed phase ion-pairing HPLC-ICP-MS method for the separation and determination of aqueous gold(III)-chloro-hydroxyl, gold(III)-bromo-hydroxyl, gold(I)-thiosulfate, and gold(I)-cyanide complexes. Detection limits for the gold species range from 0.05 to 0.30 μg L(-1). The [Au(CN)2](-) gold cyanide complex was detected in five of six waters from tailings and adjacent monitoring bores of working gold mines. Contrary to thermodynamic predictions, evidence was obtained for the existence of Au(III)-complexes in circumneutral, hypersaline waters of a natural lake overlying a gold deposit in Western Australia. This first direct evidence for the existence and stability of Au(III)-complexes in natural surface waters suggests that Au(III)-complexes may be important for the transport and biogeochemical cycling of gold in surface environments. Overall, these results show that near-μg L(-1) enrichments of Au in environmental waters result from metastable ligands (e.g., CN(-)) as well as kinetically controlled redox processes leading to the stability of highly soluble Au(III)-complexes.

Reconstruction of freeform surfaces for metrology

International Nuclear Information System (INIS)

El-Hayek, N; Nouira, H; Anwer, N; Damak, M; Gibaru, O

2014-01-01

The application of freeform surfaces has increased since their complex shapes closely express a product's functional specifications and their machining is obtained with higher accuracy. In particular, optical surfaces exhibit enhanced performance especially when they take aspheric forms or more complex forms with multi-undulations. This study is mainly focused on the reconstruction of complex shapes such as freeform optical surfaces, and on the characterization of their form. The computer graphics community has proposed various algorithms for constructing a mesh based on the cloud of sample points. The mesh is a piecewise linear approximation of the surface and an interpolation of the point set. The mesh can further be processed for fitting parametric surfaces (Polyworks ® or Geomagic ® ). The metrology community investigates direct fitting approaches. If the surface mathematical model is given, fitting is a straight forward task. Nonetheless, if the surface model is unknown, fitting is only possible through the association of polynomial Spline parametric surfaces. In this paper, a comparative study carried out on methods proposed by the computer graphics community will be presented to elucidate the advantages of these approaches. We stress the importance of the pre-processing phase as well as the significance of initial conditions. We further emphasize the importance of the meshing phase by stating that a proper mesh has two major advantages. First, it organizes the initially unstructured point set and it provides an insight of orientation, neighbourhood and curvature, and infers information on both its geometry and topology. Second, it conveys a better segmentation of the space, leading to a correct patching and association of parametric surfaces

Affective Underpinnings of Surface Approaches to Learning and Their Relationship with Sensation Seeking

Science.gov (United States)

Robinson, Peter M.

2018-01-01

Surface approaches to learning materials and tasks are a commonplace challenge to teachers, and they prove difficult to shift, even among students who are otherwise talented or motivated to learn. The present study investigates a theory that surface approaches are triggered by a suboptimal, aversive response to learning stimuli, which overrides…

Can complex health interventions be evaluated using routine clinical and administrative data? - a realist evaluation approach.

Science.gov (United States)

Riippa, Iiris; Kahilakoski, Olli-Pekka; Linna, Miika; Hietala, Minni

2014-12-01

Interventions aimed at improving chronic care typically consist of multiple interconnected parts, all of which are essential to the effect of the intervention. Limited attention has been paid to the use of routine clinical and administrative data in the evolution of these complex interventions. The purpose of this study is to examine the feasibility of routinely collected data when evaluating complex interventions and to demonstrate how a theory-based, realist approach to evaluation may increase the feasibility of routine data. We present a case study of evaluating a complex intervention, namely, the chronic care model (CCM), in Finnish primary health care. Issues typically faced when evaluating the effects of a complex intervention on health outcomes and resource use are identified by using routine data in a natural setting, and we apply context-mechanism-outcome (CMO) approach from the realist evaluation paradigm to improve the feasibility of using routine data in evaluating complex interventions. From an experimentalist approach that dominates the medical literature, routine data collected from a single centre offered a poor starting point for evaluating complex interventions. However, the CMO approach offered tools for identifying indicators needed to evaluate complex interventions. Applying the CMO approach can aid in a typical evaluation setting encountered by primary care managers: one in which the intervention is complex, the primary data source is routinely collected clinical and administrative data from a single centre, and in which randomization of patients into two research arms is too resource consuming to arrange. © 2014 John Wiley & Sons, Ltd.

Oriented coupling of major histocompatibility complex (MHC) to sensor surfaces using light assisted immobilisation technology

DEFF Research Database (Denmark)

Snabe, Torben; Røder, Gustav Andreas; Neves-Petersen, Maria Teresa

2005-01-01

Controlled and oriented immobilisation of proteins for biosensor purposes is of extreme interest since this provides more efficient sensors with a larger density of active binding sites per area compared to sensors produced by conventional immobilisation. In this paper oriented coupling of a major...... histocompatibility complex (MHC class I) to a sensor surface is presented. The coupling was performed using light assisted immobilisation--a novel immobilisation technology which allows specific opening of particular disulphide bridges in proteins which then is used for covalent bonding to thiol-derivatised surfaces...... via a new disulphide bond. Light assisted immobilisation specifically targets the disulphide bridge in the MHC-I molecule alpha(3)-domain which ensures oriented linking of the complex with the peptide binding site exposed away from the sensor surface. Structural analysis reveals that a similar...

First principles studies of complex oxide surfaces and interfaces

International Nuclear Information System (INIS)

Noguera, Claudine; Finocchi, Fabio; Goniakowski, Jacek

2004-01-01

Oxides enter our everyday life and exhibit an impressive variety of physical and chemical properties. The understanding of their behaviour, which is often determined by the electronic and atomic structures of their surfaces and interfaces, is a key question in many fields, such as geology, environmental chemistry, catalysis, thermal coatings, microelectronics, and bioengineering. In the last decade, first principles methods, mainly those based on the density functional theory, have been frequently applied to study complex oxide surfaces and interfaces, complementing the experimental observations. In this work, we discuss some of these contributions, with emphasis on several issues that are especially important when dealing with oxides: the local electronic structure at interfaces, and its connection with chemical reactivity; the charge redistribution and the bonding variations, in relation to screening properties; and the possibility of bridging the gap between model and real systems by taking into account the chemical environments and the effect of finite temperatures, and by performing simulations on systems of an adequate (large) size

Quantum Dynamical Behaviour in Complex Systems - A Semiclassical Approach

Energy Technology Data Exchange (ETDEWEB)

Ananth, Nandini [Univ. of California, Berkeley, CA (United States)

2008-01-01

One of the biggest challenges in Chemical Dynamics is describing the behavior of complex systems accurately. Classical MD simulations have evolved to a point where calculations involving thousands of atoms are routinely carried out. Capturing coherence, tunneling and other such quantum effects for these systems, however, has proven considerably harder. Semiclassical methods such as the Initial Value Representation (SC-IVR) provide a practical way to include quantum effects while still utilizing only classical trajectory information. For smaller systems, this method has been proven to be most effective, encouraging the hope that it can be extended to deal with a large number of degrees of freedom. Several variations upon the original idea of the SCIVR have been developed to help make these larger calculations more tractable; these range from the simplest, classical limit form, the Linearized IVR (LSC-IVR) to the quantum limit form, the Exact Forward-Backward version (EFB-IVR). In this thesis a method to tune between these limits is described which allows us to choose exactly which degrees of freedom we wish to treat in a more quantum mechanical fashion and to what extent. This formulation is called the Tuning IVR (TIVR). We further describe methodology being developed to evaluate the prefactor term that appears in the IVR formalism. The regular prefactor is composed of the Monodromy matrices (jacobians of the transformation from initial to finial coordinates and momenta) which are time evolved using the Hessian. Standard MD simulations require the potential surfaces and their gradients, but very rarely is there any information on the second derivative. We would like to be able to carry out the SC-IVR calculation without this information too. With this in mind a finite difference scheme to obtain the Hessian on-the-fly is proposed. Wealso apply the IVR formalism to a few problems of current interest. A method to obtain energy eigenvalues accurately for complex

Accurate prediction of complex free surface flow around a high speed craft using a single-phase level set method

Science.gov (United States)

Broglia, Riccardo; Durante, Danilo

2017-11-01

This paper focuses on the analysis of a challenging free surface flow problem involving a surface vessel moving at high speeds, or planing. The investigation is performed using a general purpose high Reynolds free surface solver developed at CNR-INSEAN. The methodology is based on a second order finite volume discretization of the unsteady Reynolds-averaged Navier-Stokes equations (Di Mascio et al. in A second order Godunov—type scheme for naval hydrodynamics, Kluwer Academic/Plenum Publishers, Dordrecht, pp 253-261, 2001; Proceedings of 16th international offshore and polar engineering conference, San Francisco, CA, USA, 2006; J Mar Sci Technol 14:19-29, 2009); air/water interface dynamics is accurately modeled by a non standard level set approach (Di Mascio et al. in Comput Fluids 36(5):868-886, 2007a), known as the single-phase level set method. In this algorithm the governing equations are solved only in the water phase, whereas the numerical domain in the air phase is used for a suitable extension of the fluid dynamic variables. The level set function is used to track the free surface evolution; dynamic boundary conditions are enforced directly on the interface. This approach allows to accurately predict the evolution of the free surface even in the presence of violent breaking waves phenomena, maintaining the interface sharp, without any need to smear out the fluid properties across the two phases. This paper is aimed at the prediction of the complex free-surface flow field generated by a deep-V planing boat at medium and high Froude numbers (from 0.6 up to 1.2). In the present work, the planing hull is treated as a two-degree-of-freedom rigid object. Flow field is characterized by the presence of thin water sheets, several energetic breaking waves and plungings. The computational results include convergence of the trim angle, sinkage and resistance under grid refinement; high-quality experimental data are used for the purposes of validation, allowing to

Addressing Complex Challenges through Adaptive Leadership: A Promising Approach to Collaborative Problem Solving

Science.gov (United States)

Nelson, Tenneisha; Squires, Vicki

2017-01-01

Organizations are faced with solving increasingly complex problems. Addressing these issues requires effective leadership that can facilitate a collaborative problem solving approach where multiple perspectives are leveraged. In this conceptual paper, we critique the effectiveness of earlier leadership models in tackling complex organizational…

From LIDAR Scanning to 3d FEM Analysis for Complex Surface and Underground Excavations

Science.gov (United States)

Chun, K.; Kemeny, J.

2017-12-01

Light detection and ranging (LIDAR) has been a prevalent remote-sensing technology applied in the geological fields due to its high precision and ease to use. One of the major applications is to use the detailed geometrical information of underground structures as a basis for the generation of three-dimensional numerical model that can be used in FEM analysis. To date, however, straightforward techniques in reconstructing numerical model from the scanned data of underground structures have not been well established or tested. In this paper, we propose a comprehensive approach integrating from LIDAR scanning to finite element numerical analysis, specifically converting LIDAR 3D point clouds of object containing complex surface geometry into finite element model. This methodology has been applied to the Kartchner Caverns in Arizona for the stability analysis. Numerical simulations were performed using the finite element code ABAQUS. The results indicate that the highlights of our technologies obtained from LIDAR is effective and provide reference for other similar engineering project in practice.

Alternative Endpoints and Approaches for the Remediation of Contaminated Groundwater at Complex Sites - 13426

International Nuclear Information System (INIS)

Deeb, Rula A.; Hawley, Elisabeth L.

2013-01-01

The goal of United States (U.S.) Department of Energy's (DOE)'s environmental remediation programs is to restore groundwater to beneficial use, similar to many other Federal and state environmental cleanup programs. Based on past experience, groundwater remediation to pre-contamination conditions (i.e., drinking water standards or non-detectable concentrations) can be successfully achieved at many sites. At a subset of the most complex sites, however, complete restoration is not likely achievable within the next 50 to 100 years using today's technology. This presentation describes several approaches used at complex sites in the face of these technical challenges. Many complex sites adopted a long-term management approach, whereby contamination was contained within a specified area using active or passive remediation techniques. Consistent with the requirements of their respective environmental cleanup programs, several complex sites selected land use restrictions and used risk management approaches to accordingly adopt alternative cleanup goals (alternative endpoints). Several sites used long-term management designations and approaches in conjunction with the alternative endpoints. Examples include various state designations for groundwater management zones, technical impracticability (TI) waivers or greater risk waivers at Superfund sites, and the use of Monitored Natural Attenuation (MNA) or other passive long-term management approaches over long time frames. This presentation will focus on findings, statistics, and case studies from a recently-completed report for the Department of Defense's Environmental Security Technology Certification Program (ESTCP) (Project ER-0832) on alternative endpoints and approaches for groundwater remediation at complex sites under a variety of Federal and state cleanup programs. The primary objective of the project was to provide environmental managers and regulators with tools, metrics, and information needed to evaluate

Alternative Endpoints and Approaches for the Remediation of Contaminated Groundwater at Complex Sites - 13426

Energy Technology Data Exchange (ETDEWEB)

Deeb, Rula A.; Hawley, Elisabeth L. [ARCADIS, U.S., 2000 Powell St., 7th Floor, Emeryville, California 94608 (United States)

2013-07-01

The goal of United States (U.S.) Department of Energy's (DOE)'s environmental remediation programs is to restore groundwater to beneficial use, similar to many other Federal and state environmental cleanup programs. Based on past experience, groundwater remediation to pre-contamination conditions (i.e., drinking water standards or non-detectable concentrations) can be successfully achieved at many sites. At a subset of the most complex sites, however, complete restoration is not likely achievable within the next 50 to 100 years using today's technology. This presentation describes several approaches used at complex sites in the face of these technical challenges. Many complex sites adopted a long-term management approach, whereby contamination was contained within a specified area using active or passive remediation techniques. Consistent with the requirements of their respective environmental cleanup programs, several complex sites selected land use restrictions and used risk management approaches to accordingly adopt alternative cleanup goals (alternative endpoints). Several sites used long-term management designations and approaches in conjunction with the alternative endpoints. Examples include various state designations for groundwater management zones, technical impracticability (TI) waivers or greater risk waivers at Superfund sites, and the use of Monitored Natural Attenuation (MNA) or other passive long-term management approaches over long time frames. This presentation will focus on findings, statistics, and case studies from a recently-completed report for the Department of Defense's Environmental Security Technology Certification Program (ESTCP) (Project ER-0832) on alternative endpoints and approaches for groundwater remediation at complex sites under a variety of Federal and state cleanup programs. The primary objective of the project was to provide environmental managers and regulators with tools, metrics, and information needed

A computational approach to achieve situational awareness from limited observations of a complex system

Science.gov (United States)

Sherwin, Jason

human activities. Nevertheless, since it is not constrained by computational details, the study of situational awareness provides a unique opportunity to approach complex tasks of operation from an analytical perspective. In other words, with SA, we get to see how humans observe, recognize and react to complex systems on which they exert some control. Reconciling this perspective on complexity with complex systems research, it might be possible to further our understanding of complex phenomena if we can probe the anatomical mechanisms by which we, as humans, do it naturally. At this unique intersection of two disciplines, a hybrid approach is needed. So in this work, we propose just such an approach. In particular, this research proposes a computational approach to the situational awareness (SA) of complex systems. Here we propose to implement certain aspects of situational awareness via a biologically-inspired machine-learning technique called Hierarchical Temporal Memory (HTM). In doing so, we will use either simulated or actual data to create and to test computational implementations of situational awareness. This will be tested in two example contexts, one being more complex than the other. The ultimate goal of this research is to demonstrate a possible approach to analyzing and understanding complex systems. By using HTM and carefully developing techniques to analyze the SA formed from data, it is believed that this goal can be obtained.

A simple and reliable approach to docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints

International Nuclear Information System (INIS)

Tang, Chun; Clore, G. Marius

2006-01-01

A simple and reliable approach for docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints (as few as three from a single point) in combination with a novel representation for an attractive potential between mapped interaction surfaces is described. Unambiguous assignments of very sparse intermolecular NOEs are obtained using a reverse labeling strategy in which one the components is fully deuterated with the exception of selective protonation of the δ-methyl groups of isoleucine, while the other component is uniformly 13 C-labeled. This labeling strategy can be readily extended to selective protonation of Ala, Leu, Val or Met. The attractive potential is described by a 'reduced' radius of gyration potential applied specifically to a subset of interfacial residues (those with an accessible surface area ≥ 50% in the free proteins) that have been delineated by chemical shift perturbation. Docking is achieved by rigid body minimization on the basis of a target function comprising the sparse NOE distance restraints, a van der Waals repulsion potential and the 'reduced' radius of gyration potential. The method is demonstrated for two protein-protein complexes (EIN-HPr and IIA Glc -HPr) from the bacterial phosphotransferase system. In both cases, starting from 100 different random orientations of the X-ray structures of the free proteins, 100% convergence is achieved to a single cluster (with near identical atomic positions) with an overall backbone accuracy of ∼2 A. The approach described is not limited to NMR, since interfaces can also be mapped by alanine scanning mutagenesis, and sparse intermolecular distance restraints can be derived from double cycle mutagenesis, cross-linking combined with mass spectrometry, or fluorescence energy transfer

Information and self-organization a macroscopic approach to complex systems

CERN Document Server

Haken, Hermann

1988-01-01

Complex systems are ubiquitous, and practically all branches of science ranging from physics through chemistry and biology to economics and sociology have to deal with them. In this book we wish to present concepts and methods for dealing with complex systems from a unifying point of view. Therefore it may be of inter­ est to graduate students, professors and research workers who are concerned with theoretical work in the above-mentioned fields. The basic idea for our unified ap­ proach sterns from that of synergetics. In order to find unifying principles we shall focus our attention on those situations where a complex system changes its macroscopic behavior qualitatively, or in other words, where it changes its macroscopic spatial, temporal or functional structure. Until now, the theory of synergetics has usually begun with a microscopic or mesoscopic description of a complex system. In this book we present an approach which starts out from macroscopic data. In particular we shall treat systems that acquir...

Discrete approach to complex planar geometries

International Nuclear Information System (INIS)

Cupini, E.; De Matteis, A.

1974-01-01

Planar regions in Monte Carlo transport problems have been represented by a finite set of points with a corresponding region index for each. The simulation of particle free-flight reduces then to the simple operations necessary for scanning appropriate grid points to determine whether a region other than the starting one is encountered. When the complexity of the geometry is restricted to only some regions of the assembly examined, a mixed discrete-continuous philosophy may be adopted. By this approach, the lattice of a thermal reactor has been treated, discretizing only the central regions of the cell containing the fuel rods. Excellent agreement with experimental results has been obtained in the computation of cell parameters in the energy range from fission to thermalization through the 238 U resonance region. (U.S.)

Formation mechanism of a silane-PVA/PVAc complex film on a glass fiber surface.

Science.gov (United States)

Repovsky, Daniel; Jane, Eduard; Palszegi, Tibor; Slobodnik, Marek; Velic, Dusan

2013-10-21

Mechanical properties of glass fiber reinforced composite materials are affected by fiber sizing. A complex film formation, based on a silane film and PVA/PVAc (polyvinyl alcohol/polyvinyl acetate) microspheres on a glass fiber surface is determined at 1) the nanoscale by using atomic force microscopy (AFM), and 2) the macroscale by using the zeta potential. Silane groups strongly bind through the Si-O-Si bond to the glass surface, which provides the attachment mechanism as a coupling agent. The silane groups form islands, a homogeneous film, as well as empty sites. The average roughness of the silanized surface is 6.5 nm, whereas it is only 0.6 nm for the non-silanized surface. The silane film vertically penetrates in a honeycomb fashion from the glass surface through the deposited PVA/PVAc microspheres to form a hexagonal close pack structure. The silane film not only penetrates, but also deforms the PVA/PVAc microspheres from the spherical shape in a dispersion to a ellipsoidal shape on the surface with average dimensions of 300/600 nm. The surface area value Sa represents an area of PVA/PVAc microspheres that are not affected by the silane penetration. The areas are found to be 0.2, 0.08, and 0.03 μm(2) if the ellipsoid sizes are 320/570, 300/610, and 270/620 nm for silane concentrations of 0, 3.8, and 7.2 μg mL(-1), respectively. The silane film also moves PVA/PVAc microspheres in the process of complex film formation, from the low silane concentration areas to the complex film area providing enough silane groups to stabilize the structure. The values for the residual silane honeycomb structure heights (Ha ) are 6.5, 7, and 12 nm for silane concentrations of 3.8, 7.2, and 14.3 μg mL(-1), respectively. The pH-dependent zeta-potential results suggest a specific role of the silane groups with effects on the glass fiber surface and also on the PVA/PVAc microspheres. The non-silanized glass fiber surface and the silane film have similar zeta potentials ranging

Deinococcus Mn2+-peptide complex: A novel approach to alphavirus vaccine development.

Science.gov (United States)

Gayen, Manoshi; Gupta, Paridhi; Morazzani, Elaine M; Gaidamakova, Elena K; Knollmann-Ritschel, Barbara; Daly, Michael J; Glass, Pamela J; Maheshwari, Radha K

2017-06-22

Over the last ten years, Chikungunya virus (CHIKV), an Old World alphavirus has caused numerous outbreaks in Asian and European countries and the Americas, making it an emerging pathogen of great global health importance. Venezuelan equine encephalitis virus (VEEV), a New World alphavirus, on the other hand, has been developed as a bioweapon in the past due to its ease of preparation, aerosol dispersion and high lethality in aerosolized form. Currently, there are no FDA approved vaccines against these viruses. In this study, we used a novel approach to develop inactivated vaccines for VEEV and CHIKV by applying gamma-radiation together with a synthetic Mn-decapeptide-phosphate complex (MnDpPi), based on manganous-peptide-orthophosphate antioxidants accumulated in the extremely radiation-resistant bacterium Deinococcus radiodurans. Classical gamma-irradiated vaccine development approaches are limited by immunogenicity-loss due to oxidative damage to the surface proteins at the high doses of radiation required for complete virus-inactivation. However, addition of MnDpPi during irradiation process selectively protects proteins, but not the nucleic acids, from the radiation-induced oxidative damage, as required for safe and efficacious vaccine development. Previously, this approach was used to develop a bacterial vaccine. In the present study, we show that this approach can successfully be applied to protecting mice against viral infections. Irradiation of VEEV and CHIKV in the presence of MnDpPi resulted in substantial epitope preservation even at supra-lethal doses of gamma-rays (50,000Gy). Irradiated viruses were found to be completely inactivated and safe in vivo (neonatal mice). Upon immunization, VEEV inactivated in the presence of MnDpPi resulted in drastically improved protective efficacy. Thus, the MnDpPi-based gamma-inactivation approach described here can readily be applied to developing vaccines against any pathogen of interest in a fast and cost

Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

Directory of Open Access Journals (Sweden)

Akinori Honda

2016-10-01

Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

The local structure of U(VI)-ferri-hydrite sorption complexes revisited: EXAFS spectroscopy and Monte-Carlo simulations

International Nuclear Information System (INIS)

Rossberg, A.; Ulrich, K.U.; Scheinost, A.C.

2005-01-01

Full text of publication follows: EXAFS analysis of actinyl sorption complexes is a complicated task due to the presence of overlapping shells, structural disorder and the presence of multiple scattering paths due to the specific actinyl structure. Hence often controversial interpretations arise from conventional shell fitting. A typical example is the proposed formation of ternary uranyl carbonato surface complexes on ferri-hydrite, where a peak at ∼2.4 Angstrom in the Fourier transform is explained by backscattering carbon atoms at 2.86-2.94 Angstrom. While such ternary carbonate complexes have been confirmed by complementary techniques like FTIR and electrophoretic mobility measurements, the EXAFS peak shows even up in those uranyl ferri-hydrite systems, where great care has been taken to keep the system carbonate-free, rendering an EXAFS fit with carbon meaningless. To overcome this common problem of EXAFS shell fitting, we developed a new analysis approach based on Monte-Carlo simulations coupled to theoretical EXAFS modeling using FEFF. Here, the position of the uranyl atom is first refined in relation to a given ferri-hydrite surface structure. In a second step, the whole complex structure is refined to allow for e.g. surface relaxation effects. Using this approach, a match to the experimental EXAFS spectra of U(VI) ferri-hydrite complexes without carbonate could be achieved. The local structure indicates a mononuclear bidentate (edge-sharing) surface complex, which was identified for the first time by EXAFS spectroscopy. Further fits were performed to elucidate the influence of carbonate and other anions on the structure of the surface complex. The results demonstrate the potential of the Monte-Carlo approach for determining the structure of actinyl surface complexes. (authors)

Direct observation of surface reconstruction and termination on a complex metal oxide catalyst by electron microscopy

KAUST Repository

Zhu, Yihan

2012-03-19

On the surface: The surface reconstruction of an MoVTeO complex metal oxide catalyst was observed directly by various electron microscopic techniques and the results explain the puzzling catalytic behavior. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Low Complexity Approach for High Throughput Belief-Propagation based Decoding of LDPC Codes

Directory of Open Access Journals (Sweden)

BOT, A.

2013-11-01

Full Text Available The paper proposes a low complexity belief propagation (BP based decoding algorithm for LDPC codes. In spite of the iterative nature of the decoding process, the proposed algorithm provides both reduced complexity and increased BER performances as compared with the classic min-sum (MS algorithm, generally used for hardware implementations. Linear approximations of check-nodes update function are used in order to reduce the complexity of the BP algorithm. Considering this decoding approach, an FPGA based hardware architecture is proposed for implementing the decoding algorithm, aiming to increase the decoder throughput. FPGA technology was chosen for the LDPC decoder implementation, due to its parallel computation and reconfiguration capabilities. The obtained results show improvements regarding decoding throughput and BER performances compared with state-of-the-art approaches.

Surface rheological properties of liquid-liquid interfaces stabilized by protein fibrillar aggregates and protein-polysaccharide complexes

NARCIS (Netherlands)

Humblet-Hua, K.N.P.; Linden, van der E.; Sagis, L.M.C.

2013-01-01

In this study we have investigated the surface rheological properties of oil-water interfaces stabilized by fibrils from lysozyme (long and semi-flexible and short and rigid ones), fibrils from ovalbumin (short and semi-flexible), lysozyme-pectin complexes, or ovalbumin-pectin complexes. We have

Decision Making in Complex Systems The DeciMaS Agent-based Interdisciplinary Framework Approach

CERN Document Server

Sokolova, Marina V

2012-01-01

The study of complex systems attracts the attention of many researchers in diverse fields. Complex systems are characterized by a high number of entities and a high degree of interactions. One of the most important features is that they do not involve a central organizing authority, but the various elements that make up the systems are self-organized. Moreover, some complex systems possess an emergency priority: climate change and sustainable development research, studies of public health, ecosystem habitats, epidemiology, and medicine, among others. Unfortunately, a great number of today’s overlapping approaches fail to meet the needs of decision makers when managing complex domains. Indeed, the design of complex systems often requires the integration of a number of artificial intelligence tools and techniques. The problem can be viewed in terms of goals, states, and actions, choosing the best action to move the system toward its desired state or behavior. This is why agent-based approaches are used to mod...

An easy and environmentally-friendly approach to superamphiphobicity of aluminum surfaces

Science.gov (United States)

Deng, R.; Hu, Y. M.; Wang, L.; Li, Zh. H.; Shen, T.; Zhu, Y.; Xiang, J. Zh.

2017-04-01

Superamphiphobic Al surfaces were achieved via an easy and environmentally-friendly approach. Aqueous mixed solution of 0.7 M CuSO4 and 1 M NaCl was used to etch polished Al surfaces to fabricate a rough morphology distributed with microscale step-like pits. The uniformly distributed nanoscale petals covered on the microscale pits were obtained by subsequent 96 °C hot deionized water bathing for 13 min. Thus, the hierarchical micro/nanometer scale roughness was formed which provided the structural basic of superamphiphobic Al surfaces. By 1H, 1H, 2H, 2H-Perfluorodecyl-triethoxysilane (PFDTS) derivatization, desirable superamphiphobic Al surfaces were achieved with the highest static contact angles of 162° for water, 156° for peanut oil, respectively. Meanwhile, the sliding angles were lower than 10° for both water and peanut oil droplets. The as-prepared Al surfaces were investigated by field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and optical contact angle measurements. The FE-SEM images of as-prepared Al surfaces showed a hierarchical micro/nanometer scale morphology. XPS analyses demonstrated the PFDTS derivitization on Al surfaces. The superamphiphobic Al surfaces presented good mechanical durability and chemical stability which have a wide range of applications in fields such as self-cleaning, anti-icing, anti-corrosion, oil transportation, energy harvesting, microfluidics, and so forth. The approach reported in this paper may easily realize the industrial production of superamphiphobic Al surfaces owing to the advantage of facile, low cost and environmentally-friendly.

Cell surface clustering of Cadherin adhesion complex induced by antibody coated beads

Institute of Scientific and Technical Information of China (English)

无

2000-01-01

Cadherin receptors mediate cell-cell adhesion, signal transduction and assembly of cytoskeletons. How a single transmembrane molecule Cadherin can be involved in multiple functions through modulating its binding activities with many membrane adhesion molecules and cytoskeletal components is an unanswered question which can be elucidated by clues from bead experiments. Human lung cells expressing N-Cadherin were examined. After co-incubation with anti-N-Cadherin monoclonal antibody coated beads, cell surface clustering of N-Cadherin was induced. Immunofluorescent detection demonstrated that in addition to Cadherin, β-Catenin, α-Catenin, α-Actinin and Actin fluorescence also aggregated respectively at the membrane site of bead attachment. Myosin heavy chain (MHC), another major component of Actin cytoskeleton, did not aggregate at the membrane site of bead attachment. Adhesion unrelated protein Con A and polylysine conjugated beads did not induce the clustering of adhesion molecules. It is indicated that the Cadherin/Catenins/α-Actinin/Actin complex is formed at Cadherin mediated cell adherens junction; occupancy and cell surface clustering of Cadherin is crucial for the formation of Cadherin adhesion protein complexes.

Systems Approach to Tourism: A Methodology for Defining Complex Tourism System

Directory of Open Access Journals (Sweden)

Jere Jakulin Tadeja

2017-08-01

Full Text Available Background and Purpose: The complexity of the tourism system, as well as modelling in a frame of system dynamics, will be discussed in this paper. The phaenomenon of tourism, which possesses the typical properties of global and local organisations, will be presented as an open complex system with all its elements, and an optimal methodology to explain the relations among them. The approach we want to present is due to its transparency an excellent tool for searching systems solutions and serves also as a strategic decision-making assessment. We will present systems complexity and develop three models of a complex tourism system: the first one will present tourism as an open complex system with its elements, which operate inside of a tourism market area. The elements of this system present subsystems, which relations and interdependencies will be explained with two models: causal-loop diagram and a simulation model in frame of systems dynamics.

A novel approach for modelling complex maintenance systems using discrete event simulation

International Nuclear Information System (INIS)

Alrabghi, Abdullah; Tiwari, Ashutosh

2016-01-01

Existing approaches for modelling maintenance rely on oversimplified assumptions which prevent them from reflecting the complexity found in industrial systems. In this paper, we propose a novel approach that enables the modelling of non-identical multi-unit systems without restrictive assumptions on the number of units or their maintenance characteristics. Modelling complex interactions between maintenance strategies and their effects on assets in the system is achieved by accessing event queues in Discrete Event Simulation (DES). The approach utilises the wide success DES has achieved in manufacturing by allowing integration with models that are closely related to maintenance such as production and spare parts systems. Additional advantages of using DES include rapid modelling and visual interactive simulation. The proposed approach is demonstrated in a simulation based optimisation study of a published case. The current research is one of the first to optimise maintenance strategies simultaneously with their parameters while considering production dynamics and spare parts management. The findings of this research provide insights for non-conflicting objectives in maintenance systems. In addition, the proposed approach can be used to facilitate the simulation and optimisation of industrial maintenance systems. - Highlights: • This research is one of the first to optimise maintenance strategies simultaneously. • New insights for non-conflicting objectives in maintenance systems. • The approach can be used to optimise industrial maintenance systems.

A coupled mass transfer and surface complexation model for uranium (VI) removal from wastewaters

International Nuclear Information System (INIS)

Lenhart, J.; Figueroa, L.A.; Honeyman, B.D.

1994-01-01

A remediation technique has been developed for removing uranium (VI) from complex contaminated groundwater using flake chitin as a biosorbent in batch and continuous flow configurations. With this system, U(VI) removal efficiency can be predicted using a model that integrates surface complexation models, mass transport limitations and sorption kinetics. This integration allows the reactor model to predict removal efficiencies for complex groundwaters with variable U(VI) concentrations and other constituents. The system has been validated using laboratory-derived kinetic data in batch and CSTR systems to verify the model predictions of U(VI) uptake from simulated contaminated groundwater

Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

International Nuclear Information System (INIS)

Bertolino, María Candelaria; Granados, Alejandro Manuel

2016-01-01

Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

Energy Technology Data Exchange (ETDEWEB)

Bertolino, María Candelaria, E-mail: cbertolino@fcq.unc.edu.ar; Granados, Alejandro Manuel, E-mail: ale@fcq.unc.edu.ar

2016-10-15

Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

Using AFM to probe the complexation of DNA with anionic lipids mediated by Ca(2+): the role of surface pressure.

Science.gov (United States)

Luque-Caballero, Germán; Martín-Molina, Alberto; Sánchez-Treviño, Alda Yadira; Rodríguez-Valverde, Miguel A; Cabrerizo-Vílchez, Miguel A; Maldonado-Valderrama, Julia

2014-04-28

Complexation of DNA with lipids is currently being developed as an alternative to classical vectors based on viruses. Most of the research to date focuses on cationic lipids owing to their spontaneous complexation with DNA. Nonetheless, recent investigations have revealed that cationic lipids induce a large number of adverse effects on DNA delivery. Precisely, the lower cytotoxicity of anionic lipids accounts for their use as a promising alternative. However, the complexation of DNA with anionic lipids (mediated by cations) is still in early stages and is not yet well understood. In order to explore the molecular mechanisms underlying the complexation of anionic lipids and DNA we proposed a combined methodology based on the surface pressure-area isotherms, Gibbs elasticity and Atomic Force Microscopy (AFM). These techniques allow elucidation of the role of the surface pressure in the complexation and visualization of the interfacial aggregates for the first time. We demonstrate that the DNA complexes with negatively charged model monolayers (DPPC/DPPS 4 : 1) only in the presence of Ca(2+), but is expelled at very high surface pressures. Also, according to the Gibbs elasticity plot, the complexation of lipids and DNA implies a whole fluidisation of the monolayer and a completely different phase transition map in the presence of DNA and Ca(2+). AFM imaging allows identification for the first time of specific morphologies associated with different packing densities. At low surface coverage, a branched net like structure is observed whereas at high surface pressure fibers formed of interfacial aggregates appear. In summary, Ca(2+) mediates the interaction between DNA and negatively charged lipids and also the conformation of the ternary system depends on the surface pressure. Such observations are important new generic features of the interaction between DNA and anionic lipids.

Constraining the Surface Energy Balance of Snow in Complex Terrain

Science.gov (United States)

Lapo, Karl E.

Physically-based snow models form the basis of our understanding of current and future water and energy cycles, especially in mountainous terrain. These models are poorly constrained and widely diverge from each other, demonstrating a poor understanding of the surface energy balance. This research aims to improve our understanding of the surface energy balance in regions of complex terrain by improving our confidence in existing observations and improving our knowledge of remotely sensed irradiances (Chapter 1), critically analyzing the representation of boundary layer physics within land models (Chapter 2), and utilizing relatively novel observations to in the diagnoses of model performance (Chapter 3). This research has improved the understanding of the literal and metaphorical boundary between the atmosphere and land surface. Solar irradiances are difficult to observe in regions of complex terrain, as observations are subject to harsh conditions not found in other environments. Quality control methods were developed to handle these unique conditions. These quality control methods facilitated an analysis of estimated solar irradiances over mountainous environments. Errors in the estimated solar irradiance are caused by misrepresenting the effect of clouds over regions of topography and regularly exceed the range of observational uncertainty (up to 80Wm -2) in all regions examined. Uncertainty in the solar irradiance estimates were especially pronounced when averaging over high-elevation basins, with monthly differences between estimates up to 80Wm-2. These findings can inform the selection of a method for estimating the solar irradiance and suggest several avenues of future research for improving existing methods. Further research probed the relationship between the land surface and atmosphere as it pertains to the stable boundary layers that commonly form over snow-covered surfaces. Stable conditions are difficult to represent, especially for low wind speed

Inner-sphere, outer-sphere and ternary surface complexes: a TRLFS study of the sorption process of europium(III) onto smectite

International Nuclear Information System (INIS)

Stumpf, Th.; Fanghaenel, Th.; Bauer, A.; Kim, J.I.

2002-01-01

The surface sorption process of Eu(III) onto smectite was investigated by TRLFS in the trace concentration range. With increasing pH the formation of an inner-sphere Eu(III) surface complex was observed. The differences in the spectra and the fluorescence emission lifetimes of the surface sorbed Eu(III) in presence and absence of carbonate indicate the formation of ternary clay/Eu(III)/carbonate complexes /1/. (orig.)

Guest-Host Complex Formed between Ascorbic Acid and β-Cyclodextrin Immobilized on the Surface of an Electrode

Directory of Open Access Journals (Sweden)

María Teresa Ramírez-Silva

2014-05-01

Full Text Available This work deals with the formation of supramolecular complexes between ascorbic acid (AA, the guest, and β-cyclodextrin (β-CD, the host, that was first potentiodynamically immobilized on the surface of a carbon paste electrode (CPE throughout the formation of a β-CD-based conducting polymer (poly-β-CD. With the bare CPE and the β-CD-modified CPE, an electrochemical study was performed to understand the effect of such surface modification on the electrochemical response of the AA. From this study it was shown that on the modified-CPE, the AA was surface-immobilized through formation of an inclusion complex with β-CD, which provoked the adsorption of AA in such a way that this stage became the limiting step for the electrochemical oxidation of AA. Moreover, from the analysis of the experimental voltammetric plots recorded during AA oxidation on the CPE/poly-β-CD electrode surfaces, the Gibbs’ standard free energy of the inclusion complex formed by the oxidation product of AA and β-CD has been determined for the first time, ∆G0inclus = −36.4 kJ/mol.

Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

Energy Technology Data Exchange (ETDEWEB)

Park, Sang-Won; Leckie, J.O. [Stanford Univ., CA (United States); Siegel, M.D. [Sandia National Labs., Albuquerque, NM (United States)

1995-09-01

Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption.

Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

International Nuclear Information System (INIS)

Park, Sang-Won; Leckie, J.O.; Siegel, M.D.

1995-09-01

Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption

Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

Science.gov (United States)

Borowski, Susan C.; Biswakarma, Jagannath; Kang, Kyounglim; Schenkeveld, Walter D. C.; Hering, Janet G.; Kubicki, James D.; Kraemer, Stephan M.; Hug, Stephan J.

2018-04-01

Oxalate, together with other ligands, plays an important role in the dissolution of iron(hdyr)oxides and the bio-availability of iron. The formation and properties of oxalate surface complexes on lepidocrocite were studied with a combination of infrared spectroscopy (IR), density functional theory (DFT) calculations, dissolution, and photochemical experiments. IR spectra measured as a function of time, concentration, and pH (50-200 μM oxalate, pH 3-7) showed that several surface complexes are formed at different rates and in different proportions. Measured spectra could be separated into three contributions described by Gaussian line shapes, with frequencies that agreed well with the theoretical frequencies of three different surface complexes: an outer-sphere complex (OS), an inner-sphere monodentate mononuclear complex (MM), and a bidentate mononuclear complex (BM) involving one O atom from each carboxylate group. At pH 6, OS was formed at the highest rate. The contribution of BM increased with decreasing pH. In dissolution experiments, lepidocrocite was dissolved at rates proportional to the surface concentration of BM, rather than to the total adsorbed concentration. Under UV-light (365 nm), BM was photolyzed at a higher rate than MM and OS. Although the comparison of measured spectra with calculated frequencies cannot exclude additional possible structures, the combined results allowed the assignment of three main structures with different reactivities consistent with experiments. The results illustrate the importance of the surface speciation of adsorbed ligands in dissolution and photochemical reactions.

An Algebraic Approach to Inference in Complex Networked Structures

Science.gov (United States)

2015-07-09

44], [45],[46] where the shift is the elementary non-trivial filter that generates, under an appropriate notion of shift invariance, all linear ... elementary filter, and its output is a graph signal with the value at vertex n of the graph given approximately by a weighted linear combination of...AFRL-AFOSR-VA-TR-2015-0265 An Algebraic Approach to Inference in Complex Networked Structures Jose Moura CARNEGIE MELLON UNIVERSITY Final Report 07

Quality assurance of in-situ measurements of land surface albedo: A model-based approach

Science.gov (United States)

Adams, Jennifer; Gobron, Nadine; Widlowski, Jean-Luc; Mio, Corrado

2016-04-01

This paper presents the development of a model-based framework for assessing the quality of in-situ measurements of albedo used to validate land surface albedo products. Using a 3D Monte Carlo Ray Tracing (MCRT) radiative transfer model, a quality assurance framework is built based on simulated field measurements of albedo within complex 3D canopies and under various illumination scenarios. This method provides an unbiased approach in assessing the quality of field measurements, and is also able to trace the contributions of two main sources of uncertainty in field-measurements of albedo; those resulting from 1) the field measurement protocol, such as height or placement of field measurement within the canopy, and 2) intrinsic factors of the 3D canopy under specific illumination characteristics considered, such as the canopy structure and landscape heterogeneity, tree heights, ecosystem type and season.

A simple and reliable approach to docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints

Energy Technology Data Exchange (ETDEWEB)

Tang, Chun; Clore, G. Marius [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: mariusc@intra.niddk.nih.gov

2006-09-15

A simple and reliable approach for docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints (as few as three from a single point) in combination with a novel representation for an attractive potential between mapped interaction surfaces is described. Unambiguous assignments of very sparse intermolecular NOEs are obtained using a reverse labeling strategy in which one the components is fully deuterated with the exception of selective protonation of the {delta}-methyl groups of isoleucine, while the other component is uniformly {sup 13}C-labeled. This labeling strategy can be readily extended to selective protonation of Ala, Leu, Val or Met. The attractive potential is described by a 'reduced' radius of gyration potential applied specifically to a subset of interfacial residues (those with an accessible surface area {>=} 50% in the free proteins) that have been delineated by chemical shift perturbation. Docking is achieved by rigid body minimization on the basis of a target function comprising the sparse NOE distance restraints, a van der Waals repulsion potential and the 'reduced' radius of gyration potential. The method is demonstrated for two protein-protein complexes (EIN-HPr and IIA{sup Glc}-HPr) from the bacterial phosphotransferase system. In both cases, starting from 100 different random orientations of the X-ray structures of the free proteins, 100% convergence is achieved to a single cluster (with near identical atomic positions) with an overall backbone accuracy of {approx}2 A. The approach described is not limited to NMR, since interfaces can also be mapped by alanine scanning mutagenesis, and sparse intermolecular distance restraints can be derived from double cycle mutagenesis, cross-linking combined with mass spectrometry, or fluorescence energy transfer.

Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system

Science.gov (United States)

Lenhart, J.J.; Bargar, J.R.; Davis, J.A.

2001-01-01

Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

Complexation of lysozyme with adsorbed PtBS-b-SCPI block polyelectrolyte micelles on silver surface.

Science.gov (United States)

Papagiannopoulos, Aristeidis; Christoulaki, Anastasia; Spiliopoulos, Nikolaos; Vradis, Alexandros; Toprakcioglu, Chris; Pispas, Stergios

2015-01-20

We present a study of the interaction of the positively charged model protein lysozyme with the negatively charged amphiphilic diblock polyelectrolyte micelles of poly(tert-butylstyrene-b-sodium (sulfamate/carboxylate)isoprene) (PtBS-b-SCPI) on the silver/water interface. The adsorption kinetics are monitored by surface plasmon resonance, and the surface morphology is probed by atomic force microscopy. The micellar adsorption is described by stretched-exponential kinetics, and the micellar layer morphology shows that the micelles do not lose their integrity upon adsorption. The complexation of lysozyme with the adsorbed micellar layers depends on the micelles arrangement and density in the underlying layer, and lysozyme follows the local morphology of the underlying roughness. When the micellar adsorbed amount is small, the layers show low capacity in protein complexation and low resistance in loading. When the micellar adsorbed amount is high, the situation is reversed. The adsorbed layers both with or without added protein are found to be irreversibly adsorbed on the Ag surface.

Electrochemical Approach for Effective Antifouling and Antimicrobial Surfaces.

Science.gov (United States)

Gaw, Sheng Long; Sarkar, Sujoy; Nir, Sivan; Schnell, Yafit; Mandler, Daniel; Xu, Zhichuan J; Lee, Pooi See; Reches, Meital

2017-08-09

Biofouling, the adsorption of organisms to a surface, is a major problem today in many areas of our lives. This includes: (i) health, as biofouling on medical device leads to hospital-acquired infections, (ii) water, since the accumulation of organisms on membranes and pipes in desalination systems harms the function of the system, and (iii) energy, due to the heavy load of the organic layer that accumulates on marine vessels and causes a larger consumption of fuel. This paper presents an effective electrochemical approach for generating antifouling and antimicrobial surfaces. Distinct from previously reported antifouling or antimicrobial electrochemical studies, we demonstrate the formation of a hydrogen gas bubble layer through the application of a low-voltage square-waveform pulses to the conductive surface. This electrochemically generated gas bubble layer serves as a separation barrier between the surroundings and the target surface where the adhesion of bacteria can be deterred. Our results indicate that this barrier could effectively reduce the adsorption of bacteria to the surface by 99.5%. We propose that the antimicrobial mechanism correlates with the fundamental of hydrogen evolution reaction (HER). HER leads to an arid environment that does not allow the existence of live bacteria. In addition, we show that this drought condition kills the preadhered bacteria on the surface due to water stress. This work serves as the basis for the exploration of future self-sustainable antifouling techniques such as incorporating it with photocatalytic and photoelectrochemical reactions.

Systemic Planning: Dealing with Complexity by a Wider Approach to Planning

DEFF Research Database (Denmark)

Leleur, Steen

2005-01-01

and methodology that can be helpful for planning under circumstances characterised by complexity and uncertainty. It is argued that compared to conventional, planning – referred to as systematic planning - there is a need for a wider, more systemic approach to planning that is better suited to current real......On the basis of a new book Systemic Planning this paper addresses systems thinking and complexity in a context of planning. Specifically, renewal of planning thinking on this background is set out as so-called systemic planning (SP). The principal concern of SP is to provide principles...

A Single-Cell Biochemistry Approach Reveals PAR Complex Dynamics during Cell Polarization.

Science.gov (United States)

Dickinson, Daniel J; Schwager, Francoise; Pintard, Lionel; Gotta, Monica; Goldstein, Bob

2017-08-21

Regulated protein-protein interactions are critical for cell signaling, differentiation, and development. For the study of dynamic regulation of protein interactions in vivo, there is a need for techniques that can yield time-resolved information and probe multiple protein binding partners simultaneously, using small amounts of starting material. Here we describe a single-cell protein interaction assay. Single-cell lysates are generated at defined time points and analyzed using single-molecule pull-down, yielding information about dynamic protein complex regulation in vivo. We established the utility of this approach by studying PAR polarity proteins, which mediate polarization of many animal cell types. We uncovered striking regulation of PAR complex composition and stoichiometry during Caenorhabditis elegans zygote polarization, which takes place in less than 20 min. PAR complex dynamics are linked to the cell cycle by Polo-like kinase 1 and govern the movement of PAR proteins to establish polarity. Our results demonstrate an approach to study dynamic biochemical events in vivo. Copyright © 2017 Elsevier Inc. All rights reserved.

A Bayesian approach to estimate sensible and latent heat over vegetated land surface

Directory of Open Access Journals (Sweden)

C. van der Tol

2009-06-01

Full Text Available Sensible and latent heat fluxes are often calculated from bulk transfer equations combined with the energy balance. For spatial estimates of these fluxes, a combination of remotely sensed and standard meteorological data from weather stations is used. The success of this approach depends on the accuracy of the input data and on the accuracy of two variables in particular: aerodynamic and surface conductance. This paper presents a Bayesian approach to improve estimates of sensible and latent heat fluxes by using a priori estimates of aerodynamic and surface conductance alongside remote measurements of surface temperature. The method is validated for time series of half-hourly measurements in a fully grown maize field, a vineyard and a forest. It is shown that the Bayesian approach yields more accurate estimates of sensible and latent heat flux than traditional methods.

Adaptive Surface Modeling of Soil Properties in Complex Landforms

Directory of Open Access Journals (Sweden)

Wei Liu

2017-06-01

Full Text Available Abstract: Spatial discontinuity often causes poor accuracy when a single model is used for the surface modeling of soil properties in complex geomorphic areas. Here we present a method for adaptive surface modeling of combined secondary variables to improve prediction accuracy during the interpolation of soil properties (ASM-SP. Using various secondary variables and multiple base interpolation models, ASM-SP was used to interpolate soil K+ in a typical complex geomorphic area (Qinghai Lake Basin, China. Five methods, including inverse distance weighting (IDW, ordinary kriging (OK, and OK combined with different secondary variables (e.g., OK-Landuse, OK-Geology, and OK-Soil, were used to validate the proposed method. The mean error (ME, mean absolute error (MAE, root mean square error (RMSE, mean relative error (MRE, and accuracy (AC were used as evaluation indicators. Results showed that: (1 The OK interpolation result is spatially smooth and has a weak bull's-eye effect, and the IDW has a stronger ‘bull’s-eye’ effect, relatively. They both have obvious deficiencies in depicting spatial variability of soil K+. (2 The methods incorporating combinations of different secondary variables (e.g., ASM-SP, OK-Landuse, OK-Geology, and OK-Soil were associated with lower estimation bias. Compared with IDW, OK, OK-Landuse, OK-Geology, and OK-Soil, the accuracy of ASM-SP increased by 13.63%, 10.85%, 9.98%, 8.32%, and 7.66%, respectively. Furthermore, ASM-SP was more stable, with lower MEs, MAEs, RMSEs, and MREs. (3 ASM-SP presents more details than others in the abrupt boundary, which can render the result consistent with the true secondary variables. In conclusion, ASM-SP can not only consider the nonlinear relationship between secondary variables and soil properties, but can also adaptively combine the advantages of multiple models, which contributes to making the spatial interpolation of soil K+ more reasonable.

Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption

Directory of Open Access Journals (Sweden)

Giuliano Marchi

2015-10-01

Full Text Available ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Visual MINTEQ software failed to predict observed data accurately. However, FITEQL raw output data rendered good results when predicted values were directly compared with observed values, instead of incorporating the estimated constants into Visual MINTEQ. Intrinsic equilibrium constants optimized by hand calculation and incorporated in Visual MINTEQ reliably predicted Cd adsorption reactions on soil surfaces under changing environmental conditions.

A new theoretical approach to adsorption desorption behavior of Ga on GaAs surfaces

Science.gov (United States)

Kangawa, Y.; Ito, T.; Taguchi, A.; Shiraishi, K.; Ohachi, T.

2001-11-01

We propose a new theoretical approach for studying adsorption-desorption behavior of atoms on semiconductor surfaces. The new theoretical approach based on the ab initio calculations incorporates the free energy of gas phase; therefore we can calculate how adsorption and desorption depends on growth temperature and beam equivalent pressure (BEP). The versatility of the new theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on the GaAs(0 0 1)-(4×2)β2 Ga-rich surface. This new approach is feasible to predict how adsorption and desorption depend on the growth conditions.

Greatest Happiness Principle in a Complex System Approach

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Katalin Martinás

2012-06-01

Full Text Available The principle of greatest happiness was the basis of ethics in Plato’s and Aristotle’s work, it served as the basis of utility principle in economics, and the happiness research has become a hot topic in social sciences in Western countries in particular in economics recently. Nevertheless there is a considerable scientific pessimism over whether it is even possible to affect sustainable increases in happiness.In this paper we outline an economic theory of decision based on the greatest happiness principle (GHP. Modern equilibrium economics is a simple system simplification of the GHP, the complex approach outlines a non-equilibrium economic theory. The comparison of the approaches reveals the fact that the part of the results – laws of modern economics – follow from the simplifications and they are against the economic nature. The most important consequence is that within the free market economy one cannot be sure that the path found by it leads to a beneficial economic system.

Spreading dynamics on complex networks: a general stochastic approach.

Science.gov (United States)

Noël, Pierre-André; Allard, Antoine; Hébert-Dufresne, Laurent; Marceau, Vincent; Dubé, Louis J

2014-12-01

Dynamics on networks is considered from the perspective of Markov stochastic processes. We partially describe the state of the system through network motifs and infer any missing data using the available information. This versatile approach is especially well adapted for modelling spreading processes and/or population dynamics. In particular, the generality of our framework and the fact that its assumptions are explicitly stated suggests that it could be used as a common ground for comparing existing epidemics models too complex for direct comparison, such as agent-based computer simulations. We provide many examples for the special cases of susceptible-infectious-susceptible and susceptible-infectious-removed dynamics (e.g., epidemics propagation) and we observe multiple situations where accurate results may be obtained at low computational cost. Our perspective reveals a subtle balance between the complex requirements of a realistic model and its basic assumptions.

Riemann surfaces of complex classical trajectories and tunnelling splitting in one-dimensional systems

Science.gov (United States)

Harada, Hiromitsu; Mouchet, Amaury; Shudo, Akira

2017-10-01

The topology of complex classical paths is investigated to discuss quantum tunnelling splittings in one-dimensional systems. Here the Hamiltonian is assumed to be given as polynomial functions, so the fundamental group for the Riemann surface provides complete information on the topology of complex paths, which allows us to enumerate all the possible candidates contributing to the semiclassical sum formula for tunnelling splittings. This naturally leads to action relations among classically disjoined regions, revealing entirely non-local nature in the quantization condition. The importance of the proper treatment of Stokes phenomena is also discussed in Hamiltonians in the normal form.

Intuition and emotion: examining two non-rational approaches in complex decision making

OpenAIRE

Huang, Tori Yu-wen

2012-01-01

This thesis was designed to examine two non-rational decision approaches in individual and team decision making. In Chapter 2 (Paper 1), a normative theory about how people should use intuition in making complex decisions is proposed. I draw from extant literature to derive why allowing intuition to interrupt analysis is beneficial to complex decision processes. In Chapter 3 (Paper 2), the theory of intuitive interruptions is applied to the entrepreneurial context. I argue that allowing intui...

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

Stabilization and chemical control of transition metal centers is a critical problem in the advancement of heterogeneous catalysts to next-generation catalysts that exhibit high levels of selectivity, while maintaining strong activity and facile catalyst recycling. Supported metal nanoparticle catalysts typically suffer from having a wide range of metal sites with different coordination numbers and varying chemistry. This project is exploring new possibilities in catalysis by combining features of homogeneous catalysts with those of heterogeneous catalysts to develop new, bi-functional systems. The systems are more complex than traditional heterogeneous catalysts in that they utilize sequential active sites to accomplish the desired overall reaction. The interaction of metal—organic catalysts with surface supports and their interactions with reactants to enable the catalysis of critical reactions at lower temperatures are at the focus of this study. Our work targets key fundamental chemistry problems. How do the metal—organic complexes interact with the surface? Can those metal center sites be tuned for selectivity and activity as they are in the homogeneous system by ligand design? What steps are necessary to enable a cooperative chemistry to occur and open opportunities for bi-functional catalyst systems? Study of these systems will develop the concept of bringing together the advantages of heterogeneous catalysis with those of homogeneous catalysis, and take this a step further by pursuing the objective of a bi-functional system. The use of metal-organic complexes in surface catalysts is therefore of interest to create well-defined and highly regular single-site centers. While these are not likely to be stable in the high temperature environments (> 300 °C) typical of industrial heterogeneous catalysts, they could be applied in moderate temperature reactions (100-300 °C), made feasible by lowering reaction temperatures by better catalyst control. They also

MODELS AND METHODS OF SAFETY-ORIENTED PROJECT MANAGEMENT OF DEVELOPMENT OF COMPLEX SYSTEMS: METHODOLOGICAL APPROACH

Directory of Open Access Journals (Sweden)

Олег Богданович ЗАЧКО

2016-03-01

Full Text Available The methods and models of safety-oriented project management of the development of complex systems are proposed resulting from the convergence of existing approaches in project management in contrast to the mechanism of value-oriented management. A cognitive model of safety oriented project management of the development of complex systems is developed, which provides a synergistic effect that is to move the system from the original (pre condition in an optimal one from the viewpoint of life safety - post-project state. The approach of assessment the project complexity is proposed, which consists in taking into account the seasonal component of a time characteristic of life cycles of complex organizational and technical systems with occupancy. This enabled to take into account the seasonal component in simulation models of life cycle of the product operation in complex organizational and technical system, modeling the critical points of operation of systems with occupancy, which forms a new methodology for safety-oriented management of projects, programs and portfolios of projects with the formalization of the elements of complexity.

Noncontact Surface Roughness Estimation Using 2D Complex Wavelet Enhanced ResNet for Intelligent Evaluation of Milled Metal Surface Quality

Directory of Open Access Journals (Sweden)

Weifang Sun

2018-03-01

Full Text Available Machined surfaces are rough from a microscopic perspective no matter how finely they are finished. Surface roughness is an important factor to consider during production quality control. Using modern techniques, surface roughness measurements are beneficial for improving machining quality. With optical imaging of machined surfaces as input, a convolutional neural network (CNN can be utilized as an effective way to characterize hierarchical features without prior knowledge. In this paper, a novel method based on CNN is proposed for making intelligent surface roughness identifications. The technical scheme incorporates there elements: texture skew correction, image filtering, and intelligent neural network learning. Firstly, a texture skew correction algorithm, based on an improved Sobel operator and Hough transform, is applied such that surface texture directions can be adjusted. Secondly, two-dimensional (2D dual tree complex wavelet transform (DTCWT is employed to retrieve surface topology information, which is more effective for feature classifications. In addition, residual network (ResNet is utilized to ensure automatic recognition of the filtered texture features. The proposed method has verified its feasibility as well as its effectiveness in actual surface roughness estimation experiments using the material of spheroidal graphite cast iron 500-7 in an agricultural machinery manufacturing company. Testing results demonstrate the proposed method has achieved high-precision surface roughness estimation.

A deep learning approach for fetal QRS complex detection.

Science.gov (United States)

Zhong, Wei; Liao, Lijuan; Guo, Xuemei; Wang, Guoli

2018-04-20

Non-invasive foetal electrocardiography (NI-FECG) has the potential to provide more additional clinical information for detecting and diagnosing fetal diseases. We propose and demonstrate a deep learning approach for fetal QRS complex detection from raw NI-FECG signals by using a convolutional neural network (CNN) model. The main objective is to investigate whether reliable fetal QRS complex detection performance can still be obtained from features of single-channel NI-FECG signals, without canceling maternal ECG (MECG) signals. A deep learning method is proposed for recognizing fetal QRS complexes. Firstly, we collect data from set-a of the PhysioNet/computing in Cardiology Challenge database. The sample entropy method is used for signal quality assessment. Part of the bad quality signals is excluded in the further analysis. Secondly, in the proposed method, the features of raw NI-FECG signals are normalized before they are fed to a CNN classifier to perform fetal QRS complex detection. We use precision, recall, F-measure and accuracy as the evaluation metrics to assess the performance of fetal QRS complex detection. The proposed deep learning method can achieve relatively high precision (75.33%), recall (80.54%), and F-measure scores (77.85%) compared with three other well-known pattern classification methods, namely KNN, naive Bayes and SVM. the proposed deep learning method can attain reliable fetal QRS complex detection performance from the raw NI-FECG signals without canceling MECG signals. In addition, the influence of different activation functions and signal quality assessment on classification performance are evaluated, and results show that Relu outperforms the Sigmoid and Tanh on this particular task, and better classification performance is obtained with the signal quality assessment step in this study.

A complex network approach for nanoparticle agglomeration analysis in nanoscale images

Energy Technology Data Exchange (ETDEWEB)

Machado, Bruno Brandoli, E-mail: bruno.brandoli@ufms.br; Scabini, Leonardo Felipe, E-mail: leo.scabini@ufms.br; Margarido Orue, Jonatan Patrick, E-mail: jonatan.orue@ufms.br; Arruda, Mauro Santos de, E-mail: m.arruda@ufms.br; Goncalves, Diogo Nunes, E-mail: diogo.goncalves@ufms.br; Goncalves, Wesley Nunes, E-mail: wesley.goncalves@ufms.br [Federal University of Mato Grosso do Sul, CS Department (Brazil); Moreira, Raphaell, E-mail: moreira.raphaell@fu-berlin.de [Freie Universitat BerlinTakustr 3 (Germany); Rodrigues-Jr, Jose F, E-mail: junio@usp.br [University of Sao Paulo, CS Department (Brazil)

2017-02-15

Complex networks have been widely used in science and technology because of their ability to represent several systems. One of these systems is found in Biochemistry, in which the synthesis of new nanoparticles is a hot topic. However, the interpretation of experimental results in the search of new nanoparticles poses several challenges. This is due to the characteristics of nanoparticle images and due to their multiple intricate properties; one property of recurrent interest is the agglomeration of particles. Addressing this issue, this paper introduces an approach that uses complex networks to detect and describe nanoparticle agglomerates so to foster easier and more insightful analyses. In this approach, each detected particle in an image corresponds to a vertice and the distances between the particles define a criterion for creating edges. Edges are created if the distance is smaller than a radius of interest. Once this network is set, we calculate several discrete measures able to reveal the most outstanding agglomerates in a nanoparticle image. Experimental results using images of scanning tunneling microscopy (STM) of gold nanoparticles demonstrated the effectiveness of the proposed approach over several samples, as reflected by the separability between particles in three usual settings. The results also demonstrated efficacy for both convex and non-convex agglomerates.

Geometry, charge distribution, and surface speciation of phosphate on goethite.

NARCIS (Netherlands)

Rahnemaie, R.; Hiemstra, T.; Riemsdijk, van W.H.

2007-01-01

The surface speciation of phosphate has been evaluated with surface complexation modeling using an interfacial charge distribution (CD) approach based on ion adsorption and ordering of interfacial water. In the CD model, the charge of adsorbed ions is distributed over two electrostatic potentials in

Microstructured surfaces engineered using biological templates: a facile approach for the fabrication of superhydrophobic surfaces

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DUSAN LOSIC

2008-10-01

Full Text Available The fabrication of microstructured surfaces using biological templates was investigated with the aim of exploring of a facile and low cost approach for the fabrication of structured surfaces with superhydrophobic properties. Two soft lithographic techniques, i.e., replica moulding and nano-imprinting, were used to replicate the surfaces of a biological substrate. Leaves of the Agave plant (Agave attenuate, a cost-free biological template, were used as a model of a biosurface with superhydrophobic properties. The replication process was performed using two polymers: an elastomeric polymer, poly(dimethylsiloxane (PDMS, and a polyurethane (PU based, UV-curable polymer (NOA 60. In the first replication step, negative polymer replicas of the surface of leaves were fabricated, which were used as masters to fabricate positive polymer replicas by moulding and soft imprinting. The pattern with micro and nanostructures of the surface of the leaf possesses superhydrophobic properties, which was successfully replicated into both polymers. Finally, the positive replicas were coated with a thin gold film and modified with self-assembled monolayers (SAMs to verify the importance of the surface chemistry on the hydrophobic properties of the fabricated structures. Wetting (contact angle and structural (light microscopy and scanning electron microscopy characterisation was performed to confirm the hydrophobic properties of the fabricated surfaces (> 150°, as well as the precision and reproducibility of the replication process.

Covalent attachment of pyridine-type molecules to glassy carbon surfaces by electrochemical reduction of in situ generated diazonium salts. Formation of ruthenium complexes on ligand-modified surfaces

International Nuclear Information System (INIS)

Yesildag, Ali; Ekinci, Duygu

2010-01-01

In this study, pyridine, quinoline and phenanthroline molecules were covalently bonded to glassy carbon (GC) electrode surfaces for the first time using the diazonium modification method. Then, the complexation ability of the modified films with ruthenium metal cations was investigated. The derivatization of GC surfaces with heteroaromatic molecules was achieved by electrochemical reduction of the corresponding in situ generated diazonium salts. X-ray photoelectron spectroscopy (XPS) was used to confirm the attachment of heteroaromatic molecules to the GC surfaces and to determine the surface concentration of the films. The barrier properties of the modified GC electrodes were studied in the presence of redox probes such as Fe(CN) 6 3- and Ru(NH 3 ) 6 3+ by cyclic voltammetry. Additionally, the presence of the resulting organometallic films on the surfaces was verified by XPS after the chemical transformation of the characterized ligand films to the ruthenium complex films. The electrochemical behavior of these films in acetonitrile solution was investigated using voltammetric methods, and the surface coverage of the organometallic films was determined from the reversible metal-based Ru(II)/Ru(III) oxidation waves.

Open stone surgery: a still-in-use approach for complex stone burden.

Science.gov (United States)

Çakici, Özer Ural; Ener, Kemal; Keske, Murat; Altinova, Serkan; Canda, Abdullah Erdem; Aldemir, Mustafa; Ardicoglu, Arslan

2017-06-30

Urinary stone disease is a major urological condition. Endourologic techniques have influenced the clinical approach and outcomes. Open surgery holds a historic importance in the management of most conditions. However, complex kidney stone burden may be amenable to successful results with open stone surgery. In this article, we report our eighteen cases of complex urinary stone disease who underwent open stone removal. A total of 1701 patients have undergone surgical treatment for urinary stone disease in our clinic between July 2012 and July 2016, comprising eighteen patients who underwent open stone surgery. Patients' demographic data, stone analysis results, postoperative clinical data, and stone status were evaluated retrospectively. The choice of surgical approach is mostly dependent on the surgeon's preference. In two patients, open surgery was undertaken because of perioperative complications. We did not observe any Clavien-Dindo grade 4 or 5 complications. Three patients were managed with a course of antibiotics due to postoperative fever. One patient had postoperative pleurisy, one patient had urinoma, and two patients had postoperative ileus. Mean operation time was 84 (57-124) minutes and mean hospitalization time was 5.5 (3-8) days. Stone-free status was achieved in 15 patients (83.3%). Endourologic approaches are the first options for treatment of urinary stone disease. However, open stone surgery holds its indispensable position in complicated cases and in complex stone burden. Open stone surgery is also a valid alternative to endourologic techniques in all situations.

Discrete Surface Evolution and Mesh Deformation for Aircraft Icing Applications

Science.gov (United States)

Thompson, David; Tong, Xiaoling; Arnoldus, Qiuhan; Collins, Eric; McLaurin, David; Luke, Edward; Bidwell, Colin S.

2013-01-01

Robust, automated mesh generation for problems with deforming geometries, such as ice accreting on aerodynamic surfaces, remains a challenging problem. Here we describe a technique to deform a discrete surface as it evolves due to the accretion of ice. The surface evolution algorithm is based on a smoothed, face-offsetting approach. We also describe a fast algebraic technique to propagate the computed surface deformations into the surrounding volume mesh while maintaining geometric mesh quality. Preliminary results presented here demonstrate the ecacy of the approach for a sphere with a prescribed accretion rate, a rime ice accretion, and a more complex glaze ice accretion.

Hydrous ferric oxide: evaluation of Cd-HFO surface complexation models combining Cd(K) EXAFS data, potentiometric titration results, and surface site structures identified from mineralogical knowledge.

Science.gov (United States)

Spadini, Lorenzo; Schindler, Paul W; Charlet, Laurent; Manceau, Alain; Vala Ragnarsdottir, K

2003-10-01

The surface properties of ferrihydrite were studied by combining wet chemical data, Cd(K) EXAFS data, and a surface structure and protonation model of the ferrihydrite surface. Acid-base titration experiments and Cd(II)-ferrihydrite sorption experiments were performed within 3titration data could be adequately modeled by triple bond Fe- OH(2)(+1/2)-H(+)triple bond Fe-OH(-1/2),logk((int))=-8.29, assuming the existence of a unique intrinsic microscopic constant, logk((int)), and consequently the existence of a single significant type of acid-base reactive functional groups. The surface structure model indicates that these groups are terminal water groups. The Cd(II) data were modeled assuming the existence of a single reactive site. The model fits the data set at low Cd(II) concentration and up to 50% surface coverage. At high coverage more Cd(II) ions than predicted are adsorbed, which is indicative of the existence of a second type of site of lower affinity. This agrees with the surface structure and protonation model developed, which indicates comparable concentrations of high- and low-affinity sites. The model further shows that for each class of low- and high-affinity sites there exists a variety of corresponding Cd surface complex structure, depending on the model crystal faces on which the complexes develop. Generally, high-affinity surface structures have surface coordinations of 3 and 4, as compared to 1 and 2 for low-affinity surface structures.

Design Process Control for Improved Surface Finish of Metal Additive Manufactured Parts of Complex Build Geometry

Directory of Open Access Journals (Sweden)

Mikdam Jamal

2017-12-01

Full Text Available Metal additive manufacturing (AM is increasingly used to create complex 3D components at near net shape. However, the surface finish (SF of the metal AM part is uneven, with surface roughness being variable over the facets of the design. Standard post-processing methods such as grinding and linishing often meet with major challenges in finishing parts of complex shape. This paper reports on research that demonstrated that mass finishing (MF processes are able to deliver high-quality surface finishes (Ra and Sa on AM-generated parts of a relatively complex geometry (both internal features and external facets under select conditions. Four processes were studied in this work: stream finishing, high-energy (HE centrifuge, drag finishing and disc finishing. Optimisation of the drag finishing process was then studied using a structured design of experiments (DOE. The effects of a range of finishing parameters were evaluated and optimal parameters and conditions were determined. The study established that the proposed method can be successfully applied in drag finishing to optimise the surface roughness in an industrial application and that it is an economical way of obtaining the maximum amount of information in a short period of time with a small number of tests. The study has also provided an important step in helping understand the requirements of MF to deliver AM-generated parts to a target quality finish and cycle time.

Toward a new system approach of complexity in geomorphology

Science.gov (United States)

Masson, E.

2012-04-01

Since three decades the conceptual vision of catchment and fluvial geomorphology is strongly based on the "fluvial system" (S. A. Schumm, 1977) and the "river continuum system" (R. L. Vannote et al., 1980) concepts that can be embedded in a classical physical "four dimensions system" (C. Amoros and G.-E. Petts, 1993). Catchment and network properties, sediment and water budgets and their time-space variations are playing a major role in this geomorpho-ecological approach of hydro-geomorphosystems in which human impacts are often considered as negative externalities. The European Water Framework Directive (i.e. WFD, Directive 2000/60/EC) and its objective of good environmental status is addressing the question of fluvial/catchment/landscape geomorphology and its integration into IWRM in such a sustainable way that deeply brings back society and social sciences into the water system analysis. The DPSIR methodology can be seen as an attempt to cope with the analysis of unsustainable consequences of society's water-sediment-landscape uses, environmental pressures and their consequences on complex fluvial dynamics. Although more and more scientific fields are engaged in this WFD objective there's still a lack of a global theory that could integrate geomorphology into the multi-disciplinary brainstorming discussion about sustainable use of water resources. Our proposition is to promote and discuss a trans-disciplinary approach of catchments and fluvial networks in which concepts can be broadly shared across scientific communities. The objective is to define a framework for thinking and analyzing geomorphological issues within a whole "Environmental and Social System" (i.e. ESS, E. Masson 2010) with a common set of concepts and "meta-concepts" that could be declined and adapted in any scientific field for any purpose connected with geomorphology. We assume that geomorphological research can benefit from a six dynamic dimensions system approach based on structures

A comprehensive approach to identify dominant controls of the behavior of a land surface-hydrology model across various hydroclimatic conditions

Science.gov (United States)

Haghnegahdar, Amin; Elshamy, Mohamed; Yassin, Fuad; Razavi, Saman; Wheater, Howard; Pietroniro, Al

2017-04-01

Complex physically-based environmental models are being increasingly used as the primary tool for watershed planning and management due to advances in computation power and data acquisition. Model sensitivity analysis plays a crucial role in understanding the behavior of these complex models and improving their performance. Due to the non-linearity and interactions within these complex models, Global sensitivity analysis (GSA) techniques should be adopted to provide a comprehensive understanding of model behavior and identify its dominant controls. In this study we adopt a multi-basin multi-criteria GSA approach to systematically assess the behavior of the Modélisation Environmentale-Surface et Hydrologie (MESH) across various hydroclimatic conditions in Canada including areas in the Great Lakes Basin, Mackenzie River Basin, and South Saskatchewan River Basin. MESH is a semi-distributed physically-based coupled land surface-hydrology modelling system developed by Environment and Climate Change Canada (ECCC) for various water resources management purposes in Canada. We use a novel method, called Variogram Analysis of Response Surfaces (VARS), to perform sensitivity analysis. VARS is a variogram-based GSA technique that can efficiently provide a spectrum of sensitivity information across a range of scales within the parameter space. We use multiple metrics to identify dominant controls of model response (e.g. streamflow) to model parameters under various conditions such as high flows, low flows, and flow volume. We also investigate the influence of initial conditions on model behavior as part of this study. Our preliminary results suggest that this type of GSA can significantly help with estimating model parameters, decreasing calibration computational burden, and reducing prediction uncertainty.

An efficient hybrid technique in RCS predictions of complex targets at high frequencies

Science.gov (United States)

Algar, María-Jesús; Lozano, Lorena; Moreno, Javier; González, Iván; Cátedra, Felipe

2017-09-01

Most computer codes in Radar Cross Section (RCS) prediction use Physical Optics (PO) and Physical theory of Diffraction (PTD) combined with Geometrical Optics (GO) and Geometrical Theory of Diffraction (GTD). The latter approaches are computationally cheaper and much more accurate for curved surfaces, but not applicable for the computation of the RCS of all surfaces of a complex object due to the presence of caustic problems in the analysis of concave surfaces or flat surfaces in the far field. The main contribution of this paper is the development of a hybrid method based on a new combination of two asymptotic techniques: GTD and PO, considering the advantages and avoiding the disadvantages of each of them. A very efficient and accurate method to analyze the RCS of complex structures at high frequencies is obtained with the new combination. The proposed new method has been validated comparing RCS results obtained for some simple cases using the proposed approach and RCS using the rigorous technique of Method of Moments (MoM). Some complex cases have been examined at high frequencies contrasting the results with PO. This study shows the accuracy and the efficiency of the hybrid method and its suitability for the computation of the RCS at really large and complex targets at high frequencies.

Towards socio-material approaches in simulation-based education: lessons from complexity theory.

Science.gov (United States)

Fenwick, Tara; Dahlgren, Madeleine Abrandt

2015-04-01

Review studies of simulation-based education (SBE) consistently point out that theory-driven research is lacking. The literature to date is dominated by discourses of fidelity and authenticity - creating the 'real' - with a strong focus on the developing of clinical procedural skills. Little of this writing incorporates the theory and research proliferating in professional studies more broadly, which show how professional learning is embodied, relational and situated in social - material relations. A key concern for medical educators concerns how to better prepare students for the unpredictable and dynamic ambiguity of professional practice; this has stimulated the movement towards socio-material theories in education that address precisely this question. Among the various socio-material theories that are informing new developments in professional education, complexity theory has been of particular importance for medical educators interested in updating current practices. This paper outlines key elements of complexity theory, illustrated with examples from empirical study, to argue its particular relevance for improving SBE. Complexity theory can make visible important material dynamics, and their problematic consequences, that are not often noticed in simulated experiences in medical training. It also offers conceptual tools that can be put to practical use. This paper focuses on concepts of emergence, attunement, disturbance and experimentation. These suggest useful new approaches for designing simulated settings and scenarios, and for effective pedagogies before, during and following simulation sessions. Socio-material approaches such as complexity theory are spreading through research and practice in many aspects of professional education across disciplines. Here, we argue for the transformative potential of complexity theory in medical education using simulation as our focus. Complexity tools open questions about the socio-material contradictions inherent in

Calculation of Complexity Costs – An Approach for Rationalizing a Product Program

DEFF Research Database (Denmark)

Hansen, Christian Lindschou; Mortensen, Niels Henrik; Hvam, Lars

2012-01-01

This paper proposes an operational method for rationalizing a product program based on the calculation of complexity costs. The method takes its starting point in the calculation of complexity costs on a product program level. This is done throughout the value chain ranging from component invento...... of a product program. These findings represent an improved decision basis for the planning of reactive and proactive initiatives of rationalizing a product program.......This paper proposes an operational method for rationalizing a product program based on the calculation of complexity costs. The method takes its starting point in the calculation of complexity costs on a product program level. This is done throughout the value chain ranging from component...... inventories at the factory sites, all the way to the distribution of finished goods from distribution centers to the customers. The method proposes a step-wise approach including the analysis, quantification and allocation of product program complexity costs by the means of identifying of a number...

Urban pavement surface temperature. Comparison of numerical and statistical approach

Science.gov (United States)

Marchetti, Mario; Khalifa, Abderrahmen; Bues, Michel; Bouilloud, Ludovic; Martin, Eric; Chancibaut, Katia

2015-04-01

The forecast of pavement surface temperature is very specific in the context of urban winter maintenance. to manage snow plowing and salting of roads. Such forecast mainly relies on numerical models based on a description of the energy balance between the atmosphere, the buildings and the pavement, with a canyon configuration. Nevertheless, there is a specific need in the physical description and the numerical implementation of the traffic in the energy flux balance. This traffic was originally considered as a constant. Many changes were performed in a numerical model to describe as accurately as possible the traffic effects on this urban energy balance, such as tires friction, pavement-air exchange coefficient, and infrared flux neat balance. Some experiments based on infrared thermography and radiometry were then conducted to quantify the effect fo traffic on urban pavement surface. Based on meteorological data, corresponding pavement temperature forecast were calculated and were compared with fiels measurements. Results indicated a good agreement between the forecast from the numerical model based on this energy balance approach. A complementary forecast approach based on principal component analysis (PCA) and partial least-square regression (PLS) was also developed, with data from thermal mapping usng infrared radiometry. The forecast of pavement surface temperature with air temperature was obtained in the specific case of urban configurtation, and considering traffic into measurements used for the statistical analysis. A comparison between results from the numerical model based on energy balance, and PCA/PLS was then conducted, indicating the advantages and limits of each approach.

Application of NASA management approach to solve complex problems on earth

Science.gov (United States)

Potate, J. S.

1972-01-01

The application of NASA management approach to solving complex problems on earth is discussed. The management of the Apollo program is presented as an example of effective management techniques. Four key elements of effective management are analyzed. Photographs of the Cape Kennedy launch sites and supporting equipment are included to support the discussions.

Adaptation, interaction and urgency : a complex evolutionary economic geography approach to leisure

NARCIS (Netherlands)

Meekes, Jasper F.; Buda, Dorina M.; de Roo, Gert

2017-01-01

Local and regional governments in western European peripheral areas aim to spur leisure-led regional development. We explore planning for leisure by applying an evolutionary economic geography (EEG) approach from a complexity perspective. We identify conditions which enable and constrain leisure

Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles

International Nuclear Information System (INIS)

Uzun, Lokman; Uzek, Recep; Şenel, Serap; Say, Ridvan; Denizli, Adil

2013-01-01

In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Highlights: • Lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles • Direct incorporation of the fluorescent complex into polymeric backbone. • Imprinting by assistance of cupric ion coordination into nanoparticles • Evaluation of the chiral biorecognition ability of nanoparticles • Simultaneous selective separation and fluorescent monitoring

Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Uzun, Lokman, E-mail: lokman@hacettepe.edu.tr [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey); Uzek, Recep; Şenel, Serap [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey); Say, Ridvan [Anadolu University, Department of Chemistry, 26470, Eskisehir (Turkey); Denizli, Adil [Hacettepe University, Department of Chemistry, 06381, Ankara (Turkey)

2013-08-01

In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Highlights: • Lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles • Direct incorporation of the fluorescent complex into polymeric backbone. • Imprinting by assistance of cupric ion coordination into nanoparticles • Evaluation of the chiral biorecognition ability of nanoparticles • Simultaneous selective separation and fluorescent monitoring.

Experimentation on accuracy of non functional requirement prioritization approaches for different complexity projects

OpenAIRE

Raj Kumar Chopra; Varun Gupta; Durg Singh Chauhan

2016-01-01

Non functional requirements must be selected for implementation together with functional requirements to enhance the success of software projects. Three approaches exist for performing the prioritization of non functional requirements using the suitable prioritization technique. This paper performs experimentation on three different complexity versions of the industrial software project using cost-value prioritization technique employing three approaches. Experimentation is conducted to analy...

Introduction to complex plasmas

International Nuclear Information System (INIS)

Bonitz, Michael; Ludwig, Patrick; Horing, Norman

2010-01-01

Complex plasmas differ from traditional plasmas in many ways: these are low-temperature high pressure systems containing nanometer to micrometer size particles which may be highly charged and strongly interacting. The particles may be chemically reacting or be in contact with solid surfaces, and the electrons may show quantum behaviour. These interesting properties have led to many applications of complex plasmas in technology, medicine and science. Yet complex plasmas are extremely complicated, both experimentally and theoretically, and require a variety of new approaches which go beyond standard plasma physics courses. This book fills this gap presenting an introduction to theory, experiment and computer simulation in this field. Based on tutorial lectures at a very successful recent Summer Institute, the presentation is ideally suited for graduate students, plasma physicists and experienced undergraduates. (orig.)

Introduction to Complex Plasmas

CERN Document Server

Bonitz, Michael; Ludwig, Patrick

2010-01-01

Complex plasmas differ from traditional plasmas in many ways: these are low-temperature high pressure systems containing nanometer to micrometer size particles which may be highly charged and strongly interacting. The particles may be chemically reacting or be in contact with solid surfaces, and the electrons may show quantum behaviour. These interesting properties have led to many applications of complex plasmas in technology, medicine and science. Yet complex plasmas are extremely complicated, both experimentally and theoretically, and require a variety of new approaches which go beyond standard plasma physics courses. This book fills this gap presenting an introduction to theory, experiment and computer simulation in this field. Based on tutorial lectures at a very successful recent Summer Institute, the presentation is ideally suited for graduate students, plasma physicists and experienced undergraduates.

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 ...

Towards electromechanical computation: An alternative approach to realize complex logic circuits

KAUST Repository

Hafiz, Md Abdullah Al; Kosuru, Lakshmoji; Younis, Mohammad I.

2016-01-01

Electromechanical computing based on micro/nano resonators has recently attracted significant attention. However, full implementation of this technology has been hindered by the difficulty in realizing complex logic circuits. We report here an alternative approach to realize complex logic circuits based on multiple MEMS resonators. As case studies, we report the construction of a single-bit binary comparator, a single-bit 4-to-2 encoder, and parallel XOR/XNOR and AND/NOT logic gates. Toward this, several microresonators are electrically connected and their resonance frequencies are tuned through an electrothermal modulation scheme. The microresonators operating in the linear regime do not require large excitation forces, and work at room temperature and at modest air pressure. This study demonstrates that by reconfiguring the same basic building block, tunable resonator, several essential complex logic functions can be achieved.

Towards electromechanical computation: An alternative approach to realize complex logic circuits

KAUST Repository

Hafiz, M. A. A.

2016-08-18

Electromechanical computing based on micro/nano resonators has recently attracted significant attention. However, full implementation of this technology has been hindered by the difficulty in realizing complex logic circuits. We report here an alternative approach to realize complex logic circuits based on multiple MEMS resonators. As case studies, we report the construction of a single-bit binary comparator, a single-bit 4-to-2 encoder, and parallel XOR/XNOR and AND/NOT logic gates. Toward this, several microresonators are electrically connected and their resonance frequencies are tuned through an electrothermal modulation scheme. The microresonators operating in the linear regime do not require large excitation forces, and work at room temperature and at modest air pressure. This study demonstrates that by reconfiguring the same basic building block, tunable resonator, several essential complex logic functions can be achieved.

A multi-disciplinary approach to study coastal complex landslides: the case of Torino di Sangro (Central Italy)

Science.gov (United States)

Sciarra, Marco; Carabba, Luigi; Urbano, Tullio; Calista, Monia

2016-04-01

This work illustrates the studies carried out on a complex landslide phenomenon between the Sangro and Osento River's mouths, near Torino di Sangro village in Southern Abruzzo Region (Italy). Historical activity of this landslide is well-documented since 1916; the activation/reactivation of the movements caused several interruptions of a national railway and the damage of few houses. The Torino di Sangro case study can be regarded as representative of many large landslides distributed along the central Adriatic coast (e.g., Ancona, Ortona, Vasto and Petacciato Landslides) that affect densely populated urban areas with a large amount of man-made infrastructure. The main controlling factors of these large and deep-seated landslides are still debated. From the geological and geomorphological viewpoint, the central Adriatic coast is characterized by a low-relief landscape (mesa) carved on clay-sandstone-conglomerate bedrock belonging to the Upper Pliocene - Lower Pleistocene marine deposits and locally to the Middle Pleistocene marine to continental transitional deposits. This high coast is widely affected by slope instability (rock falls, rotational, complex and shallow landslides) on both active and inactive sea cliffs, the first being mainly affected by wave-cut erosion and the latter influenced by heavy rainfall and changes of pore pressure. The main landslide has the typical characteristics of a deep-seated gravitation deformation. The landslide study was based on a multidisciplinary approach including: 1) definition and GIS mapping of geology and geomorphology factors (slope, aspect, topographic curvature, bedrock lithology, near-surface deposits, deposit thickness and land use), by means of DTM processing, multi-temporal analysis, and large-scale geomorphological field survey; 2) monitoring system in the landslide; 3) application of empiric models for the analysis of unstable sandstone-conglomerate escarpments; 4) slope stability analysis performed using a

Chiral recognition of proteins having L-histidine residues on the surface with lanthanide ion complex incorporated-molecularly imprinted fluorescent nanoparticles.

Science.gov (United States)

Uzun, Lokman; Uzek, Recep; Senel, Serap; Say, Ridvan; Denizli, Adil

2013-08-01

In this study, lanthanide ion complex incorporated molecularly imprinted fluorescent nanoparticles were synthesized. A combination of three novel approaches was applied for the purpose. First, lanthanide ions [Terbium(III)] were complexed with N-methacryloyl-L-histidine (MAH), polymerizable derivative of L-histidine amino acid, in order to incorporate the complex directly into the polymeric backbone. At the second stage, L-histidine molecules imprinted nanoparticles were utilized instead of whole protein imprinting in order to avoid whole drawbacks such as fragility, complexity, denaturation tendency, and conformation dependency. At the third stage following the first two steps mentioned above, imprinted L-histidine was coordinated with cupric ions [Cu(II)] to conduct the study under mild conditions. Then, molecularly imprinted fluorescent nanoparticles synthesized were used for L-histidine adsorption from aqueous solution to optimize conditions for adsorption and fluorimetric detection. Finally, usability of nanoparticles was investigated for chiral biorecognition using stereoisomer, D-histidine, racemic mixture, D,L-histidine, proteins with surface L-histidine residue, lysozyme, cytochrome C, or without ribonuclease A. The results revealed that the proposed polymerization strategy could make significant contribution to the solution of chronic problems of fluorescent component introduction into polymers. Additionally, the fluorescent nanoparticles reported here could be used for selective separation and fluorescent monitoring purposes. Copyright © 2013 Elsevier B.V. All rights reserved.

Stability of nano-metric colloidal dispersions of titanium: effect of surface complexation

International Nuclear Information System (INIS)

Peyre, Veronique

1996-01-01

This research thesis reports the study of the adsorption of small organic molecules at the surface of nano-particles of mineral oxides (zirconia), and of its effects on the stability of the colloidal dispersion. Adsorption has been quantified by adsorption isotherms and surface titrations. Processes and mechanisms are thus discussed with respect to pH. The influence of various protecting molecules (acetyl acetone, but also acetic acid, citric acid and diethanolamine) has been studied, and notably highlighted the role of the outer face of the complexing agent in the assessment of reactions between particles which govern the compression and re-dispersability properties of protected dispersions. This study is performed by osmotic pressure measurements and by X-ray diffusion at small angles, completed by statistical mechanics calculations [fr

Uncertainty Quantification for Complex RF-structures Using the State-space Concatenation Approach

CERN Document Server

Heller, Johann; Schmidt, Christian; Van Rienen, Ursula

2015-01-01

as well as to employ robust optimizations, a so-called uncertainty quantification (UQ) is applied. For large and complex structures such computations are heavily demanding and cannot be carried out using standard brute-force approaches. In this paper, we propose a combination of established techniques to perform UQ for long and complex structures, where the uncertainty is located only in parts of the structure. As exemplary structure, we investigate the third-harmonic cavity, which is being used at the FLASH accelerator at DESY, assuming an uncertain...

Theory of Change: a theory-driven approach to enhance the Medical Research Council's framework for complex interventions.

Science.gov (United States)

De Silva, Mary J; Breuer, Erica; Lee, Lucy; Asher, Laura; Chowdhary, Neerja; Lund, Crick; Patel, Vikram

2014-07-05

The Medical Research Councils' framework for complex interventions has been criticized for not including theory-driven approaches to evaluation. Although the framework does include broad guidance on the use of theory, it contains little practical guidance for implementers and there have been calls to develop a more comprehensive approach. A prospective, theory-driven process of intervention design and evaluation is required to develop complex healthcare interventions which are more likely to be effective, sustainable and scalable. We propose a theory-driven approach to the design and evaluation of complex interventions by adapting and integrating a programmatic design and evaluation tool, Theory of Change (ToC), into the MRC framework for complex interventions. We provide a guide to what ToC is, how to construct one, and how to integrate its use into research projects seeking to design, implement and evaluate complex interventions using the MRC framework. We test this approach by using ToC within two randomized controlled trials and one non-randomized evaluation of complex interventions. Our application of ToC in three research projects has shown that ToC can strengthen key stages of the MRC framework. It can aid the development of interventions by providing a framework for enhanced stakeholder engagement and by explicitly designing an intervention that is embedded in the local context. For the feasibility and piloting stage, ToC enables the systematic identification of knowledge gaps to generate research questions that strengthen intervention design. ToC may improve the evaluation of interventions by providing a comprehensive set of indicators to evaluate all stages of the causal pathway through which an intervention achieves impact, combining evaluations of intervention effectiveness with detailed process evaluations into one theoretical framework. Incorporating a ToC approach into the MRC framework holds promise for improving the design and evaluation of complex

Theory of Change: a theory-driven approach to enhance the Medical Research Council's framework for complex interventions

Science.gov (United States)

2014-01-01

Background The Medical Research Councils’ framework for complex interventions has been criticized for not including theory-driven approaches to evaluation. Although the framework does include broad guidance on the use of theory, it contains little practical guidance for implementers and there have been calls to develop a more comprehensive approach. A prospective, theory-driven process of intervention design and evaluation is required to develop complex healthcare interventions which are more likely to be effective, sustainable and scalable. Methods We propose a theory-driven approach to the design and evaluation of complex interventions by adapting and integrating a programmatic design and evaluation tool, Theory of Change (ToC), into the MRC framework for complex interventions. We provide a guide to what ToC is, how to construct one, and how to integrate its use into research projects seeking to design, implement and evaluate complex interventions using the MRC framework. We test this approach by using ToC within two randomized controlled trials and one non-randomized evaluation of complex interventions. Results Our application of ToC in three research projects has shown that ToC can strengthen key stages of the MRC framework. It can aid the development of interventions by providing a framework for enhanced stakeholder engagement and by explicitly designing an intervention that is embedded in the local context. For the feasibility and piloting stage, ToC enables the systematic identification of knowledge gaps to generate research questions that strengthen intervention design. ToC may improve the evaluation of interventions by providing a comprehensive set of indicators to evaluate all stages of the causal pathway through which an intervention achieves impact, combining evaluations of intervention effectiveness with detailed process evaluations into one theoretical framework. Conclusions Incorporating a ToC approach into the MRC framework holds promise for

A simple approach to measure the surface resistivity of insulating materials

DEFF Research Database (Denmark)

Yang, Zhenyu; Wang, Qian

2011-01-01

A simple approach for measuring high surface resistivity of insulating materials using standard laboratory equipments is proposed. The developed system consists of a DC power transformer, a concentric ring probe assembly and a digital multi-meter. The DC power transformer can provide either 500V ...... for different materials, source voltages, and serially connected resistors. The testing results showed that the developed system and methods can provide a reasonably accurate measurement of surface resistivity of insulating materials in a robust and economic manner.......A simple approach for measuring high surface resistivity of insulating materials using standard laboratory equipments is proposed. The developed system consists of a DC power transformer, a concentric ring probe assembly and a digital multi-meter. The DC power transformer can provide either 500V...... or 250V DC signal. The probe assembly is constructed according to Danish Standard (DS/EN 1149-1:2006). The multi-meter (Agilent 3440 1A 6½) is used to measure the micro voltage over a known resistor which is serially connected with electrodes in the probe assembly. In order to obtain reliable...

Simplified Approach to Predicting Rough Surface Transition

Science.gov (United States)

Boyle, Robert J.; Stripf, Matthias

2009-01-01

Turbine vane heat transfer predictions are given for smooth and rough vanes where the experimental data show transition moving forward on the vane as the surface roughness physical height increases. Consiste nt with smooth vane heat transfer, the transition moves forward for a fixed roughness height as the Reynolds number increases. Comparison s are presented with published experimental data. Some of the data ar e for a regular roughness geometry with a range of roughness heights, Reynolds numbers, and inlet turbulence intensities. The approach ta ken in this analysis is to treat the roughness in a statistical sense , consistent with what would be obtained from blades measured after e xposure to actual engine environments. An approach is given to determ ine the equivalent sand grain roughness from the statistics of the re gular geometry. This approach is guided by the experimental data. A roughness transition criterion is developed, and comparisons are made with experimental data over the entire range of experimental test co nditions. Additional comparisons are made with experimental heat tran sfer data, where the roughness geometries are both regular as well a s statistical. Using the developed analysis, heat transfer calculatio ns are presented for the second stage vane of a high pressure turbine at hypothetical engine conditions.

The RSV F and G glycoproteins interact to form a complex on the surface of infected cells

International Nuclear Information System (INIS)

Low, Kit-Wei; Tan, Timothy; Ng, Ken; Tan, Boon-Huan; Sugrue, Richard J.

2008-01-01

In this study, the interaction between the respiratory syncytial virus (RSV) fusion (F) protein, attachment (G) protein, and small hydrophobic (SH) proteins was examined. Immunoprecipitation analysis suggested that the F and G proteins exist as a protein complex on the surface of RSV-infected cells, and this conclusion was supported by ultracentrifugation analysis that demonstrated co-migration of surface-expressed F and G proteins. Although our analysis provided evidence for an interaction between the G and SH proteins, no evidence was obtained for a single protein complex involving all three of the virus proteins. These data suggest the existence of multiple virus glycoprotein complexes within the RSV envelope. Although the stimulus that drives RSV-mediated membrane fusion is unknown, the association between the G and F proteins suggest an indirect role for the G protein in this process

New insights on the structure of the picloram-montmorillonite surface complexes.

Science.gov (United States)

Marco-Brown, Jose L; Trinelli, María Alcira; Gaigneaux, Eric M; Sánchez, Rosa M Torres; Afonso, María dos Santos

2015-04-15

The environmental mobility and bioavailability of Picloram (PCM) are determined by the amine and carboxylate chemical groups interaction with the soils mineral phases. Clay particles, such as montmorillonite (Mt), and the pH value of the media could play an important role in adsorption processes. Thus, the study of the role of soil components other than organic matter deserves further investigation for a more accurate assessment of the risk of groundwater contamination. Samples with PCM adsorbed on Mt dispersions were prepared at pH 3-9. Subsequently, the dispersions were separated, washed, centrifuged and stored at room temperature. Picloram (PCM) herbicide interaction with surface groups of montmorillonite (Mt) was studied using XRD, DTA, FTIR and XPS techniques. The entrance of PCM into the Mt basal space, in two different arrangements, perpendicular and planar, is proposed and the final arrangement depends on PCM concentration. The interaction of PCM with Mt surface sites through the nitrogen of the pyridine ring and carboxylic group of PCM, forming bidentate and bridge inner-sphere complexes was confirmed by FTIR and XPS analysis. The acidity constant of the PCM adsorbed on the Mt surface was calculated. Copyright © 2014 Elsevier Inc. All rights reserved.

New Approach for Nuclear Safety and Regulation - Application of Complexity Theory and System Dynamics

International Nuclear Information System (INIS)

Choi, Kwang Sik; Choi, Young Sung; Han, Kyu Hyun; Kim, Do Hyoung

2007-01-01

The methodology being used today for assuring nuclear safety is based on analytic approaches. In the 21st century, holistic approaches are increasingly used over traditional analytic method that is based on reductionism. Presently, it leads to interest in complexity theory or system dynamics. In this paper, we review global academic trends, social environments, concept of nuclear safety and regulatory frameworks for nuclear safety. We propose a new safety paradigm and also regulatory approach using holistic approach and system dynamics now in fashion

Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

Energy Technology Data Exchange (ETDEWEB)

Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

2015-11-14

The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

Assessing vocal performance in complex birdsong: a novel approach.

Science.gov (United States)

Geberzahn, Nicole; Aubin, Thierry

2014-08-06

Vocal performance refers to the ability to produce vocal signals close to physical limits. Such motor skills can be used by conspecifics to assess a signaller's competitive potential. For example it is difficult for birds to produce repeated syllables both rapidly and with a broad frequency bandwidth. Deviation from an upper-bound regression of frequency bandwidth on trill rate has been widely used to assess vocal performance. This approach is, however, only applicable to simple trilled songs, and even then may be affected by differences in syllable complexity. Using skylarks (Alauda arvensis) as a birdsong model with a very complex song structure, we detected another performance trade-off: minimum gap duration between syllables was longer when the frequency ratio between the end of one syllable and the start of the next syllable (inter-syllable frequency shift) was large. This allowed us to apply a novel measure of vocal performance ¿ vocal gap deviation: the deviation from a lower-bound regression of gap duration on inter-syllable frequency shift. We show that skylarks increase vocal performance in an aggressive context suggesting that this trait might serve as a signal for competitive potential. We suggest using vocal gap deviation in future studies to assess vocal performance in songbird species with complex structure.

Covalent attachment of pyridine-type molecules to glassy carbon surfaces by electrochemical reduction of in situ generated diazonium salts. Formation of ruthenium complexes on ligand-modified surfaces

Energy Technology Data Exchange (ETDEWEB)

Yesildag, Ali [Department of Chemistry, Faculty of Sciences, Atatuerk University, 25240 Erzurum (Turkey); Ekinci, Duygu, E-mail: dekin@atauni.edu.t [Department of Chemistry, Faculty of Sciences, Atatuerk University, 25240 Erzurum (Turkey)

2010-09-30

In this study, pyridine, quinoline and phenanthroline molecules were covalently bonded to glassy carbon (GC) electrode surfaces for the first time using the diazonium modification method. Then, the complexation ability of the modified films with ruthenium metal cations was investigated. The derivatization of GC surfaces with heteroaromatic molecules was achieved by electrochemical reduction of the corresponding in situ generated diazonium salts. X-ray photoelectron spectroscopy (XPS) was used to confirm the attachment of heteroaromatic molecules to the GC surfaces and to determine the surface concentration of the films. The barrier properties of the modified GC electrodes were studied in the presence of redox probes such as Fe(CN){sub 6}{sup 3-} and Ru(NH{sub 3}){sub 6}{sup 3+} by cyclic voltammetry. Additionally, the presence of the resulting organometallic films on the surfaces was verified by XPS after the chemical transformation of the characterized ligand films to the ruthenium complex films. The electrochemical behavior of these films in acetonitrile solution was investigated using voltammetric methods, and the surface coverage of the organometallic films was determined from the reversible metal-based Ru(II)/Ru(III) oxidation waves.

Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions.

Science.gov (United States)

Duong, Minh V; Nguyen, Hieu T; Mai, Tam V-T; Huynh, Lam K

2018-01-03

Master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperatures and pressures. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet., 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

The evolution model of Uppsala in light of the complex adaptive systems approach

Directory of Open Access Journals (Sweden)

Rennaly Alves da Silva

2013-11-01

Full Text Available The behavioral approach to the internationalization of companies explains that the movements toward external markets occur in accordance with the increasing commitment of resources to mitigate the effects of uncertainty and reduce the perception of risk. Evidence indicates that the theories and practices developed in the domestic market may not be able to explain the reality of companies that operate in international markets. Thus, the Paradigm of Complexity presents itself as a comprehensive alternative to realize the relationships within organizations and markets. Accordingly, the aim of this theoretical paper is to analyze the evolution of the Uppsala Model between years 1975 and 2010 with the understanding of the companies in the process of internationalization as Complex Adaptive Systems, in accordance with the Model Kelly and Allison (1998. Four propositions are presented that show the links between the approaches. The most surprising is the perception that the conceptual evolution of the Uppsala Model seems to accompany the evolution of complexity levels, presented in Model Kelly and Allison.

New approaches in agent-based modeling of complex financial systems

Science.gov (United States)

Chen, Ting-Ting; Zheng, Bo; Li, Yan; Jiang, Xiong-Fei

2017-12-01

Agent-based modeling is a powerful simulation technique to understand the collective behavior and microscopic interaction in complex financial systems. Recently, the concept for determining the key parameters of agent-based models from empirical data instead of setting them artificially was suggested. We first review several agent-based models and the new approaches to determine the key model parameters from historical market data. Based on the agents' behaviors with heterogeneous personal preferences and interactions, these models are successful in explaining the microscopic origination of the temporal and spatial correlations of financial markets. We then present a novel paradigm combining big-data analysis with agent-based modeling. Specifically, from internet query and stock market data, we extract the information driving forces and develop an agent-based model to simulate the dynamic behaviors of complex financial systems.

Nested 1D-2D approach for urban surface flood modeling

Science.gov (United States)

Murla, Damian; Willems, Patrick

2015-04-01

Floods in urban areas as a consequence of sewer capacity exceedance receive increased attention because of trends in urbanization (increased population density and impermeability of the surface) and climate change. Despite the strong recent developments in numerical modeling of water systems, urban surface flood modeling is still a major challenge. Whereas very advanced and accurate flood modeling systems are in place and operation by many river authorities in support of flood management along rivers, this is not yet the case in urban water management. Reasons include the small scale of the urban inundation processes, the need to have very high resolution topographical information available, and the huge computational demands. Urban drainage related inundation modeling requires a 1D full hydrodynamic model of the sewer network to be coupled with a 2D surface flood model. To reduce the computational times, 0D (flood cones), 1D/quasi-2D surface flood modeling approaches have been developed and applied in some case studies. In this research, a nested 1D/2D hydraulic model has been developed for an urban catchment at the city of Gent (Belgium), linking the underground sewer (minor system) with the overland surface (major system). For the overland surface flood modelling, comparison was made of 0D, 1D/quasi-2D and full 2D approaches. The approaches are advanced by considering nested 1D-2D approaches, including infiltration in the green city areas, and allowing the effects of surface storm water storage to be simulated. An optimal nested combination of three different mesh resolutions was identified; based on a compromise between precision and simulation time for further real-time flood forecasting, warning and control applications. Main streets as mesh zones together with buildings as void regions constitute one of these mesh resolution (3.75m2 - 15m2); they have been included since they channel most of the flood water from the manholes and they improve the accuracy of

ASYMPTOTICAL CALCULATION OF ELECTROMAGNETIC WAVES SCATTERED FROM A DIELECTRIC COATED CYLINDRICAL SURFACE WITH PHYSICAL OPTICS APPROACH

Directory of Open Access Journals (Sweden)

Uğur YALÇIN

2004-02-01

Full Text Available In this study, quasi-optical scattering of finite source electromagnetic waves from a dielectric coated cylindrical surface is analysed with Physical Optics (PO approach. A linear electrical current source is chosen as the finite source. Reflection coefficient of the cylindrical surface is derived by using Geometrical Theory of Diffraction (GTD. Then, with the help of this coefficient, fields scattered from the surface are obtained. These field expressions are used in PO approach and surface scattering integral is determined. Evaluating this integral asymptotically, fields reflected from the surface and surface divergence coefficient are calculated. Finally, results obtained in this study are evaluated numerically and effects of the surface impedance to scattered fields are analysed. The time factor is taken as j te? in this study.

Spin crossover in Fe(phen)2(NCS)2 complexes on metallic surfaces

Science.gov (United States)

Gruber, Manuel; Miyamachi, Toshio; Davesne, Vincent; Bowen, Martin; Boukari, Samy; Wulfhekel, Wulf; Alouani, Mebarek; Beaurepaire, Eric

2017-03-01

In this review, we give an overview on the spin crossover of Fe(phen)2(NCS)2 complexes adsorbed on Cu(100), Cu2N/Cu(100), Cu(111), Co/Cu(111), Co(100), Au(100), and Au(111) surfaces. Depending on the strength of the interaction of the molecules with the substrates, the spin crossover behavior can be drastically changed. Molecules in direct contact with non-magnetic metallic surfaces coexist in both the high- and low-spin states but cannot be switched between the two. Our analysis shows that this is due to a strong interaction with the substrate in the form of a chemisorption that dictates the spin state of the molecules through its adsorption geometry. Upon reducing the interaction to the surface either by adding a second molecular layer or inserting an insulating thin film of Cu2N, the spin crossover behavior is restored and molecules can be switched between the two states with the help of scanning tunneling microscopy. Especially on Cu2N, the two states of single molecules are stable at low temperature and thus allow the realization of a molecular memory. Similarly, the molecules decoupled from metallic substrates in the second or higher layers display thermally driven spin crossover as has been revealed by X-ray absorption spectroscopy. Finally, we discuss the situation when the complex is brought into contact with a ferromagnetic substrate. This leads to a strong exchange coupling between the Fe spin in the high-spin state and the magnetization of the substrate as deduced from spin-polarized scanning tunneling spectroscopy and ab initio calculation.

An in situ vapour phase hydrothermal surface doping approach for fabrication of high performance Co3O4 electrocatalysts with an exceptionally high S-doped active surface.

Science.gov (United States)

Tan, Zhijin; Liu, Porun; Zhang, Haimin; Wang, Yun; Al-Mamun, Mohammad; Yang, Hua Gui; Wang, Dan; Tang, Zhiyong; Zhao, Huijun

2015-04-04

A facile in situ vapour phase hydrothermal (VPH) surface doping approach has been developed for fabrication of high performance S-doped Co3O4 electrocatalysts with an unprecedentedly high surface S content (>47%). The demonstrated VPH doping approach could be useful for enrichment of surface active sites for other metal oxide electrocatalysts.

A Complexity Approach to Evaluating National Scientific Systems through International Scientific Collaborations

Science.gov (United States)

Zelnio, Ryan J.

2013-01-01

This dissertation seeks to contribute to a fuller understanding of how international scientific collaboration has affected national scientific systems. It does this by developing three methodological approaches grounded in social complexity theory and applying them to the evaluation of national scientific systems. The first methodology identifies…

Chemical functionalization of crystalline silicon surface with complexes of type (M3 (Dpa) 4X2) for the development of electronic devices

International Nuclear Information System (INIS)

Sanchez Zamora, Maria Alejandra

2012-01-01

New surfaces on crystalline silicon (100) diamines have been developed. The diamines 4-aminopyridine, 4-aminomethylpyridine and 1,12-dodecildiame, and self-assembled surfaces Si-diamine-metallic complexes, with cooper (II) acetate and trimetal Cu 3 (dpa) 4 CI 2 were studied. These surfaces are characterized with X-ray photoelectron spectroscopy (XPS), chemical force microscopy (CFM), by contact angle and cyclic voltammetry (CV). The XPS has suggested the formation of diamines monolayers with covalent binding to crystalline silicon, and modification of these surfaces, with metal complexes by coordination chemistry. The CFM has confirmed that surfaces are modified with diamines and cooper (II) acetate, and that were determined different chemical forces according to the change. The contact angle has been suggested that the functionalized surface with 4-aminomethylpyridine has had similar basicity to 1,12-dodecildiame, and more than 4-aminopyridine. This implies that the coordination with metallics complexes is benefited with 4-aminopyridine, which in turn is reflected with electrochemical data. Cyclic voltammetry analysis have showed that silicon surfaces with 4-aminomethylpyridine and 4-aminopyridine with cooper (II) acetate and trimetal have been electrochemically active. Thus, the surfaces could to have interesting applications in molecular electronics. (author) [es

A New Approach to Bézier Surface Visualization by a Ray Tracing Method

OpenAIRE

Glazs, A; Sisojevs, A

2008-01-01

Problem of free – form surfaces visualization is actual in various areas of a science and engineering. One of mathematical models used for this purpose is the mathematical description of a Bézier surface. Classical methods of computer graphics based on polygonal models use only polygonal interpolation of a Bézier surface. Such approach inevitably leads to occurrence of an error and as a consequence – to discrepancy of an image.

Retrievals of Surface Air Temperature Using Multiple Satellite Data Combinations over Complex Terrain in the Korean Peninsula

Science.gov (United States)

Jang, K.; Won, M.; Yoon, S.; Lim, J.

2016-12-01

Surface air temperature (Tair) is a fundamental factor for terrestrial environments and plays a major role in the fields of applied meteorology, climatology, and ecology. The satellite remotely sensed data offers the opportunity to estimate Tair on the earth's surface with high spatial and temporal resolutions. The Moderate Resolution Imaging Spectroradiometer (MODIS) provides effective Tair retrievals although restricted to clear sky condition. MODIS Tair over complex terrain can result in significant retrieval errors due to the retrieval height mismatch to the elevation of local weather stations. In this study, we propose the methodology to estimate Tair over complex terrain for all sky conditions using multiple satellite data fusion based on the pixel-wise regression method. The combination of synergistic information from MODIS Tair and the brightness temperature (Tb) retrievals at 37 GHz frequency from the satellite microwave sensor were used for analysis. The air temperature lapse rate was applied to estimate the near-surface Tair considering the complex terrain such as mountainous regions. The retrieval results produced from this study showed a good agreement (RMSE Administration (KMA). The gaps in the MODIS Tair data due to cloud contamination were successfully filled using the proposed method which yielded similar accuracy as retrievals of clear sky. The results of this study indicate that the satellite data fusion can continuously produce Tair retrievals with reasonable accuracy and that the application of the temperature lapse rate can lead to improvement of the reliability over complex terrains such as the Korean Peninsula.

An evaluation of WRF's ability to reproduce the surface wind over complex terrain based on typical circulation patterns.

NARCIS (Netherlands)

Jiménez, P.A.; Dudhia, J.; González-Rouco, J.F.; Montávez, J.P.; Garcia-Bustamante, E.; Navarro, J.; Vilà-Guerau de Arellano, J.; Munoz-Roldán, A.

2013-01-01

[1] The performance of the Weather Research and Forecasting (WRF) model to reproduce the surface wind circulations over complex terrain is examined. The atmospheric evolution is simulated using two versions of the WRF model during an over 13¿year period (1992 to 2005) over a complex terrain region

Projective and superconformal structures on surfaces

International Nuclear Information System (INIS)

Harvey, W.J.

1990-01-01

Much attention has recently been given to the study of super Riemann surfaces. Detailed accounts of these objects and their infinitesimal deformation theory are referenced where they are fitted into the framework of complex supermanifolds, superconformal structures and graded sheaves. One difficulty, which seems even more of a barrier than in the case of classical deformations of Riemann surface structure, is the lack of a good global description of super-moduli spaces. In this note, we outline an approach which places the theory in the classical setting of projective structures on variable Riemann surfaces. We explain how to construct a distribution (family of vector subspaces) inside the holomorphic cotangent space to the moduli space M g of Riemann surfaces with genus g and furnished with a level-4 homology structure, such that the corresponding rank-(2g-2) complex vector bundle models the soul deformations of a family of super-Riemann surfaces. The keystone in this construction is the existence of holomorphic sections for the space of non-singular odd theta characteristics on C g the universal curve over M g . (author)

Resolving the chemical nature of nanodesigned silica surface obtained via a bottom-up approach.

Science.gov (United States)

Rahma, Hakim; Buffeteau, Thierry; Belin, Colette; Le Bourdon, Gwenaëlle; Degueil, Marie; Bennetau, Bernard; Vellutini, Luc; Heuzé, Karine

2013-08-14

The covalent grafting on silica surfaces of a functional dendritic organosilane coupling agent inserted, in a long alkyl chain monolayer, is described. In this paper, we show that depending on experimental parameters, particularly the solvent, it is possible to obtain a nanodesigned surface via a bottom-up approach. Thus, we succeed in the formation of both homogeneous dense monolayer and a heterogeneous dense monolayer, the latter being characterized by a nanosized volcano-type pattern (4-6 nm of height, 100 nm of width, and around 3 volcanos/μm(2)) randomly distributed over the surface. The dendritic attribute of the grafted silylated coupling agent affords enough anchoring sites to immobilize covalently functional gold nanoparticles (GNPs), coated with amino PEG polymer to resolve the chemical nature of the surfaces and especially the volcano type nanopattern structures of the heterogeneous monolayer. Thus, the versatile surface chemistry developed herein is particularly challenging as the nanodesign is straightforward achieved in a bottom-up approach without any specific lithography device.

A new approach to study cadmium complexes with oxalic acid in soil solution.

Science.gov (United States)

Dytrtová, Jana Jaklová; Jakl, Michal; Sestáková, Ivana; Zins, Emilie-Laure; Schröder, Detlef; Navrátil, Tomáš

2011-05-05

This study presents a new analytical approach for the determination of heavy metals complexed to low-molecular-weight-organic acids in soil solutions, which combines the sensitivity of differential pulse anodic stripping voltammetry (DPASV) with the molecular insight gained by electrospray ionization mass spectrometry (ESI-MS). The combination of these analytical methods allows the investigation of such complexes in complex matrixes. On the voltammograms of the soil solutions, in addition to the expected complexes of oxalic acid with cadmium and lead, respectively, also peaks belonging to mixed complexes of cadmium, lead, and oxalic acid (OAH(2)) were observed. In order to verify the possible formation of complexes with OAH(2), aqueous solutions of OAH(2) with traces of Cd(II) were investigated as model systems. Signals corresponding to several distinct molecular complexes between cadmium and oxalic acid were detected in the model solutions using negative-ion ESI-MS, which follow the general formula [Cd(n)(X,Y)((2n+1))](-), where n is the number of cadmium atoms, X=Cl(-), and Y=OAH(-). Some of these complexes were also identified in the ESI mass spectra taken from the soil solutions. Copyright © 2011 Elsevier B.V. All rights reserved.

A new approach to study cadmium complexes with oxalic acid in soil solution

International Nuclear Information System (INIS)

Jaklova Dytrtova, Jana; Jakl, Michal; Sestakova, Ivana; Zins, Emilie-Laure; Schroeder, Detlef; Navratil, Tomas

2011-01-01

This study presents a new analytical approach for the determination of heavy metals complexed to low-molecular-weight-organic acids in soil solutions, which combines the sensitivity of differential pulse anodic stripping voltammetry (DPASV) with the molecular insight gained by electrospray ionization mass spectrometry (ESI-MS). The combination of these analytical methods allows the investigation of such complexes in complex matrixes. On the voltammograms of the soil solutions, in addition to the expected complexes of oxalic acid with cadmium and lead, respectively, also peaks belonging to mixed complexes of cadmium, lead, and oxalic acid (OAH 2 ) were observed. In order to verify the possible formation of complexes with OAH 2 , aqueous solutions of OAH 2 with traces of Cd(II) were investigated as model systems. Signals corresponding to several distinct molecular complexes between cadmium and oxalic acid were detected in the model solutions using negative-ion ESI-MS, which follow the general formula [Cd n (X,Y) (2n+1) ] - , where n is the number of cadmium atoms, X = Cl - , and Y = OAH - . Some of these complexes were also identified in the ESI mass spectra taken from the soil solutions.

A new approach to study cadmium complexes with oxalic acid in soil solution

Energy Technology Data Exchange (ETDEWEB)

Jaklova Dytrtova, Jana, E-mail: dytrtova@uochb.cas.cz [Institute of Organic Chemistry and Biochemistry of the AS CR, v.v.i., Flemingovo namesti 2, 16610 Prague 6 (Czech Republic); Jakl, Michal [Department of Agro-Environmental Chemistry and Plant Nutrition, Faculty of Agrobiology, Food and Natural Resources, Czech University of Life Sciences, Kamycka 129, 16521 Prague - Suchdol (Czech Republic); Sestakova, Ivana [J. Heyrovsky Institute of Physical Chemistry of the AS CR, v.v.i., Dolejskova 3, 182 23 Prague 8 (Czech Republic); Zins, Emilie-Laure; Schroeder, Detlef [Institute of Organic Chemistry and Biochemistry of the AS CR, v.v.i., Flemingovo namesti 2, 16610 Prague 6 (Czech Republic); Navratil, Tomas [J. Heyrovsky Institute of Physical Chemistry of the AS CR, v.v.i., Dolejskova 3, 182 23 Prague 8 (Czech Republic)

2011-05-05

This study presents a new analytical approach for the determination of heavy metals complexed to low-molecular-weight-organic acids in soil solutions, which combines the sensitivity of differential pulse anodic stripping voltammetry (DPASV) with the molecular insight gained by electrospray ionization mass spectrometry (ESI-MS). The combination of these analytical methods allows the investigation of such complexes in complex matrixes. On the voltammograms of the soil solutions, in addition to the expected complexes of oxalic acid with cadmium and lead, respectively, also peaks belonging to mixed complexes of cadmium, lead, and oxalic acid (OAH{sub 2}) were observed. In order to verify the possible formation of complexes with OAH{sub 2}, aqueous solutions of OAH{sub 2} with traces of Cd(II) were investigated as model systems. Signals corresponding to several distinct molecular complexes between cadmium and oxalic acid were detected in the model solutions using negative-ion ESI-MS, which follow the general formula [Cd{sub n}(X,Y){sub (2n+1)}]{sup -}, where n is the number of cadmium atoms, X = Cl{sup -}, and Y = OAH{sup -}. Some of these complexes were also identified in the ESI mass spectra taken from the soil solutions.

Ultrasonic detection technology based on joint robot on composite component with complex surface

Energy Technology Data Exchange (ETDEWEB)

Hao, Juan; Xu, Chunguang; Zhang, Lan [School of Mechanical Engineering, Beijing Institute of Technology, Beijing (China)

2014-02-18

Some components have complex surface, such as the airplane wing and the shell of a pressure vessel etc. The quality of these components determines the reliability and safety of related equipment. Ultrasonic nondestructive detection is one of the main methods used for testing material defects at present. In order to improve the testing precision, the acoustic axis of the ultrasonic transducer should be consistent with the normal direction of the measured points. When we use joint robots, automatic ultrasonic scan along the component surface normal direction can be realized by motion trajectory planning and coordinate transformation etc. In order to express the defects accurately and truly, the robot position and the signal of the ultrasonic transducer should be synchronized.

Tuning the giant Rashba effect on a BiAg2 surface alloy: Two different approaches

International Nuclear Information System (INIS)

Frantzeskakis, E.; Crepaldi, A.; Pons, S.; Kern, K.; Grioni, M.

2010-01-01

We discuss two different approaches for tuning the giant spin-orbit splitting of a BiAg 2 surface alloy. The first approach consists of electron doping by alkaline metal deposition in order to shift the energy position of the spin-split surface states, while the second is based on the novel Si(1 1 1)-Ag-BiAg 2 trilayer system. In both cases the spin-polarized structure near the Fermi level can be controlled by an external parameter, while the second approach permits coupling the concept of giant spin-splitting with a semiconducting substrate.

An Automated Approach to Very High Order Aeroacoustic Computations in Complex Geometries

Science.gov (United States)

Dyson, Rodger W.; Goodrich, John W.

2000-01-01

Computational aeroacoustics requires efficient, high-resolution simulation tools. And for smooth problems, this is best accomplished with very high order in space and time methods on small stencils. But the complexity of highly accurate numerical methods can inhibit their practical application, especially in irregular geometries. This complexity is reduced by using a special form of Hermite divided-difference spatial interpolation on Cartesian grids, and a Cauchy-Kowalewslci recursion procedure for time advancement. In addition, a stencil constraint tree reduces the complexity of interpolating grid points that are located near wall boundaries. These procedures are used to automatically develop and implement very high order methods (>15) for solving the linearized Euler equations that can achieve less than one grid point per wavelength resolution away from boundaries by including spatial derivatives of the primitive variables at each grid point. The accuracy of stable surface treatments is currently limited to 11th order for grid aligned boundaries and to 2nd order for irregular boundaries.

Information-Theoretic Approaches for Evaluating Complex Adaptive Social Simulation Systems

Energy Technology Data Exchange (ETDEWEB)

Omitaomu, Olufemi A [ORNL; Ganguly, Auroop R [ORNL; Jiao, Yu [ORNL

2009-01-01

In this paper, we propose information-theoretic approaches for comparing and evaluating complex agent-based models. In information theoretic terms, entropy and mutual information are two measures of system complexity. We used entropy as a measure of the regularity of the number of agents in a social class; and mutual information as a measure of information shared by two social classes. Using our approaches, we compared two analogous agent-based (AB) models developed for regional-scale social-simulation system. The first AB model, called ABM-1, is a complex AB built with 10,000 agents on a desktop environment and used aggregate data; the second AB model, ABM-2, was built with 31 million agents on a highperformance computing framework located at Oak Ridge National Laboratory, and fine-resolution data from the LandScan Global Population Database. The initializations were slightly different, with ABM-1 using samples from a probability distribution and ABM-2 using polling data from Gallop for a deterministic initialization. The geographical and temporal domain was present-day Afghanistan, and the end result was the number of agents with one of three behavioral modes (proinsurgent, neutral, and pro-government) corresponding to the population mindshare. The theories embedded in each model were identical, and the test simulations focused on a test of three leadership theories - legitimacy, coercion, and representative, and two social mobilization theories - social influence and repression. The theories are tied together using the Cobb-Douglas utility function. Based on our results, the hypothesis that performance measures can be developed to compare and contrast AB models appears to be supported. Furthermore, we observed significant bias in the two models. Even so, further tests and investigations are required not only with a wider class of theories and AB models, but also with additional observed or simulated data and more comprehensive performance measures.

The complexity of identifying Ryu-Takayanagi surfaces in AdS{sub 3}/CFT{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Bao, N.; Chatwin-Davies, A. [Walter Burke Institute for Theoretical Physics, California Institute of Technology,Pasadena, CA 91125 (United States)

2016-11-07

We present a constructive algorithm for the determination of Ryu-Takayanagi surfaces in AdS{sub 3}/CFT{sub 2} which exploits previously noted connections between holographic entanglement entropy and max-flow/min-cut. We then characterize its complexity as a polynomial time algorithm.

Beam-hardening correction by a surface fitting and phase classification by a least square support vector machine approach for tomography images of geological samples

Science.gov (United States)

Khan, F.; Enzmann, F.; Kersten, M.

2015-12-01

In X-ray computed microtomography (μXCT) image processing is the most important operation prior to image analysis. Such processing mainly involves artefact reduction and image segmentation. We propose a new two-stage post-reconstruction procedure of an image of a geological rock core obtained by polychromatic cone-beam μXCT technology. In the first stage, the beam-hardening (BH) is removed applying a best-fit quadratic surface algorithm to a given image data set (reconstructed slice), which minimizes the BH offsets of the attenuation data points from that surface. The final BH-corrected image is extracted from the residual data, or the difference between the surface elevation values and the original grey-scale values. For the second stage, we propose using a least square support vector machine (a non-linear classifier algorithm) to segment the BH-corrected data as a pixel-based multi-classification task. A combination of the two approaches was used to classify a complex multi-mineral rock sample. The Matlab code for this approach is provided in the Appendix. A minor drawback is that the proposed segmentation algorithm may become computationally demanding in the case of a high dimensional training data set.

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...

Approach of Complex Networks for the Determination of Brain Death

Institute of Scientific and Technical Information of China (English)

SUN Wei-Gang; CAO Jian-Ting; WANG Ru-Bin

2011-01-01

In clinical practice, brain death is the irreversible end of all brain activity. Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination. Brain functional networks constructed by correlation analysis are derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated. Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state. Our Sndings might provide valuable insights on the determination of brain death.%@@ In clinical practice, brain death is the irreversible end of all brain activity.Compared to current statistical methods for the determination of brain death, we focus on the approach of complex networks for real-world electroencephalography in its determination.Brain functional networks constructed by correlation analysis axe derived, and statistical network quantities used for distinguishing the patients in coma or brain death state, such as average strength, clustering coefficient and average path length, are calculated.Numerical results show that the values of network quantities of patients in coma state are larger than those of patients in brain death state.Our findings might provide valuable insights on the determination of brain death.

Uranium(VI) sorption on iron oxides in Hanford Site sediment: Application of a surface complexation model

International Nuclear Information System (INIS)

Um, Wooyong; Serne, R. Jeffrey; Brown, Christopher F.; Rod, Kenton A.

2008-01-01

Sorption of U(VI) on Hanford fine sand (HFS) with varying Fe-oxide (especially ferrihydrite) contents showed that U(VI) sorption increased with the incremental addition of synthetic ferrihydrite into HFS, consistent with ferrihydrite being one of the most reactive U(VI) sorbents present in natural sediments. Surface complexation model (SCM) calculations for U(VI) sorption, using only U(VI) surface-reaction constants obtained from U(VI) sorption data on freshly synthesized ferrihydrite at different pHs, were similar to the measured U(VI) sorption results on pure synthetic ferrihydrite and on HFS with high contents of ferrihydrite (5 wt%) added. However, the SCM prediction using only U(VI) sorption reactions and constants for synthetic ferrihydrite overestimated U(VI) sorption on the natural HFS or HFS with addition of low amounts of added ferrihydrite (1 wt% added). Over-predicted U(VI) sorption was attributed to reduced reactivity of natural ferrihydrite present in Hanford Site sediments, compared to freshly prepared synthetic ferrihydrite. Even though the SCM general composite (GC) approach is considered to be a semi-quantitative estimation technique for contaminant sorption, which requires systematic experimental data on the sorbent-sorbate system being studied to obtain credible SCM parameters, the general composite SCM model was still found to be a useful technique for describing U(VI) sorption on natural sediments. Based on U(VI) batch sorption results, two simple U(VI) monodentate surface species, SO U O 2 HCO 3 and SO U O 2 OH on ferrihydrite and phyllosillicate in HFS, respectively, can be successfully used to describe U(VI) sorption onto Hanford Site sediment contacting varying geochemical solutions

Extending network approach to language dynamics and human cognition. Comment on "Approaching human language with complex networks" by Cong and Liu

Science.gov (United States)

Gong, Tao; Shuai, Lan; Wu, Yicheng

2014-12-01

By analyzing complex networks constructed from authentic language data, Cong and Liu [1] advance linguistics research into the big data era. The network approach has revealed many intrinsic generalities and crucial differences at both the macro and micro scales between human languages. The axiom behind this research is that language is a complex adaptive system [2]. Although many lexical, semantic, or syntactic features have been discovered by means of analyzing the static and dynamic linguistic networks of world languages, available network-based language studies have not explicitly addressed the evolutionary dynamics of language systems and the correlations between language and human cognition. This commentary aims to provide some insights on how to use the network approach to study these issues.

Characterizing the surface circulation in the Ebro Delta using a HF radar data-model approach

Science.gov (United States)

Lorente Jimenez, Pablo; Piedracoba Varela, Silvia; Soto-Navarro, Javier; Garcia-Sotillo, Marcos; Alvarez Fanjul, Enrique

2016-04-01

One year-long (2014) quality-controlled current observations from a CODAR SeaSonde High Frequency (HF) radar network deployed in the Ebro Delta (northwestern Mediterranean) were combined with operational products provided by a regional ocean forecasting system named IBI (Iberia-Biscay-Ireland) in order to comprehensively portray the ocean state and its variability. First, accurate HF radar data were used as benchmark for the rigorous validation of IBI performance by means of the computation of skill metrics and quality indicators. The analysis of the monthly averaged current maps for 2014 showed that IBI properly captured the prevailing dynamic features of the coastal circulation observed by the HF radar, according to the resemblance of circulation patterns and the eddy kinetic energy spatial distribution. The model skill assessment was completed with an exploration of dominant modes of variability both in time and space. The EOF analysis confirmed that the modeled surface current field evolved in space and time according to three significantly dominant modes of variability which accounted for the 49.2% of the total variance, in close agreement with the results obtained for the HF radar (46.1%). The response of the subtidal surface current field to prevalent wind regimes in the study area was examined in terms of induced circulation structures by performing a conditional averaging approach. This data-model synergistic approach has proved to be valid to operationally monitor and describe the complex coastal circulation in Ebro Delta despite the observed model drawbacks in terms of reduced energy content in surface currents and some inaccuracies in the wind-driven low frequency response. This integrated methodology constitutes a powerful tool for improving operational ocean forecasting systems at European level within the frame of the Copernicus Marine Environment Monitoring Service (CMEMS). It also facilitates high-stakes decision-making for coastal management and

Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2-a]pyridine

Directory of Open Access Journals (Sweden)

Saikat Kumar Seth

2018-05-01

Full Text Available A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN1cobalt(II, [CoCl2(C7H6N22], has been synthesized using a bioactive imidazopyridine ligand. X-ray crystallography reveals that the solid-state structure of the title complex exhibits both C—H...Cl and π–π stacking interactions in building supramolecular assemblies. Indeed, the molecules are linked by C—H...Cl interactions into a two-dimensional framework, with finite zero-dimensional dimeric units as building blocks, whereas π–π stacking plays a crucial role in building a supramolecular layered network. An exhaustive investigation of the diverse intermolecular interactions via Hirshfeld surface analysis enables contributions to the crystal packing of the title complex to be quantified. The fingerprint plots associated with the Hirshfeld surface clearly display each significant interaction involved in the structure, by quantifying them in an effective visual manner.

One-level modeling for diagnosing surface winds over complex terrain. II - Applicability to short-range forecasting

Science.gov (United States)

Alpert, P.; Getenio, B.; Zak-Rosenthal, R.

1988-01-01

The Alpert and Getenio (1988) modification of the Mass and Dempsey (1985) one-level sigma-surface model was used to study four synoptic events that included two winter cases (a Cyprus low and a Siberian high) and two summer cases. Results of statistical verification showed that the model is not only capable of diagnosing many details of surface mesoscale flow, but might also be useful for various applications which require operative short-range prediction of the diurnal changes of high-resolution surface flow over complex terrain, for example, in locating wildland fires, determining the dispersion of air pollutants, and predicting changes in wind energy or of surface wind for low-level air flights.

Get a grip on chaos: Tailored measures for complex systems on surfaces

Science.gov (United States)

Firle, Sascha Oliver

Complex systems are ubiquitous in physics, biology and mathematics. This thesis is concerned with describing and understanding complex systems. Some new concepts about how large systems can be viewed in a lower dimensional framework are proposed. The systems presented are examples from ecology and chemistry. In both cases we have a large amount of interacting units that can be understood by The predator-prey system investigated consists of ground beetles, Pterostichus cuprens L. (Coleoptera: Carabidae), that feeds on bird-cherry oat aphids. The beetles' movement can consistently be described by a combined model of surface diffusion and biased random walk. This allows conclusions about how fast and in which fashion the beetle covers its habitat. Movement is dependent on aphid densities and predation, in turn modifies aphid distributions locally. The presented generalized functional response theory describes predation rates in the presence of spatial heterogeneity. A single measure for fragmentation captures all essential features of the prey aggregation and allows the estimation of outbreak densities and distributions. The chemical example is the catalytic oxidation of CO on a Pt(110) single crystal surface. Unstable periodic orbits reconstructed from experimental data are used to reveal the topology of the attractor, underlying the time series dynamics. The found braid supports an orbit which implies that the time series is chaotic. The system is simulated numerically by a set of partial differential equations for surface coverage in one space dimension. The bifurcation diagram of the corresponding traveling wave ODE reveals the homoclinic and heteroclinic orbits that organize the phase space and mediate the transition to chaos. Studies in the PDE- framework relate this to the stability and to the interaction of pulse-like solutions.

A Dynamic Intelligent Decision Approach to Dependency Modeling of Project Tasks in Complex Engineering System Optimization

Directory of Open Access Journals (Sweden)

Tinggui Chen

2013-01-01

Full Text Available Complex engineering system optimization usually involves multiple projects or tasks. On the one hand, dependency modeling among projects or tasks highlights structures in systems and their environments which can help to understand the implications of connectivity on different aspects of system performance and also assist in designing, optimizing, and maintaining complex systems. On the other hand, multiple projects or tasks are either happening at the same time or scheduled into a sequence in order to use common resources. In this paper, we propose a dynamic intelligent decision approach to dependency modeling of project tasks in complex engineering system optimization. The approach takes this decision process as a two-stage decision-making problem. In the first stage, a task clustering approach based on modularization is proposed so as to find out a suitable decomposition scheme for a large-scale project. In the second stage, according to the decomposition result, a discrete artificial bee colony (ABC algorithm inspired by the intelligent foraging behavior of honeybees is developed for the resource constrained multiproject scheduling problem. Finally, a certain case from an engineering design of a chemical processing system is utilized to help to understand the proposed approach.

Revolution in Field Science: Apollo Approach to Inaccessible Surface Exploration

Science.gov (United States)

Clark, P. E.

2010-07-01

The extraordinary challenge mission designers, scientists, and engineers, faced in planning the first human expeditions to the surface of another solar system body led to the development of a distinctive and even revolutionary approach to field work. Not only were those involved required to deal effectively with the extreme limitation in resources available for and access to a target as remote as the lunar surface; they were required to developed a rigorous approach to science activities ranging from geological field work to deploying field instruments. Principal aspects and keys to the success of the field work are discussed here, including the highly integrated, intensive, and lengthy science planning, simulation, and astronaut training; the development of a systematic scheme for description and documentation of geological sites and samples; and a flexible yet disciplined methodology for site documentation and sample collection. The capability for constant communication with a ‘backroom’ of geological experts who make requests and weigh in on surface operations was innovative and very useful in encouraging rapid dissemination of information to the greater community in general. An extensive archive of the Apollo era science activity related documents provides evidence of the principal aspects and keys to the success of the field work. The Apollo Surface Journal allows analysis of the astronaut’s performance in terms of capability for traveling on foot, documentation and sampling of field stations, and manual operation of tools and instruments, all as a function of time. The application of these analysis as ‘lessons learned’ for planning the next generation of human or robotic field science activities on the Moon and elsewhere are considered here as well.

Molecular details of ovalbumin-pectin complexes at the air/water interface: A spectroscopic study

NARCIS (Netherlands)

Kudryashova, E.V.; Visser, A.J.W.G.; Hoek, A. van; Jongh, H.H.J. de

2007-01-01

To stabilize air-water interfaces, as in foams, the adsorption of surface-active components is a prerequisite. An approach to controlling the surface activity of proteins is noncovalent complex formation with a polyelectrolyte in the bulk phase. The molecular properties of egg white ovalbumin in a

Molecular details of ovalbumin-pectin complexes at the air/water interface: a spectroscopic study.

NARCIS (Netherlands)

Kudryashova, E.V.; Visser, A.J.W.G.; Hoek, van A.; Jongh, de H.H.J.

2007-01-01

To stabilize air-water interfaces, as in foams, the adsorption of surface-active components is a prerequisite. An approach to controlling the surface activity of proteins is noncovalent complex formation with a polyelectrolyte in the bulk phase. The molecular properties of egg white ovalbumin in a

Daily Based Morgan–Morgan–Finney (DMMF Model: A Spatially Distributed Conceptual Soil Erosion Model to Simulate Complex Soil Surface Configurations

Directory of Open Access Journals (Sweden)

Kwanghun Choi

2017-04-01

Full Text Available In this paper, we present the Daily based Morgan–Morgan–Finney model. The main processes in this model are based on the Morgan–Morgan–Finney soil erosion model, and it is suitable for estimating surface runoff and sediment redistribution patterns in seasonal climate regions with complex surface configurations. We achieved temporal flexibility by utilizing daily time steps, which is suitable for regions with concentrated seasonal rainfall. We introduce the proportion of impervious surface cover as a parameter to reflect its impacts on soil erosion through blocking water infiltration and protecting the soil from detachment. Also, several equations and sequences of sub-processes are modified from the previous model to better represent physical processes. From the sensitivity analysis using the Sobol’ method, the DMMF model shows the rational response to the input parameters which is consistent with the result from the previous versions. To evaluate the model performance, we applied the model to two potato fields in South Korea that had complex surface configurations using plastic covered ridges at various temporal periods during the monsoon season. Our new model shows acceptable performance for runoff and the sediment loss estimation ( NSE ≥ 0.63 , | PBIAS | ≤ 17.00 , and RSR ≤ 0.57 . Our findings demonstrate that the DMMF model is able to predict the surface runoff and sediment redistribution patterns for cropland with complex surface configurations.

Restoration of an object from its complex cross sections and surface smoothing of the object

International Nuclear Information System (INIS)

Agui, Takeshi; Arai, Kiyoshi; Nakajima, Masayuki

1990-01-01

In clinical medicine, restoring the surface of a three-dimensional object from its set of parallel cross sections obtained by CT or MRI is useful in diagnoses. A method of connecting a pair of contours on neighboring cross sections to each other by triangular patches is generally used for this restoration. This method, however, has the complexity of triangulation algorithm, and requires the numerous quantity of calculations when surface smoothing is executed. In our new method, the positions of sampling points are expressed in cylindrical coordinates. Sampling points including auxiliary points are extracted and connected using simple algorithm. Surface smoothing is executed by moving sampling points. This method extends the application scope of restoring objects by triangulation. (author)

Surface Wind Regionalization over Complex Terrain: Evaluation and Analysis of a High-Resolution WRF Simulation

NARCIS (Netherlands)

Jiménez, P.A.; González-Rouco, J.F.; García-Bustamante, E.; Navarro, J.; Montávez, J.P.; Vilà-Guerau de Arellano, J.; Dudhia, J.; Muñoz-Roldan, A.

2010-01-01

This study analyzes the daily-mean surface wind variability over an area characterized by complex topography through comparing observations and a 2-km-spatial-resolution simulation performed with the Weather Research and Forecasting (WRF) model for the period 1992–2005. The evaluation focuses on the

Functionality, Complexity, and Approaches to Assessment of Resilience Under Constrained Energy and Information

Science.gov (United States)

2015-03-26

Levels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 2. Behavioral complexity of car given particular scenarios...available with certain state values. For example, an aircraft is unable to rise vertically unless state variables such as speed, aerodynamic surface positions...greater than zero. For a car travelling along a road, a functional interaction occurs when the car stops, starts again, or turns. One additional

Quantitative evaluation and modeling of two-dimensional neovascular network complexity: the surface fractal dimension

International Nuclear Information System (INIS)

Grizzi, Fabio; Russo, Carlo; Colombo, Piergiuseppe; Franceschini, Barbara; Frezza, Eldo E; Cobos, Everardo; Chiriva-Internati, Maurizio

2005-01-01

Modeling the complex development and growth of tumor angiogenesis using mathematics and biological data is a burgeoning area of cancer research. Architectural complexity is the main feature of every anatomical system, including organs, tissues, cells and sub-cellular entities. The vascular system is a complex network whose geometrical characteristics cannot be properly defined using the principles of Euclidean geometry, which is only capable of interpreting regular and smooth objects that are almost impossible to find in Nature. However, fractal geometry is a more powerful means of quantifying the spatial complexity of real objects. This paper introduces the surface fractal dimension (D s ) as a numerical index of the two-dimensional (2-D) geometrical complexity of tumor vascular networks, and their behavior during computer-simulated changes in vessel density and distribution. We show that D s significantly depends on the number of vessels and their pattern of distribution. This demonstrates that the quantitative evaluation of the 2-D geometrical complexity of tumor vascular systems can be useful not only to measure its complex architecture, but also to model its development and growth. Studying the fractal properties of neovascularity induces reflections upon the real significance of the complex form of branched anatomical structures, in an attempt to define more appropriate methods of describing them quantitatively. This knowledge can be used to predict the aggressiveness of malignant tumors and design compounds that can halt the process of angiogenesis and influence tumor growth

A symbolic dynamics approach for the complexity analysis of chaotic pseudo-random sequences

International Nuclear Information System (INIS)

Xiao Fanghong

2004-01-01

By considering a chaotic pseudo-random sequence as a symbolic sequence, authors present a symbolic dynamics approach for the complexity analysis of chaotic pseudo-random sequences. The method is applied to the cases of Logistic map and one-way coupled map lattice to demonstrate how it works, and a comparison is made between it and the approximate entropy method. The results show that this method is applicable to distinguish the complexities of different chaotic pseudo-random sequences, and it is superior to the approximate entropy method

An Evaluation of Fractal Surface Measurement Methods for Characterizing Landscape Complexity from Remote-Sensing Imagery

Science.gov (United States)

Lam, Nina Siu-Ngan; Qiu, Hong-Lie; Quattrochi, Dale A.; Emerson, Charles W.; Arnold, James E. (Technical Monitor)

2001-01-01

The rapid increase in digital data volumes from new and existing sensors necessitates the need for efficient analytical tools for extracting information. We developed an integrated software package called ICAMS (Image Characterization and Modeling System) to provide specialized spatial analytical functions for interpreting remote sensing data. This paper evaluates the three fractal dimension measurement methods: isarithm, variogram, and triangular prism, along with the spatial autocorrelation measurement methods Moran's I and Geary's C, that have been implemented in ICAMS. A modified triangular prism method was proposed and implemented. Results from analyzing 25 simulated surfaces having known fractal dimensions show that both the isarithm and triangular prism methods can accurately measure a range of fractal surfaces. The triangular prism method is most accurate at estimating the fractal dimension of higher spatial complexity, but it is sensitive to contrast stretching. The variogram method is a comparatively poor estimator for all of the surfaces, particularly those with higher fractal dimensions. Similar to the fractal techniques, the spatial autocorrelation techniques are found to be useful to measure complex images but not images with low dimensionality. These fractal measurement methods can be applied directly to unclassified images and could serve as a tool for change detection and data mining.

Analysis the complex interaction among flexible nanoparticles and materials surface in the mechanical polishing process

Energy Technology Data Exchange (ETDEWEB)

Han Xuesong, E-mail: hanxuesongphd@yahoo.com.cn [School of Mechanical Engineering, Tianjin University, 300072 (China); Gan, Yong X. [Department of Mechanical, Industrial and Manufacturing Engineering, University of Toledo, OH 43606 (United States)

2011-02-01

Mechanical polishing (MP), being the important technique of realizing the surface planarization, has already been widely applied in the area of microelectronic manufacturing and computer manufacturing technology. The surface planarization in the MP is mainly realized by mechanical process which depended on the microdynamic behavior of nanoparticle. The complex multibody interaction among nanoparticles and materials surface is different from interaction in the macroscopic multibody system which makes the traditional classical materials machining theory cannot accurately uncover the mystery of the surface generation in the MP. Large-scale classical molecular dynamic (MD) simulation of interaction among nanoparticles and solid surface has been carried out to investigate the physical essence of surface planarization. The particles with small impact angle can generate more uniform global planarization surface but the materials removal rate is lower. The shear interaction between particle and substrate may induce large friction torque and lead to the rotation of particle. The translation plus rotation makes the nanoparticle behaved like micro-milling tool. The results show that the nanoparticles may aggregrate together and form larger cluster thus deteriorate surface the quality. This MD simulation results illuminate that the f inal planarized surface can only be acquired by synergic behavior of all particles using various means such as cutting, impacting, scratching, indentation and so on.

Mathematical Optimal Sequence Model Development to Process Planes and Other Interconnected Surfaces of Complex Body Parts

Directory of Open Access Journals (Sweden)

I. I. Kravchenko

2016-01-01

Full Text Available Experience in application of multi-operational machines CNC (MOM CNC shows that they are efficient only in case of significantly increasing productivity and dramatically reducing time-to-market cycle of new products. Most full technological MOM capabilities are revealed when processing the complex body parts. The more complex is a part design and the more is its number of machined surfaces, the more tools are necessary for its processing and positioning, the more is an efficiency of their application. At the same time, the case history of using these machines in industry shows that MOM CNC are, virtually, used mostly for technological processes of universal equipment, which is absolutely unacceptable. One way to improve the processing performance on MOM CNC is to reduce nonproductive machine time through reducing the mutual idle movements of the working machine. This problem is solved using dynamic programming methods, one of which is the solution of the traveling salesman problem (Bellman's method. With a known plan for treatment of all elementary surfaces of the body part, i.e. the known number of performed transitions, each transition is represented as a vertex of some graph, while technological links between the vertices are its edges. A mathematical model is developed on the Bellman principle, which is adapted to technological tasks to minimize the idle time of mutual idle movements of the working machine to perform all transitions in the optimal sequence. The initial data to fill matrix of time expenditures are time consumed by the hardware after executing the i-th transition, and necessary to complete the j-transition. The programmer fills in matrix cells according to known routing body part taking into account the time for part and table positioning, tool exchange, spindle and table approach to the working zone, and the time of table rotation, etc. The mathematical model was tested when machining the body part with 36 transitions on the

Phosphate barrier on pore-filled cation-exchange membrane for blocking complexing ions in presence of non-complexing ions

Science.gov (United States)

Chavan, Vivek; Agarwal, Chhavi; Shinde, Rakesh N.

2018-06-01

In present work, an approach has been used to form a phosphate groups bearing surface barrier on a cation-exchange membrane (CEM). Using optimized conditions, the phosphate bearing monomer bis[2-(methacryloyloxy)ethyl] phosphate has been grafted on the surface of the host poly(ethersulfone) membranes using UV light induced polymerization. The detailed characterizations have shown that less than a micron layer of phosphate barrier is formed without disturbing the original microporous structure of the host membrane. The pores of thus formed membrane have been blocked by cationic-gel formed by in situ UV-initiator induced polymerization of 2-acrylamido-2-methyl-1-propane sulphonic acid along with crosslinker ethylene glycol dimethacrylate in the pores of the membrane. UV-initiator is required for pore-filling as UV light would not penetrate the interior matrix of the membrane. The phosphate functionalized barrier membrane has been examined for permselectivity using a mixture of representative complexing Am3+ ions and non-complexing Cs+ ions. This experiment has demonstrated that complex forming Am3+ ions are blocked by phosphate barrier layer while non-complexing Cs+ ions are allowed to pass through the channels formed by the crosslinked cationic gel.

Comparison of surface mass balance of ice sheets simulated by positive-degree-day method and energy balance approach

Directory of Open Access Journals (Sweden)

E. Bauer

2017-07-01

Full Text Available Glacial cycles of the late Quaternary are controlled by the asymmetrically varying mass balance of continental ice sheets in the Northern Hemisphere. Surface mass balance is governed by processes of ablation and accumulation. Here two ablation schemes, the positive-degree-day (PDD method and the surface energy balance (SEB approach, are compared in transient simulations of the last glacial cycle with the Earth system model of intermediate complexity CLIMBER-2. The standard version of the CLIMBER-2 model incorporates the SEB approach and simulates ice volume variations in reasonable agreement with paleoclimate reconstructions during the entire last glacial cycle. Using results from the standard CLIMBER-2 model version, we simulated ablation with the PDD method in offline mode by applying different combinations of three empirical parameters of the PDD scheme. We found that none of the parameter combinations allow us to simulate a surface mass balance of the American and European ice sheets that is similar to that obtained with the standard SEB method. The use of constant values for the empirical PDD parameters led either to too much ablation during the first phase of the last glacial cycle or too little ablation during the final phase. We then substituted the standard SEB scheme in CLIMBER-2 with the PDD scheme and performed a suite of fully interactive (online simulations of the last glacial cycle with different combinations of PDD parameters. The results of these simulations confirmed the results of the offline simulations: no combination of PDD parameters realistically simulates the evolution of the ice sheets during the entire glacial cycle. The use of constant parameter values in the online simulations leads either to a buildup of too much ice volume at the end of glacial cycle or too little ice volume at the beginning. Even when the model correctly simulates global ice volume at the last glacial maximum (21 ka, it is unable to simulate

Ternary complex formation at mineral/solution interfaces

International Nuclear Information System (INIS)

Leckie, J.O.

1995-01-01

Adsorption of trace concentrations of radionuclides and heavy metals from aqueous solution is dependent on pH, absorbent and adsorbate concentration, and speciation of the metal in solution. In particular, complexation of metal ions by organic and inorganic ligands can dramatically alter adsorption behavior compared to ligand-free systems. The presence of complexing ligands can cause the formation of ''metal like'' or ''ligand like'' ternary surface complexes depending on whether adsorption of the ternary complex increases or decreases with increasing pH, respectively. Examples of ternary surface complexes behaving ''metal like'' include uranyl-EDTA surface complexes on goethite, neptunyl-EDTA surface complexes on hematite and neptunyl-humic surface complexes on gibbsite. Examples of ''ligand like'' ternary surface complexes include uranyl-carbonato and neptunyl-carbonato surface complexes on iron oxides. The effects of complex solutions and multimineralic systems are discussed. (authors). 39 refs., 16 figs., 8 tabs

[The Postero-Lateral Approach--An Alternative to Closed Anterior-Posterior Screw Fixation of a Dislocated Postero-Lateral Fragment of the Distal Tibia in Complex Ankle Fractures].

Science.gov (United States)

von Rüden, C; Hackl, S; Woltmann, A; Friederichs, J; Bühren, V; Hierholzer, C

2015-06-01

The dislocated posterolateral fragment of the distal tibia is considered as a key fragment for the successful reduction of comminuted ankle fractures. The reduction of this fragment can either be achieved indirectly by joint reduction using the technique of closed anterior-posterior screw fixation, or directly using the open posterolateral approach followed by plate fixation. The aim of this study was to compare the outcome after stabilization of the dislocated posterolateral tibia fragment using either closed reduction and screw fixation, or open reduction and plate fixation via the posterolateral approach in complex ankle fractures. In a prospective study between 01/2010 and 12/2012, all mono-injured patients with closed ankle fractures and dislocated posterolateral tibia fragments were assessed 12 months after osteosynthesis. Parameters included: size of the posterolateral tibia fragment relative to the tibial joint surface (CT scan, in %) as an indicator of injury severity, unreduced area of tibial joint surface postoperatively, treatment outcome assessed by using the "Ankle Fracture Scoring System" (AFSS), as well as epidemiological data and duration of the initial hospital treatment. In 11 patients (10 female, 1 male; age 51.6 ± 2.6 years [mean ± SEM], size of tibia fragment 42.1 ± 2.5 %) the fragment fixation was performed using a posterolateral approach. Impaired postoperative wound healing occurred in 2 patients of this group. In the comparison group, 12 patients were treated using the technique of closed anterior-posterior screw fixation (10 female, 2 male; age 59.5 ± 6.7 years, size of tibia fragment 45.9 ± 1.5 %). One patient of this group suffered an incomplete lesion of the superficial peroneal nerve. Radiological evaluation of the joint surface using CT scan imaging demonstrated significantly less dislocation of the tibial joint surface following the open posterolateral approach (0.60 ± 0.20 mm) compared to the closed

On the relationship between enamel band complexity and occlusal surface area in Equids (Mammalia, Perissodactyla

Directory of Open Access Journals (Sweden)

Nicholas A. Famoso

2016-07-01

Full Text Available Enamel patterns on the occlusal surfaces of equid teeth are asserted to have tribal-level differences. The most notable example compares the Equini and Hipparionini, where Equini have higher crowned teeth with less enamel-band complexity and less total occlusal enamel than Hipparionini. Whereas previous work has successfully quantified differences in enamel band shape by dividing the length of enamel band by the square root of the occlusal surface area (Occlusal Enamel Index, OEI, it was clear that OEI only partially removes the effect of body size. Because enamel band length scales allometrically, body size still has an influence on OEI, with larger individuals having relatively longer enamel bands than smaller individuals. Fractal dimensionality (D can be scaled to any level, so we have used it to quantify occlusal enamel complexity in a way that allows us to get at an accurate representation of the relationship between complexity and body size. To test the hypothesis of tribal-level complexity differences between Equini and Hipparionini, we digitally traced a sample of 98 teeth, one tooth per individual; 31 Hipparionini and 67 Equini. We restricted our sampling to the P3-M2 to reduce the effect of tooth position. After calculating the D of these teeth with the fractal box method which uses the number of boxes of various sizes to calculate the D of a line, we performed a t-test on the individual values of D for each specimen, comparing the means between the two tribes, and a phylogenetically informed generalized least squares regression (PGLS for each tribe with occlusal surface area as the independent variable and D as the dependent variable. The slopes of both PGLS analyses were compared using a t-test to determine if the same linear relationship existed between the two tribes. The t-test between tribes was significant (p < 0.0001, suggesting different D populations for each lineage. The PGLS for Hipparionini was a positive but not

Marked fatgraph complexes and surface automorphisms

DEFF Research Database (Denmark)

Kuno, Yusuke; Penner, Robert; Turaev, Vladimir

2013-01-01

Combinatorial aspects of the Torelli-Johnson-Morita theory of surface automorphisms are extended to certain subgroups of the mapping class groups. These subgroups are defined relative to a specified homomorphism from the fundamental group of the surface onto an arbitrary group $K$. For $K$ abelia...

A Scale-up Approach for Film Coating Process Based on Surface Roughness as the Critical Quality Attribute.

Science.gov (United States)

Yoshino, Hiroyuki; Hara, Yuko; Dohi, Masafumi; Yamashita, Kazunari; Hakomori, Tadashi; Kimura, Shin-Ichiro; Iwao, Yasunori; Itai, Shigeru

2018-04-01

Scale-up approaches for film coating process have been established for each type of film coating equipment from thermodynamic and mechanical analyses for several decades. The objective of the present study was to establish a versatile scale-up approach for film coating process applicable to commercial production that is based on critical quality attribute (CQA) using the Quality by Design (QbD) approach and is independent of the equipment used. Experiments on a pilot scale using the Design of Experiment (DoE) approach were performed to find a suitable CQA from surface roughness, contact angle, color difference, and coating film properties by terahertz spectroscopy. Surface roughness was determined to be a suitable CQA from a quantitative appearance evaluation. When surface roughness was fixed as the CQA, the water content of the film-coated tablets was determined to be the critical material attribute (CMA), a parameter that does not depend on scale or equipment. Finally, to verify the scale-up approach determined from the pilot scale, experiments on a commercial scale were performed. The good correlation between the surface roughness (CQA) and the water content (CMA) identified at the pilot scale was also retained at the commercial scale, indicating that our proposed method should be useful as a scale-up approach for film coating process.

DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption.

Science.gov (United States)

Zhao, Lei; Gu, Feng Long; Kim, Minjae; Miao, Maosheng; Zhang, Rui-Qin

2017-09-24

We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO 2 and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly investigated by density functional calculations. The TiO 2 surfaces were modeled by clusters consisting of 4 Ti atoms and 18 O atoms passivated by H, OH group and H 2 O molecules. Compared with solid-state calculations utilizing the periodicity of the materials, such cluster modeling allows inclusion of the high-order correlation effects that seem to be essential for the adsorption of organic molecules onto solid surfaces. The effects of both acidity and solvation are included in our calculations, which demonstrate that the new pathway is competitive with a previous pathway. The electronic structure calculations based on the relaxed ISC structures reveal that the chemisorption of benzyl alcohol on the TiO 2 surface greatly alters the nature of the frontier molecular orbitals. The resulted reduced energy gap in ISC matches the energy of visible light, showing how the adsorption of benzyl alcohol sensitizes the TiO 2 surface. Graphical Abstract The chemisorption of benzyl alcohol on TiO 2 surface greatly alters the nature of the frontier molecular orbitals and the formed interfacial surface complex can be sensitized by visible light.

An integrated view of complex landscapes: a big data-model integration approach to trans-disciplinary science

Science.gov (United States)

The Earth is a complex system comprised of many interacting spatial and temporal scales. Understanding, predicting, and managing for these dynamics requires a trans-disciplinary integrated approach. Although there have been calls for this integration, a general approach is needed. We developed a Tra...

Time-dependent approach to collisional ionization using exterior complex scaling

International Nuclear Information System (INIS)

McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

2002-01-01

We present a time-dependent formulation of the exterior complex scaling method that has previously been used to treat electron-impact ionization of the hydrogen atom accurately at low energies. The time-dependent approach solves a driven Schroedinger equation, and scales more favorably with the number of electrons than the original formulation. The method is demonstrated in calculations for breakup processes in two dimensions (2D) and three dimensions for systems involving short-range potentials and in 2D for electron-impact ionization in the Temkin-Poet model for electron-hydrogen atom collisions

Surface-sensitive conductivity measurement using a micro multi-point probe approach

DEFF Research Database (Denmark)

Perkins, Edward; Barreto, Lucas; Wells, Justin

2013-01-01

An instrument for microscale electrical transport measurements in ultra-high vacuum is presented. The setup is constructed around collinear lithographically-created multi-point probes with a contact spacing down to 500 nm. Most commonly, twelve-point probes are used. These probes are approached...... measurements with an equidistant four-point probe for a wide range of contact spacings. In this way, it is possible to distinguish between bulk-like and surface-like conduction. The paper describes the design of the instrument and the approach to data and error analysis. Application examples are given...

[Surgical approaches to tibial plateau fractures].

Science.gov (United States)

Krause, Matthias; Müller, Gunnar; Frosch, Karl-Heinz

2018-06-06

Intra-articular tibial plateau fractures can present a surgical challenge due to complex injury patterns and compromised soft tissue. The treatment goal is to spare the soft tissue and an anatomical reconstruction of the tibial articular surface. Depending on the course of the fracture, a fracture-specific access strategy is recommended to provide correct positioning of the plate osteosynthesis. While the anterolateral approach is used in the majority of lateral tibial plateau fractures, only one third of the joint surface is visible; however, posterolateral fragments require an individual approach, e. g. posterolateral or posteromedial. If necessary, osteotomy of the femoral epicondyles can improve joint access for reduction control. Injuries to the posterior columns should be anatomically reconstructed and biomechanically correctly addressed via posterior approaches. Bony posterior cruciate ligament tears can be refixed via a minimally invasive posteromedial approach.

Surface Complexation Modeling of Fluoride Adsorption by Soil and the Role of Dissolved Aluminum on Adsorption

Science.gov (United States)

Padhi, S.; Tokunaga, T.

2017-12-01

Adsorption of fluoride (F) on soil can control the mobility of F and subsequent contamination of groundwater. Hence, accurate evaluation of adsorption equilibrium is a prerequisite for understanding transport and fate of F in the subsurface. While there have been studies for the adsorption behavior of F with respect to single mineral constituents based on surface complexation models (SCM), F adsorption to natural soil in the presence of complexing agents needs much investigation. We evaluated the adsorption processes of F on a natural granitic soil from Tsukuba, Japan, as a function of initial F concentration, ionic strength, and initial pH. A SCM was developed to model F adsorption behavior. Four possible surface complexation reactions were postulated with and without including dissolved aluminum (Al) and Al-F complex sorption. Decrease in F adsorption with the increase in initial pH was observed in between the initial pH range of 4 to 9, and a decrease in the rate of the reduction of adsorbed F with respect to the increase in the initial pH was observed in the initial pH range of 5 to 7. Ionic strength variation in the range of 0 to 100mM had insignificant effect on F removal. Changes in solution pH were observed by comparing the solution before and after F adsorption experiments. At acidic pH, the solution pH increased, whereas at alkaline pH, the solution pH decreased after equilibrium. The SCM including dissolved Al and the adsorption of Al-F complex can simulate the experimental results quite successfully. Also, including dissolved Al and the adsorption of Al-F complex to the model explained the change in solution pH after F adsorption.

A Simple Approach for Local Contact Angle Determination on a Heterogeneous Surface

KAUST Repository

Wu, Jinbo; Zhang, Mengying; Wang, Xiang; Li, Shunbo; Wen, Weijia

2011-01-01

We report a simple approach for measuring the local contact angle of liquids on a heterogeneous surface consisting of intersected hydrophobic and hydrophilic patch arrays, specifically by employing confocal microscopy and the addition of a very low

IMPROVEMENT OF THE F-PERCEPTORY APPROACH THROUGH MANAGEMENT OF FUZZY COMPLEX GEOGRAPHIC OBJECTS

Directory of Open Access Journals (Sweden)

B. Khalfi

2015-08-01

Full Text Available In the real world, data is imperfect and in various ways such as imprecision, vagueness, uncertainty, ambiguity and inconsistency. For geographic data, the fuzzy aspect is mainly manifested in time, space and the function of objects and is due to a lack of precision. Therefore, the researchers in the domain emphasize the importance of modeling data structures in GIS but also their lack of adaptation to fuzzy data. The F-Perceptory approachh manages the modeling of imperfect geographic information with UML. This management is essential to maintain faithfulness to reality and to better guide the user in his decision-making. However, this approach does not manage fuzzy complex geographic objects. The latter presents a multiple object with similar or different geographic shapes. So, in this paper, we propose to improve the F-Perceptory approach by proposing to handle fuzzy complex geographic objects modeling. In a second step, we propose its transformation to the UML modeling.

Trajectory Optimization of Spray Painting Robot for Complex Curved Surface Based on Exponential Mean Bézier Method

Directory of Open Access Journals (Sweden)

Wei Chen

2017-01-01

Full Text Available Automated tool trajectory planning for spray painting robots is still a challenging problem, especially for a large complex curved surface. This paper presents a new method of trajectory optimization for spray painting robot based on exponential mean Bézier method. The definition and the three theorems of exponential mean Bézier curves are discussed. Then a spatial painting path generation method based on exponential mean Bézier curves is developed. A new simple algorithm for trajectory optimization on complex curved surfaces is introduced. A golden section method is adopted to calculate the values. The experimental results illustrate that the exponential mean Bézier curves enhanced flexibility of the path planning, and the trajectory optimization algorithm achieved satisfactory performance. This method can also be extended to other applications.

Energy optimization and prediction of complex petrochemical industries using an improved artificial neural network approach integrating data envelopment analysis

International Nuclear Information System (INIS)

Han, Yong-Ming; Geng, Zhi-Qiang; Zhu, Qun-Xiong

2016-01-01

Graphical abstract: This paper proposed an energy optimization and prediction of complex petrochemical industries based on a DEA-integrated ANN approach (DEA-ANN). The proposed approach utilizes the DEA model with slack variables for sensitivity analysis to determine the effective decision making units (DMUs) and indicate the optimized direction of the ineffective DMUs. Compared with the traditional ANN approach, the DEA-ANN prediction model is effectively verified by executing a linear comparison between all DMUs and the effective DMUs through the standard data source from the UCI (University of California at Irvine) repository. Finally, the proposed model is validated through an application in a complex ethylene production system of China petrochemical industry. Meanwhile, the optimization result and the prediction value are obtained to reduce energy consumption of the ethylene production system, guide ethylene production and improve energy efficiency. - Highlights: • The DEA-integrated ANN approach is proposed. • The DEA-ANN prediction model is effectively verified through the standard data source from the UCI repository. • The energy optimization and prediction framework of complex petrochemical industries based on the proposed method is obtained. • The proposed method is valid and efficient in improvement of energy efficiency in complex petrochemical plants. - Abstract: Since the complex petrochemical data have characteristics of multi-dimension, uncertainty and noise, it is difficult to accurately optimize and predict the energy usage of complex petrochemical systems. Therefore, this paper proposes a data envelopment analysis (DEA) integrated artificial neural network (ANN) approach (DEA-ANN). The proposed approach utilizes the DEA model with slack variables for sensitivity analysis to determine the effective decision making units (DMUs) and indicate the optimized direction of the ineffective DMUs. Compared with the traditional ANN approach, the DEA

Quantitative Surface Chirality Detection with Sum Frequency Generation Vibrational Spectroscopy: Twin Polarization Angle Approach

International Nuclear Information System (INIS)

Wei, Feng; Xu, Yanyan; Guo, Yuan; Liu, Shi-lin; Wang, Hongfei

2009-01-01

Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG-VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm -1 spectral peak of the S- and R-limonene liquid surfaces are (23.7±0.4)% and (25.4±1.3)%, respectively.

Surface chemistry and microscopy of food powders

Science.gov (United States)

Burgain, Jennifer; Petit, Jeremy; Scher, Joël; Rasch, Ron; Bhandari, Bhesh; Gaiani, Claire

2017-12-01

Despite high industrial and scientific interest, a comprehensive review of the surface science of food powders is still lacking. There is a real gap between scientific concerns of the field and accessible reviews on the subject. The global description of the surface of food powders by multi-scale microscopy approaches seems to be essential in order to investigate their complexity and take advantage of their high innovation potential. Links between these techniques and the interest to develop a multi-analytical approach to investigate scientific questions dealing with powder functionality are discussed in the second part of the review. Finally, some techniques used in others fields and showing promising possibilities in the food powder domain will be highlighted.

Whole-body MRI using a sliding table and repositioning surface coil approach

International Nuclear Information System (INIS)

Takahara, Taro; Kwee, Thomas; Luijten, Peter; Kibune, Satoshi; Ochiai, Reiji; Sakamoto, Tetsuro; Niwa, Tetsu; Van Cauteren, Marc

2010-01-01

To introduce and assess a new way of performing whole-body magnetic resonance imaging (MRI) using a non-integrated surface coil approach as available on most clinical MRI systems worldwide. Ten consecutive asymptomatic subjects prospectively underwent whole-body MRI for health screening. Whole-body MRI included T1-, T2- and diffusion-weighted sequences, and was performed using a non-integrated surface coil to image four different stations without patient repositioning. The four separately acquired stations were merged, creating seamless coronal whole-body T1-, T2- and diffusion-weighted images. Anatomical alignment, image quality at the boundaries of adjacent stations, and overall image quality of all stations were qualitatively assessed. The average time (±SD) taken to change the surface coil from one station to the next station was 53.8 (±7.1) s. The average total extra examination time ± SD was 2 min 41.4 s (±15.3 s). Anatomical alignment, image quality at the boundaries of adjacent stations, and overall image quality of all stations of T1-, T2- and diffusion-weighted whole-body MRI were overall graded as ''good'' to ''excellent''. This study shows that a time-efficient and high-quality whole-body MRI examination can easily be performed by using a non-integrated sliding surface coil approach. (orig.)

A complex systems approach to planning, optimization and decision making for energy networks

International Nuclear Information System (INIS)

Beck, Jessica; Kempener, Ruud; Cohen, Brett; Petrie, Jim

2008-01-01

This paper explores a new approach to planning and optimization of energy networks, using a mix of global optimization and agent-based modeling tools. This approach takes account of techno-economic, environmental and social criteria, and engages explicitly with inherent network complexity in terms of the autonomous decision-making capability of individual agents within the network, who may choose not to act as economic rationalists. This is an important consideration from the standpoint of meeting sustainable development goals. The approach attempts to set targets for energy planning, by determining preferred network development pathways through multi-objective optimization. The viability of such plans is then explored through agent-based models. The combined approach is demonstrated for a case study of regional electricity generation in South Africa, with biomass as feedstock

History of Science, Physics, and Art: A Complex Approach in Brazilian Syllabuses

Science.gov (United States)

Braga, Marco; Guerra, Andreia; Reis, José Claudio

2013-01-01

This paper is about new contents that can be introduced into science education. It is a description of an experience aimed at introducing a complex approach into the final grade of a Brazilian elementary school. The aim is to show the transformation of the conception of space and time from the Middle Ages with the physics of Aristotle to the 20th…

Capturing the experiences of patients across multiple complex interventions: a meta-qualitative approach.

Science.gov (United States)

Webster, Fiona; Christian, Jennifer; Mansfield, Elizabeth; Bhattacharyya, Onil; Hawker, Gillian; Levinson, Wendy; Naglie, Gary; Pham, Thuy-Nga; Rose, Louise; Schull, Michael; Sinha, Samir; Stergiopoulos, Vicky; Upshur, Ross; Wilson, Lynn

2015-09-08

The perspectives, needs and preferences of individuals with complex health and social needs can be overlooked in the design of healthcare interventions. This study was designed to provide new insights on patient perspectives drawing from the qualitative evaluation of 5 complex healthcare interventions. Patients and their caregivers were recruited from 5 interventions based in primary, hospital and community care in Ontario, Canada. We included 62 interviews from 44 patients and 18 non-clinical caregivers. Our team analysed the transcripts from 5 distinct projects. This approach to qualitative meta-evaluation identifies common issues described by a diverse group of patients, therefore providing potential insights into systems issues. This study is a secondary analysis of qualitative data; therefore, no outcome measures were identified. We identified 5 broad themes that capture the patients' experience and highlight issues that might not be adequately addressed in complex interventions. In our study, we found that: (1) the emergency department is the unavoidable point of care; (2) patients and caregivers are part of complex and variable family systems; (3) non-medical issues mediate patients' experiences of health and healthcare delivery; (4) the unanticipated consequences of complex healthcare interventions are often the most valuable; and (5) patient experiences are shaped by the healthcare discourses on medically complex patients. Our findings suggest that key assumptions about patients that inform intervention design need to be made explicit in order to build capacity to better understand and support patients with multiple chronic diseases. Across many health systems internationally, multiple models are being implemented simultaneously that may have shared features and target similar patients, and a qualitative meta-evaluation approach, thus offers an opportunity for cumulative learning at a system level in addition to informing intervention design and

Surface complexation modeling of uranium (Vi) retained onto zirconium diphosphate in presence of organic acids

International Nuclear Information System (INIS)

Almazan T, M. G.; Garcia G, N.; Ordonez R, E.

2010-10-01

In the field of nuclear waste disposal, predictions regarding radionuclide migration through the geosphere, have to take account the effects of natural organic matter. This work presents an investigation of interaction mechanisms between U (Vi) and zirconium diphosphate (ZrP 2 O 7 ) in presence of organic acids (citric acid and oxalic acid). The retention reactions were previously examined using a batch equilibrium method. Previous results showed that U (Vi) retention was more efficient when citric acid or oxalic acid was present in solid surface at lower ph values. In order to determine the retention equilibria for both systems studied, a phosphorescence spectroscopy study was carried out. The experimental data were then fitted using the Constant Capacitance Model included in the FITEQL4.0 code. Previous results concerning surface characterization of ZrP 2 O 7 (surface sites density and surface acidity constants) were used to constraint the modeling. The best fit for U (Vi)/citric acid/ZrP 2 O 7 and U (Vi)/oxalic acid/ZrP 2 O 7 systems considered the formation of a ternary surface complex. (Author)

Removal of radioactive cesium from surface soils solidified using polyion complex. Rapid communication for decontamination test at Iitate-mura in Fukushima Prefecture

International Nuclear Information System (INIS)

Naganawa, Hirochika; Yanase, Nobuyuki; Mitamura, Hisayoshi; Nagano, Tetsushi; Yoshida, Zenko; Kumazawa, Noriyuki; Saitoh, Hiroshi; Kashima, Kaoru; Fukuda, Tatsuya; Tanaka, Shun-ichi

2011-01-01

We tried the decontamination of surface soils for three types of agricultural land at Nagadoro district of Iitate-mura (village) in Fukushima Prefecture, which is highly contaminated by deposits of radionuclides from the plume released from the Fukushima Daiichi nuclear power plant. The decontamination method consisted of the peeling of surface soils solidified using a polyion complex, which was formed from a salt solution of polycations and polyanions. Two types of polyion complex solution were applied to an upland field in a plastic greenhouse, a pasture, and a paddy field. The decontamination efficiency of the surface soils reached 90%, and dust release was effectively suppressed during the removal of surface soils. (author)

Sorption of trivalent lanthanides and actinides onto montmorillonite: Macroscopic, thermodynamic and structural evidence for ternary hydroxo and carbonato surface complexes on multiple sorption sites.

Science.gov (United States)

Fernandes, M Marques; Scheinost, A C; Baeyens, B

2016-08-01

The credibility of long-term safety assessments of radioactive waste repositories may be greatly enhanced by a molecular level understanding of the sorption processes onto individual minerals present in the near- and far-fields. In this study we couple macroscopic sorption experiments to surface complexation modelling and spectroscopic investigations, including extended X-ray absorption fine structure (EXAFS) and time-resolved laser fluorescence spectroscopies (TRLFS), to elucidate the uptake mechanism of trivalent lanthanides and actinides (Ln/An(III)) by montmorillonite in the absence and presence of dissolved carbonate. Based on the experimental sorption isotherms for the carbonate-free system, the previously developed 2 site protolysis non electrostatic surface complexation and cation exchange (2SPNE SC/CE) model needed to be complemented with an additional surface complexation reaction onto weak sites. The fitting of sorption isotherms in the presence of carbonate required refinement of the previously published model by reducing the strong site capacity and by adding the formation of Ln/An(III)-carbonato complexes both on strong and weak sites. EXAFS spectra of selected Am samples and TRLFS spectra of selected Cm samples corroborate the model assumptions by showing the existence of different surface complexation sites and evidencing the formation of Ln/An(III) carbonate surface complexes. In the absence of carbonate and at low loadings, Ln/An(III) form strong inner-sphere complexes through binding to three Al(O,OH)6 octahedra, most likely by occupying vacant sites in the octahedral layers of montmorillonite, which are exposed on {010} and {110} edge faces. At higher loadings, Ln/An(III) binds to only one Al octahedron, forming a weaker, edge-sharing surface complex. In the presence of carbonate, we identified a ternary mono- or dicarbonato Ln/An(III) complex binding directly to one Al(O,OH)6 octahedron, revealing that type-A ternary complexes form with the one

Cyclophilin B mediates cyclosporin A incorporation in human blood T-lymphocytes through the specific binding of complexed drug to the cell surface.

Science.gov (United States)

Allain, F; Denys, A; Spik, G

1996-07-15

Cyclophilin B (CyPB) is a cyclosporin A (CsA)-binding protein located within intracellular vesicles and released in biological fluids. We recently reported the specific binding of this protein to T-cell surface receptor which is internalized even in the presence of CsA. These results suggest that CyPB might target the drug to lymphocytes and consequently modify its activity. To verify this hypothesis, we have first investigated the binding capacity and internalization of the CsA-CyPB complex in human peripheral blood T-lymphocytes and secondly compared the inhibitory effect of both free and CyPB-complexed CsA on the CD3-induced activation and proliferation of T-cells. Here, we present evidence that both the CsA-CyPB complex and free CyPB bind to the T-lymphocyte surface, with similar values of Kd and number of sites. At 37 degrees C, the complex is internalized but, in contrast to the protein, the drug is accumulated within the cell. Moreover, CyPB receptors are internalized together with the ligand and rapidly recycled to the cell surface. Finally, we demonstrate that CyPB-complexed CsA remains as efficient as uncomplexed CsA and that CyPB enhances the immunosuppressive activity of the drug. Taken together, our results support the hypothesis that surface CyPB receptors may be related to the selective and variable action of CsA, through specific binding and targeting of the CyPB-CsA complex to peripheral blood T-lymphocytes.

Application of a surface complexation model to the interactions of Pu and Am with Esk Estuary sediments

International Nuclear Information System (INIS)

Turner, D.R.; Knox, S.; Titley, J.G.; Hamilton-Taylor, J.; Kelly, M.; Williams, G.

1990-10-01

Previous work has shown that Pu is remobilised from Esk sediments at low salinities of overlying water. A constant capacitance surface complexation model has been developed in order to understand and model the chemical processes occurring. The model is based on detailed chemical characterisation of sediment samples from the estuary. The following measurements were carried out to provide input parameters for the model: specific surface area; total surface sites (tritium exchange); proton and major ion exchange (potentiometric titration); and actinide (Pu and Am) partition coefficient as a function of pH and salinity at sediment and actinide concentrations typical of the Esk. (author)

How to Assess Professional Competencies in Education for Sustainability?: An Approach from a Perspective of Complexity

Science.gov (United States)

Garcia, Maria Rosa; Junyent, Mercè; Fonolleda, Marta

2017-01-01

Purpose: This study aims to contribute to the professional competency approach in Education for Sustainability (ES) from the perspective of complexity and to the assessment of these competencies. Design/methodology/approach: A qualitative research process was used, which consisted of two main phases--a documentary analysis of the internationally…

Dynamic Inversion of Global Surface Microwave Emissivity Using a 1DVAR Approach

Directory of Open Access Journals (Sweden)

Sid-Ahmed Boukabara

2018-04-01

Full Text Available A variational inversion scheme is used to extract microwave emissivity spectra from brightness temperatures over a multitude of surface types. The scheme is called the Microwave Integrated Retrieval System and has been implemented operationally since 2007 at NOAA. This study focuses on the Advance Microwave Sounding Unit (AMSU/MHS pair onboard the NOAA-18 platform, but the algorithm is applied routinely to multiple microwave sensors, including the Advanced Technology Microwave Sounder (ATMS on Suomi-National Polar-orbiting Partnership (SNPP, Special Sensor Microwave Imager/Sounder (SSMI/S on the Defense Meteorological Satellite Program (DMSP flight units, as well as to the Global Precipitation Mission (GPM Microwave Imager (GMI, to name a few. The emissivity spectrum retrieval is entirely based on a physical approach. To optimize the use of information content from the measurements, the emissivity is extracted simultaneously with other parameters impacting the measurements, namely, the vertical profiles of temperature, moisture and cloud, as well as the skin temperature and hydrometeor parameters when rain or ice are present. The final solution is therefore a consistent set of parameters that fit the measured brightness temperatures within the instrument noise level. No ancillary data are needed to perform this dynamic emissivity inversion. By allowing the emissivity to be part of the retrieved state vector, it becomes easy to handle the pixel-to-pixel variation in the emissivity over non-oceanic surfaces. This is particularly important in highly variable surface backgrounds. The retrieved emissivity spectrum by itself is of value (as a wetness index for instance, but it is also post-processed to determine surface geophysical parameters. Among the parameters retrieved from the emissivity using this approach are snow cover, snow water equivalent and effective grain size over snow-covered surfaces, sea-ice concentration and age from ice

Optical surfacing via linear ion source

International Nuclear Information System (INIS)

Wu, Lixiang; Wei, Chaoyang; Shao, Jianda

2017-01-01

We present a concept of surface decomposition extended from double Fourier series to nonnegative sinusoidal wave surfaces, on the basis of which linear ion sources apply to the ultra-precision fabrication of complex surfaces and diffractive optics. The modified Fourier series, or sinusoidal wave surfaces, build a relationship between the fabrication process of optical surfaces and the surface characterization based on power spectral density (PSD) analysis. Also, we demonstrate that the one-dimensional scanning of linear ion source is applicable to the removal of mid-spatial frequency (MSF) errors caused by small-tool polishing in raster scan mode as well as the fabrication of beam sampling grating of high diffractive uniformity without a post-processing procedure. The simulation results show that optical fabrication with linear ion source is feasible and even of higher output efficiency compared with the conventional approach.

Optical surfacing via linear ion source

Energy Technology Data Exchange (ETDEWEB)

Wu, Lixiang, E-mail: wulx@hdu.edu.cn [Key Lab of RF Circuits and Systems of Ministry of Education, Zhejiang Provincial Key Lab of LSI Design, Microelectronics CAD Center, College of Electronics and Information, Hangzhou Dianzi University, Hangzhou (China); Wei, Chaoyang, E-mail: siomwei@siom.ac.cn [Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China); Shao, Jianda, E-mail: jdshao@siom.ac.cn [Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China)

2017-04-15

We present a concept of surface decomposition extended from double Fourier series to nonnegative sinusoidal wave surfaces, on the basis of which linear ion sources apply to the ultra-precision fabrication of complex surfaces and diffractive optics. The modified Fourier series, or sinusoidal wave surfaces, build a relationship between the fabrication process of optical surfaces and the surface characterization based on power spectral density (PSD) analysis. Also, we demonstrate that the one-dimensional scanning of linear ion source is applicable to the removal of mid-spatial frequency (MSF) errors caused by small-tool polishing in raster scan mode as well as the fabrication of beam sampling grating of high diffractive uniformity without a post-processing procedure. The simulation results show that optical fabrication with linear ion source is feasible and even of higher output efficiency compared with the conventional approach.

Shotgun proteomic analytical approach for studying proteins adsorbed onto liposome surface

KAUST Repository

Capriotti, Anna Laura

2011-07-02

The knowledge about the interaction between plasma proteins and nanocarriers employed for in vivo delivery is fundamental to understand their biodistribution. Protein adsorption onto nanoparticle surface (protein corona) is strongly affected by vector surface characteristics. In general, the primary interaction is thought to be electrostatic, thus surface charge of carrier is supposed to play a central role in protein adsorption. Because protein corona composition can be critical in modifying the interactive surface that is recognized by cells, characterizing its formation onto lipid particles may serve as a fundamental predictive model for the in vivo efficiency of a lipidic vector. In the present work, protein coronas adsorbed onto three differently charged cationic liposome formulations were compared by a shotgun proteomic approach based on nano-liquid chromatography-high-resolution mass spectrometry. About 130 proteins were identified in each corona, with only small differences between the different cationic liposome formulations. However, this study could be useful for the future controlled design of colloidal drug carriers and possibly in the controlled creation of biocompatible surfaces of other devices that come into contact with proteins into body fluids. © 2011 Springer-Verlag.

A modular approach to creating large engineered cartilage surfaces.

Science.gov (United States)

Ford, Audrey C; Chui, Wan Fung; Zeng, Anne Y; Nandy, Aditya; Liebenberg, Ellen; Carraro, Carlo; Kazakia, Galateia; Alliston, Tamara; O'Connell, Grace D

2018-01-23

Native articular cartilage has limited capacity to repair itself from focal defects or osteoarthritis. Tissue engineering has provided a promising biological treatment strategy that is currently being evaluated in clinical trials. However, current approaches in translating these techniques to developing large engineered tissues remains a significant challenge. In this study, we present a method for developing large-scale engineered cartilage surfaces through modular fabrication. Modular Engineered Tissue Surfaces (METS) uses the well-known, but largely under-utilized self-adhesion properties of de novo tissue to create large scaffolds with nutrient channels. Compressive mechanical properties were evaluated throughout METS specimens, and the tensile mechanical strength of the bonds between attached constructs was evaluated over time. Raman spectroscopy, biochemical assays, and histology were performed to investigate matrix distribution. Results showed that by Day 14, stable connections had formed between the constructs in the METS samples. By Day 21, bonds were robust enough to form a rigid sheet and continued to increase in size and strength over time. Compressive mechanical properties and glycosaminoglycan (GAG) content of METS and individual constructs increased significantly over time. The METS technique builds on established tissue engineering accomplishments of developing constructs with GAG composition and compressive properties approaching native cartilage. This study demonstrated that modular fabrication is a viable technique for creating large-scale engineered cartilage, which can be broadly applied to many tissue engineering applications and construct geometries. Copyright © 2017 Elsevier Ltd. All rights reserved.

Hierarchical surfaces for enhanced self-cleaning applications

Science.gov (United States)

Fernández, Ariadna; Francone, Achille; Thamdrup, Lasse H.; Johansson, Alicia; Bilenberg, Brian; Nielsen, Theodor; Guttmann, Markus; Sotomayor Torres, Clivia M.; Kehagias, Nikolaos

2017-04-01

In this study we present a flexible and adaptable fabrication method to create complex hierarchical structures over inherently hydrophobic resist materials. We have tested these surfaces for their superhydrophobic behaviour and successfully verified their self-cleaning properties. The followed approach allow us to design and produce superhydrophobic surfaces in a reproducible manner. We have analysed different combination of hierarchical micro-nanostructures for their application to self-cleaning surfaces. A static contact angle value of 170° with a hysteresis of 4° was achieved without the need of any additional chemical treatment on the fabricated hierarchical structures. Dynamic effects were analysed on these surfaces, obtaining a remarkable self-cleaning effect as well as a good robustness over impacting droplets.

Evaluation of complex integrated care programmes: the approach in North West London

Science.gov (United States)

Greaves, Felix; Pappas, Yannis; Bardsley, Martin; Harris, Matthew; Curry, Natasha; Holder, Holly; Blunt, Ian; Soljak, Michael; Gunn, Laura; Majeed, Azeem; Car, Josip

2013-01-01

Background Several local attempts to introduce integrated care in the English National Health Service have been tried, with limited success. The Northwest London Integrated Care Pilot attempts to improve the quality of care of the elderly and people with diabetes by providing a novel integration process across primary, secondary and social care organisations. It involves predictive risk modelling, care planning, multidisciplinary management of complex cases and an information technology tool to support information sharing. This paper sets out the evaluation approach adopted to measure its effect. Study design We present a mixed methods evaluation methodology. It includes a quantitative approach measuring changes in service utilization, costs, clinical outcomes and quality of care using routine primary and secondary data sources. It also contains a qualitative component, involving observations, interviews and focus groups with patients and professionals, to understand participant experiences and to understand the pilot within the national policy context. Theory and discussion This study considers the complexity of evaluating a large, multi-organisational intervention in a changing healthcare economy. We locate the evaluation within the theory of evaluation of complex interventions. We present the specific challenges faced by evaluating an intervention of this sort, and the responses made to mitigate against them. Conclusions We hope this broad, dynamic and responsive evaluation will allow us to clarify the contribution of the pilot, and provide a potential model for evaluation of other similar interventions. Because of the priority given to the integrated agenda by governments internationally, the need to develop and improve strong evaluation methodologies remains strikingly important. PMID:23687478

Evaluation of complex integrated care programmes: the approach in North West London

Directory of Open Access Journals (Sweden)

Felix Greaves

2013-03-01

Full Text Available Background: Several local attempts to introduce integrated care in the English National Health Service have been tried, with limited success. The Northwest London Integrated Care Pilot attempts to improve the quality of care of the elderly and people with diabetes by providing a novel integration process across primary, secondary and social care organisations. It involves predictive risk modelling, care planning, multidisciplinary management of complex cases and an information technology tool to support information sharing. This paper sets out the evaluation approach adopted to measure its effect. Study design: We present a mixed methods evaluation methodology. It includes a quantitative approach measuring changes in service utilization, costs, clinical outcomes and quality of care using routine primary and secondary data sources. It also contains a qualitative component, involving observations, interviews and focus groups with patients and professionals, to understand participant experiences and to understand the pilot within the national policy context. Theory and discussion: This study considers the complexity of evaluating a large, multi-organisational intervention in a changing healthcare economy. We locate the evaluation within the theory of evaluation of complex interventions. We present the specific challenges faced by evaluating an intervention of this sort, and the responses made to mitigate against them. Conclusions: We hope this broad, dynamic and responsive evaluation will allow us to clarify the contribution of the pilot, and provide a potential model for evaluation of other similar interventions. Because of the priority given to the integrated agenda by governments internationally, the need to develop and improve strong evaluation methodologies remains strikingly important

Evaluation of complex integrated care programmes: the approach in North West London

Directory of Open Access Journals (Sweden)

Felix Greaves

2013-03-01

Full Text Available Background: Several local attempts to introduce integrated care in the English National Health Service have been tried, with limited success. The Northwest London Integrated Care Pilot attempts to improve the quality of care of the elderly and people with diabetes by providing a novel integration process across primary, secondary and social care organisations. It involves predictive risk modelling, care planning, multidisciplinary management of complex cases and an information technology tool to support information sharing. This paper sets out the evaluation approach adopted to measure its effect.Study design: We present a mixed methods evaluation methodology. It includes a quantitative approach measuring changes in service utilization, costs, clinical outcomes and quality of care using routine primary and secondary data sources. It also contains a qualitative component, involving observations, interviews and focus groups with patients and professionals, to understand participant experiences and to understand the pilot within the national policy context.Theory and discussion: This study considers the complexity of evaluating a large, multi-organisational intervention in a changing healthcare economy. We locate the evaluation within the theory of evaluation of complex interventions. We present the specific challenges faced by evaluating an intervention of this sort, and the responses made to mitigate against them.Conclusions: We hope this broad, dynamic and responsive evaluation will allow us to clarify the contribution of the pilot, and provide a potential model for evaluation of other similar interventions. Because of the priority given to the integrated agenda by governments internationally, the need to develop and improve strong evaluation methodologies remains strikingly important

On using the Hilbert transform for blind identification of complex modes: A practical approach

Science.gov (United States)

Antunes, Jose; Debut, Vincent; Piteau, Pilippe; Delaune, Xavier; Borsoi, Laurent

2018-01-01

The modal identification of dynamical systems under operational conditions, when subjected to wide-band unmeasured excitations, is today a viable alternative to more traditional modal identification approaches based on processing sets of measured FRFs or impulse responses. Among current techniques for performing operational modal identification, the so-called blind identification methods are the subject of considerable investigation. In particular, the SOBI (Second-Order Blind Identification) method was found to be quite efficient. SOBI was originally developed for systems with normal modes. To address systems with complex modes, various extension approaches have been proposed, in particular: (a) Using a first-order state-space formulation for the system dynamics; (b) Building complex analytic signals from the measured responses using the Hilbert transform. In this paper we further explore the latter option, which is conceptually interesting while preserving the model order and size. Focus is on applicability of the SOBI technique for extracting the modal responses from analytic signals built from a set of vibratory responses. The novelty of this work is to propose a straightforward computational procedure for obtaining the complex cross-correlation response matrix to be used for the modal identification procedure. After clarifying subtle aspects of the general theoretical framework, we demonstrate that the correlation matrix of the analytic responses can be computed through a Hilbert transform of the real correlation matrix, so that the actual time-domain responses are no longer required for modal identification purposes. The numerical validation of the proposed technique is presented based on time-domain simulations of a conceptual physical multi-modal system, designed to display modes ranging from normal to highly complex, while keeping modal damping low and nearly independent of the modal complexity, and which can prove very interesting in test bench

Reliability of surface EMG measurements from the suprahyoid muscle complex

DEFF Research Database (Denmark)

Kothari, Mohit; Stubbs, Peter William; Pedersen, Asger Roer

2017-01-01

of using the suprahyoid muscle complex (SMC) using surface electromyography (sEMG) to assess changes to neural pathways by determining the reliability of measurements in healthy participants over days. Methods: Seventeen healthy participants were recruited. Measurements were performed twice with one week...... on stimulus type/intensity) had significantly different MEP values between day 1 and day 2 for single pulse and paired pulse TMS. A large stimulus artefact resulted in MEP responses that could not be assessed in four participants. Conclusions: The assessment of the SMC using sEMG following TMS was poorly...... reliable for ≈50% of participants. Although using sEMG to assess swallowing musculature function is easier to perform clinically and more comfortable to patients than invasive measures, as the measurement of muscle activity using TMS is unreliable, the use of sEMG for this muscle group is not recommended...

Surface speciation of yttrium and neodymium sorbed on rutile: Interpretations using the charge distribution model

Science.gov (United States)

Ridley, Moira K.; Hiemstra, Tjisse; Machesky, Michael L.; Wesolowski, David J.; van Riemsdijk, Willem H.

2012-10-01

The adsorption of Y3+ and Nd3+ onto rutile has been evaluated over a wide range of pH (3-11) and surface loading conditions, as well as at two ionic strengths (0.03 and 0.3 m), and temperatures (25 and 50 °C). The experimental results reveal the same adsorption behavior for the two trivalent ions onto the rutile surface, with Nd3+ first adsorbing at slightly lower pH values. The adsorption of both Y3+ and Nd3+ commences at pH values below the pHznpc of rutile. The experimental results were evaluated using a charge distribution (CD) and multisite complexation (MUSIC) model, and Basic Stern layer description of the electric double layer (EDL). The coordination geometry of possible surface complexes were constrained by molecular-level information obtained from X-ray standing wave measurements and molecular dynamic (MD) simulation studies. X-ray standing wave measurements showed an inner-sphere tetradentate complex for Y3+ adsorption onto the (1 1 0) rutile surface (Zhang et al., 2004b). The MD simulation studies suggest additional bidentate complexes may form. The CD values for all surface species were calculated based on a bond valence interpretation of the surface complexes identified by X-ray and MD. The calculated CD values were corrected for the effect of dipole orientation of interfacial water. At low pH, the tetradentate complex provided excellent fits to the Y3+ and Nd3+ experimental data. The experimental and surface complexation modeling results show a strong pH dependence, and suggest that the tetradentate surface species hydrolyze with increasing pH. Furthermore, with increased surface loading of Y3+ on rutile the tetradentate binding mode was augmented by a hydrolyzed-bidentate Y3+ surface complex. Collectively, the experimental and surface complexation modeling results demonstrate that solution chemistry and surface loading impacts Y3+ surface speciation. The approach taken of incorporating molecular-scale information into surface complexation models

Tetrahedral cluster and pseudo molecule: New approaches to Calculate Absolute Surface Energy of Zinc Blende (111)/(-1-1-1) Surface

Science.gov (United States)

Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(-1-1-1) surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. We would like to thank Su-huai Wei for helpful discussions. Computing resources were provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project.

Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm.

Science.gov (United States)

Zhang, Qing; Beard, Daniel A; Schlick, Tamar

2003-12-01

Salt-mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy calculations. Implicit solvent models are one way to simplify the model and associated calculations, but they are generally used in combination with standard atomic models for the solute. To approximate electrostatics interactions in models on the polymer level (e.g., supercoiled DNA) that are simulated over long times (e.g., milliseconds) using Brownian dynamics, Beard and Schlick have developed the DiSCO (Discrete Surface Charge Optimization) algorithm. DiSCO represents a macromolecular complex by a few hundred discrete charges on a surface enclosing the system modeled by the Debye-Hückel (screened Coulombic) approximation to the Poisson-Boltzmann equation, and treats the salt solution as continuum solvation. DiSCO can represent the nucleosome core particle (>12,000 atoms), for example, by 353 discrete surface charges distributed on the surfaces of a large disk for the nucleosome core particle and a slender cylinder for the histone tail; the charges are optimized with respect to the Poisson-Boltzmann solution for the electric field, yielding a approximately 5.5% residual. Because regular surfaces enclosing macromolecules are not sufficiently general and may be suboptimal for certain systems, we develop a general method to construct irregular models tailored to the geometry of macromolecules. We also compare charge optimization based on both the electric field and electrostatic potential refinement. Results indicate that irregular surfaces can lead to a more accurate approximation (lower residuals), and the refinement in terms of the electric field is more robust. We also show that surface smoothing for irregular models is important, that the charge optimization (by the TNPACK

Self-consistent approach to x-ray reflection from rough surfaces

International Nuclear Information System (INIS)

Feranchuk, I. D.; Feranchuk, S. I.; Ulyanenkov, A. P.

2007-01-01

A self-consistent analytical approach for specular x-ray reflection from interfaces with transition layers [I. D. Feranchuk et al., Phys. Rev. B 67, 235417 (2003)] based on the distorted-wave Born approximation (DWBA) is used for the description of coherent and incoherent x-ray scattering from rough surfaces and interfaces. This approach takes into account the transformation of the modeling transition layer profile at the interface, which is caused by roughness correlations. The reflection coefficients for each DWBA order are directly calculated without phenomenological assumptions on their exponential decay at large scattering angles. Various regions of scattering angles are discussed, which show qualitatively different dependence of the reflection coefficient on the scattering angle. The experimental data are analyzed using the method developed

Trapping of diffusing particles by striped cylindrical surfaces. Boundary homogenization approach

Science.gov (United States)

Dagdug, Leonardo; Berezhkovskii, Alexander M.; Skvortsov, Alexei T.

2015-01-01

We study trapping of diffusing particles by a cylindrical surface formed by rolling a flat surface, containing alternating absorbing and reflecting stripes, into a tube. For an arbitrary stripe orientation with respect to the tube axis, this problem is intractable analytically because it requires dealing with non-uniform boundary conditions. To bypass this difficulty, we use a boundary homogenization approach which replaces non-uniform boundary conditions on the tube wall by an effective uniform partially absorbing boundary condition with properly chosen effective trapping rate. We demonstrate that the exact solution for the effective trapping rate, known for a flat, striped surface, works very well when this surface is rolled into a cylindrical tube. This is shown for both internal and external problems, where the particles diffuse inside and outside the striped tube, at three orientations of the stripe direction with respect to the tube axis: (a) perpendicular to the axis, (b) parallel to the axis, and (c) at the angle of π/4 to the axis. PMID:26093574

Book Review: Water Diplomacy: A Negotiated Approach to Managing Complex Water Networks

Science.gov (United States)

Hossain, Faisal

2013-01-01

All nations have built their economies around water that is naturally available. Almost all sectors of the economy depend on water. Yet there is conflict among various users for the finite amount of water that is available. Managers and practitioners have long held the notion that competition rather than collaboration is the solution when there is conflict. Water Diplomacy: A Negotiated Approach to Managing Complex Water Networks, by Shafiqul Islam and Lawrence Susskind, provides a refreshingly compelling alternative to overcoming water conflicts. The book argues that the dynamic sociopolitical and socioeconomic constraints of water resources are best addressed in a "diplomacy" framework. The book rebuts, using several case studies, the technically rigid competition approach of today's water sharing practice.

Integrated Approach for Understanding Impurity Adsorption on Calcite: Mechanisms for Micro-scale Surface Phenomena

Science.gov (United States)

Vinson, M. D.; Arvidson, R. S.; Luttge, A.

2004-12-01

A longstanding goal within the field of environmental geochemistry has been the development of a fundamental understanding of the kinetics that governs the interactions of solution-borne impurities with the calcite mineral surface. Recent dissolution experiments using Mg2+, Mn2+, and Sr2+ have shown distinct differences in the interaction of these three impurity ions with the calcite crystal surface. Because the dissolution of carbonate minerals in soils and sediments influences the uptake and migration of groundwater contaminants, a rigorous understanding of the basic processes that occur at the mineral-fluid interface is necessary. We have used vertical scanning interferometry (VSI) coupled with scanning probe microscopy (SPM) to examine calcite crystal dissolution in the presence of Mg2+, Mn2+, and Sr2+, all known dissolution inhibitors and possible groundwater contaminants. We have studied the kinetics of impurity-crystal interactions at a pH 8.8, and in the presence or absence of dissolved inorganic carbon. Our data show that, when individually introduced into undersaturated solutions, Mg2+ and Mn2+ are shown to activate the calcite crystal surface, resulting in enhanced etch pit nucleation rates and step density. Conversely, Sr2+ is shown to cause passivation of the calcite surface. The effect is intensified when solutions are saturated with respect to atmospheric CO2. Results indicate that aqueous CO32- (or HCO3-) may influence how aqueous metal ionic complexes interact with the crystal surface. Furthermore, the influence is differently exhibited, and passivation or activation ultimately depends on the properties of the diffusing metal ion or metal-hydroxide complex. These properties include for example, differences in hydration enthalpy, the effective ionic radius, and electron shell configuration.

Bipodal surface organometallic complexes with surface N-donor ligands and application to the catalytic cleavage of C-H and C-C bonds in n -Butane

KAUST Repository

Bendjeriou-Sedjerari, Anissa

2013-11-27

We present a new generation of "true vicinal" functions well-distributed on the inner surface of SBA15: [(Sî - Si-NH 2)(≡Si-OH)] (1) and [(≡Si-NH2)2] (2). From these amine-modified SBA15s, two new well-defined surface organometallic species [(≡Si-NH-)(≡Si-O-)]Zr(CH2tBu) 2 (3) and [(≡Si-NH-)2]Zr(CH2tBu) 2 (4) have been obtained by reaction with Zr(CH2tBu) 4. The surfaces were characterized with 2D multiple-quantum 1H-1H NMR and infrared spectroscopies. Energy-filtered transmission electron microscopy (EFTEM), mass balance, and elemental analysis unambiguously proved that Zr(CH2tBu)4 reacts with these vicinal amine-modified surfaces to give mainly bipodal bis(neopentyl)zirconium complexes (3) and (4), uniformly distributed in the channels of SBA15. (3) and (4) react with hydrogen to give the homologous hydrides (5) and (6). Hydrogenolysis of n-butane catalyzed by these hydrides was carried out at low temperature (100 C) and low pressure (1 atm). While (6) exhibits a bis(silylamido)zirconium bishydride, [(≡Si-NH-)2]Zr(H) 2 (6a) (60%), and a bis(silylamido)silyloxozirconium monohydride, [(≡Si-NH-)2(≡Si-O-)]ZrH (6b) (40%), (5) displays a new surface organometallic complex characterized by an 1H NMR signal at 14.46 ppm. The latter is assigned to a (silylimido)(silyloxo)zirconium monohydride, [(≡Si-Nî)(≡Si-O-)]ZrH (5b) (30%), coexistent with a (silylamido)(silyloxo)zirconium bishydride, [(≡Si-NH-)(≡Si-O-)] Zr(H)2 (5a) (45%), and a silylamidobis(silyloxo)zirconium monohydride, [(≡Si-NH-)(≡Si-O-)2]ZrH (5c) (25%). Surprisingly, nitrogen surface ligands possess catalytic properties already encountered with silicon oxide surfaces, but interestingly, catalyst (5) with chelating [N,O] shows better activity than (6) with chelating [N,N]. © 2013 American Chemical Society.

Bipodal surface organometallic complexes with surface N-donor ligands and application to the catalytic cleavage of C-H and C-C bonds in n -Butane

KAUST Repository

Bendjeriou-Sedjerari, Anissa; Azzi, Joachim; Abou-Hamad, Edy; Anjum, Dalaver H.; Pasha, Fahran A.; Huang, Kuo-Wei; Emsley, Lyndon; Basset, Jean-Marie

2013-01-01

We present a new generation of "true vicinal" functions well-distributed on the inner surface of SBA15: [(Sî - Si-NH 2)(≡Si-OH)] (1) and [(≡Si-NH2)2] (2). From these amine-modified SBA15s, two new well-defined surface organometallic species [(≡Si-NH-)(≡Si-O-)]Zr(CH2tBu) 2 (3) and [(≡Si-NH-)2]Zr(CH2tBu) 2 (4) have been obtained by reaction with Zr(CH2tBu) 4. The surfaces were characterized with 2D multiple-quantum 1H-1H NMR and infrared spectroscopies. Energy-filtered transmission electron microscopy (EFTEM), mass balance, and elemental analysis unambiguously proved that Zr(CH2tBu)4 reacts with these vicinal amine-modified surfaces to give mainly bipodal bis(neopentyl)zirconium complexes (3) and (4), uniformly distributed in the channels of SBA15. (3) and (4) react with hydrogen to give the homologous hydrides (5) and (6). Hydrogenolysis of n-butane catalyzed by these hydrides was carried out at low temperature (100 C) and low pressure (1 atm). While (6) exhibits a bis(silylamido)zirconium bishydride, [(≡Si-NH-)2]Zr(H) 2 (6a) (60%), and a bis(silylamido)silyloxozirconium monohydride, [(≡Si-NH-)2(≡Si-O-)]ZrH (6b) (40%), (5) displays a new surface organometallic complex characterized by an 1H NMR signal at 14.46 ppm. The latter is assigned to a (silylimido)(silyloxo)zirconium monohydride, [(≡Si-Nî)(≡Si-O-)]ZrH (5b) (30%), coexistent with a (silylamido)(silyloxo)zirconium bishydride, [(≡Si-NH-)(≡Si-O-)] Zr(H)2 (5a) (45%), and a silylamidobis(silyloxo)zirconium monohydride, [(≡Si-NH-)(≡Si-O-)2]ZrH (5c) (25%). Surprisingly, nitrogen surface ligands possess catalytic properties already encountered with silicon oxide surfaces, but interestingly, catalyst (5) with chelating [N,O] shows better activity than (6) with chelating [N,N]. © 2013 American Chemical Society.

Enhanced electrokinetic remediation of lead-contaminated soil by complexing agents and approaching anodes.

Science.gov (United States)

Zhang, Tao; Zou, Hua; Ji, Minhui; Li, Xiaolin; Li, Liqiao; Tang, Tang

2014-02-01

Optimizing process parameters that affect the remediation time and power consumption can improve the treatment efficiency of the electrokinetic remediation as well as determine the cost of a remediation action. Lab-scale electrokinetic remediation of Pb-contaminated soils was investigated for the effect of complexant ethylenediaminetetraacetic acid (EDTA) and acetic acid and approaching anode on the removal efficiency of Pb. When EDTA was added to the catholyte, EDTA dissolved insoluble Pb in soils to form soluble Pb-EDTA complexes, increasing Pb mobility and accordingly removal efficiency. The removal efficiency was enhanced from 47.8 to 61.5 % when the EDTA concentration was increased from 0.1 to 0.2 M, showing that EDTA played an important role in remediation. And the migration rate of Pb was increased to 72.3 % when both EDTA and acetic acid were used in the catholyte. The "approaching anode electrokinetic remediation" process in the presence of both EDTA and acetic acid had a higher Pb-removal efficiency with an average efficiency of 83.8 %. The efficiency of electrokinetic remediation was closely related to Pb speciation. Exchangeable and carbonate-bounded Pb were likely the forms which could be removed. All results indicate that the approaching anode method in the presence of EDTA and acetic acid is an advisable choice for electrokinetic remediation of Pb-contaminated soil.

Cortical complexity in bipolar disorder applying a spherical harmonics approach.

Science.gov (United States)

Nenadic, Igor; Yotter, Rachel A; Dietzek, Maren; Langbein, Kerstin; Sauer, Heinrich; Gaser, Christian

2017-05-30

Recent studies using surface-based morphometry of structural magnetic resonance imaging data have suggested that some changes in bipolar disorder (BP) might be neurodevelopmental in origin. We applied a novel analysis of cortical complexity based on fractal dimensions in high-resolution structural MRI scans of 18 bipolar disorder patients and 26 healthy controls. Our region-of-interest based analysis revealed increases in fractal dimensions (in patients relative to controls) in left lateral orbitofrontal cortex and right precuneus, and decreases in right caudal middle frontal, entorhinal cortex, and right pars orbitalis, and left fusiform and posterior cingulate cortices. While our analysis is preliminary, it suggests that early neurodevelopmental pathologies might contribute to bipolar disorder, possibly through genetic mechanisms. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

Large eddy simulation modeling of particle-laden flows in complex terrain

Science.gov (United States)

Salesky, S.; Giometto, M. G.; Chamecki, M.; Lehning, M.; Parlange, M. B.

2017-12-01

The transport, deposition, and erosion of heavy particles over complex terrain in the atmospheric boundary layer is an important process for hydrology, air quality forecasting, biology, and geomorphology. However, in situ observations can be challenging in complex terrain due to spatial heterogeneity. Furthermore, there is a need to develop numerical tools that can accurately represent the physics of these multiphase flows over complex surfaces. We present a new numerical approach to accurately model the transport and deposition of heavy particles in complex terrain using large eddy simulation (LES). Particle transport is represented through solution of the advection-diffusion equation including terms that represent gravitational settling and inertia. The particle conservation equation is discretized in a cut-cell finite volume framework in order to accurately enforce mass conservation. Simulation results will be validated with experimental data, and numerical considerations required to enforce boundary conditions at the surface will be discussed. Applications will be presented in the context of snow deposition and transport, as well as urban dispersion.

Penalising Model Component Complexity: A Principled, Practical Approach to Constructing Priors

KAUST Repository

Simpson, Daniel

2017-04-06

In this paper, we introduce a new concept for constructing prior distributions. We exploit the natural nested structure inherent to many model components, which defines the model component to be a flexible extension of a base model. Proper priors are defined to penalise the complexity induced by deviating from the simpler base model and are formulated after the input of a user-defined scaling parameter for that model component, both in the univariate and the multivariate case. These priors are invariant to repa-rameterisations, have a natural connection to Jeffreys\\' priors, are designed to support Occam\\'s razor and seem to have excellent robustness properties, all which are highly desirable and allow us to use this approach to define default prior distributions. Through examples and theoretical results, we demonstrate the appropriateness of this approach and how it can be applied in various situations.

Penalising Model Component Complexity: A Principled, Practical Approach to Constructing Priors

KAUST Repository

Simpson, Daniel; Rue, Haavard; Riebler, Andrea; Martins, Thiago G.; Sø rbye, Sigrunn H.

2017-01-01

In this paper, we introduce a new concept for constructing prior distributions. We exploit the natural nested structure inherent to many model components, which defines the model component to be a flexible extension of a base model. Proper priors are defined to penalise the complexity induced by deviating from the simpler base model and are formulated after the input of a user-defined scaling parameter for that model component, both in the univariate and the multivariate case. These priors are invariant to repa-rameterisations, have a natural connection to Jeffreys' priors, are designed to support Occam's razor and seem to have excellent robustness properties, all which are highly desirable and allow us to use this approach to define default prior distributions. Through examples and theoretical results, we demonstrate the appropriateness of this approach and how it can be applied in various situations.

Rubber pad forming - Efficient approach for the manufacturing of complex structured sheet metal blanks for food industry

Science.gov (United States)

Spoelstra, Paul; Djakow, Eugen; Homberg, Werner

2017-10-01

The production of complex organic shapes in sheet metals is gaining more importance in the food industry due to increasing functional and hygienic demands. Hence it is necessary to produce parts with complex geometries promoting cleanability and general sanitation leading to improvement of food safety. In this context, and especially when stainless steel has to be formed into highly complex geometries while maintaining desired surface properties, it is inevitable that alternative manufacturing processes will need to be used which meet these requirements. Rubber pad forming offers high potential when it comes to shaping complex parts with excellent surface quality, with virtually no tool marks and scratches. Especially in cases where only small series are to be produced, rubber pad forming processes offers both technological and economic advantages. Due to the flexible punch, variation in metal thickness can be used with the same forming tool. The investments to set-up Rubber pad forming is low in comparison to conventional sheet metal forming processes. The process facilitates production of shallow sheet metal parts with complex contours and bends. Different bending sequences in a multiple tool set-up can also be conducted. The planned contribution thus describes a brief overview of the rubber pad technology. It shows the prototype rubber pad forming machine which can be used to perform complex part geometries made from stainless steel (1.4301). Based on an analysis of the already existing systems and new machines for rubber pad forming processes, together with their process properties, influencing variables and areas of application, some relevant parts for the food industry are presented.

Fabrication of friction-reducing texture surface by selective laser melting of ink-printed (SLM-IP) copper (Cu) nanoparticles(NPs)

Science.gov (United States)

Wang, Xinjian; Liu, Junyan; Wang, Yang; Fu, Yanan

2017-02-01

This paper reports a process of selective laser melting of ink-printed (SLM-IP) copper (Cu) nanoparticles(NPs) for the fabrication of full dense Cu friction-reducing texture on the metallic surface in ambient condition. This technique synthesizes pure Cu by chemical reduction route using an organic solvent during laser melting in the atmosphere environment, and provides a flexible additive manufacture approach to form complex friction-reduction texture on the metallic surface. Microtextures of ring and disc arrays have been fabricated on the stainless steel surface by SLM-IP Cu NPs. The friction coefficient has been measured under the lubricating condition of the oil. Disc texture surface (DTS) has a relatively low friction coefficient compared with ring texture surface (RTS), Cu film surface (Cu-FS) and the untreated substrate. The study suggests a further research on SLM-IP approach for complex microstructure or texture manufacturing, possibly realizing its advantage of flexibility.

Uranium sorption to natural substrates-insights provided by isotope exchange, selective extraction and surface complexation modelling approaches

International Nuclear Information System (INIS)

Waite, T.D.; Payne T.E.; Davis, J.A.

1993-01-01

An extensive experimental program has been conducted over the last three years into the interaction of U(VI) with both single oxides and clays and complex natural substrates from the weathered zone in the vicinity of a uranium ore body in northern Australia. While iron oxides have frequently been considered to account for much of the uptake on such natural substrates, the results of laboratory open-quotes pH edgeclose quotes studies and of isotope exchange and selective extraction studies suggest that other phases must also play a significant role in controlling the partitioning of U(VI) between solid and solution phases. Supporting studies on kaolinite, the dominant clay in this system, provide insight into the most appropriate method of modelling the interaction of U(VI) with these natural substrates. The problems still remaining in adequately describing sorption of radionuclides and trace elements to complex natural substrates are discussed

Survey of surface proteins from the pathogenic Mycoplasma hyopneumoniae strain 7448 using a biotin cell surface labeling approach.

Science.gov (United States)

Reolon, Luciano Antonio; Martello, Carolina Lumertz; Schrank, Irene Silveira; Ferreira, Henrique Bunselmeyer

2014-01-01

The characterization of the repertoire of proteins exposed on the cell surface by Mycoplasma hyopneumoniae (M. hyopneumoniae), the etiological agent of enzootic pneumonia in pigs, is critical to understand physiological processes associated with bacterial infection capacity, survival and pathogenesis. Previous in silico studies predicted that about a third of the genes in the M. hyopneumoniae genome code for surface proteins, but so far, just a few of them have experimental confirmation of their expression and surface localization. In this work, M. hyopneumoniae surface proteins were labeled in intact cells with biotin, and affinity-captured biotin-labeled proteins were identified by a gel-based liquid chromatography-tandem mass spectrometry approach. A total of 20 gel slices were separately analyzed by mass spectrometry, resulting in 165 protein identifications corresponding to 59 different protein species. The identified surface exposed proteins better defined the set of M. hyopneumoniae proteins exposed to the host and added confidence to in silico predictions. Several proteins potentially related to pathogenesis, were identified, including known adhesins and also hypothetical proteins with adhesin-like topologies, consisting of a transmembrane helix and a large tail exposed at the cell surface. The results provided a better picture of the M. hyopneumoniae cell surface that will help in the understanding of processes important for bacterial pathogenesis. Considering the experimental demonstration of surface exposure, adhesion-like topology predictions and absence of orthologs in the closely related, non-pathogenic species Mycoplasma flocculare, several proteins could be proposed as potential targets for the development of drugs, vaccines and/or immunodiagnostic tests for enzootic pneumonia.

Survey of surface proteins from the pathogenic Mycoplasma hyopneumoniae strain 7448 using a biotin cell surface labeling approach.

Directory of Open Access Journals (Sweden)

Luciano Antonio Reolon

Full Text Available The characterization of the repertoire of proteins exposed on the cell surface by Mycoplasma hyopneumoniae (M. hyopneumoniae, the etiological agent of enzootic pneumonia in pigs, is critical to understand physiological processes associated with bacterial infection capacity, survival and pathogenesis. Previous in silico studies predicted that about a third of the genes in the M. hyopneumoniae genome code for surface proteins, but so far, just a few of them have experimental confirmation of their expression and surface localization. In this work, M. hyopneumoniae surface proteins were labeled in intact cells with biotin, and affinity-captured biotin-labeled proteins were identified by a gel-based liquid chromatography-tandem mass spectrometry approach. A total of 20 gel slices were separately analyzed by mass spectrometry, resulting in 165 protein identifications corresponding to 59 different protein species. The identified surface exposed proteins better defined the set of M. hyopneumoniae proteins exposed to the host and added confidence to in silico predictions. Several proteins potentially related to pathogenesis, were identified, including known adhesins and also hypothetical proteins with adhesin-like topologies, consisting of a transmembrane helix and a large tail exposed at the cell surface. The results provided a better picture of the M. hyopneumoniae cell surface that will help in the understanding of processes important for bacterial pathogenesis. Considering the experimental demonstration of surface exposure, adhesion-like topology predictions and absence of orthologs in the closely related, non-pathogenic species Mycoplasma flocculare, several proteins could be proposed as potential targets for the development of drugs, vaccines and/or immunodiagnostic tests for enzootic pneumonia.

Nanopatterned submicron pores as a shield for nonspecific binding in surface plasmon resonance-based sensing

NARCIS (Netherlands)

Raz, Sabina Rebe; Marchesini, Gerardo R.; Bremer, Maria G. E. G.; Colpo, Pascal; Garcia, Cesar Pascual; Guidetti, Guido; Norde, Willem; Rossi, Francois

2012-01-01

We present a novel approach to tackle the most common drawback of using surface plasmon resonance for analyte screening in complex biological matrices - the nonspecific binding to the sensor chip surface. By using a perforated membrane supported by a polymeric gel structure at the evanescent wave

Nanopatterned submicron pores as a shield for nonspecific binding in surface plasmon resonance-based sensing

NARCIS (Netherlands)

Rebe-Raz, S.; Marchesini, G.R.; Bremer, M.G.E.G.; Colpo, P.; Garcia, C.P.; Guidetti, G.; Norde, W.; Rossi, F.

2012-01-01

We present a novel approach to tackle the most common drawback of using surface plasmon resonance for analyte screening in complex biological matrices – the nonspecific binding to the sensor chip surface. By using a perforated membrane supported by a polymeric gel structure at the evanescent wave

Multiple Stressors and Ecological Complexity Require A New Approach to Coral Reef Research

Directory of Open Access Journals (Sweden)

Linwood Hagan Pendleton

2016-03-01

Full Text Available Ocean acidification, climate change, and other environmental stressors threaten coral reef ecosystems and the people who depend upon them. New science reveals that these multiple stressors interact and may affect a multitude of physiological and ecological processes in complex ways. The interaction of multiple stressors and ecological complexity may mean that the negative effects on coral reef ecosystems will happen sooner and be more severe than previously thought. Yet, most research on the effects of global change on coral reefs focus on one or few stressors and pathways or outcomes (e.g. bleaching. Based on a critical review of the literature, we call for a regionally targeted strategy of mesocosm-level research that addresses this complexity and provides more realistic projections about coral reef impacts in the face of global environmental change. We believe similar approaches are needed for other ecosystems that face global environmental change.

A novel approach to characterizing the surface topography of niobium superconducting radio frequency (SRF) accelerator cavities

Science.gov (United States)

Tian, Hui; Ribeill, Guilhem; Xu, Chen; Reece, Charles E.; Kelley, Michael J.

2011-03-01

As superconducting niobium radio-frequency (SRF) cavities approach fundamental material limits, there is increased interest in understanding the details of topographical influences on realized performance limitations. Micro- and nano-roughness are implicated in both direct geometrical field enhancements as well as complications of the composition of the 50 nm surface layer in which the super-currents typically flow. Interior surface chemical treatments such as buffered chemical polishing (BCP) and electropolishing (EP) used to remove mechanical damage leave surface topography, including pits and protrusions of varying sharpness. These may promote RF magnetic field entry, locally quenching superconductivity, so as to degrade cavity performance. A more incisive analysis of surface topography than the widely used average roughness is needed. In this study, a power spectral density (PSD) approach based on Fourier analysis of surface topography data acquired by both stylus profilometry and atomic force microscopy (AFM) is introduced to distinguish the scale-dependent smoothing effects, resulting in a novel qualitative and quantitative description of Nb surface topography. The topographical evolution of the Nb surface as a function of different steps of well-controlled EP is discussed. This study will greatly help to identify optimum EP parameter sets for controlled and reproducible surface levelling of Nb for cavity production.

A novel approach to characterizing the surface topography of niobium superconducting radio frequency (SRF) accelerator cavities

International Nuclear Information System (INIS)

Tian Hui; Ribeill, Guilhem; Xu Chen; Reece, Charles E.; Kelley, Michael J.

2011-01-01

As superconducting niobium radio-frequency (SRF) cavities approach fundamental material limits, there is increased interest in understanding the details of topographical influences on realized performance limitations. Micro- and nano-roughness are implicated in both direct geometrical field enhancements as well as complications of the composition of the 50 nm surface layer in which the super-currents typically flow. Interior surface chemical treatments such as buffered chemical polishing (BCP) and electropolishing (EP) used to remove mechanical damage leave surface topography, including pits and protrusions of varying sharpness. These may promote RF magnetic field entry, locally quenching superconductivity, so as to degrade cavity performance. A more incisive analysis of surface topography than the widely used average roughness is needed. In this study, a power spectral density (PSD) approach based on Fourier analysis of surface topography data acquired by both stylus profilometry and atomic force microscopy (AFM) is introduced to distinguish the scale-dependent smoothing effects, resulting in a novel qualitative and quantitative description of Nb surface topography. The topographical evolution of the Nb surface as a function of different steps of well-controlled EP is discussed. This study will greatly help to identify optimum EP parameter sets for controlled and reproducible surface levelling of Nb for cavity production.

Surface-Sensitive and Bulk Studies on the Complexation and Photosensitized Degradation of Catechol by Iron(III) as a Model for Multicomponent Aerosol Systems

Science.gov (United States)

Al-abadleh, H. A.; Tofan-Lazar, J.; Situm, A.; Ruffolo, J.; Slikboer, S.

2013-12-01

Surface water plays a crucial role in facilitating or inhibiting surface reactions in atmospheric aerosols. Little is known about the role of surface water in the complexation of organic molecules to transition metals in multicomponent aerosol systems. We will show results from real time diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments for the in situ complexation of catechol to Fe(III) and its photosensitized degradation under dry and humid conditions. Catechol was chosen as a simple model for humic-like substances (HULIS) in aerosols and aged polyaromatic hydrocarbons (PAH). It has also been detected in secondary organic aerosols (SOA) formed from the reaction of hydroxyl radicals with benzene. Given the importance of the iron content in aerosols and its biogeochemistry, our studies were conducted using FeCl3. For comparison, these surface-sensitive studies were complemented with bulk aqueous ATR-FTIR, UV-vis, and HPLC measurements for structural, quantitative and qualitative information about complexes in the bulk, and potential degradation products. The implications of our studies on understanding interfacial and condensed phase chemistry relevant to multicomponent aerosols, water thin islands on buildings, and ocean surfaces containing transition metals will be discussed.

A computational approach to modeling cellular-scale blood flow in complex geometry

Science.gov (United States)

Balogh, Peter; Bagchi, Prosenjit

2017-04-01

We present a computational methodology for modeling cellular-scale blood flow in arbitrary and highly complex geometry. Our approach is based on immersed-boundary methods, which allow modeling flows in arbitrary geometry while resolving the large deformation and dynamics of every blood cell with high fidelity. The present methodology seamlessly integrates different modeling components dealing with stationary rigid boundaries of complex shape, moving rigid bodies, and highly deformable interfaces governed by nonlinear elasticity. Thus it enables us to simulate 'whole' blood suspensions flowing through physiologically realistic microvascular networks that are characterized by multiple bifurcating and merging vessels, as well as geometrically complex lab-on-chip devices. The focus of the present work is on the development of a versatile numerical technique that is able to consider deformable cells and rigid bodies flowing in three-dimensional arbitrarily complex geometries over a diverse range of scenarios. After describing the methodology, a series of validation studies are presented against analytical theory, experimental data, and previous numerical results. Then, the capability of the methodology is demonstrated by simulating flows of deformable blood cells and heterogeneous cell suspensions in both physiologically realistic microvascular networks and geometrically intricate microfluidic devices. It is shown that the methodology can predict several complex microhemodynamic phenomena observed in vascular networks and microfluidic devices. The present methodology is robust and versatile, and has the potential to scale up to very large microvascular networks at organ levels.

Laser processing of metallic biomaterials: An approach for surface patterning and wettability control

Science.gov (United States)

Razi, Sepehr; Mollabashi, Mahmoud; Madanipour, Khosro

2015-12-01

Q -switched Nd:YAG laser is used to manipulate the surface morphology and wettability characteristic of 316L stainless steel (SS) and titanium biomaterials. Water and glycerol are selected as wettability testing liquids and the sessile drop method is used for the contact angle measurements. Results indicate that on both of the metals, wettability toward water improves significantly after the laser treatment. Different analyses including the study of the surface morphology, free energy and oxidation are assessed in correlation with wettability. Beside the important role of the laser-induced surface patterns, the increase in the surface roughness, oxygen content and the polar component of the surface energy, are detected as the most important physical and chemical phenomena controlling the improvement in the wettability. However, all the processed hydrophilic surfaces that are exposed to air become hydrophobic over time. The time dependency of the surface wettability is related to the chemical activities on the treated surfaces and the reduction of oxygen/carbon (O/C) ratio on them. The behavior is further studied with investigating the effect of the keeping environment and changes of the components of the surface tension. Results show that the pulsed laser treatment is a versatile approach to create either hydrophobic or super hydrophilic surfaces for industrial and medical applications.

Inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

NARCIS (Netherlands)

Ridley, M.K.; Hiemstra, T.; Riemsdijk, van W.H.; Machesky, M.L.

2009-01-01

Acid–base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in

Reconstructing extreme AMOC events through nudging of the ocean surface: a perfect model approach

Science.gov (United States)

Ortega, Pablo; Guilyardi, Eric; Swingedouw, Didier; Mignot, Juliette; Nguyen, Sébastien

2017-11-01

While the Atlantic Meridional Overturning Circulation (AMOC) is thought to be a crucial component of the North Atlantic climate, past changes in its strength are challenging to quantify, and only limited information is available. In this study, we use a perfect model approach with the IPSL-CM5A-LR model to assess the performance of several surface nudging techniques in reconstructing the variability of the AMOC. Special attention is given to the reproducibility of an extreme positive AMOC peak from a preindustrial control simulation. Nudging includes standard relaxation techniques towards the sea surface temperature and salinity anomalies of this target control simulation, and/or the prescription of the wind-stress fields. Surface nudging approaches using standard fixed restoring terms succeed in reproducing most of the target AMOC variability, including the timing of the extreme event, but systematically underestimate its amplitude. A detailed analysis of the AMOC variability mechanisms reveals that the underestimation of the extreme AMOC maximum comes from a deficit in the formation of the dense water masses in the main convection region, located south of Iceland in the model. This issue is largely corrected after introducing a novel surface nudging approach, which uses a varying restoring coefficient that is proportional to the simulated mixed layer depth, which, in essence, keeps the restoring time scale constant. This new technique substantially improves water mass transformation in the regions of convection, and in particular, the formation of the densest waters, which are key for the representation of the AMOC extreme. It is therefore a promising strategy that may help to better constrain the AMOC variability and other ocean features in the models. As this restoring technique only uses surface data, for which better and longer observations are available, it opens up opportunities for improved reconstructions of the AMOC over the last few decades.

Power, autonomy, utopia new approaches toward complex systems

CERN Document Server

1986-01-01

The "world" is becoming more and more intractable. We have learned to discern "systems" in it, we have developed a highly sophisticated math­ ematical apparatus to "model'" them, large computer simulation programs handle thousands of equations with zillions of parameters. But how ade­ quate are these efforts? Part One of this volume is a discussion containing some proposals for eliminating the constraints we encounter when approaching complex systems with our models: Is it possible, at all, to design a political or econom­ ic system without considering killing, torture, and oppression? Can we adequately model the present state of affairs while ignoring their often symbolic and paradoxical nature? Is it possible to explain teleological concepts such as "means" and "ends" in terms of basically 17th century Newtonian mechanics? Can we really make appropriate use of the vast a­ mount of systems concepts without exploring their relations, without de­ veloping a "system of systems concepts"? And why do more th...

Automated discovery and construction of surface phase diagrams using machine learning

International Nuclear Information System (INIS)

Ulissi, Zachary W.; Singh, Aayush R.; Tsai, Charlie

2016-01-01

Surface phase diagrams are necessary for understanding surface chemistry in electrochemical catalysis, where a range of adsorbates and coverages exist at varying applied potentials. These diagrams are typically constructed using intuition, which risks missing complex coverages and configurations at potentials of interest. More accurate cluster expansion methods are often difficult to implement quickly for new surfaces. We adopt a machine learning approach to rectify both issues. Using a Gaussian process regression model, the free energy of all possible adsorbate coverages for surfaces is predicted for a finite number of adsorption sites. Our result demonstrates a rational, simple, and systematic approach for generating accurate free-energy diagrams with reduced computational resources. Finally, the Pourbaix diagram for the IrO_2(110) surface (with nine coverages from fully hydrogenated to fully oxygenated surfaces) is reconstructed using just 20 electronic structure relaxations, compared to approximately 90 using typical search methods. Similar efficiency is demonstrated for the MoS_2 surface.

Enhancing the Simplified Surface Energy Balance (SSEB) Approach for Estimating Landscape ET: Validation with the METRIC model

Science.gov (United States)

Senay, Gabriel B.; Budde, Michael E.; Verdin, James P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000 m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000 m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000 m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET.

Hierarchical surfaces for enhanced self-cleaning applications

International Nuclear Information System (INIS)

Fernández, Ariadna; Francone, Achille; Sotomayor Torres, Clivia M; Kehagias, Nikolaos; Thamdrup, Lasse H; Johansson, Alicia; Bilenberg, Brian; Nielsen, Theodor; Guttmann, Markus

2017-01-01

In this study we present a flexible and adaptable fabrication method to create complex hierarchical structures over inherently hydrophobic resist materials. We have tested these surfaces for their superhydrophobic behaviour and successfully verified their self-cleaning properties. The followed approach allow us to design and produce superhydrophobic surfaces in a reproducible manner. We have analysed different combination of hierarchical micro-nanostructures for their application to self-cleaning surfaces. A static contact angle value of 170° with a hysteresis of 4° was achieved without the need of any additional chemical treatment on the fabricated hierarchical structures. Dynamic effects were analysed on these surfaces, obtaining a remarkable self-cleaning effect as well as a good robustness over impacting droplets. (paper)

Modeling the Internet of Things, Self-Organizing and Other Complex Adaptive Communication Networks: A Cognitive Agent-Based Computing Approach.

Directory of Open Access Journals (Sweden)

Samreen Laghari

Full Text Available Computer Networks have a tendency to grow at an unprecedented scale. Modern networks involve not only computers but also a wide variety of other interconnected devices ranging from mobile phones to other household items fitted with sensors. This vision of the "Internet of Things" (IoT implies an inherent difficulty in modeling problems.It is practically impossible to implement and test all scenarios for large-scale and complex adaptive communication networks as part of Complex Adaptive Communication Networks and Environments (CACOONS. The goal of this study is to explore the use of Agent-based Modeling as part of the Cognitive Agent-based Computing (CABC framework to model a Complex communication network problem.We use Exploratory Agent-based Modeling (EABM, as part of the CABC framework, to develop an autonomous multi-agent architecture for managing carbon footprint in a corporate network. To evaluate the application of complexity in practical scenarios, we have also introduced a company-defined computer usage policy.The conducted experiments demonstrated two important results: Primarily CABC-based modeling approach such as using Agent-based Modeling can be an effective approach to modeling complex problems in the domain of IoT. Secondly, the specific problem of managing the Carbon footprint can be solved using a multiagent system approach.

Modeling the Internet of Things, Self-Organizing and Other Complex Adaptive Communication Networks: A Cognitive Agent-Based Computing Approach.

Science.gov (United States)

Laghari, Samreen; Niazi, Muaz A

2016-01-01

Computer Networks have a tendency to grow at an unprecedented scale. Modern networks involve not only computers but also a wide variety of other interconnected devices ranging from mobile phones to other household items fitted with sensors. This vision of the "Internet of Things" (IoT) implies an inherent difficulty in modeling problems. It is practically impossible to implement and test all scenarios for large-scale and complex adaptive communication networks as part of Complex Adaptive Communication Networks and Environments (CACOONS). The goal of this study is to explore the use of Agent-based Modeling as part of the Cognitive Agent-based Computing (CABC) framework to model a Complex communication network problem. We use Exploratory Agent-based Modeling (EABM), as part of the CABC framework, to develop an autonomous multi-agent architecture for managing carbon footprint in a corporate network. To evaluate the application of complexity in practical scenarios, we have also introduced a company-defined computer usage policy. The conducted experiments demonstrated two important results: Primarily CABC-based modeling approach such as using Agent-based Modeling can be an effective approach to modeling complex problems in the domain of IoT. Secondly, the specific problem of managing the Carbon footprint can be solved using a multiagent system approach.

Comparative simulations of microjetting using atomistic and continuous approaches in the presence of viscosity and surface tension

Science.gov (United States)

Durand, O.; Jaouen, S.; Soulard, L.; Heuzé, O.; Colombet, L.

2017-10-01

We compare, at similar scales, the processes of microjetting and ejecta production from shocked roughened metal surfaces by using atomistic and continuous approaches. The atomistic approach is based on very large scale molecular dynamics (MD) simulations with systems containing up to 700 × 106 atoms. The continuous approach is based on Eulerian hydrodynamics simulations with adaptive mesh refinement; the simulations take into account the effects of viscosity and surface tension, and the equation of state is calculated from the MD simulations. The microjetting is generated by shock-loading above its fusion point a three-dimensional tin crystal with an initial sinusoidal free surface perturbation, the crystal being set in contact with a vacuum. Several samples with homothetic wavelengths and amplitudes of defect are simulated in order to investigate the influence of viscosity and surface tension of the metal. The simulations show that the hydrodynamic code reproduces with very good agreement the profiles, calculated from the MD simulations, of the ejected mass and velocity along the jet. Both codes also exhibit a similar fragmentation phenomenology of the metallic liquid sheets ejected, although the fragmentation seed is different. We show in particular, that it depends on the mesh size in the continuous approach.

Data integration, systems approach and multilevel description of complex biosystems

International Nuclear Information System (INIS)

Hernández-Lemus, Enrique

2013-01-01

Recent years have witnessed the development of new quantitative approaches and theoretical tenets in the biological sciences. The advent of high throughput experiments in genomics, proteomics and electrophysiology (to cite just a few examples) have provided the researchers with unprecedented amounts of data to be analyzed. Large datasets, however can not provide the means to achieve a complete understanding of the underlying biological phenomena, unless they are supplied with a solid theoretical framework and with proper analytical tools. It is now widely accepted that by using and extending some of the paradigmatic principles of what has been called complex systems theory, some degree of advance in this direction can be attained. We will be presenting ways in which by using data integration techniques (linear, non-linear, combinatorial, graphical), multidimensional-multilevel descriptions (multifractal modeling, dimensionality reduction, computational learning), as well as an approach based in systems theory (interaction maps, probabilistic graphical models, non-equilibrium physics) have allowed us to better understand some problems in the interface of Statistical Physics and Computational Biology

Structural analysis of ternary actinyl(V/VI) sorption complexes on gibbsite. A combined quantum chemical and spectroscopic approach

Energy Technology Data Exchange (ETDEWEB)

Gueckel, Katharina

2013-10-08

For the safety assessment of high-level nuclear waste repositories, it is mandatory to know the transportation paths of contaminants, e.g. actinyl ions, in the geological barrier. The most attention needs to be focused on the transport in aquifers, because water contamination, depending on retention and migration processes of radionuclides in the geosphere, is of primary environmental concern. The migration behavior of actinides in ground water is mainly controlled by aquatic speciations and sorption processes at water-mineral interfaces. Hence, the investigation of complexspecies in aqueous solutions and at mineral surfaces becomes essential for the safety assessment in the near and far field of nuclear repositories. For deep ground repositories, clay and clay minerals are considered as possible host rocks, because they show a low permeability and are expected to have a high retention capacity towards actinyl ions. But the complexity of naturally occurring minerals in particular their surface often hampers the unequivocal interpretation of results obtained from sorption experiments. The use of model phases only showing one particular functional group at the surfaces with a well defined surface topology is an appropriate approach for the understanding of the basic sorption processes. Aluminum oxide and hydroxides are of special interest because they represent main components in clays and clay minerals. In particular, gibbsite is widely used as a model system because it represents not only the most common crystalline aluminum hydroxide but also a ubiquitous weathering product of alumosilicates. Furthermore, the elemental structural unit of gibbsite, that is the Al(OH)6 octahedron, occurs ubiquitously as part of the structure of common clay minerals like kaolinite. In the present study, the sorption processes of U(VI) and Np(V) on gibbsite were studied under consideration of the aqueous speciation.

Acid-base properties and surface complexation modeling of phosphate anion adsorption by wasted low grade iron ore with high phosphorus.

Science.gov (United States)

Yuan, Xiaoli; Bai, Chenguang; Xia, Wentang; An, Juan

2014-08-15

The adsorption phenomena and specific reaction processes of phosphate onto wasted low grade iron ore with high phosphorus (WLGIOWHP) were studied in this work. Zeta potential and Fourier transform infrared spectroscopy (FTIR) analyses were used to elucidate the interaction mechanism between WLGIOWHP and aqueous solution. The results implied that the main adsorption mechanism was the replacement of surface hydroxyl groups by phosphate via the formation of inner-sphere complex. The adsorption process was characterized by chemical adsorption onto WLGIOWHP. The non-electrostatic model (NEM) was used to simulate the surface adsorption of phosphate onto WLGIOWHP. The total surface site density and protonation constants for NEM (N(T)=1.6×10(-4) mol/g, K(a1)=2.2×10(-4), K(a2)=6.82×10(-9)) were obtained by non-linear data fitting of acid-base titrations. In addition, the NEM was used to establish the surface adsorption complexation modeling of phosphate onto WLGIOWHP. The model successfully predicted the adsorption of phosphate onto WLGIOWHP from municipal wastewater. Copyright © 2014 Elsevier Inc. All rights reserved.

Precise Chemical Analyses of Planetary Surfaces

Science.gov (United States)

Kring, David; Schweitzer, Jeffrey; Meyer, Charles; Trombka, Jacob; Freund, Friedemann; Economou, Thanasis; Yen, Albert; Kim, Soon Sam; Treiman, Allan H.; Blake, David;

Surface-Induced Dissociation of Protein Complexes in a Hybrid Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

Energy Technology Data Exchange (ETDEWEB)

Yan, Jing; Zhou, Mowei; Gilbert, Joshua D.; Wolff, Jeremy J.; Somogyi, Árpád; Pedder, Randall E.; Quintyn, Royston S.; Morrison, Lindsay J.; Easterling, Michael L.; Paša-Tolić, Ljiljana; Wysocki, Vicki H.

2017-01-03

Mass spectrometry continues to develop as a valuable tool in the analysis of proteins and protein complexes. In protein complex mass spectrometry studies, surface-induced dissociation (SID) has been successfully applied in quadrupole time-of-flight (Q-TOF) instruments. SID provides structural information on non-covalent protein complexes that is complementary to other techniques. However, the mass resolution of Q-TOF instruments can limit the information that can be obtained for protein complexes by SID. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) provides ultrahigh resolution and ultrahigh mass accuracy measurements. In this study, an SID device was designed and successfully installed in a hybrid FT-ICR instrument in place of the standard gas collision cell. The SID-FT-ICR platform has been tested with several protein complex systems (homooligomers, a heterooligomer, and a protein-ligand complex, ranging from 53 kDa to 85 kDa), and the results are consistent with data previously acquired on Q-TOF platforms, matching predictions from known protein interface information. SID fragments with the same m/z but different charge states are well-resolved based on distinct spacing between adjacent isotope peaks, and the addition of metal cations and ligands can also be isotopically resolved with the ultrahigh mass resolution available in FT-ICR.

Evaluation model of project complexity for large-scale construction projects in Iran - A Fuzzy ANP approach

Directory of Open Access Journals (Sweden)

Aliyeh Kazemi

2016-09-01

Full Text Available Construction projects have always been complex. By growing trend of this complexity, implementations of large-scale constructions become harder. Hence, evaluating and understanding these complexities are critical. Correct evaluation of a project complication can provide executives and managers with good source to use. Fuzzy analytic network process (ANP is a logical and systematic approach toward defining, evaluation, and grading. This method allows for analyzing complex systems, and determining complexity of them. In this study, by taking advantage of fuzzy ANP, effective indexes for development of complications in large-scale construction projects in Iran have been determined and prioritized. The results show socio-political, project system interdependencies, and technological complexity indexes ranked top to three. Furthermore, in comparison of three main huge projects: commercial-administrative, hospital, and skyscrapers, the hospital project had been evaluated as the most complicated. This model is beneficial for professionals in managing large-scale projects.

SurfCut: Free-Boundary Surface Extraction

KAUST Repository

Algarni, Marei Saeed Mohammed

2016-09-15

We present SurfCut, an algorithm for extracting a smooth simple surface with unknown boundary from a noisy 3D image and a seed point. In contrast to existing approaches that extract smooth simple surfaces with boundary, our method requires less user input, i.e., a seed point, rather than a 3D boundary curve. Our method is built on the novel observation that certain ridge curves of a front propagated using the Fast Marching algorithm are likely to lie on the surface. Using the framework of cubical complexes, we design a novel algorithm to robustly extract such ridge curves and form the surface of interest. Our algorithm automatically cuts these ridge curves to form the surface boundary, and then extracts the surface. Experiments show the robustness of our method to errors in the data, and that we achieve higher accuracy with lower computational cost than comparable methods. © Springer International Publishing AG 2016.

Focusing on first year assessment: Surface or deep approaches to learning?

Directory of Open Access Journals (Sweden)

Sharn Donnison

2012-08-01

Full Text Available This paper investigates the assessment and learning approaches that some first year students employ to assist them in their transition into their first year of study and extends our previous work on first year student engagement and timely academic support (Penn-Edwards & Donnison, 2011. It is situated within the First Year transition and student engagement literature and specifically speaks to concepts of learning within that body of literature. In this paper we argue that while students are in the transitional period of their studies, the use of assessment as a motivator for learning (surface approach is valid first year pedagogy and forms an initial learning stage in the student’s progress towards being lifelong learners. 

GIS-based Approach to Estimate Surface Runoff in Small Catchments: A Case Study

Directory of Open Access Journals (Sweden)

Vojtek Matej

2016-09-01

Full Text Available The issue of surface runoff assessment is one of the important and relevant topics of hydrological as well as geographical research. The aim of the paper is therefore to estimate and assess surface runoff on the example of Vyčoma catchment which is located in the Western Slovakia. For this purpose, SCS runoff curve number method, modeling in GIS and remote sensing were used. An important task was the creation of a digital elevation model (DEM, which enters the surface runoff modeling and affects its accuracy. Great attention was paid to the spatial interpretation of land use categories applying aerial imagery from 2013 and hydrological soil groups as well as calculation of maximum daily rainfall with N-year return periods as partial tasks in estimating surface runoff. From the methodological point of view, the importance of the paper can be seen in the use of a simple GIS-based approach to assess the surface runoff conditions in a small catchment.

Harnessing Product Complexity: An Integrative Approach

OpenAIRE

Orfi, Nihal Mohamed Sherif

2011-01-01

In today's market, companies are faced with pressure to increase variety in product offerings. While increasing variety can help increase market share and sales growth, the costs of doing so can be significant. Ultimately, variety causes complexity in products and processes to soar, which negatively impacts product development, quality, production scheduling, efficiency and more. Product variety is just one common cause of product complexity, a topic that several researchers have tackled with...

Investigations of surface-tension effects due to small-scale complex boundaries

Science.gov (United States)

Feng, Jiansheng

these two different types of surfaces differed by about 50° ˜ 60°, with the low-adhesion surfaces at about 120° ˜ 130° and the high-adhesion surfaces at about 70° ˜ 80°. Characterizations of both the microscopic structures and macroscopic wetting properties of these product surfaces allowed us to pinpoint the structural features responsible for specific wetting properties. It is found that the advancing contact angle was mainly determined by the primary structures while the receding contact angle is largely affected by the side-wall slope of the secondary features. This study established a platform for further exploration of the structure aspects of surface wettability. In the third and final project (Chapter 4), we demonstrated a new type of microfluidic channel that enable asymmetric wicking of wetting fluids based on structure-induced direction-dependent surface-tension effect. By decorating the side-walls of open microfluidic channels with tilted fins, we were able to experimentally demonstrate preferential wicking behaviors of various IPA-water mixtures with a range of contact angles in these channels. A simplified 2D model was established to explain the wicking asymmetry, and a complete 3D model was developed to provide more accurate quantitative predictions. The design principles developed in this study provide an additional scheme for controlling the spreading of fluids. The research presented in this dissertation spreads out across a wide range of physical phenomena (wicking, wetting, and capillarity), and involves a number of computational and experimental techniques, yet all of these projects are intrinsically united under a common theme: we want to better understand how simple fluids respond to small-scale complex surface structures as manifestations of surface-tension effects. We hope our findings can serve as building blocks for a larger scale endeavor of scientific research and engineering development. After all, the pursue of knowledge is most

Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

International Nuclear Information System (INIS)

Satish C. B. Myneni

2005-01-01

Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

Complex conductivity of organic-rich shales

Science.gov (United States)

Woodruff, W. F.; Revil, A.; Torres-Verdin, C.

2013-12-01

We can accurately determine the intrinsic anisotropy and material properties in the laboratory, providing empirical evidence of transverse isotropy and the polarization of the organic and metallic fractions in saturated and unsaturated shales. We develop two distinct approaches to obtain the complex conductivity tensor from spectral induced polarization (SIP) measurements. Experimental results indicate clear anisotropy, and characterize the effects of thermal maturation, TOC, and pyrite, aiding in the calibration and interpretation of geophysical data. SIP is a non-intrusive measurement, sensitive to the surface conductance of mineral grains, frequency-dependent polarization of the electrical double layer, and bulk conductivity of the pore water. The in-phase and quadrature components depend upon parameters of principal importance in unconventional shale formation evaluation (e.g., the distribution of pore throat sizes, formation factor, permeability, salinity and cation exchange capacity (CEC), fluid saturation and wettability). In addition to the contribution of the electrical double layer of non-conducting minerals to surface conductivity, we have observed a clear relaxation associated with kerogen pyrolysis, pyrite distribution, and evidence that the CEC of the kerogen fraction may also contribute, depending on thermal maturation history. We utilize a recent model for anisotropic complex conductivity, and rigorous experimental protocols to quantify the role of kerogen and pyrolysis on surface and quadrature conductivity in mudrocks. The complex conductivity tensor σ* describes the directional dependence of electrical conduction in a porous medium, and accounts for both conduction and polarization. The complex-valued tensor components are given as σ*ij , where σ'ij represents in-phase and σ"ij denotes quadrature conductivities. The directional dependence of the complex conductivity tensor is relegated to the textural properties of the material. The