Predictive Surface Complexation Modeling
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Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences
2016-11-29
Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO_{2} and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.
Surface complexation modeling of americium sorption onto volcanic tuff.
Ding, M; Kelkar, S; Meijer, A
2014-10-01
Results of a surface complexation model (SCM) for americium sorption on volcanic rocks (devitrified and zeolitic tuff) are presented. The model was developed using PHREEQC and based on laboratory data for americium sorption on quartz. Available data for sorption of americium on quartz as a function of pH in dilute groundwater can be modeled with two surface reactions involving an americium sulfate and an americium carbonate complex. It was assumed in applying the model to volcanic rocks from Yucca Mountain, that the surface properties of volcanic rocks can be represented by a quartz surface. Using groundwaters compositionally representative of Yucca Mountain, americium sorption distribution coefficient (Kd, L/Kg) values were calculated as function of pH. These Kd values are close to the experimentally determined Kd values for americium sorption on volcanic rocks, decreasing with increasing pH in the pH range from 7 to 9. The surface complexation constants, derived in this study, allow prediction of sorption of americium in a natural complex system, taking into account the inherent uncertainty associated with geochemical conditions that occur along transport pathways.
Surface complexation modeling of inositol hexaphosphate sorption onto gibbsite.
Ruyter-Hooley, Maika; Larsson, Anna-Carin; Johnson, Bruce B; Antzutkin, Oleg N; Angove, Michael J
2015-02-15
The sorption of Inositol hexaphosphate (IP6) onto gibbsite was investigated using a combination of adsorption experiments, (31)P solid-state MAS NMR spectroscopy, and surface complexation modeling. Adsorption experiments conducted at four temperatures showed that IP6 sorption decreased with increasing pH. At pH 6, IP6 sorption increased with increasing temperature, while at pH 10 sorption decreased as the temperature was raised. (31)P MAS NMR measurements at pH 3, 6, 9 and 11 produced spectra with broad resonance lines that could be de-convoluted with up to five resonances (+5, 0, -6, -13 and -21ppm). The chemical shifts suggest the sorption process involves a combination of both outer- and inner-sphere complexation and surface precipitation. Relative intensities of the observed resonances indicate that outer-sphere complexation is important in the sorption process at higher pH, while inner-sphere complexation and surface precipitation are dominant at lower pH. Using the adsorption and (31)P MAS NMR data, IP6 sorption to gibbsite was modeled with an extended constant capacitance model (ECCM). The adsorption reactions that best described the sorption of IP6 to gibbsite included two inner-sphere surface complexes and one outer-sphere complex: ≡AlOH + IP₆¹²⁻ + 5H⁺ ↔ ≡Al(IP₆H₄)⁷⁻ + H₂O, ≡3AlOH + IP₆¹²⁻ + 6H⁺ ↔ ≡Al₃(IP₆H₃)⁶⁻ + 3H₂O, ≡2AlOH + IP₆¹²⁻ + 4H⁺ ↔ (≡AlOH₂)₂²⁺(IP₆H₂)¹⁰⁻. The inner-sphere complex involving three surface sites may be considered to be equivalent to a surface precipitate. Thermodynamic parameters were obtained from equilibrium constants derived from surface complexation modeling. Enthalpies for the formation of inner-sphere surface complexes were endothermic, while the enthalpy for the outer-sphere complex was exothermic. The entropies for the proposed sorption reactions were large and positive suggesting that changes in solvation of species play a major role in driving
Computational molecular basis for improved silica surface complexation models
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Sahai, Nita; Rosso, Kevin M.
2006-06-06
The acidity and reactivity of surface sites on amorphous and crystalline polymorphs of silica and other oxides control their thermodynamic stability and kinetic reactivity towards reactants in surface-controlled processes of environmental, industrial, biomedical and technological relevance. Recent advances in computational methodologies such as CPMD and increasing computer power combined with spectroscopic measurements are now making it possible to link, with an impressive degree of accuracy, the molecular-level description of these processes to phenomenological, surface complexation models The future challenge now lies in linking mesoscale properties at the nanometer scale to phenomenological models that will afford a more intuitive understanding of the systems under consideration.
Apul, D.S.; Gardner, K.H.; Eighmy, T.T.; Fallman, A.M.; Comans, R.N.J.
2005-01-01
This paper discusses the modeling of anion and cation leaching from complex matrixes such as weathered steel slag. The novelty of the method is its simultaneous application of the theoretical models for solubility, competitive sorption, and surface precipitation phenomena to a complex system. Select
Surface Complexation Modelling in Metal-Mineral-Bacteria Systems
Johnson, K. J.; Fein, J. B.
2002-12-01
The reactive surfaces of bacteria and minerals can determine the fate, transport, and bioavailability of aqueous heavy metal cations. Geochemical models are instrumental in accurately accounting for the partitioning of the metals between mineral surfaces and bacteria cell walls. Previous research has shown that surface complexation modelling (SCM) is accurate in two-component systems (metal:mineral and metal:bacteria); however, the ability of SCMs to account for metal distribution in mixed metal-mineral-bacteria systems has not been tested. In this study, we measure aqueous Cd distributions in water-bacteria-mineral systems, and compare these observations with predicted distributions based on a surface complexation modelling approach. We measured Cd adsorption in 2- and 3-component batch adsorption experiments. In the 2-component experiments, we measured the extent of adsorption of 10 ppm aqueous Cd onto either a bacterial or hydrous ferric oxide sorbent. The metal:bacteria experiments contained 1 g/L (wet wt.) of B. subtilis, and were conducted as a function of pH; the metal:mineral experiments were conducted as a function of both pH and HFO content. Two types of 3-component Cd adsorption experiments were also conducted in which both mineral powder and bacteria were present as sorbents: 1) one in which the HFO was physically but not chemically isolated from the system using sealed dialysis tubing, and 2) others where the HFO, Cd and B. subtilis were all in physical contact. The dialysis tubing approach enabled the direct determination of the concentration of Cd on each sorbing surface, after separation and acidification of each sorbent. The experiments indicate that both bacteria and mineral surfaces can dominate adsorption in the system, depending on pH and bacteria:mineral ratio. The stability constants, determined using the data from the 2-component systems, along with those for other surface and aqueous species in the systems, were used with FITEQL to
Surface complexation model of uranyl sorption on Georgia kaolinite
Payne, T.E.; Davis, J.A.; Lumpkin, G.R.; Chisari, R.; Waite, T.D.
2004-01-01
The adsorption of uranyl on standard Georgia kaolinites (KGa-1 and KGa-1B) was studied as a function of pH (3-10), total U (1 and 10 ??mol/l), and mass loading of clay (4 and 40 g/l). The uptake of uranyl in air-equilibrated systems increased with pH and reached a maximum in the near-neutral pH range. At higher pH values, the sorption decreased due to the presence of aqueous uranyl carbonate complexes. One kaolinite sample was examined after the uranyl uptake experiments by transmission electron microscopy (TEM), using energy dispersive X-ray spectroscopy (EDS) to determine the U content. It was found that uranium was preferentially adsorbed by Ti-rich impurity phases (predominantly anatase), which are present in the kaolinite samples. Uranyl sorption on the Georgia kaolinites was simulated with U sorption reactions on both titanol and aluminol sites, using a simple non-electrostatic surface complexation model (SCM). The relative amounts of U-binding >TiOH and >AlOH sites were estimated from the TEM/EDS results. A ternary uranyl carbonate complex on the titanol site improved the fit to the experimental data in the higher pH range. The final model contained only three optimised log K values, and was able to simulate adsorption data across a wide range of experimental conditions. The >TiOH (anatase) sites appear to play an important role in retaining U at low uranyl concentrations. As kaolinite often contains trace TiO2, its presence may need to be taken into account when modelling the results of sorption experiments with radionuclides or trace metals on kaolinite. ?? 2004 Elsevier B.V. All rights reserved.
HIGH AND LOW RESOLUTION TEXTURED MODELS OF COMPLEX ARCHITECTURAL SURFACES
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E. K. Stathopoulou
2012-09-01
Full Text Available During the recent years it has become obvious that 3D technology, applied mainly with the use of terrestrial laser scanners (TLS is the most suitable technique for the complete geometric documentation of complex objects, whether they are monuments or architectural constructions in general. However, it is rather a challenging task to convert an acquired point cloud into a realistic 3D polygonal model that can simultaneously satisfy high resolution modeling and visualization demands. The aim of the visualization of a simple or complex object is to create a 3D model that best describes the reality within the computer environment. This paper is dedicated especially in the visualization of a complex object's 3D model, through high, as well as low resolution textured models. The object of interest for this study was the Almoina (Romanesque Door of the Cathedral of Valencia in Spain.
High and Low Resolution Textured Models of Complex Architectural Surfaces
Stathopoulou, E. K.; Valanis, A.; Lerma, J. L.; Georgopoulos, A.
2011-09-01
During the recent years it has become obvious that 3D technology, applied mainly with the use of terrestrial laser scanners (TLS) is the most suitable technique for the complete geometric documentation of complex objects, whether they are monuments or architectural constructions in general. However, it is rather a challenging task to convert an acquired point cloud into a realistic 3D polygonal model that can simultaneously satisfy high resolution modeling and visualization demands. The aim of the visualization of a simple or complex object is to create a 3D model that best describes the reality within the computer environment. This paper is dedicated especially in the visualization of a complex object's 3D model, through high, as well as low resolution textured models. The object of interest for this study was the Almoina (Romanesque) Door of the Cathedral of Valencia in Spain.
Boulanger, Pierre; Sekita, Iwao
1993-08-01
This paper presents a new method for the extraction of a rational Bezier surface from a set of data points. The algorithm is divided into four parts. First, a least median square fitting algorithm is used to extract a Bezier surface from the data set. Second, from this initial surface model an analysis of the data set is performed to eliminate outliers. Third, the algorithm then improves the fit over the residual points by modifying the weights of a rational Bezier surface using a non-linear optimization method. A further improvement of the fit is achieved using a new intrinsic parameterization technique. Fourth, an approximation of the region boundary is performed using a NURB with knots. Experimental results show that the current algorithm is robust and can precisely approximate complex surfaces.
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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.
Efficient modelling of droplet dynamics on complex surfaces
Karapetsas, George; Chamakos, Nikolaos T.; Papathanasiou, Athanasios G.
2016-03-01
This work investigates the dynamics of droplet interaction with smooth or structured solid surfaces using a novel sharp-interface scheme which allows the efficient modelling of multiple dynamic contact lines. The liquid-gas and liquid-solid interfaces are treated in a unified context and the dynamic contact angle emerges simply due to the combined action of the disjoining and capillary pressure, and viscous stresses without the need of an explicit boundary condition or any requirement for the predefinition of the number and position of the contact lines. The latter, as it is shown, renders the model able to handle interfacial flows with topological changes, e.g. in the case of an impinging droplet on a structured surface. Then it is possible to predict, depending on the impact velocity, whether the droplet will fully or partially impregnate the structures of the solid, or will result in a ‘fakir’, i.e. suspended, state. In the case of a droplet sliding on an inclined substrate, we also demonstrate the built-in capability of our model to provide a prediction for either static or dynamic contact angle hysteresis. We focus our study on hydrophobic surfaces and examine the effect of the geometrical characteristics of the solid surface. It is shown that the presence of air inclusions trapped in the micro-structure of a hydrophobic substrate (Cassie-Baxter state) result in the decrease of contact angle hysteresis and in the increase of the droplet migration velocity in agreement with experimental observations for super-hydrophobic surfaces. Moreover, we perform 3D simulations which are in line with the 2D ones regarding the droplet mobility and also indicate that the contact angle hysteresis may be significantly affected by the directionality of the structures with respect to the droplet motion.
Application of surface complexation models to anion adsorption by natural materials
Various chemical models of ion adsorption will be presented and discussed. Chemical models, such as surface complexation models, provide a molecular description of anion adsorption reactions using an equilibrium approach. Two such models, the constant capacitance model and the triple layer model w...
Bonten, Luc T C; Groenenberg, Jan E; Meesenburg, Henning; de Vries, Wim
2011-10-01
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.
Recent developments of surface complexation models applied to environmental aquatic chemistry
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Based on numerous latest references, the current developments in surface complexation, surface precipitation and the corresponding models (SCMs and SPMs), were reviewed. The contents involved comparison on surface charge composition and layer-structure of solid-solution interface for the classical 1-pK and 2- pK models, In addition, the fundamental concept and relations of the new models, i.e., multi-site complexation (MUSIC) and charge -distribution (CD) MUSIC models were described as well. To avoid misuse or abuse, it must be emphasized that the applicability nd limitation for each model should be considered carefully when selecting the concerned model(s). In addition, some new powerful techniques for surface characterization and analysis applied to model establishment and modification were also briefly introduced.
Wang, Zimeng; Giammar, Daniel E
2013-05-07
The inclusion of multidentate adsorption reactions has improved the ability of surface complexation models (SCM) to predict adsorption to mineral surfaces, but variation in the mass action expression for these reactions has caused persistent ambiguity and occasional mishandling. The principal differences are the exponent (α) for the activity of available surface sites and the inclusion of surface site activity on a molar concentration versus fraction basis. Exemplified by bidentate surface complexation, setting α at two within the molar-based framework will cause critical errors in developing a self-consistent model. Despite the publication of several theoretical discussions regarding appropriate approaches, mishandling and confusion has persisted in the model applications involving multidentate surface complexes. This review synthesizes the theory of modeling multidentate surface complexes in a style designed to enable improvements in SCM practice. The implications of selecting an approach for multidentate SCM are illustrated with a previously published data set on U(VI) adsorption to goethite. To improve the translation of theory into improved practice, the review concludes with suggestions for handling multidentate reactions and publishing results that can avoid ambiguity or confusion. Although most discussion is exemplified by the generic bidentate case, the general issues discussed are relevant to higher denticity adsorption.
Surface complexation model for strontium sorption to amorphous silica and goethite
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Criscenti Louise J
2008-01-01
Full Text Available Abstract Strontium sorption to amorphous silica and goethite was measured as a function of pH and dissolved strontium and carbonate concentrations at 25°C. Strontium sorption gradually increases from 0 to 100% from pH 6 to 10 for both phases and requires multiple outer-sphere surface complexes to fit the data. All data are modeled using the triple layer model and the site-occupancy standard state; unless stated otherwise all strontium complexes are mononuclear. Strontium sorption to amorphous silica in the presence and absence of dissolved carbonate can be fit with tetradentate Sr2+ and SrOH+ complexes on the β-plane and a monodentate Sr2+complex on the diffuse plane to account for strontium sorption at low ionic strength. Strontium sorption to goethite in the absence of dissolved carbonate can be fit with monodentate and tetradentate SrOH+ complexes and a tetradentate binuclear Sr2+ species on the β-plane. The binuclear complex is needed to account for enhanced sorption at hgh strontium surface loadings. In the presence of dissolved carbonate additional monodentate Sr2+ and SrOH+ carbonate surface complexes on the β-plane are needed to fit strontium sorption to goethite. Modeling strontium sorption as outer-sphere complexes is consistent with quantitative analysis of extended X-ray absorption fine structure (EXAFS on selected sorption samples that show a single first shell of oxygen atoms around strontium indicating hydrated surface complexes at the amorphous silica and goethite surfaces. Strontium surface complexation equilibrium constants determined in this study combined with other alkaline earth surface complexation constants are used to recalibrate a predictive model based on Born solvation and crystal-chemistry theory. The model is accurate to about 0.7 log K units. More studies are needed to determine the dependence of alkaline earth sorption on ionic strength and dissolved carbonate and sulfate concentrations for the development of
Surface complexation modeling of neptunium(V) sorption to lepidocrocite (γ-FeOOH)
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Yang, Chunli [China Institute of Atomic Energy, Beijing (China). Radiochemistry Div.; Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Chemical Sciences Div.; Powell, Brian A. [Clemson Univ., Anderson, SC (United States). Dept. of Environmental Engineering and Earth Sciences; Zhang, Shengdong [China Institute of Atomic Energy, Beijing (China). Radiochemistry Div.; Rao, Linfeng [Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Chemical Sciences Div.
2015-07-01
Lepidocrocite (γ-FeOOH), an important iron-bearing mineral found to exist with a relatively high abundance in the soils of the Chinese nuclear test sites, has rarely been studied for its sorption of transuranic elements from the nuclear wastes. This work develops a quantitative surface complexation model describing the sorption and speciation of Np(V) on synthetic lepidocrocite (γ-FeOOH). Batch sorption experiments on γ-FeOOH were performed under a range of conditions (25 C, 0.1 M NaClO{sub 4}, pH=4-11, 5 μM Np(V), and atmospheric conditions). The Diffuse Layer Model (DLM) was applied to describe the surface-complexation reaction. The data were best-fitted with a single surface-complexation reaction, (≡XOH + NpO{sub 2}{sup +} = XONpO{sub 2}{sup 0} + H{sup +}) that occurred at the lepidocrocite/water interface to form an inner-sphere Np(V) complex with lepidocrocite. The results are complemented by the NpL{sub III}-edge EXAFS data that show that Np(V) was absorbed on γ-FeOOH as monomeric neptunyl ions, with no observations of multinuclear surface complexes or surface precipitates. A prominent peak at ∝3 Aa in the EXAFS Fourier Transform spectra can be attributed to a Np-Fe scattering path, consistent with the formation of an inner sphere Np(V)-lepidocrocite surface complex. Formation of aqueous NpO{sub 2}(CO{sub 3}){sub x}{sup 1-2x} complexes prevents Np(V) sorption at higher pH values but it is unclear if ternary lepidocrocite-Np-carbonate complexes may also form. These data indicate that there are subtle differences in Np(V) interactions with hematite, goethite, and lepidocrocite which is likely a manifestation of the differences in surface reactivity of the three minerals.
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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.
Modeling the surface tension of complex, reactive organic-inorganic mixtures
Schwier, A. N.; Viglione, G. A.; Li, Z.; McNeill, V. Faye
2013-11-01
Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2-6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski-Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic-inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.
Modeling the surface tension of complex, reactive organic-inorganic mixtures
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A. N. Schwier
2013-01-01
Full Text Available Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as cloud condensation nuclei (CCN ability. We present new experimental data for the surface tension of complex, reactive organic-inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2–6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well-described by a weighted Szyszkowski–Langmuir (S–L model which was first presented by Henning et al. (2005. Two approaches for modeling the effects of salt were tested: (1 the Tuckermann approach (an extension of the Henning model with an additional explicit salt term, and (2 a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2 for surface tension modeling because the Henning model (using data obtained from organic-inorganic systems and Tuckermann approach provide similar modeling fits and goodness of fit (χ^{2} values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.
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Romanchuk, Anna Y.; Kalmykov, Stephan N. [Lomonosov Moscow State Univ., Moscow (Russian Federation). Dept. of Chemistry
2014-07-01
The sorption of actinides in different valence states - Am(III), Th(IV), Np(V) and U(VI) onto hematite have been revisited with the special emphasis on the equilibrium constants of formation of surface species. The experimental sorption data have been treated using surface complexation modeling from which the set of new values of equilibrium constants were obtained. Formation of inner sphere monodentate surface species adequately describes the pH-sorption edges for actinide ions indicative the ionic electrostatic nature of bonding with small or no covalency contribution. The linear free energy relationship representing the correlation between the hydrolysis constants and surface complexation constants has been developed for various cations including K(I), Li(I), Na(I), Ag(I), Tl(I), Sr(II), Cu(II), Co(II), La(III), Eu(III), Ga(III), Am(III), Th(IV), Np(V), U(VI). (orig.)
Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite
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Schaller Melinda S
2008-09-01
Full Text Available Abstract Background The application of surface complexation models (SCMs to natural sediments and soils is hindered by a lack of consistent models and data for large suites of metals and minerals of interest. Furthermore, the surface complexation approach has mostly been developed and tested for single solid systems. Few studies have extended the SCM approach to systems containing multiple solids. Results Cu adsorption was measured on pure hydrous ferric oxide (HFO, pure kaolinite (from two sources and in systems containing mixtures of HFO and kaolinite over a wide range of pH, ionic strength, sorbate/sorbent ratios and, for the mixed solid systems, using a range of kaolinite/HFO ratios. Cu adsorption data measured for the HFO and kaolinite systems was used to derive diffuse layer surface complexation models (DLMs describing Cu adsorption. Cu adsorption on HFO is reasonably well described using a 1-site or 2-site DLM. Adsorption of Cu on kaolinite could be described using a simple 1-site DLM with formation of a monodentate Cu complex on a variable charge surface site. However, for consistency with models derived for weaker sorbing cations, a 2-site DLM with a variable charge and a permanent charge site was also developed. Conclusion Component additivity predictions of speciation in mixed mineral systems based on DLM parameters derived for the pure mineral systems were in good agreement with measured data. Discrepancies between the model predictions and measured data were similar to those observed for the calibrated pure mineral systems. The results suggest that quantifying specific interactions between HFO and kaolinite in speciation models may not be necessary. However, before the component additivity approach can be applied to natural sediments and soils, the effects of aging must be further studied and methods must be developed to estimate reactive surface areas of solid constituents in natural samples.
Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption
Giuliano Marchi; Cesar Crispim Vilar; George O’Connor; Letuzia Maria de Oliveira; Adriana Reatto; Thomaz Adolph Rein
2015-01-01
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 Vis...
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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.
Lv, Jitao; Luo, Lei; Zhang, Jing; Christie, Peter; Zhang, Shuzhen
2012-03-01
Adsorption of mercury (Hg) on lignin was studied at a range of pH values using a combination of batch adsorption experiments, a surface complexation model (SCM) and synchrotron X-ray absorption spectroscopy (XAS). Surface complexation modeling indicates that three types of acid sites on lignin surfaces, namely aliphatic carboxylic-, aromatic carboxylic- and phenolic-type surface groups, contributed to Hg(II) adsorption. The bond distance and coordination number of Hg(II) adsorption samples at pH 3.0, 4.0 and 5.5 were obtained from extended X-ray absorption fine structure (EXAFS) spectroscopy analysis. The results of SCM and XAS combined reveal that the predominant adsorption species of Hg(II) on lignin changes from HgCl(2)(0) to monodentate complex -C-O-HgCl and then bidentate complex -C-O-Hg-O-C- with increasing pH value from 2.0 to 6.0. The good agreement between SCM and XAS results provides new insight into understanding the mechanisms of Hg(II) adsorption on lignin.
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Franceschini Barbara
2005-02-01
Full Text Available Abstract Background 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. Methods This paper introduces the surface fractal dimension (Ds 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. Results We show that Ds 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. Conclusions 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.
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.)
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.
Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite
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.
PALADYN, a comprehensive land surface-vegetation-carbon cycle model of intermediate complexity
Willeit, Matteo; Ganopolski, Andrey
2016-04-01
PALADYN is presented, a new comprehensive and computationally efficient land surface-vegetation-carbon cycle model designed to be used in Earth system models of intermediate complexity for long-term simulations and paleoclimate studies. The model treats in a consistent manner the interaction between atmosphere, terrestrial vegetation and soil through the fluxes of energy, water and carbon. Energy, water and carbon are conserved. The model explicitly treats permafrost, both in physical processes and as important carbon pool. The model distinguishes 9 surface types of which 5 are different vegetation types, bare soil, land ice, lake and ocean shelf. Including the ocean shelf allows to treat continuous changes in sea level and shelf area associated with glacial cycles. Over each surface type the model solves the surface energy balance and computes the fluxes of sensible, latent and ground heat and upward shortwave and longwave radiation. It includes a single snow layer. The soil model distinguishes between three different macro surface types which have their own soil column: vegetation and bare soil, ice sheet and ocean shelf. The soil is vertically discretized into 5 layers where prognostic equations for temperature, water and carbon are consistently solved. Phase changes of water in the soil are explicitly considered. A surface hydrology module computes precipitation interception by vegetation, surface runoff and soil infiltration. The soil water equation is based on Darcy's law. Given soil water content, the wetland fraction is computed based on a topographic index. Photosynthesis is computed using a light use efficiency model. Carbon assimilation by vegetation is coupled to the transpiration of water through stomatal conductance. The model includes a dynamic vegetation module with 5 plant functional types competing for the gridcell share with their respective net primary productivity. Each macro surface type has its own carbon pools represented by a litter, a fast
Matching a surface complexation model with ab initio molecular dynamics: montmorillonite case
Energy Technology Data Exchange (ETDEWEB)
Kulik, D.A.; Churakov, S.V. [Paul Scherrer Institute, Nuclear Energy and Safety Dpt., Lab. for Waste Management, CH-5232 Villigen PSI (Switzerland)
2005-07-01
Speciation modelling of sorption on mineral-water interfaces is performed with help of surface complexation models (SCM), suitable for diluted suspensions that seem to reach adsorption equilibrium within laboratory times. Electrostatic SCMs need several input parameters even for a relatively simple oxide mineral surface. Moreover, the electrolyte ion adsorption constants in triple layer (TL) or basic Stern (BS) models depend on the inner layer capacitance density Cl, but clear physical understanding of this parameter is missing so far. SCMs can fit acidimetric or metal titration data well at quite different combinations of input parameters, and this fact casts doubt on any interpretation of fitted parameter values in terms of microscopic physicochemical mechanisms. The problem is even deeper in SCMs for clay minerals like montmorillonite having at least two surface types: the edges exposing different (aluminol and silanol) functional groups, and the basal siloxane planes with permanent charge and ion exchange. A feasible way to overcome the caveat of SCMs is seen nowadays in relying on crystallographic data and ab initio calculations to restrict the EDL setup, species stoichiometries, and input parameter values when constructing the adsorption model. The aim of this contribution is to discuss how recent advances in sample surface characterization an d in quantum-chemistry calculations for pyrophyllite can help in putting together a multi-site-surface electrostatic SCM for montmorillonite implemented in GEM approach. The quality of macroscopic model fits is checked against the titration data. (authors)
Institute of Scientific and Technical Information of China (English)
Youlong XIA; Zong-Liang YANG; Paul L. STOFFA; Mrinal K. SEN
2005-01-01
Most previous land-surface model calibration studies have defined global ranges for their parameters to search for optimal parameter sets. Little work has been conducted to study the impacts of realistic versus global ranges as well as model complexities on the calibration and uncertainty estimates. The primary purpose of this paper is to investigate these impacts by employing Bayesian Stochastic Inversion (BSI)to the Chameleon Surface Model (CHASM). The CHASM was designed to explore the general aspects of land-surface energy balance representation within a common modeling framework that can be run from a simple energy balance formulation to a complex mosaic type structure. The BSI is an uncertainty estimation technique based on Bayes theorem, importance sampling, and very fast simulated annealing.The model forcing data and surface flux data were collected at seven sites representing a wide range of climate and vegetation conditions. For each site, four experiments were performed with simple and complex CHASM formulations as well as realistic and global parameter ranges. Twenty eight experiments were conducted and 50 000 parameter sets were used for each run. The results show that the use of global and realistic ranges gives similar simulations for both modes for most sites, but the global ranges tend to produce some unreasonable optimal parameter values. Comparison of simple and complex modes shows that the simple mode has more parameters with unreasonable optimal values. Use of parameter ranges and model complexities have significant impacts on frequency distribution of parameters, marginal posterior probability density functions, and estimates of uncertainty of simulated sensible and latent heat fluxes.Comparison between model complexity and parameter ranges shows that the former has more significant impacts on parameter and uncertainty estimations.
Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption
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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.
Three-dimensional pose estimation model for object with complex surface
Directory of Open Access Journals (Sweden)
Ronghua Li
2015-02-01
Full Text Available The proposed three-dimensional pose estimation model for object with complex surface, which primarily absorbs the essence of scale-invariant feature transform and iterative closest point algorithm, includes two steps, off-line and online. At first, two kinds of feature databases are established in the off-line operations. Then, the online process mainly has three steps. The first one is two-dimensional edge extraction from red–green–blue (RGB information based on scale-invariant feature transform algorithm. The second one is three-dimensional surface reconstruction from the previous two-dimensional edge and the depth information obtained from depth camera. The last one is three-dimensional pose estimation based on camera calibration and iterative closest point algorithm. The Kinect camera is selected as the information acquisition device which can produce red–green–blue information and depth information. In the experiment, the container twist-lock with complex surface is taken as the object. The result shows that the accuracy of the proposed model is very high.
Surface complexation modeling of Cd(II) sorption to montmorillonite, bacteria, and their composite
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.
Energy Technology Data Exchange (ETDEWEB)
Powell, B A; Kersting, A; Zavarin, M; Zhao, P
2008-10-28
Due to their ubiquity in nature and chemical reactivity, aluminosilicate minerals play an important role in retarding actinide subsurface migration. However, very few studies have examined Pu interaction with clay minerals in sufficient detail to produce a credible mechanistic model of its behavior. In this work, Pu(IV) and Pu(V) interactions with silica, gibbsite (Aloxide), and Na-montmorillonite (smectite clay) were examined as a function of time and pH. Sorption of Pu(IV) and Pu(V) to gibbsite and silica increased with pH (4 to 10). The Pu(V) sorption edge shifted to lower pH values over time and approached that of Pu(IV). This behavior is apparently due to surface mediated reduction of Pu(V) to Pu(IV). Surface complexation constants describing Pu(IV)/Pu(V) sorption to aluminol and silanol groups were developed from the silica and gibbsite sorption experiments and applied to the montmorillonite dataset. The model provided an acceptable fit to the montmorillonite sorption data for Pu(V). In order to accurately predict Pu(IV) sorption to montmorillonite, the model required inclusion of ion exchange. The objective of this work is to measure the sorption of Pu(IV) and Pu(V) to silica, gibbsite, and smectite (montmorillonite). Aluminosilicate minerals are ubiquitous at the Nevada National Security Site and improving our understanding of Pu sorption to aluminosilicates (smectite clays in particular) is essential to the accurate prediction of Pu transport rates. These data will improve the mechanistic approach for modeling the hydrologic source term (HST) and provide sorption Kd parameters for use in CAU models. In both alluvium and tuff, aluminosilicates have been found to play a dominant role in the radionuclide retardation because their abundance is typically more than an order of magnitude greater than other potential sorbing minerals such as iron and manganese oxides (e.g. Vaniman et al., 1996). The sorption database used in recent HST models (Carle et al., 2006
A surface complexation and ion exchange model of Pb and Cd competitive sorption on natural soils
Serrano, Susana; O'Day, Peggy A.; Vlassopoulos, Dimitri; García-González, Maria Teresa; Garrido, Fernando
2009-02-01
The bioavailability and fate of heavy metals in the environment are often controlled by sorption reactions on the reactive surfaces of soil minerals. We have developed a non-electrostatic equilibrium model (NEM) with both surface complexation and ion exchange reactions to describe the sorption of Pb and Cd in single- and binary-metal systems over a range of pH and metal concentration. Mineralogical and exchange properties of three different acidic soils were used to constrain surface reactions in the model and to estimate surface densities for sorption sites, rather than treating them as adjustable parameters. Soil heterogeneity was modeled with >FeOH and >SOH functional groups, representing Fe- and Al-oxyhydroxide minerals and phyllosilicate clay mineral edge sites, and two ion exchange sites (X - and Y -), representing clay mineral exchange. An optimization process was carried out using the entire experimental sorption data set to determine the binding constants for Pb and Cd surface complexation and ion exchange reactions. Modeling results showed that the adsorption of Pb and Cd was distributed between ion exchange sites at low pH values and specific adsorption sites at higher pH values, mainly associated with >FeOH sites. Modeling results confirmed the greater tendency of Cd to be retained on exchange sites compared to Pb, which had a higher affinity than Cd for specific adsorption on >FeOH sites. Lead retention on >FeOH occurred at lower pH than for Cd, suggesting that Pb sorbs to surface hydroxyl groups at pH values at which Cd interacts only with exchange sites. The results from the binary system (both Pb and Cd present) showed that Cd retained in >FeOH sites decreased significantly in the presence of Pb, while the occupancy of Pb in these sites did not change in the presence of Cd. As a consequence of this competition, Cd was shifted to ion exchange sites, where it competes with Pb and possibly Ca (from the background electrolyte). Sorption on >SOH
Harrold, Z.; Hertel, M.; Gorman-Lewis, D.
2012-12-01
Dissolved uranium speciation, mobility, and remediation are increasingly important topics given continued and potential uranium (U) release from mining operations and nuclear waste. Vegetative bacterial cell surfaces are known to adsorb uranium and may influence uranium speciation in the environment. Previous investigations regarding U(VI) adsorption to bacterial spores, a differentiated and dormant cell type with a tough proteinaceous coat, include U adsorption affinity and XAFS data. We investigated the thermodynamic stability of aerobic, pH dependent uranium adsorption to bacterial spore surfaces using purified Bacillus subtilis spores in solution with 5ppm uranium. Adsorption reversibility and kinetic experiments indicate that uranium does not precipitate over the duration of the experiments and equilibrium is reached within 20 minutes. Uranium-spore adsorption edges exhibited adsorption at all pH measured between 2 and 10. Maximum adsorption was achieved around pH 7 and decreased as pH increased above 7. We used surface complexation modeling (SCM) to quantify uranium adsorption based on balanced chemical equations and derive thermodynamic stability constants for discrete uranium-spore adsorption reactions. Site specific thermodynamic stability constants provide insight on interactions occurring between aqueous uranium species and spore surface ligands. The uranium adsorption data and SCM parameters described herein, also provide a basis for predicting the influence of bacterial spores on uranium speciation in natural systems and investigating their potential as biosorption agents in engineered systems.
Dong, Wenming; Wan, Jiamin
2014-06-17
Many aquifers contaminated by U(VI)-containing acidic plumes are composed predominantly of quartz-sand sediments. The F-Area of the Savannah River Site (SRS) in South Carolina (USA) is an example. To predict U(VI) mobility and natural attenuation, we conducted U(VI) adsorption experiments using the F-Area plume sediments and reference quartz, goethite, and kaolinite. The sediments are composed of ∼96% quartz-sand and 3-4% fine fractions of kaolinite and goethite. We developed a new humic acid adsorption method for determining the relative surface area abundances of goethite and kaolinite in the fine fractions. This method is expected to be applicable to many other binary mineral pairs, and allows successful application of the component additivity (CA) approach based surface complexation modeling (SCM) at the SRS F-Area and other similar aquifers. Our experimental results indicate that quartz has stronger U(VI) adsorption ability per unit surface area than goethite and kaolinite at pH ≤ 4.0. Our modeling results indicate that the binary (goethite/kaolinite) CA-SCM under-predicts U(VI) adsorption to the quartz-sand dominated sediments at pH ≤ 4.0. The new ternary (quartz/goethite/kaolinite) CA-SCM provides excellent predictions. The contributions of quartz-sand, kaolinite, and goethite to U(VI) adsorption and the potential influences of dissolved Al, Si, and Fe are also discussed.
Modeling the surface complexation of calcium at the rutile-water interface to 250°C
Ridley, Moira K.; Machesky, Michael L.; Wesolowski, David J.; Palmer, Donald A.
2004-01-01
The adsorption behavior of metal-(hydr)oxide surfaces can be described and rationalized using a variety of surface complexation models. However, these models do not uniquely describe experimental data unless some additional insight into actual binding mechanisms for a given system is available. This paper presents the results of applying the MUlti SIte Complexation or MUSIC model, coupled with a Stern-based three layer description of the electric double layer, to Ca 2+ adsorption data on rutile surfaces from 25 to 250°C in 0.03 and 0.30 m NaCl background electrolyte. Model results reveal that the tetradentate adsorption configuration found for Sr 2+ adsorbed on the rutile (110) surface in the in situ X-ray standing wave experiments of Fenter et al. (2000) provides a good fit to all Ca 2+ adsorption data. Furthermore, it is also shown that equally good fits result from other plausible adsorption complexes, including various monodentate and bidentate adsorption configurations. These results amply demonstrate the utility of in situ spectroscopic data to constrain surface complexation modeling, and the ability of the MUSIC model approach to accommodate this spectroscopic information. Moreover, this is the first use of any surface complexation model to describe multivalent ion adsorption systematically into the hydrothermal regime.
Three-gradient regular solution model for simple liquids wetting complex surface topologies
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Sabine Akerboom
2016-10-01
Full Text Available We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in a hexagonal pattern. In line with experimental data, we find that the surface may switch from hydrophilic (contact angle on a smooth surface θY 90°. Both the Wenzel wetting state, that is cavities under the liquid are filled, as well as the Cassie–Baxter wetting state, that is air entrapment in the cavities under the liquid, were observed using our approach, without a discontinuity in the water front shape or in the water advancing contact angle θ. Therefore, air entrapment cannot be the main reason why the contact angle θ for an advancing water front varies. Rather, the contact line is pinned and curved due to the surface structures, inducing curvature perpendicular to the plane in which the contact angle θ is observed, and the contact line does not move in a continuous way, but via depinning transitions. The pinning is not limited to kinks in the surface with angles θkink smaller than the angle θY. Even for θkink > θY, contact line pinning is found. Therefore, the full 3D-structure of the inverse opal, rather than a simple parameter such as the wetting state or θkink, determines the final observed contact angle.
Karimzadeh, Lotfollah; Barthen, Robert; Stockmann, Madlen; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna
2017-07-01
High carbonate content of the European Kupferschiefer ore deposits is a challenge for acid copper leaching (pH ≤ 2). Therefore investigating the mobility behavior of Cu(II) under conditions related to an alternative, neutrophil biohydrometallurgical Cu(II) leaching approach is of interest. As glutamic acid (Glu) might be present as a component in the growth media, we studied its effects on the adsorption of Cu(II) onto kaolinite. The binary and ternary batch sorption measurements of Cu(II) and Glu onto kaolinite were performed in the presence of 10 mM NaClO4 as background electrolyte and at a pH range from 4 to 9. Sorption experiments were modeled by the charge-distribution multi-site ion complexation (CD-MUSIC) model by using single sorption site (≡SOH) and monodentate surface complexation reactions. Glu sorption on kaolinite is weak (<10%) and independent of pH. Furthermore, Glu slightly enhances the Cu(II) sorption at low pH but strongly hinders (up to 50%) the sorption at higher pH and therewith enhances copper mobility. The results of isotherms show that Cu(II)-Glu sorption onto kaolinite mimics the Freundlich model. The proposed CD-MUSIC model provides a close fit to the experimental data and predicts the sorption of Cu(II), Cu(II)-Glu and Glu onto kaolinite as well as the effect of Glu on Cu(II) mobility. Copyright © 2017 Elsevier Ltd. All rights reserved.
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
Institute of Scientific and Technical Information of China (English)
李新军; 李芳柏; 古国榜; 柳松; 王良焱; 梁园园
2003-01-01
Based on the infrared characterization of methyl orange adsorption on TiO2 surface and the titration of TiO2, the triple layer model of methyl orange adsorption on TiO2 was established according to electric double theory. The software FITEQL3.1 was applied to calculate the distribution of organic adsorption on TiO2 surface by introducing dummy components to help to overcome mathematical difficulties. It is shown that the chem. -adsorption species of methyl orange have a great adsorption amount. The adsorption constants of three kinds of surface complexation expressed as SOH+org-,SOH2org2 and SOHorg- are 5.98, 17.57 and -4.2, respectively.
Modeling the Effect of Dissolved Hydrogen Sulfide on Mg2+-water Complex on Dolomite {104} Surfaces
Shen, Zhizhang; Brown, Philip E; Szlufarska, Izabela; Xu, Huifang
2016-01-01
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved hydrogen sulfide. To characterize the role of dissolved hydrogen sulfide in the dehydration of surface Mg 2+ ions, ab initio simulations based on density functional theory (DFT) were carried out to study the thermodynamics of competitive adsorption of hydrogen sulfide and water on dolomite (104) surfaces from solution. We find that water is thermodynamically more stable on the surface with the difference in adsorption energy of -13.6 kJ/mol (in vacuum) and -12.8 kJ/mol (in aqueous solution). However, aqueous hydrogen sulfide adsorbed on the surface increases the Mg2+-H2O distances on surrounding surface sites. Two possible mechanisms were proposed for the catalytic effects of adsorbed hydrogen sulfide on the anhydrous Ca-Mg-carbonate crystallization at low temperature.
Modeling the Excess Cell Surface Stored in a Complex Morphology of Bleb-Like Protrusions
Wessler, Timothy; Yang, Xiaofeng; Chen, Alex; Roach, Nathan; Elston, Timothy C.; Wang, Qi; Jacobson, Ken; Forest, M. Gregory
2016-01-01
Cells transition from spread to rounded morphologies in diverse physiological contexts including mitosis and mesenchymal-to-amoeboid transitions. When these drastic shape changes occur rapidly, cell volume and surface area are approximately conserved. Consequently, the rounded cells are suddenly presented with a several-fold excess of cell surface whose area far exceeds that of a smooth sphere enclosing the cell volume. This excess is stored in a population of bleb-like protrusions (BLiPs), whose size distribution is shown by electron micrographs to be skewed. We introduce three complementary models of rounded cell morphologies with a prescribed excess surface area. A 2D Hamiltonian model provides a mechanistic description of how discrete attachment points between the cell surface and cortex together with surface bending energy can generate a morphology that satisfies a prescribed excess area and BLiP number density. A 3D random seed-and-growth model simulates efficient packing of BLiPs over a primary rounded shape, demonstrating a pathway for skewed BLiP size distributions that recapitulate 3D morphologies. Finally, a phase field model (2D and 3D) posits energy-based constitutive laws for the cell membrane, nematic F-actin cortex, interior cytosol, and external aqueous medium. The cell surface is equipped with a spontaneous curvature function, a proxy for the cell surface-cortex couple, that is a priori unknown, which the model “learns” from the thin section transmission electron micrograph image (2D) or the “seed and growth” model image (3D). Converged phase field simulations predict self-consistent amplitudes and spatial localization of pressure and stress throughout the cell for any posited stationary morphology target and cell compartment constitutive properties. The models form a general framework for future studies of cell morphological dynamics in a variety of biological contexts. PMID:27015526
Modeling the Excess Cell Surface Stored in a Complex Morphology of Bleb-Like Protrusions.
Directory of Open Access Journals (Sweden)
Maryna Kapustina
2016-03-01
Full Text Available Cells transition from spread to rounded morphologies in diverse physiological contexts including mitosis and mesenchymal-to-amoeboid transitions. When these drastic shape changes occur rapidly, cell volume and surface area are approximately conserved. Consequently, the rounded cells are suddenly presented with a several-fold excess of cell surface whose area far exceeds that of a smooth sphere enclosing the cell volume. This excess is stored in a population of bleb-like protrusions (BLiPs, whose size distribution is shown by electron micrographs to be skewed. We introduce three complementary models of rounded cell morphologies with a prescribed excess surface area. A 2D Hamiltonian model provides a mechanistic description of how discrete attachment points between the cell surface and cortex together with surface bending energy can generate a morphology that satisfies a prescribed excess area and BLiP number density. A 3D random seed-and-growth model simulates efficient packing of BLiPs over a primary rounded shape, demonstrating a pathway for skewed BLiP size distributions that recapitulate 3D morphologies. Finally, a phase field model (2D and 3D posits energy-based constitutive laws for the cell membrane, nematic F-actin cortex, interior cytosol, and external aqueous medium. The cell surface is equipped with a spontaneous curvature function, a proxy for the cell surface-cortex couple, that is a priori unknown, which the model "learns" from the thin section transmission electron micrograph image (2D or the "seed and growth" model image (3D. Converged phase field simulations predict self-consistent amplitudes and spatial localization of pressure and stress throughout the cell for any posited stationary morphology target and cell compartment constitutive properties. The models form a general framework for future studies of cell morphological dynamics in a variety of biological contexts.
Surface complexation modeling of U(VI) sorption on TiO{sub 2} in the presence of fulvic acid
Energy Technology Data Exchange (ETDEWEB)
Ye, Yuanlv [Ministry of Environmental Protection, Beijing (China). Nuclear and Radiation Safety Center; Univ. Lanzhou (China). Radiochemistry Lab.; Qiao, Yahua; Wang, Liang; Liu, Fudong; Zhang, Chunming [Ministry of Environmental Protection, Beijing (China). Nuclear and Radiation Safety Center; Guo, Zhijun; Wu, Wangsuo [Univ. Lanzhou (China). Radiochemistry Lab.
2016-05-01
In this work, experiments and modeling for the interactions between uranyl ion and TiO{sub 2} in the presence of fulvic acid are presented. The results demonstrated that FA is strongly bound to TiO{sub 2}, and these molecules have a very large effect on the U(VI) sorption, and vice versa. The results also demonstrated that U(VI) sorption to TiO{sub 2} in the presence and absence of sorbed FA can be well predicted with the SCD model (surface and complex distribution). According to the model calculations, the nature of the interactions between FA with U(VI) at TiO{sub 2} surface is mainly surface complex and electrostatic potential.
McDonald, Karlie; Mika, Sarah; Kolbe, Tamara; Abbott, Ben; Ciocca, Francesco; Marruedo, Amaia; Hannah, David; Schmidt, Christian; Fleckenstein, Jan; Karuse, Stefan
2016-04-01
Sub-surface hydrologic processes are highly dynamic, varying spatially and temporally with strong links to the geomorphology and hydrogeologic properties of an area. This spatial and temporal complexity is a critical regulator of biogeochemical and ecological processes within the interface groundwater - surface water (GW-SW) ecohydrological interface and adjacent ecosystems. Many GW-SW models have attempted to capture this spatial and temporal complexity with varying degrees of success. The incorporation of spatial and temporal complexity within GW-SW model configuration is important to investigate interactions with transient storage and subsurface geology, infiltration and recharge, and mass balance of exchange fluxes at the GW-SW ecohydrological interface. Additionally, characterising spatial and temporal complexity in GW-SW models is essential to derive predictions using realistic environmental conditions. In this paper we conduct a systematic Web of Science meta-analysis of conceptual, hydrodynamic, and reactive and heat transport models of the GW-SW ecohydrological interface since 2004 to explore how these models handled spatial and temporal complexity. The freshwater - groundwater ecohydrological interface was the most commonly represented in publications between 2004 and 2014 with 91% of papers followed by marine 6% and estuarine systems with 3% of papers. Of the GW-SW models published since 2004, the 52% have focused on hydrodynamic processes and heat and reactive transport). Within the hydrodynamic subset, 25% of models focused on a vertical depth of limitations of incorporating spatial and temporal variability into GW-SW models are identified as the inclusion of woody debris, carbon sources, subsurface geological structures and bioclogging into model parameterization. The technological limitations influence the types of models applied, such as hydrostatic coupled models and fully intrinsic saturated and unsaturated models, and the assumptions or
Energy Technology Data Exchange (ETDEWEB)
Brown, T.W.
2010-11-15
The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Zavarin, M; Bruton, C J
2004-12-16
Reliable quantitative prediction of contaminant transport in subsurface environments is critical to evaluating the risks associated with radionuclide migration. As part of the Underground Test Area (UGTA) program, radionuclide transport away from selected underground nuclear tests conducted in the saturated zone at the Nevada Test Site (NTS) is being examined. In the near-field environment, reactive transport simulations must account for changes in water chemistry and mineralogy as a function of time and their effect on radionuclide migration. Unlike the Kd approach, surface complexation reactions, in conjunction with ion exchange and precipitation, can be used to describe radionuclide reactive transport as a function of changing environmental conditions. They provide a more robust basis for describing radionuclide retardation in geochemically dynamic environments. In a companion report (Zavarin and Bruton, 2004), a database of radionuclide surface complexation reactions for calcite and iron oxide minerals was developed. In this report, a second set of reactions is developed: surface complexation (SC) and ion exchange (IE) to aluminosilicate minerals. The most simplified surface complexation model, the one-site non-electrostatic model (NEM), and the Vanselow IE model were used to fit a large number of published sorption data and a reaction constant database was developed. Surface complexation of Am(III), Eu(III), Np(V), Pu(IV), Pu(V), and U(VI) to aluminum oxide, silica, and aluminosilicate minerals was modeled using a generalized approach in which surface complexation to aluminosilicate >SiOH or >AlOH reactive sites was considered equivalent to the reactivity of aluminum oxide and silica reactive sites. Ion exchange was allowed to be mineral-dependent. The generalized NEM approach, in conjunction with Vanselow IE, was able to fit most published sorption data well. Fitting results indicate that surface complexation will dominate over ion exchange at pH >7 for the
Hession, W. C.; Kozarek, J. L.; Resop, J. P.
2009-12-01
Accurate stream topography measurement is important for many environmental and ecological applications, such as hydraulic modeling and habitat characterization. Topological surveys are commonly created from point measurements using methods such as total station or global positioning system (GPS) surveying. However, surveying can be time intensive and limited by poor spatial resolution and difficulty in measuring complex morphology such as boulder-filled mountain streams. This can lead to measurement and interpolation errors, which can propagate to model uncertainty. Terrestrial laser scanning (TLS) has the potential to create high resolution, high accuracy topographic maps. Two methods, total station surveying and TLS, were used to measure the topography for an 80-meter forested reach on the Staunton River in Shenandoah National Park, Virginia, USA. The 2,500 surveyed points were directly compared to the TLS point cloud (approximately 9,500,000 points). The total station and TLS datasets were processed to create unique digital elevation models (DEM) of the stream reach. The resulting DEMs were used to evaluate uncertainties in topographic surfaces due to errors in traditional surveying techniques, to evaluate the propagation of uncertainty due to these errors in habitat modeling, and to evaluate the efficacy of utilizing TLS for complex, boulder streams. Comparison of resulting topography of a complex boulder stream using terrestrial laser scanning (grey-scale surfaces) and total station surveying (grid lines).
Surface complexation modeling of U(VI) sorption on GMZ bentonite in the presence of fulvic acid
Energy Technology Data Exchange (ETDEWEB)
Zheng, Jie [Lanzhou Univ. (China). Radiochemistry Laboratory; Ministry of Industry and Information Technology, Guangzhou (China). The 5th Electronics Research Inst.; Luo, Daojun [Ministry of Industry and Information Technology, Guangzhou (China). The 5th Electronics Research Inst.; Qiao, Yahua; Wang, Liang; Zhang, Chunming [Ministry of Environmental Protection, Beijing (China). Nuclear and Radiation Safety Center; Wu, Wangsuo [Lanzhou Univ. (China). Radiochemistry Laboratory; Ye, Yuanlv [Ministry of Environmental Protection, Beijing (China). Nuclear and Radiation Safety Center; Lanzhou Univ. (China). Radiochemistry Laboratory
2017-03-01
In this work, experiments and modeling for the interactions between uranyl ion and GMZ bentonite in the presence of fulvic acid are presented. The results demonstrated that FA is strongly bound to GMZ bentonite, and these molecules have a very large effect on the U(VI) sorption. The results also demonstrated that U(VI) sorption to GMZ bentonite in the presence and absence of sorbed FA can be well predicted by combining SHM and DLM. According to the model calculations, the nature of the interactions between FA with U(VI) at GMZ bentonite surface is mainly surface complex. The first attempt to simulate clay interaction with humus by the SHM model.
Dong, Wenming; Tokunaga, Tetsu K; Davis, James A; Wan, Jiamin
2012-02-07
The mobility of an acidic uranium waste plume in the F-Area of Savannah River Site is of great concern. In order to understand and predict uranium mobility, U(VI) adsorption experiments were performed as a function of pH using background F-Area aquifer sediments and reference goethite and kaolinite (major reactive phases of F-Area sediments), and a component-additivity (CA) based surface complexation model (SCM) was developed. Our experimental results indicate that the fine fractions (≤45 μm) in sediments control U(VI) adsorption due to their large surface area, although the quartz sands show a stronger adsorption ability per unit surface area than the fine fractions at pH 4.0. Our CA model combines an existing U(VI) SCM for goethite and a modified U(VI) SCM for kaolinite along with estimated relative surface area abundances of these component minerals. The modeling approach successfully predicts U(VI) adsorption behavior by the background F-Area sediments. The model suggests that exchange sites on kaolinite dominate U(VI) adsorption at pH 6.0.
Machining of Complex Sculptured Surfaces
2012-01-01
The machining of complex sculptured surfaces is a global technological topic in modern manufacturing with relevance in both industrialized and emerging in countries particularly within the moulds and dies sector whose applications include highly technological industries such as the automotive and aircraft industry. Machining of Complex Sculptured Surfaces considers new approaches to the manufacture of moulds and dies within these industries. The traditional technology employed in the manufacture of moulds and dies combined conventional milling and electro-discharge machining (EDM) but this has been replaced with high-speed milling (HSM) which has been applied in roughing, semi-finishing and finishing of moulds and dies with great success. Machining of Complex Sculptured Surfaces provides recent information on machining of complex sculptured surfaces including modern CAM systems and process planning for three and five axis machining as well as explanations of the advantages of HSM over traditional methods ra...
Costa, Dominique; Pradier, Claire-Marie; Tielens, Frederik; Savio, Letizia
2015-12-01
Understanding the bio-physical-chemical interactions at nanostructured biointerfaces and the assembly mechanisms of so-called hybrid nano-composites is nowadays a key issue for nanoscience in view of the many possible applications foreseen. The contribution of surface science in this field is noteworthy since, using a bottom-up approach, it allows the investigation of the fundamental processes at the basis of complex interfacial phenomena and thus it helps to unravel the elementary mechanisms governing them. Nowadays it is well demonstrated that a wide variety of different molecular assemblies can form upon adsorption of small biomolecules at surfaces. The geometry of such self-organized structures can often be tuned by a careful control of the experimental conditions during the deposition process. Indeed an impressive number of studies exists (both experimental and - to a lesser extent - theoretical), which demonstrates the ability of molecular self-assembly to create different structural motifs in a more or less predictable manner, by tuning the molecular building blocks as well as the metallic substrate. In this frame, amino acids and small peptides at surfaces are key, basic, systems to be studied. The amino acids structure is simple enough to serve as a model for the chemisorption of biofunctional molecules, but their adsorption at surfaces has applications in surface functionalization, in enantiospecific catalysis, biosensing, shape control of nanoparticles or in emerging fields such as "green" corrosion inhibition. In this paper we review the most recent advances in this field. We shall start from the adsorption of amino acids at metal surfaces and we will evolve then in the direction of more complex systems, in the light of the latest improvements of surface science techniques and of computational methods. On one side, we will focus on amino acids adsorption at oxide surfaces, on the other on peptide adsorption both at metal and oxide substrates. Particular
Institute of Scientific and Technical Information of China (English)
李新军; 李芳柏; 何明兴; 王良焱; 徐悦华; 黄琮
2002-01-01
The kinetics of photocatalysis can be us ually described by Langmiur-H inshelwood adsorption expression. The adsorption can be greatly influenced by the surface properties of photocatalyst. Triple layer model (TLM) was chosen to describe the surface adsorption of TiO2 based on electrical double layer (EDL) theory at the TiO2/water interface. And through the potentiometrictit ration the parameters of TLM were determined by the extrapolation method and Fit eql3.1 software. The results show that surface complexation dominates the surfac e charge and the numerical calculation fits the experiment data satisfactorily.
Rustad, James R.; Felmy, Andrew R.; Hay, Benjamin P.
1996-05-01
A new approach to estimating stability constants for proton binding in multisite surface complexation models is presented. The method is based on molecular statics computation of energies for the formation of proton vacancies and interstitials in ideal periodic slabs representing the (100), (110), (010), (001), and (021) surfaces of goethite. Gas-phase energies of clusters representing the hydrolysis products of ferric iron are calculated using the same potential energy functions used for the surface. These energies are linearly related to the hydrolysis constants for ferric iron in aqueous solution. Stability constants for proton binding at goethite surfaces are estimated by assuming the same log K- Δ E relationship for goethite surface protonation reactions. These stability constants predict a pH of zero charge of 8.9, in adequate agreement with measurements on CO 2-free goethite. The estimated stability constants differ significantly from previous estimations based on Pauling bond strength. We find that nearly all the surface oxide ions are reactive; nineteen of the twenty-six surface sites investigated have log Kint between 7.7 and 9.4. This implies a site density between fifteen and sixteen reactive sites/nm for crystals dominated by (110) and (021) crystal faces.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.; Hu, Qinhong
2016-07-31
The additivity model assumed that field-scale reaction properties in a sediment including surface area, reactive site concentration, and reaction rate can be predicted from field-scale grain-size distribution by linearly adding reaction properties estimated in laboratory for individual grain-size fractions. This study evaluated the additivity model in scaling mass transfer-limited, multi-rate uranyl (U(VI)) surface complexation reactions in a contaminated sediment. Experimental data of rate-limited U(VI) desorption in a stirred flow-cell reactor were used to estimate the statistical properties of the rate constants for individual grain-size fractions, which were then used to predict rate-limited U(VI) desorption in the composite sediment. The result indicated that the additivity model with respect to the rate of U(VI) desorption provided a good prediction of U(VI) desorption in the composite sediment. However, the rate constants were not directly scalable using the additivity model. An approximate additivity model for directly scaling rate constants was subsequently proposed and evaluated. The result found that the approximate model provided a good prediction of the experimental results within statistical uncertainty. This study also found that a gravel-size fraction (2 to 8 mm), which is often ignored in modeling U(VI) sorption and desorption, is statistically significant to the U(VI) desorption in the sediment.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.; Hu, Qinhong
2016-07-01
This study statistically analyzed a grain-size based additivity model that has been proposed to scale reaction rates and parameters from laboratory to field. The additivity model assumed that reaction properties in a sediment including surface area, reactive site concentration, reaction rate, and extent can be predicted from field-scale grain size distribution by linearly adding reaction properties for individual grain size fractions. This study focused on the statistical analysis of the additivity model with respect to reaction rate constants using multi-rate uranyl (U(VI)) surface complexation reactions in a contaminated sediment as an example. Experimental data of rate-limited U(VI) desorption in a stirred flow-cell reactor were used to estimate the statistical properties of multi-rate parameters for individual grain size fractions. The statistical properties of the rate constants for the individual grain size fractions were then used to analyze the statistical properties of the additivity model to predict rate-limited U(VI) desorption in the composite sediment, and to evaluate the relative importance of individual grain size fractions to the overall U(VI) desorption. The result indicated that the additivity model provided a good prediction of the U(VI) desorption in the composite sediment. However, the rate constants were not directly scalable using the additivity model, and U(VI) desorption in individual grain size fractions have to be simulated in order to apply the additivity model. An approximate additivity model for directly scaling rate constants was subsequently proposed and evaluated. The result found that the approximate model provided a good prediction of the experimental results within statistical uncertainty. This study also found that a gravel size fraction (2-8mm), which is often ignored in modeling U(VI) sorption and desorption, is statistically significant to the U(VI) desorption in the sediment.
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
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.
Einstein Metrics on Complex Surfaces
Lebrun, C
1995-01-01
We consider compact complex surfaces with Hermitian metrics which are Einstein but not Kaehler. It is shown that the manifold must be CP2 blown up at 1,2, or 3 points, and the isometry group of the metric must contain a 2-torus. Thus the Page metric on CP2#(-CP2) is almost the only metric of this type.
PALADYN v1.0, a comprehensive land surface-vegetation-carbon cycle model of intermediate complexity
Willeit, Matteo; Ganopolski, Andrey
2016-10-01
PALADYN is presented; it is a new comprehensive and computationally efficient land surface-vegetation-carbon cycle model designed to be used in Earth system models of intermediate complexity for long-term simulations and paleoclimate studies. The model treats in a consistent manner the interaction between atmosphere, terrestrial vegetation and soil through the fluxes of energy, water and carbon. Energy, water and carbon are conserved. PALADYN explicitly treats permafrost, both in physical processes and as an important carbon pool. It distinguishes nine surface types: five different vegetation types, bare soil, land ice, lake and ocean shelf. Including the ocean shelf allows the treatment of continuous changes in sea level and shelf area associated with glacial cycles. Over each surface type, the model solves the surface energy balance and computes the fluxes of sensible, latent and ground heat and upward shortwave and longwave radiation. The model includes a single snow layer. Vegetation and bare soil share a single soil column. The soil is vertically discretized into five layers where prognostic equations for temperature, water and carbon are consistently solved. Phase changes of water in the soil are explicitly considered. A surface hydrology module computes precipitation interception by vegetation, surface runoff and soil infiltration. The soil water equation is based on Darcy's law. Given soil water content, the wetland fraction is computed based on a topographic index. The temperature profile is also computed in the upper part of ice sheets and in the ocean shelf soil. Photosynthesis is computed using a light use efficiency model. Carbon assimilation by vegetation is coupled to the transpiration of water through stomatal conductance. PALADYN includes a dynamic vegetation module with five plant functional types competing for the grid cell share with their respective net primary productivity. PALADYN distinguishes between mineral soil carbon, peat carbon, buried
Xiang, T.; Vivoni, E. R.; Gochis, D. J.
2011-12-01
for testing distributed hydrologic models in regions of complex terrain with seasonal changes in land surface conditions.
DEFF Research Database (Denmark)
Sø, Helle Ugilt
The adsorption of phosphate, arsenate (As(V)) and arsenite (As(III)) onto synthetic calcite was studied in a series of batch experiments. The adsorption of the three ions was studied separately followed by studies of the competition between arsenate and phosphate. The experimental data was utilized...... is complete after 1 and 2-3 hours, respectively). Also desorption is fast and complete for both ions within 0.5 h. The reversibility of the sorption process indicates that neither arsenate nor phosphate is readily incorporated into the calcite crystal lattice under our experimental conditions. The phosphate....... This clearly shows the importance of competition studies in validating multicomponent models. Extrapolation of the experimental results to calcite bearing aquifers suggests a large variability in the mobility of arsenic. Under reduced conditions, arsenite, which does not adsorb onto calcite, will dominate and...
Simple models for complex natural surfaces - A strategy for the hyperspectral era of remote sensing
Adams, John B.; Smith, Milton O.; Gillespie, Alan R.
1989-01-01
A two-step strategy for analyzing multispectral images is described. In the first step, the analyst decomposes the signal from each pixel (as expressed by the radiance or reflectance values in each channel) into components that are contributed by spectrally distinct materials on the ground, and those that are due to atmospheric effects, instrumental effects, and other factors, such as illumination. In the second step, the isolated signals from the materials on the ground are selectively edited, and recombined to form various unit maps that are interpretable within the framework of field units. The approach has been tested on multispectral images of a variety of natural land surfaces ranging from hyperarid deserts to tropical rain forests. Data were analyzed from Landsat MSS (multispectral scanner) and TM (Thematic Mapper), the airborne NS001 TM simulator, Viking Lander and Orbiter, AIS, and AVRIS (Airborne Visible and Infrared Imaging Spectrometer).
Reactive transport in surface sediments. I. Model complexity and software quality
Meysman, F.J.R.; Middelburg, J.J.; Herman, P.M.J.; Heip, C.H.R.
2003-01-01
Analysis of three recent diagenetic model codes (OMEXDIA, CANDI and STEADYSED) revealed that codes have a rigid, static and problem-specific character, leaving little autonomy for the application user. The resulting lack of flexibility and extensibility, and the associated need for ground-level repr
Pagnanelli, Francesca; Bornoroni, Lorena; Moscardini, Emanuela; Toro, Luigi
2006-05-01
model taking into account both monodentate and bidentate complexes with the three active sites (additivity of lead binding). Experimental data of metal distribution in solid and liquid phases were successfully simulated by implementing the protonation and the surface complexation constants into the database of a dedicated software for chemical equilibria.
Research on ultrasonic detection of complex surfaces
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
Parts of complex surface are widely used now in many fields, and their detection has caused much concern. In China many manufactories still carry on the traditional way of manual detection, which requires highly skilled personnel and efficiency is low. Some large manufactories have imported auto-detecting equipments, which require CAD data on the parts, or just divide the surface into several approximate planes for automatic detection. Phased-array system is seldom used, and the cost is high. Besides,most of the systems have not considered the automatic sensitivity compensation of parts with varying thickness. To improve the detection quality and efficiency of nondestructive test (NDT) of parts of complex surface, this paper puts forward an integrated ultrasonic NDT system characterized by: (1) Use of ultrasonic measurement and reverse of curved surface to solve the CAD data problem; (2) Use of an automatic sensitivity compensation algorithm (based on the part's modelling information obtained in surface reverse) to fit the variety of the thickness; (3) Use of template matching and pseudo-color imaging to improve the quality of detection results. The system features integration of low cost mature technologies, and is suitable for detection of various parts of different complex surfaces in medium-and-small enterprises. The test results showed that the system can automatically detect parts of complex surface successfully, and that the inspection result is good and reliable.
Goldberg, S. R.; Al-Abadleh, H.; Mitchell, W.
2010-12-01
Arsenic is an element that exists naturally in many rocks and minerals around the world, accumulates in petroleum, shale, and coal deposits as a result of biogeochemical processes, and is found in fly ash from fuel combustion. Arsenic compounds in their organic and inorganic forms pose both health and environmental risks. The environmental fate of arsenic compounds is controlled to a large extent by their surface interactions with inorganic and organic surfaces. We report results from applying the triple layer surface complexation model to adsorption isotherm and pH-envelope experimental data of dimethylarsenic acid, DMA, and p-arsanilic acid, p-AsA on the iron oxides, hematite and goethite. Ligand exchange reactions were based on the interpretation of ATR-FTIR spectra of DMA and p-AsA surface complexes. Surface coverage of the organoarsenicals was quantified in-situ from the spectral component at 840 cm-1. The best model fit to the DMA adsorption data was obtained using an outer-sphere complex, whereas for p-AsA, best model fit was obtained using two monodentate inner-sphere surface complexes. The significance of the results is discussed in relation to improving modeling tools used by environmental regulators. Accurate predictive modeling tools are needed for effective design of arsenic removal technologies using iron oxide minerals.
Glynn, P.D.
2003-01-01
One-dimensional (1D) geochemical transport modeling is used to demonstrate the effects of speciation and sorption reactions on the ground-water transport of Np and Pu, two redox-sensitive elements. Earlier 1D simulations (Reardon, 1981) considered the kinetically limited dissolution of calcite and its effect on ion-exchange reactions (involving 90Sr, Ca, Na, Mg and K), and documented the spatial variation of a 90Sr partition coefficient under both transient and steady-state chemical conditions. In contrast, the simulations presented here assume local equilibrium for all reactions, and consider sorption on constant potential, rather than constant charge, surfaces. Reardon's (1981) seminal findings on the spatial and temporal variability of partitioning (of 90Sr) are reexamined and found partially caused by his assumption of a kinetically limited reaction. In the present work, sorption is assumed the predominant retardation process controlling Pu and Np transport, and is simulated using a diffuse-double-layer-surface-complexation (DDLSC) model. Transport simulations consider the infiltration of Np- and Pu-contaminated waters into an initially uncontaminated environment, followed by the cleanup of the resultant contamination with uncontaminated water. Simulations are conducted using different spatial distributions of sorption capacities (with the same total potential sorption capacity, but with different variances and spatial correlation structures). Results obtained differ markedly from those that would be obtained in transport simulations using constant Kd, Langmuir or Freundlich sorption models. When possible, simulation results (breakthrough curves) are fitted to a constant K d advection-dispersion transport model and compared. Functional differences often are great enough that they prevent a meaningful fit of the simulation results with a constant K d (or even a Langmuir or Freundlich) model, even in the case of Np, a weakly sorbed radionuclide under the
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
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
Directory of Open Access Journals (Sweden)
Olchawa Ryszard
2015-07-01
Full Text Available Penetration of the liposome membranes doped with vanadium complex formed in the liquid-crystalline phase from egg yolk lecithin (EYL by the TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl spin probes has been investigated. The penetration process was followed by 360 hours at 24°C, using the electron spin resonance (EPR method. The spectroscopic parameter of the partition (F of this probe indicated that a maximum rigidity of the membrane was at 3% concentration of the vanadium complex. Computer simulations showed that the increase in the rigidity of the membrane corresponds to the closure of gaps in the surface layer of the membrane, and indicates the essential role of the membrane surface in transport processes.
Mitchell, William; Goldberg, Sabine; Al-Abadleh, Hind A
2011-06-15
Arsenic is an element that exists naturally in many rocks and minerals around the world. It also accumulates in petroleum, shale, oil sands, and coal deposits as a result of biogeochemical processes, and it has been found in fly ash from the combustion of solid biofuels. Arsenic compounds in their organic and inorganic forms pose both a health and an environmental risk, and continue to be a challenge to the energy industry. The environmental fate and removal technologies of arsenic compounds are controlled to a large extent by their surface interactions with inorganic and organic adsorbents. We report thermodynamic binding constants, K(binding), from applying the triple-layer surface complexation model to adsorption isotherm and pH envelope data for dimethylarsinic acid (DMA) and p-arsanilic acid (p-AsA) on hematite and goethite. Ligand exchange reactions were constructed based on the interpretation of ATR-FTIR spectra of DMA and p-AsA surface complexes. Surface coverage of adsorbates was quantified in situ from the spectral component at 840 cm(-1). The best fit to the DMA adsorption data was obtained using outer-sphere complex formation, whereas for p-AsA, the best fit was obtained using two monodentate inner-sphere surface complexes. The significance of the results is discussed in relation to improving modeling tools used by environmental regulators and the energy sector for optimum control of arsenic content in fuels.
Joyeux, Marc
2014-01-01
The Histone-like Nucleoid Structuring protein (H-NS) is a nucleoid-associated protein, which is involved in both gene regulation and DNA compaction. Although it is a key player in genome organization by forming bridges between DNA duplexes, the precise structure of complexes of DNA and H-NS proteins is still not well understood. In particular, it is not clear whether the structure of DNA/H-NS complexes in the living cell is similar to that of complexes deposited on mica surfaces, which may be observed by AFM microscopy. A coarse-grained model, which helps getting more insight into this question, is described and analyzed in the present paper. This model is able of describing both the bridging of bacterial DNA by H-NS in the bulk and the deposition and equilibration of the complex on a charged surface. Simulations performed with the model reveal that a slight attraction between DNA and the charged surface is sufficient to let DNA/H-NS complexes reorganize from 3D coils to planar plasmids bridged by H-NS protei...
Directory of Open Access Journals (Sweden)
Oleg Svatos
2013-01-01
Full Text Available In this paper we analyze complexity of time limits we can find especially in regulated processes of public administration. First we review the most popular process modeling languages. There is defined an example scenario based on the current Czech legislature which is then captured in discussed process modeling languages. Analysis shows that the contemporary process modeling languages support capturing of the time limit only partially. This causes troubles to analysts and unnecessary complexity of the models. Upon unsatisfying results of the contemporary process modeling languages we analyze the complexity of the time limits in greater detail and outline lifecycles of a time limit using the multiple dynamic generalizations pattern. As an alternative to the popular process modeling languages there is presented PSD process modeling language, which supports the defined lifecycles of a time limit natively and therefore allows keeping the models simple and easy to understand.
Yao, Yao; Huang, Jianbin; Luo, Yong; Zhao, Zongci
2016-06-01
Sea ice plays an important role in the air-ice-ocean interaction, but it is often represented simply in many regional atmospheric models. The Noah sea ice scheme, which is the only option in the current Weather Research and Forecasting (WRF) model (version 3.6.1), has a problem of energy imbalance due to its simplification in snow processes and lack of ablation and accretion processes in ice. Validated against the Surface Heat Budget of the Arctic Ocean (SHEBA) in situ observations, Noah underestimates the sea ice temperature which can reach -10 °C in winter. Sensitivity tests show that this bias is mainly attributed to the simulation within the ice when a time-dependent ice thickness is specified. Compared with the Noah sea ice model, the high-resolution thermodynamic snow and ice model (HIGHTSI) uses more realistic thermodynamics for snow and ice. Most importantly, HIGHTSI includes the ablation and accretion processes of sea ice and uses an interpolation method which can ensure the heat conservation during its integration. These allow the HIGHTSI to better resolve the energy balance in the sea ice, and the bias in sea ice temperature is reduced considerably. When HIGHTSI is coupled with the WRF model, the simulation of sea ice temperature by the original Polar WRF is greatly improved. Considering the bias with reference to SHEBA observations, WRF-HIGHTSI improves the simulation of surface temperature, 2 m air temperature and surface upward long-wave radiation flux in winter by 6, 5 °C and 20 W m-2, respectively. A discussion on the impact of specifying sea ice thickness in the WRF model is presented. Consistent with previous research, prescribing the sea ice thickness with observational information results in the best simulation among the available methods. If no observational information is available, we present a new method in which the sea ice thickness is initialized from empirical estimation and its further change is predicted by a complex thermodynamic
Complex multiplication of abelian surfaces
Streng, Theodorus Cornelis
2010-01-01
The theory of complex multiplication makes it possible to construct certain class fields and abelian varieties. The main theme of this thesis is making these constructions explicit for the case where the abelian varieties have dimension 2. Chapter I is an introduction to complex multiplication
Debating complexity in modeling
Hunt, Randall J.; Zheng, Chunmiao
1999-01-01
Complexity in modeling would seem to be an issue of universal importance throughout the geosciences, perhaps throughout all science, if the debate last year among groundwater modelers is any indication. During the discussion the following questions and observations made up the heart of the debate.
An index of floodplain surface complexity
Scown, Murray W.; Thoms, Martin C.; DeJager, Nathan R.
2016-01-01
Floodplain surface topography is an important component of floodplain ecosystems. It is the primary physical template upon which ecosystem processes are acted out, and complexity in this template can contribute to the high biodiversity and productivity of floodplain ecosystems. There has been a limited appreciation of floodplain surface complexity because of the traditional focus on temporal variability in floodplains as well as limitations to quantifying spatial complexity. An index of floodplain surface complexity (FSC) is developed in this paper and applied to eight floodplains from different geographic settings. The index is based on two key indicators of complexity, variability in surface geometry (VSG) and the spatial organisation of surface conditions (SPO), and was determined at three sampling scales. FSC, VSG, and SPO varied between the eight floodplains and these differences depended upon sampling scale. Relationships between these measures of spatial complexity and seven geomorphological and hydrological drivers were investigated. There was a significant decline in all complexity measures with increasing floodplain width, which was explained by either a power, logarithmic, or exponential function. There was an initial rapid decline in surface complexity as floodplain width increased from 1.5 to 5 km, followed by little change in floodplains wider than 10 km. VSG also increased significantly with increasing sediment yield. No significant relationships were determined between any of the four hydrological variables and floodplain surface complexity.
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.
Boccara, Nino
2010-01-01
Modeling Complex Systems, 2nd Edition, explores the process of modeling complex systems, providing examples from such diverse fields as ecology, epidemiology, sociology, seismology, and economics. It illustrates how models of complex systems are built and provides indispensable mathematical tools for studying their dynamics. This vital introductory text is useful for advanced undergraduate students in various scientific disciplines, and serves as an important reference book for graduate students and young researchers. This enhanced second edition includes: . -recent research results and bibliographic references -extra footnotes which provide biographical information on cited scientists who have made significant contributions to the field -new and improved worked-out examples to aid a student’s comprehension of the content -exercises to challenge the reader and complement the material Nino Boccara is also the author of Essentials of Mathematica: With Applications to Mathematics and Physics (Springer, 2007).
MOHAMMED, Syed Abu Sayeed
2013-01-01
The main aim of this paper was to model the behavior of red soil and black cotton soil along with fly ash mixture to sorption of chromium at different ranges of pH. Visual MINTEQ version 3.0 was used; it was found that the model predicted the behavior accurately and this was compared with an experimental work done earlier. By conducting this simulation study, it was found that surface complexation and reduction played an important role in the sorption process, which gave a new impetus...
Modeling complexes of modeled proteins.
Anishchenko, Ivan; Kundrotas, Petras J; Vakser, Ilya A
2017-03-01
Structural characterization of proteins is essential for understanding life processes at the molecular level. However, only a fraction of known proteins have experimentally determined structures. This fraction is even smaller for protein-protein complexes. Thus, structural modeling of protein-protein interactions (docking) primarily has to rely on modeled structures of the individual proteins, which typically are less accurate than the experimentally determined ones. Such "double" modeling is the Grand Challenge of structural reconstruction of the interactome. Yet it remains so far largely untested in a systematic way. We present a comprehensive validation of template-based and free docking on a set of 165 complexes, where each protein model has six levels of structural accuracy, from 1 to 6 Å C(α) RMSD. Many template-based docking predictions fall into acceptable quality category, according to the CAPRI criteria, even for highly inaccurate proteins (5-6 Å RMSD), although the number of such models (and, consequently, the docking success rate) drops significantly for models with RMSD > 4 Å. The results show that the existing docking methodologies can be successfully applied to protein models with a broad range of structural accuracy, and the template-based docking is much less sensitive to inaccuracies of protein models than the free docking. Proteins 2017; 85:470-478. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
A surface complexation model of YREE sorption on Ulva lactuca in 0.05-5.0 M NaCl solutions
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
Krýza, Ondřej; Lexa, Ondrej; Závada, Prokop; Schulmann, Karel; Gapais, Denis; Cosgrove, John
2017-04-01
Recently, a PIV (particle image velocimetry) analysis method is optical method abundantly used in many technical branches where material flow visualization and quantification is important. Typical examples are studies of liquid flow through complex channel system, gas spreading or combustion problematics. In our current research we used this method for investigation of two types of complex analogue geodynamic and tectonic experiments. First class of experiments is aimed to model large-scale oroclinal buckling as an analogue of late Paleozoic to early Mesozoic evolution of Central Asian Orogenic Belt (CAOB) resulting from nortward drift of the North-China craton towards the Siberian craton. Here we studied relationship between lower crustal and lithospheric mantle flows and upper crustal deformation respectively. A second class of experiments is focused to more general study of a lower crustal flow in indentation systems that represent a major component of some large hot orogens (e.g. Bohemian massif). The most of simulations in both cases shows a strong dependency of a brittle structures shape, that are situated in upper crust, on folding style of a middle and lower ductile layers which is influenced by rheological, geometrical and thermal conditions of different parts across shortened domain. The purpose of PIV application is to quantify material redistribution in critical domains of the model. The derivation of flow direction and calculation of strain-rate and total displacement field in analogue experiments is generally difficult and time-expensive or often performed only on a base of visual evaluations. PIV method operates with set of images, where small tracer particles are seeded within modeled domain and are assumed to faithfully follow the material flow. On base of pixel coordinates estimation the material displacement field, velocity field, strain-rate, vorticity, tortuosity etc. are calculated. In our experiments we used velocity field divergence to
Gutmann, Torsten; Walaszek, Bernadeta; Yeping, Xu; Wächtler, Maria; del Rosal, Iker; Grünberg, Anna; Poteau, Romuald; Axet, Rosa; Lavigne, Guy; Chaudret, Bruno; Limbach, Hans-Heinrich; Buntkowsky, Gerd
2010-08-25
The (2)H quadrupolar interaction is a sensitive tool for the characterization of deuterium-metal binding states. In the present study, experimental solid-state (2)H MAS NMR techniques are used in the investigations of two ruthenium clusters, D(4)Ru(4)(CO)(12) (1) and D(2)Ru(6)(CO)(18) (2), which serve as model compounds for typical two-fold, three-fold, and octahedral coordination sites on metal surfaces. By line-shape analysis of the (2)H MAS NMR measurements of sample 1, a quadrupolar coupling constant of 67 +/- 1 kHz, an asymmetry parameter of 0.67 +/- 0.1, and an isotropic chemical shift of -17.4 ppm are obtained. In addition to the neutral complex, sample 2 includes two ionic clusters, identified as anionic [DRu(6)(CO)(18)](-) (2(-)) and cationic [D(3)Ru(6)(CO)(18)](+) (2(+)). By virtue of the very weak quadrupolar interaction (Quantum chemical DFT calculations at different model structures for these ruthenium clusters were arranged in order to help in the interpretation of the experimental results. It is shown that the (2)H nuclear quadrupolar interaction is a sensitive tool for distinguishing the binding state of the deuterons to the transition metal. Combining the data from the polynuclear complexes with the data from mononuclear complexes, a molecular ruler for quadrupolar interactions is created. This ruler now permits the solid-state NMR spectroscopic characterization of deuterium adsorbed on the surfaces of catalytically active metal nanoparticles.
Sporadic meteoroid complex: Modeling
Andreev, V.
2014-07-01
The distribution of the sporadic meteoroids flux density over the celestial sphere is the common form of representation of the meteoroids distribution in the vicinity of the Earth's orbit. The determination of the flux density of sporadic meteor bodies is Q(V,e,f) = Q_0 P_e(V) P(e,f) where V is the meteoroid velocity, e,f are the radiant coordinates, Q_0 is the meteoroid flux over whole celestial sphere, P_e(V) is the conditional velocity distributions and P(e,f) is the radiant distribution over the celestial sphere. The sporadic meteoroid complex model is analytical and based on heliocentric velocities and radiant distributions. The multi-mode character of the heliocentric velocity and radiant distributions follows from the analysis of meteor observational data. This fact points to a complicated structure of the sporadic meteoroid complex. It is the consequence of the plurality of the parent bodies and the origin mechanisms of the meteoroids. The meteoroid complex was divided into four groups for that reason and with a goal of more accurate modelling of velocities and radiant distributions. As the classifying parameter to determine the meteoroid membership in any group, we adopt the Tisserand invariant relative to Jupiter T_J = 1/a + 2 A_J^{-3/2} √{a (1 - e^2)} cos i and the meteoroid orbit inclination i. Two meteoroid groups relate to long-period and short-period comets. One meteoroid group is related to asteroids. The relationship to the last, fourth group is a problematic one. Then, we construct models of radiant and velocity distributions for each group. The analytical model for the whole sporadic meteoroid complex is the sum of the ones for each group.
Sharif, M.S.U.; Davis, R.K.; Steele, K.F.; Kim, B.; Hays, P.D.; Kresse, T.M.; Fazio, J.A.
2011-01-01
The potential health impact of As in drinking water supply systems in the Mississippi River Valley alluvial aquifer in the state of Arkansas, USA is significant. In this context it is important to understand the occurrence, distribution and mobilization of As in the Mississippi River Valley alluvial aquifer. Application of surface complexation models (SCMs) to predict the sorption behavior of As and hydrous Fe oxides (HFO) in the laboratory has increased in the last decade. However, the application of SCMs to predict the sorption of As in natural sediments has not often been reported, and such applications are greatly constrained by the lack of site-specific model parameters. Attempts have been made to use SCMs considering a component additivity (CA) approach which accounts for relative abundances of pure phases in natural sediments, followed by the addition of SCM parameters individually for each phase. Although few reliable and internally consistent sorption databases related to HFO exist, the use of SCMs using laboratory-derived sorption databases to predict the mobility of As in natural sediments has increased. This study is an attempt to evaluate the ability of the SCMs using the geochemical code PHREEQC to predict solid phase As in the sediments of the Mississippi River Valley alluvial aquifer in Arkansas. The SCM option of the double-layer model (DLM) was simulated using ferrihydrite and goethite as sorbents quantified from chemical extractions, calculated surface-site densities, published surface properties, and published laboratory-derived sorption constants for the sorbents. The model results are satisfactory for shallow wells (10.6. m below ground surface), where the redox condition is relatively oxic or mildly suboxic. However, for the deep alluvial aquifer (21-36.6. m below ground surface) where the redox condition is suboxic to anoxic, the model results are unsatisfactory. ?? 2011 Elsevier Ltd.
Akdim, Mohamed Reda
2003-09-01
Nowadays plasmas are used for various applications such as the fabrication of silicon solar cells, integrated circuits, coatings and dental cleaning. In the case of a processing plasma, e.g. for the fabrication of amorphous silicon solar cells, a mixture of silane and hydrogen gas is injected in a reactor. These gases are decomposed by making a plasma. A plasma with a low degree of ionization (typically 10_5) is usually made in a reactor containing two electrodes driven by a radio-frequency (RF) power source in the megahertz range. Under the right circumstances the radicals, neutrals and ions can react further to produce nanometer sized dust particles. The particles can stick to the surface and thereby contribute to a higher deposition rate. Another possibility is that the nanometer sized particles coagulate and form larger micron sized particles. These particles obtain a high negative charge, due to their large radius and are usually trapped in a radiofrequency plasma. The electric field present in the discharge sheaths causes the entrapment. Such plasmas are called dusty or complex plasmas. In this thesis numerical models are presented which describe dusty plasmas in reactive and nonreactive plasmas. We started first with the development of a simple one-dimensional silane fluid model where a dusty radio-frequency silane/hydrogen discharge is simulated. In the model, discharge quantities like the fluxes, densities and electric field are calculated self-consistently. A radius and an initial density profile for the spherical dust particles are given and the charge and the density of the dust are calculated with an iterative method. During the transport of the dust, its charge is kept constant in time. The dust influences the electric field distribution through its charge and the density of the plasma through recombination of positive ions and electrons at its surface. In the model this process gives an extra production of silane radicals, since the growth of dust is
Stable surface solitons in truncated complex potentials.
He, Yingji; Mihalache, Dumitru; Zhu, Xing; Guo, Lina; Kartashov, Yaroslav V
2012-07-01
We show that surface solitons in the one-dimensional nonlinear Schrödinger equation with truncated complex periodic potential can be stabilized by linear homogeneous losses, which are necessary to balance gain in the near-surface channel arising from the imaginary part of potential. Such solitons become stable attractors when the strength of homogeneous losses acquires values from a limited interval and they exist in focusing and defocusing media. The domains of stability of the surface solitons shrink with an increase in the amplitude of the imaginary part of complex potential.
Stable surface solitons in truncated complex potentials
He, Yingji; Zhu, Xing; Guo, Lina; Kartashov, Yaroslav V
2012-01-01
We show that surface solitons in the one-dimensional nonlinear Schr\\"odinger equation with truncated complex periodic potential can be stabilized by linear homogeneous losses, which are necessary to balance gain in the near-surface channel arising from the imaginary part of potential. Such solitons become stable attractors when the strength of homogeneous losses acquires values from a limited interval and they exist in focusing and defocusing media. The domains of stability of surface solitons shrink with increase of the amplitude of imaginary part of complex potential.
Polystochastic Models for Complexity
Iordache, Octavian
2010-01-01
This book is devoted to complexity understanding and management, considered as the main source of efficiency and prosperity for the next decades. Divided into six chapters, the book begins with a presentation of basic concepts as complexity, emergence and closure. The second chapter looks to methods and introduces polystochastic models, the wave equation, possibilities and entropy. The third chapter focusing on physical and chemical systems analyzes flow-sheet synthesis, cyclic operations of separation, drug delivery systems and entropy production. Biomimetic systems represent the main objective of the fourth chapter. Case studies refer to bio-inspired calculation methods, to the role of artificial genetic codes, neural networks and neural codes for evolutionary calculus and for evolvable circuits as biomimetic devices. The fifth chapter, taking its inspiration from systems sciences and cognitive sciences looks to engineering design, case base reasoning methods, failure analysis, and multi-agent manufacturing...
Energy Technology Data Exchange (ETDEWEB)
Zavarin, M; Bruton, C J
2004-12-17
Reliable quantitative prediction of contaminant transport in subsurface environments is critical to evaluating the risks associated with radionuclide migration. As part of the Underground Test Area (UGTA) project, radionuclide transport away from various underground nuclear tests conducted in the saturated zone at the Nevada Test Site (NTS) is being examined. In the near-field environment, reactive transport simulations must account for changes in water chemistry and mineralogy as a function of time and their effect on radionuclide migration. Unlike the K{sub d} approach, surface complexation (SC) reactions, in conjunction with ion exchange and precipitation, can be used to describe radionuclide reactive transport as a function of changing environmental conditions. They provide a more robust basis for describing radionuclide retardation in geochemically dynamic environments. The interaction between several radionuclides considered relevant to the UGTA project and iron oxides and calcite are examined in this report. The interaction between these same radionuclides and aluminosilicate minerals is examined in a companion report (Zavarin and Bruton, 2004). Selection criteria for radionuclides were based on abundance, half-life, toxicity to human and environmental health, and potential mobility at NTS (Tompson et al., 1999). Both iron oxide and calcite minerals are known to be present at NTS in various locations and are likely to affect radionuclide migration from the near-field. Modeling the interaction between radionuclides and these minerals was based on surface complexation. The effectiveness of the most simplified SC model, the one-site Non-Electrostatic Model (NEM), to describe sorption under various solution conditions is evaluated in this report. NEM reactions were fit to radionuclide sorption data available in the literature, as well as sorption data recently collected for the UGTA project, and a NEM database was developed. For radionuclide-iron oxide sorption
Decomposition and reconstitution principle for complex surfaces and its applications
Institute of Scientific and Technical Information of China (English)
黄克正; 艾兴; 张承瑞
1997-01-01
Though there are already a variety of models for complex surfaces, they are not so convenient as needed in practice. A hierarchical model and the principle of decomposition and reconstitution for complex surfaces have been proposed, which have the potential to enhance the support of automated design systems on creative work intelligently Then the progress made is discussed involving the applications of the new principle in the following three areas:conjugation surface calculation, tool path generation in numerically controlled machining, and machining process innovation by re-recognition
Energy Technology Data Exchange (ETDEWEB)
Payne, Timothy E. [Australian Nuclear Science and Technology Organisation (ANSTO), Menai (Australia); Waite, T. David [School of Civil and Environmental Engineering, University of New South Wales, Sydney (Australia)
1999-07-01
The safety assessment of repositories requires models of sorption to be included in the computer codes used for predicting radionuclide migration. Typically, these codes rely on the distribution coefficient (K{sub d} value) to describe sorption. In this paper, the sorption behaviour of U is used as a case study for the development of different types of sorption models. Adsorption isotherms relate the amount of absorbed radionuclide to its dissolved concentration, but usually can not account for the effects of variables such as the pH, ionic strength or the presence of complexing ligands without adjustment of parameter values. The surface complexation model (SCM) offers a more fundamental description of sorption, but requires a large experimental data base, with systematic variation of parameters such as pH and radionuclide concentration. Model uncertainties that derive from the experimental data must be taken into account. The SCM can be used to constrain the range of radionuclide K{sub d} values that may occur in a given environment. (author)
The snowcover energy balance is typically dominated by net radiation and sensible and latent heat fluxes. Validation of the two latter components is rare and often difficult to undertake at complex mountain sites. Latent heat flux, the focus of this paper, is the primary coupling mechanism between...
Modelling Complexity in Musical Rhythm
Liou, Cheng-Yuan; Wu, Tai-Hei; Lee, Chia-Ying
2007-01-01
This paper constructs a tree structure for the music rhythm using the L-system. It models the structure as an automata and derives its complexity. It also solves the complexity for the L-system. This complexity can resolve the similarity between trees. This complexity serves as a measure of psychological complexity for rhythms. It resolves the music complexity of various compositions including the Mozart effect K488. Keyword: music perception, psychological complexity, rhythm, L-system, autom...
Directory of Open Access Journals (Sweden)
Michael Graf
2013-07-01
Full Text Available The spectral wave model SWAN (Simulating Waves Nearshore was applied to Lake Zurich, a narrow pre-Alpine lake in Switzerland. The aim of the study is to investigate whether the model system consisting of SWAN and the numerical weather prediction model COSMO-2 is a suitable tool for wave forecasts for the pre-Alpine Lake Zurich. SWAN is able to simulate short-crested wind-generated surface waves. The model was forced with a time varying wind field taken from COSMO-2 with hourly outputs. Model simulations were compared with measured wave data at one near-shore site during a frontal passage associated with strong on-shore winds. The overall course of the measured wave height is well captured in the SWAN simulation: the wave amplitude significantly increases during the frontal passage followed by a transient drop in amplitude. The wave pattern on Lake Zurich is quite complex. It strongly depends on the inherent variability of the wind field and on the external forcing due to the surrounding complex topography. The influence of the temporal wind resolution is further studied with two sensitivity experiments. The first one considers a low-pass filtered wind field, based on a 2-h running mean of COSMO-2 output, and the second experiment uses simple synthetic gusts, which are implemented into the SWAN model and take into account short-term fluctuations of wind speed at 1-sec resolution. The wave field significantly differs for the 1-h and 2-h simulations, but is only negligibly affected by the gusts.
Complexity regularized hydrological model selection
Pande, S.; Arkesteijn, L.; Bastidas, L.A.
2014-01-01
This paper uses a recently proposed measure of hydrological model complexity in a model selection exercise. It demonstrates that a robust hydrological model is selected by penalizing model complexity while maximizing a model performance measure. This especially holds when limited data is available.
Complexity regularized hydrological model selection
Pande, S.; Arkesteijn, L.; Bastidas, L.A.
2014-01-01
This paper uses a recently proposed measure of hydrological model complexity in a model selection exercise. It demonstrates that a robust hydrological model is selected by penalizing model complexity while maximizing a model performance measure. This especially holds when limited data is available.
Surface complexation of Pb(II) by hexagonal birnessite nanoparticles
Energy Technology Data Exchange (ETDEWEB)
Kwon, K.; Refson, K.; Sposito, G.
2010-10-15
Natural hexagonal birnessite is a poorly-crystalline layer type Mn(IV) oxide precipitated by bacteria and fungi which has a particularly high adsorption affinity for Pb(II). X-ray spectroscopic studies have shown that Pb(II) forms strong inner-sphere surface complexes mainly at two sites on hexagonal birnessite nanoparticles: triple corner-sharing (TCS) complexes on Mn(IV) vacancies in the interlayers and double edge-sharing (DES) complexes on lateral edge surfaces. Although the TCS surface complex has been well characterized by spectroscopy, some important questions remain about the structure and stability of the complexes occurring on the edge surfaces. First-principles simulation techniques such as density functional theory (DFT) offer a useful way to address these questions by providing complementary information that is difficult to obtain by spectroscopy. Following this computational approach, we used spin-polarized DFT to perform total-energy-minimization geometry optimizations of several possible Pb(II) surface complexes on model birnessite nanoparticles similar to those that have been studied experimentally. We first validated our DFT calculations by geometry optimizations of (1) the Pb-Mn oxyhydroxide mineral, quenselite (PbMnO{sub 2}OH), and (2) the TCS surface complex, finding good agreement with experimental structural data while uncovering new information about bonding and stability. Our geometry optimizations of several protonated variants of the DES surface complex led us to conclude that the observed edge-surface species is very likely to be this complex if the singly-coordinated terminal O that binds to Pb(II) is protonated. Our geometry optimizations also revealed that an unhydrated double corner-sharing (DCS) species that has been proposed as an alternative to the DES complex is intrinsically unstable on nanoparticle edge surfaces, but could become stabilized if the local coordination environment is well-hydrated. A significant similarity exists
Deduction of static surface roughness from complex excess attenuation.
Nichols, Andrew; Attenborough, Keith; Taherzadeh, Shahram
2011-03-01
Data for complex excess attenuation have been used to determine the effective surface admittance and hence characteristic roughness size of a surface comprising a random distribution of semi-cylindrical rods on an acoustically hard plane. The inversion for roughness size is based on a simplified boss model. The technique is shown to be effective to within 4%, up to a threshold roughness packing density of 32%, above which the interaction between scattering elements appears to exceed that allowed by the model.
Hyun, S.P.; Fox, P.M.; Davis, J.A.; Campbell, K.M.; Hayes, K.F.; Long, P.E.
2009-01-01
A study of U(VI) adsorption by aquifer sediment samples from a former uranium mill tailings site at Rifle, Colorado, was conducted under oxic conditions as a function of pH, U(VI), Ca, and dissolved carbonate concentration. Batch adsorption experiments were performed using tailings site at Naturita, Colorado, indicated that possible calcite nonequilibrium of dissolved calcium concentration should be evaluated. The modeling results also illustrate the importance of the range of data used in deriving the best fit model parameters. ?? 2009 American Chemical Society.
Kim, Chang Woo; Rhee, Young Min
2016-11-08
Constructing a reliable potential energy surface (PES) is a key step toward computationally studying the chemical dynamics of any molecular system. The interpolation scheme is a useful tool that can closely follow the accuracy of quantum chemical means at a dramatically reduced computational cost. However, applying interpolation to building a PES of a large molecule is not a straightforward black-box approach, as it frequently encounters practical difficulties associated with its large dimensionality. Here, we present detailed courses of applying interpolation toward building a PES of a large chromophore molecule. We take the example of S0 and S1 electronic states of bacteriochlorophyll a (BChla) molecules in the Fenna-Matthews-Olson light harvesting complex. With a reduced model molecule that bears BChla's main π-conjugated ring, various practical approaches are designed for improving the PES quality in a stable manner and for fine-tuning the final surface such that the surface can be adopted for long time molecular dynamics simulations. Combined with parallel implementation, we show that interpolated mechanics/molecular mechanics (IM/MM) simulations of the entire complex in the nanosecond time scale can be conducted readily without any practical issues. With 1500 interpolation data points for each chromophore unit, the PES error relative to the reference quantum chemical calculation is found to be ∼0.15 eV in the thermally accessible region of the conformational space, together with ∼0.01 eV error in S0 - S1 transition energies. The performance issue related to the use of a large interpolation database within the framework of our parallel routines is also discussed.
Hydrological land surface modelling
DEFF Research Database (Denmark)
Ridler, Marc-Etienne Francois
to imperfect model forecasts. It remains a crucial challenge to account for system uncertainty, so as to provide model outputs accompanied by a quantified confidence interval. Properly characterizing and reducing uncertainty opens-up the opportunity for risk-based decision-making and more effective emergency...... and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface...... temperature are explored in a multi-objective calibration experiment to optimize the parameters in a SVAT model in the Sahel. The two satellite derived variables were effective at constraining most land-surface and soil parameters. A data assimilation framework is developed and implemented with an integrated...
Hydrological land surface modelling
DEFF Research Database (Denmark)
Ridler, Marc-Etienne Francois
Recent advances in integrated hydrological and soil-vegetation-atmosphere transfer (SVAT) modelling have led to improved water resource management practices, greater crop production, and better flood forecasting systems. However, uncertainty is inherent in all numerical models ultimately leading...... and disaster management. The objective of this study is to develop and investigate methods to reduce hydrological model uncertainty by using supplementary data sources. The data is used either for model calibration or for model updating using data assimilation. Satellite estimates of soil moisture and surface...... hydrological and tested by assimilating synthetic hydraulic head observations in a catchment in Denmark. Assimilation led to a substantial reduction of model prediction error, and better model forecasts. Also, a new assimilation scheme is developed to downscale and bias-correct coarse satellite derived soil...
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.
Zhu, Ruo-Gu; Jiang, Kun; Qing, Zhao-Bo; Liu, Yue-Hui; Yan, Jun
2006-11-01
Taiji image originated from ancient China. It is not only the Taoism emblem but also the ancient graphic presentation sign to everything origin. It either has a too far-reaching impact on traditional culture of China, or is influencing the development of current natural science. On the basis of analyzing the classical philosophic theory of two-dimensional (2-D) Taiji image, we developed it into the model of complex interior surface-three-dimensional (3-D) Taiji ball, and explored its possible applications. Combining modern mathematics and physics knowledge, we have studied on the physical meaning of 3-D Taiji ball, thus the plane change of original Taiji image is developed into space change which is more close to the real world. The change layers are obvious increased notably, and the amount of information included in this model increases correspondingly. We also realized a special paper 3-D Taiji ball whose surface is coved with metal foil by means of laser manufacture. A new experiment set-up for measuring micro displace has been designed and constituted thus the relation between capacitance and micro displacement for the 3-D Taiji ball has performed. Experimental and theoretical analyses are also finished. This models of 3-D Taiji ball for physical characteristics are the first time set up. Experimental data and fitting curves between capacitance and micro displacement for the special paper Taiji ball coved with metal foil are suggested. It is shown that the special Taiji ball has less leakage capacitance or more strengthen electric field than an ordinary half ball capacitance. Finally their potential applied values are explored.
Jessen, Søren; Postma, Dieke; Larsen, Flemming; Nhan, Pham Quy; Hoa, Le Quynh; Trang, Pham Thi Kim; Long, Tran Vu; Viet, Pham Hung; Jakobsen, Rasmus
2012-12-01
Three surface complexation models (SCMs) developed for, respectively, ferrihydrite, goethite and sorption data for a Pleistocene oxidized aquifer sediment from Bangladesh were used to explore the effect of multicomponent adsorption processes on As mobility in a reduced Holocene floodplain aquifer along the Red River, Vietnam. The SCMs for ferrihydrite and goethite yielded very different results. The ferrihydrite SCM favors As(III) over As(V) and has carbonate and silica species as the main competitors for surface sites. In contrast, the goethite SCM has a greater affinity for As(V) over As(III) while PO43- and Fe(II) form the predominant surface species. The SCM for Pleistocene aquifer sediment resembles most the goethite SCM but shows more Si sorption. Compiled As(III) adsorption data for Holocene sediment was also well described by the SCM determined for Pleistocene aquifer sediment, suggesting a comparable As(III) affinity of Holocene and Pleistocene aquifer sediments. A forced gradient field experiment was conducted in a bank aquifer adjacent to a tributary channel to the Red River, and the passage in the aquifer of mixed groundwater containing up to 74% channel water was observed. The concentrations of As (SCM correctly predicts desorption for As(III) but for Si and PO43- it predicts an increased adsorption instead of desorption. The goethite SCM correctly predicts desorption of both As(III) and PO43- but failed in the prediction of Si desorption. These results indicate that the prediction of As mobility, by using SCMs for synthetic Fe-oxides, will be strongly dependent on the model chosen. The SCM based on the Pleistocene aquifer sediment predicts the desorption of As(III), PO43- and Si quite superiorly, as compared to the SCMs for ferrihydrite and goethite, even though Si desorption is still somewhat under-predicted. The observation that a SCM calibrated on a different sediment can predict our field results so well suggests that sediment based SCMs may be a
Appropriate complexity landscape modeling
Larsen, Laurel G.; Eppinga, Maarten B.|info:eu-repo/dai/nl/304834971; Passalacqua, Paola; Getz, Wayne M.; Rose, Kenneth A.; Liang, Man
2016-01-01
Advances in computing technology, new and ongoing restoration initiatives, concerns about climate change's effects, and the increasing interdisciplinarity of research have encouraged the development of landscape-scale mechanistic models of coupled ecological-geophysical systems. However, communicati
Schenone, Agustina V; Conte, Leandro O; Botta, María A; Alfano, Orlando M
2015-05-15
This study reports the application of the photo-Fenton process for the degradation of the herbicide 2,4-dichlorophenoxyacetic (2,4-D). The objective of this research was the evaluation of the procedure at natural pH (pH = 5) using the ferrioxalate complex as iron source at two incident irradiation levels. For this purpose, different combinations of attenuation filters from a solar simulator were tested. Since the process depends on several parameters, the influence of the temperature (T) and peroxide to 2,4-D initial concentration ratio (R) were investigated and optimized by the application of a three-level factorial experimental design combined with the Response Surface Methodology (RSM). The significance of models and their coefficients were assessed with the analysis of variance (ANOVA). The found optimal conditions were: T = 50 °C and R = 46.3 and T = 41.53 °C and R = 41.46, achieving experimental conversions of 91.4 and 95.9% for the low and high radiation levels, respectively. The obtained results are very close to the values predicted by the quadratic models (93.8 and 100.0%). It was concluded that temperature and hydrogen peroxyde concentration have different influences on the response factor depending on the incident irradiation level. It was demonstrated that RSM is a good tool for studying the effects of different variables and their interactions on 2,4-D conversion percentage in the photo-Fenton process. In addition, solution acute toxicity was also evaluated during the treatments under optimum conditions, since some degradation by-products of 2,4-D can be more toxic than the parent compound. For this purpose, the commonly used Microtox(®) test based on the bacteria Vibrio fischeri was employed. Copyright © 2015 Elsevier Ltd. All rights reserved.
Digital Modeling Phenomenon Of Surface Ground Movement
Directory of Open Access Journals (Sweden)
Ioan Voina
2016-11-01
Full Text Available With the development of specialized software applications it was possible to approach and resolve complex problems concerning automating and process optimization for which are being used field data. Computerized representation of the shape and dimensions of the Earth requires a detailed mathematical modeling, known as "digital terrain model". The paper aims to present the digital terrain model of Vulcan mining, Hunedoara County, Romania. Modeling consists of a set of mathematical equations that define in detail the surface of Earth and has an approximate surface rigorously and mathematical, that calculated the land area. Therefore, the digital terrain model means a digital representation of the earth's surface through a mathematical model that approximates the land surface modeling, which can be used in various civil and industrial applications in. To achieve the digital terrain model of data recorded using linear and nonlinear interpolation method based on point survey which highlights the natural surface studied. Given the complexity of this work it is absolutely necessary to know in detail of all topographic elements of work area, without the actions to be undertaken to project and manipulate would not be possible. To achieve digital terrain model, within a specialized software were set appropriate parameters required to achieve this case study. After performing all steps we obtained digital terrain model of Vulcan Mine. Digital terrain model is the complex product, which has characteristics that are equivalent to the specialists that use satellite images and information stored in a digital model, this is easier to use.
Identification of complex molecules at surfaces
Green, F. M.; Dell, E. J.; Gilmore, I. S.; Seah, M. P.
2008-04-01
In this study, we develop a simple method using the SMILES molecular structure format to simulate fragmentation pathways in secondary ion mass spectrometry (SIMS). These pathways are found to have good agreement with fragmentation pathways identified using G-SIMS-FPM (Fragmentation Pathway Mapping) using the two examples of folic acid and Irganox 1010. G-SIMS is an easy-to-use method that considerably simplifies complex static SIMS spectra. G-SIMS-FPM allows the molecular structure to be re-assembled by following fragmentation pathways as the G-SIMS surface plasma temperature is varied. The simulated pathways help reduce the wide choice of possible structures faced by analysts as the molecular structure is reassembled, leading to more reliable molecular identification. A rapid method to establish a foundation database of simulated pathways using the community and a web-based system is proposed.
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.
Prediction models in complex terrain
DEFF Research Database (Denmark)
Marti, I.; Nielsen, Torben Skov; Madsen, Henrik
2001-01-01
The objective of the work is to investigatethe performance of HIRLAM in complex terrain when used as input to energy production forecasting models, and to develop a statistical model to adapt HIRLAM prediction to the wind farm. The features of the terrain, specially the topography, influence...
Pluralistic Modeling of Complex Systems
Helbing, Dirk
2010-01-01
The modeling of complex systems such as ecological or socio-economic systems can be very challenging. Although various modeling approaches exist, they are generally not compatible and mutually consistent, and empirical data often do not allow one to decide what model is the right one, the best one, or most appropriate one. Moreover, as the recent financial and economic crisis shows, relying on a single, idealized model can be very costly. This contribution tries to shed new light on problems that arise when complex systems are modeled. While the arguments can be transferred to many different systems, the related scientific challenges are illustrated for social, economic, and traffic systems. The contribution discusses issues that are sometimes overlooked and tries to overcome some frequent misunderstandings and controversies of the past. At the same time, it is highlighted how some long-standing scientific puzzles may be solved by considering non-linear models of heterogeneous agents with spatio-temporal inte...
Surface Flux Modeling for Air Quality Applications
Directory of Open Access Journals (Sweden)
Limei Ran
2011-08-01
Full Text Available For many gasses and aerosols, dry deposition is an important sink of atmospheric mass. Dry deposition fluxes are also important sources of pollutants to terrestrial and aquatic ecosystems. The surface fluxes of some gases, such as ammonia, mercury, and certain volatile organic compounds, can be upward into the air as well as downward to the surface and therefore should be modeled as bi-directional fluxes. Model parameterizations of dry deposition in air quality models have been represented by simple electrical resistance analogs for almost 30 years. Uncertainties in surface flux modeling in global to mesoscale models are being slowly reduced as more field measurements provide constraints on parameterizations. However, at the same time, more chemical species are being added to surface flux models as air quality models are expanded to include more complex chemistry and are being applied to a wider array of environmental issues. Since surface flux measurements of many of these chemicals are still lacking, resistances are usually parameterized using simple scaling by water or lipid solubility and reactivity. Advances in recent years have included bi-directional flux algorithms that require a shift from pre-computation of deposition velocities to fully integrated surface flux calculations within air quality models. Improved modeling of the stomatal component of chemical surface fluxes has resulted from improved evapotranspiration modeling in land surface models and closer integration between meteorology and air quality models. Satellite-derived land use characterization and vegetation products and indices are improving model representation of spatial and temporal variations in surface flux processes. This review describes the current state of chemical dry deposition modeling, recent progress in bi-directional flux modeling, synergistic model development research with field measurements, and coupling with meteorological land surface models.
Modelling Canopy Flows over Complex Terrain
Grant, Eleanor R.; Ross, Andrew N.; Gardiner, Barry A.
2016-06-01
Recent studies of flow over forested hills have been motivated by a number of important applications including understanding CO_2 and other gaseous fluxes over forests in complex terrain, predicting wind damage to trees, and modelling wind energy potential at forested sites. Current modelling studies have focussed almost exclusively on highly idealized, and usually fully forested, hills. Here, we present model results for a site on the Isle of Arran, Scotland with complex terrain and heterogeneous forest canopy. The model uses an explicit representation of the canopy and a 1.5-order turbulence closure for flow within and above the canopy. The validity of the closure scheme is assessed using turbulence data from a field experiment before comparing predictions of the full model with field observations. For near-neutral stability, the results compare well with the observations, showing that such a relatively simple canopy model can accurately reproduce the flow patterns observed over complex terrain and realistic, variable forest cover, while at the same time remaining computationally feasible for real case studies. The model allows closer examination of the flow separation observed over complex forested terrain. Comparisons with model simulations using a roughness length parametrization show significant differences, particularly with respect to flow separation, highlighting the need to explicitly model the forest canopy if detailed predictions of near-surface flow around forests are required.
Modelling Canopy Flows over Complex Terrain
Grant, Eleanor R.; Ross, Andrew N.; Gardiner, Barry A.
2016-12-01
Recent studies of flow over forested hills have been motivated by a number of important applications including understanding CO_2 and other gaseous fluxes over forests in complex terrain, predicting wind damage to trees, and modelling wind energy potential at forested sites. Current modelling studies have focussed almost exclusively on highly idealized, and usually fully forested, hills. Here, we present model results for a site on the Isle of Arran, Scotland with complex terrain and heterogeneous forest canopy. The model uses an explicit representation of the canopy and a 1.5-order turbulence closure for flow within and above the canopy. The validity of the closure scheme is assessed using turbulence data from a field experiment before comparing predictions of the full model with field observations. For near-neutral stability, the results compare well with the observations, showing that such a relatively simple canopy model can accurately reproduce the flow patterns observed over complex terrain and realistic, variable forest cover, while at the same time remaining computationally feasible for real case studies. The model allows closer examination of the flow separation observed over complex forested terrain. Comparisons with model simulations using a roughness length parametrization show significant differences, particularly with respect to flow separation, highlighting the need to explicitly model the forest canopy if detailed predictions of near-surface flow around forests are required.
Energy Technology Data Exchange (ETDEWEB)
Koretsky, Carla [Western Michigan University
2013-11-29
Hexavalent chromium is a highly toxic contaminant that has been introduced into aquifers and shallow sediments and soils via many anthropogenic activities. Hexavalent chromium contamination is a problem or potential problem in the shallow subsurface at several DOE sites, including Hanford, Idaho National Laboratory, Los Alamos National Laboratory and the Oak Ridge Reservation (DOE, 2008). To accurately quantify the fate and transport of hexavalent chromium at DOE and other contaminated sites, robust geochemical models, capable of correctly predicting changes in chromium chemical form resulting from chemical reactions occurring in subsurface environments are needed. One important chemical reaction that may greatly impact the bioavailability and mobility of hexavalent chromium in the subsurface is chemical binding to the surfaces of particulates, termed adsorption or surface complexation. Quantitative thermodynamic surface complexation models have been derived that can correctly calculate hexavalent chromium adsorption on well-characterized materials over ranges in subsurface conditions, such pH and salinity. However, models have not yet been developed for hexavalent chromium adsorption on many important constituents of natural soils and sediments, such as clay minerals. Furthermore, most of the existing thermodynamic models have been developed for relatively simple, single solid systems and have rarely been tested for the complex mixtures of solids present in real sediments and soils. In this study, the adsorption of hexavalent chromium was measured as a function of pH (3-10), salinity (0.001 to 0.1 M NaNO3), and partial pressure of carbon dioxide(0-5%) on a suite of naturally-occurring solids including goethite (FeOOH), hydrous manganese oxide (MnOOH), hydrous ferric oxide (Fe(OH)3), γ-alumina (Al2O3), kaolinite (Al2Si2O5(OH)4), and montmorillonite (Na3(Al, Mg)2Si4O10(OH)2-nH2O). The results show that all of these materials can bind substantial quantities of
Computational models of complex systems
Dabbaghian, Vahid
2014-01-01
Computational and mathematical models provide us with the opportunities to investigate the complexities of real world problems. They allow us to apply our best analytical methods to define problems in a clearly mathematical manner and exhaustively test our solutions before committing expensive resources. This is made possible by assuming parameter(s) in a bounded environment, allowing for controllable experimentation, not always possible in live scenarios. For example, simulation of computational models allows the testing of theories in a manner that is both fundamentally deductive and experimental in nature. The main ingredients for such research ideas come from multiple disciplines and the importance of interdisciplinary research is well recognized by the scientific community. This book provides a window to the novel endeavours of the research communities to present their works by highlighting the value of computational modelling as a research tool when investigating complex systems. We hope that the reader...
Modelling land surface - atmosphere interactions
DEFF Research Database (Denmark)
Rasmussen, Søren Højmark
related to inaccurate land surface modelling, e.g. enhanced warm bias in warm dry summer months. Coupling the regional climate model to a hydrological model shows the potential of improving the surface flux simulations in dry periods and the 2 m air temperature in general. In the dry periods......The study is investigates modelling of land surface – atmosphere interactions in context of fully coupled climatehydrological model. With a special focus of under what condition a fully coupled model system is needed. Regional climate model inter-comparison projects as ENSEMBLES have shown bias...... representation of groundwater in the hydrological model is found to important and this imply resolving the small river valleys. Because, the important shallow groundwater is found in the river valleys. If the model does not represent the shallow groundwater then the area mean surface flux calculation...
Prediction models in complex terrain
DEFF Research Database (Denmark)
Marti, I.; Nielsen, Torben Skov; Madsen, Henrik
2001-01-01
are calculated using on-line measurements of power production as well as HIRLAM predictions as input thus taking advantage of the auto-correlation, which is present in the power production for shorter pediction horizons. Statistical models are used to discribe the relationship between observed energy production......The objective of the work is to investigatethe performance of HIRLAM in complex terrain when used as input to energy production forecasting models, and to develop a statistical model to adapt HIRLAM prediction to the wind farm. The features of the terrain, specially the topography, influence...... and HIRLAM predictions. The statistical models belong to the class of conditional parametric models. The models are estimated using local polynomial regression, but the estimation method is here extended to be adaptive in order to allow for slow changes in the system e.g. caused by the annual variations...
Minimal model for spoof acoustoelastic surface states
Energy Technology Data Exchange (ETDEWEB)
Christensen, J., E-mail: jochri@fotonik.dtu.dk; Willatzen, M. [Department of Photonics Engineering, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark); Liang, Z. [College of Electronic Science and Technology, Shenzhen University, Shenzhen (China)
2014-12-15
Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simulations confirm the feasibility of the model and we demonstrate illustrative examples such as resonant transmissions and waveguiding to show a few examples of many where spoof elastic surface waves are useful.
Minimal model for spoof acoustoelastic surface states
Directory of Open Access Journals (Sweden)
J. Christensen
2014-12-01
Full Text Available Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simulations confirm the feasibility of the model and we demonstrate illustrative examples such as resonant transmissions and waveguiding to show a few examples of many where spoof elastic surface waves are useful.
Birke, Ronald L; Znamenskiy, Vasiliy; Lombardi, John R
2010-06-07
Vibrational frequency calculations were made for a Ag(10)-pyridine vertex complex with density functional theory (DFT) for static simulated spectra and with time-dependent DFT (TD-DFT) for preresonance and resonance simulated spectra using both B3LYP/LANL2DZ and BP86/TZP methodologies. In addition, 40 excited states of the complex were calculated and assigned symmetry based on a C(2v) symmetry of the optimized complex found with B3LYP/LANL2DZ. Molecular orbital isosurfaces show that the excited states involve both Ag(10) intercluster excitations and charge-transfer (CT) excitations between the Ag nanocluster and the pyridine molecule. An excitation around 500 nm involving CT from the Ag cluster to pyridine was found in both calculations. For free pyridine, the relative average deviations between unscaled calculated and experimental results were 1.5 cm(-1) for BP86 and 3.1 cm(-1) for the B3LYP calculations. For the complex, simulated spectra at a variety of excitation wavelengths were calculated. In the case of 514 nm excitation, the simulated Raman cross section from the TD-DFT calculations (near the CT resonance) was plotted versus Raman shift frequency and compared with an experimental surface enhanced Raman scattering (SERS) spectrum obtained on an oxidation-reduction cycle, ORC roughened Ag electrode. The BP86 TD-DFT calculation with finite damping term showed a better fit to experimental spectrum with respect to both relative intensities and frequencies. The average deviation of the unscaled BP86 calculations for 16 bands in the experimental spectrum was 13.0 cm(-1). The calculated spectrum in both cases shows many contributions from nontotally symmetric as well as totally symmetric modes, indicating the contribution of Herzberg-Teller (HT) scattering. The simulated intensities of the Raman modes of different symmetry from Ag(10)-pyridine can be correlated with HT intensity borrowing from excited states of given symmetry and decent oscillator strength. These
Balakrishnan, Suhrid; Roy, Amit; Ierapetritou, Marianthi G.; Flach, Gregory P.; Georgopoulos, Panos G.
2003-12-01
In this work, a computationally efficient Bayesian framework for the reduction and characterization of parametric uncertainty in computationally demanding environmental 3-D numerical models has been developed. The framework is based on the combined application of the Stochastic Response Surface Method (SRSM, which generates accurate and computationally efficient statistically equivalent reduced models) and the Markov chain Monte Carlo method. The application selected to demonstrate this framework involves steady state groundwater flow at the U.S. Department of Energy Savannah River Site General Separations Area, modeled using the Subsurface Flow And Contaminant Transport (FACT) code. Input parameter uncertainty, based initially on expert opinion, was found to decrease in all variables of the posterior distribution. The joint posterior distribution obtained was then further used for the final uncertainty analysis of the stream base flows and well location hydraulic head values.
Complex Networks in Psychological Models
Wedemann, R. S.; Carvalho, L. S. A. V. D.; Donangelo, R.
We develop schematic, self-organizing, neural-network models to describe mechanisms associated with mental processes, by a neurocomputational substrate. These models are examples of real world complex networks with interesting general topological structures. Considering dopaminergic signal-to-noise neuronal modulation in the central nervous system, we propose neural network models to explain development of cortical map structure and dynamics of memory access, and unify different mental processes into a single neurocomputational substrate. Based on our neural network models, neurotic behavior may be understood as an associative memory process in the brain, and the linguistic, symbolic associative process involved in psychoanalytic working-through can be mapped onto a corresponding process of reconfiguration of the neural network. The models are illustrated through computer simulations, where we varied dopaminergic modulation and observed the self-organizing emergent patterns at the resulting semantic map, interpreting them as different manifestations of mental functioning, from psychotic through to normal and neurotic behavior, and creativity.
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...
Nonparametric Bayesian Modeling of Complex Networks
DEFF Research Database (Denmark)
Schmidt, Mikkel Nørgaard; Mørup, Morten
2013-01-01
Modeling structure in complex networks using Bayesian nonparametrics makes it possible to specify flexible model structures and infer the adequate model complexity from the observed data. This article provides a gentle introduction to nonparametric Bayesian modeling of complex networks: Using...... for complex networks can be derived and point out relevant literature....
Complex fluids modeling and algorithms
Saramito, Pierre
2016-01-01
This book presents a comprehensive overview of the modeling of complex fluids, including many common substances, such as toothpaste, hair gel, mayonnaise, liquid foam, cement and blood, which cannot be described by Navier-Stokes equations. It also offers an up-to-date mathematical and numerical analysis of the corresponding equations, as well as several practical numerical algorithms and software solutions for the approximation of the solutions. It discusses industrial (molten plastics, forming process), geophysical (mud flows, volcanic lava, glaciers and snow avalanches), and biological (blood flows, tissues) modeling applications. This book is a valuable resource for undergraduate students and researchers in applied mathematics, mechanical engineering and physics.
Classification of flat slant surfaces in complex Euclidean plane
Chen, Bang-Yen
2002-01-01
It is well-known that the classification of flat surfaces in Euclidean 3space is one of the most basic results in differential geometry. For surfaces in the complex Euclidean plane $C^{2}$ endowed with almost complex structure $J$ , flat surfaces are the simplest ones from intrinsic point of views. On the other hand, from $J$ -action point of views, the most natural surfaces in $C^{2}$ are slant surfaces, i.e., surfaces with constant Wintinger angle. In this paper the author completely classi...
Refined curve counting on complex surfaces
Göttsche, Lothar; Shende, Vivek
2012-01-01
We define refined invariants which "count" nodal curves in sufficiently ample linear systems on surfaces, conjecture that their generating function is multiplicative, and conjecture explicit formulas in the case of K3 and abelian surfaces. We also give a refinement of the Caporaso-Harris recursion, and conjecture that it produces the same invariants in the sufficiently ample setting. The refined recursion specializes at y = -1 to the Itenberg-Kharlamov-Shustin recursion for Welschinger invari...
Hybrid models for complex fluids
Tronci, Cesare
2010-01-01
This paper formulates a new approach to complex fluid dynamics, which accounts for microscopic statistical effects in the micromotion. While the ordinary fluid variables (mass density and momentum) undergo usual dynamics, the order parameter field is replaced by a statistical distribution on the order parameter space. This distribution depends also on the point in physical space and its dynamics retains the usual fluid transport features while containing the statistical information on the order parameter space. This approach is based on a hybrid moment closure for Yang-Mills Vlasov plasmas, which replaces the usual cold-plasma assumption. After presenting the basic properties of the hybrid closure, such as momentum map features, singular solutions and Casimir invariants, the effect of Yang-Mills fields is considered and a direct application to ferromagnetic fluids is presented. Hybrid models are also formulated for complex fluids with symmetry breaking. For the special case of liquid crystals, a hybrid formul...
Surface nucleation in complex rheological systems
Herfurth, J.; Ulrich, J.
2017-07-01
Forced nucleation induced by suitable foreign seeds is an important tool to control the production of defined crystalline products. The quality of a surface provided by seed materials represents an important variable in the production of crystallizing layers that means for the nucleation process. Parameters like shape and surface structure, size and size distribution of the seed particles as well as the ability to hold up the moisture (the solvent), can have an influence on the nucleation process of different viscous supersaturated solutions. Here the properties of different starch powders as seeds obtained from corn, potato, rice, tapioca and wheat were tested. It could be found, that the best nucleation behavior of a sugar solution could be reached with the use of corn starch as seed material. Here the surface of the crystallized sugar layer is smooth, crystallization time is short (product is easily reproducible. Beneficial properties of seed materials are therefore an edged, uneven surface, small particle sizes as well as low moisture content at ambient conditions within the seed materials.
Hamieh, Ali Imad
2017-02-01
The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).
Minimal model for spoof acoustoelastic surface states
DEFF Research Database (Denmark)
Christensen, Johan; Liang, Z.; Willatzen, Morten
2014-01-01
Similar to textured perfect electric conductors for electromagnetic waves sustaining artificial or spoof surface plasmons we present an equivalent phenomena for the case of sound. Aided by a minimal model that is able to capture the complex wave interaction of elastic cavity modes and airborne...... sound radiation in perfect rigid panels, we construct designer acoustoelastic surface waves that are entirely controlled by the geometrical environment. Comparisons to results obtained by full-wave simu- lations confirm the feasibility of the model and we demonstrate illustrative examples...
Complexity Metrics for Spreadsheet Models
Bregar, Andrej
2008-01-01
Several complexity metrics are described which are related to logic structure, data structure and size of spreadsheet models. They primarily concentrate on the dispersion of cell references and cell paths. Most metrics are newly defined, while some are adapted from traditional software engineering. Their purpose is the identification of cells which are liable to errors. In addition, they can be used to estimate the values of dependent process metrics, such as the development duration and effort, and especially to adjust the cell error rate in accordance with the contents of each individual cell, in order to accurately asses the reliability of a model. Finally, two conceptual constructs - the reference branching condition cell and the condition block - are discussed, aiming at improving the reliability, modifiability, auditability and comprehensibility of logical tests.
Numerical models of complex diapirs
Podladchikov, Yu.; Talbot, C.; Poliakov, A. N. B.
1993-12-01
Numerically modelled diapirs that rise into overburdens with viscous rheology produce a large variety of shapes. This work uses the finite-element method to study the development of diapirs that rise towards a surface on which a diapir-induced topography creeps flat or disperses ("erodes") at different rates. Slow erosion leads to diapirs with "mushroom" shapes, moderate erosion rate to "wine glass" diapirs and fast erosion to "beer glass"- and "column"-shaped diapirs. The introduction of a low-viscosity layer at the top of the overburden causes diapirs to develop into structures resembling a "Napoleon hat". These spread lateral sheets.
Pavement Aging Model by Response Surface Modeling
Directory of Open Access Journals (Sweden)
Manzano-Ramírez A.
2011-10-01
Full Text Available In this work, surface course aging was modeled by Response Surface Methodology (RSM. The Marshall specimens were placed in a conventional oven for time and temperature conditions established on the basis of the environment factors of the region where the surface course is constructed by AC-20 from the Ing. Antonio M. Amor refinery. Volatilized material (VM, load resistance increment (ΔL and flow resistance increment (ΔF models were developed by the RSM. Cylindrical specimens with real aging were extracted from the surface course pilot to evaluate the error of the models. The VM model was adequate, in contrast (ΔL and (ΔF models were almost adequate with an error of 20 %, that was associated with the other environmental factors, which were not considered at the beginning of the research.
Complex land surface phenologies of moisture status
Henebry, G. M.; Doubkova, M.
2006-12-01
Making cross-scale linkages from experimental plots or flux tower footprints to regional and continental extents is made difficult by disparate spatial and temporal scales between process and observation. While exchanges between the vegetated land surface and the atmospheric boundary layer are continual, sampling and observations are typically intermittent in time and limited across space. Remote sensing of reflected sunlight has proven useful to track ecological dynamics. These observations are, however, restricted to daytime and often obscured by cloud cover, necessitating production of multi-date composites. The current generation of passive microwave radiometers can observe the land surface both day and night regardless of cloudiness, albeit at a spatial resolution coarser than typically used in ecological remote sensing. Datastreams from the AMSR-E (Advanced Microwave Scanning Radiometer-EOS) onboard NASA's Aqua platform are processed daily at the National Snow and Ice Data Center (NSIDC) into various products, including global retrievals of surficial soil moisture and vegetation water content based on microwave brightness temperatures observed at multiple frequencies. Due to sensor orbit and swath width, gaps occur at the lower latitudes in daily products. We have further processed the product-streams from the descending (01:30) and ascending (13:30) orbits into separate smoothed daily composites using an 8-day retrospective moving average. Of particular interest for synoptic ecology is the diel difference in vegetation water content. When the difference between the pre-dawn and the early afternoon values is positive, it suggests that the supply of moisture from the root zone is not able to keep pace with evapotranspiration during the day, but the soil and canopy moisture equalize overnight. Time series of the diel difference show rapid changes in moisture status in response to precipitation events and dry spells. What constitutes the appropriate baseline
Surface Complexation at the TiO(2) (anatase)/Aqueous Solution Interface: Chemisorption of Catechol.
Rodríguez; Blesa; Regazzoni
1996-01-15
Catechol adsorbs at the TiO(2) (anatase)/aqueous solution interface forming inner-sphere surface complexes. The UV-visible differential reflectance spectrum of surface titanium-catecholate complexes presents a band centered at 420 nm which corresponds to the ligand to metal charge transfer transition within the surface complexes. At pH values below pK(a1), the surface excess of catechol is almost insensitive toward pH and presents a Langmuirian dependence with the concentration of uncomplexed catechol. The ratio Gamma(max):N(S) (N(S) being the measured density of available OH surface groups) indicates a prevailing 1 to 2 ligand exchange adsorption stoichiometry. In the range pH >/= pK(a1), the catechol surface excess decreases markedly with increasing pH. Formation of 1 to 1 surface complexes produces an excess of negative surface charge that is revealed by the shift of the iep to lower pH values. The reported data, which are supplemented with information on the charging behavior of TiO(2) suspended in indifferent electrolyte solutions, are interpreted in terms of the multi-site surface complexation model. In this model, two types of surface OH groups are considered: identical withTiOH(1/3-) and identical withOH(1/3+). Although both surface groups undergo protonation-deprotonation reactions, only identical withTiOH(1/3-) are prone to chemisorption.
Molecularly imprinted Ru complex catalysts integrated on oxide surfaces.
Muratsugu, Satoshi; Tada, Mizuki
2013-02-19
Selective catalysis is critical for the development of green chemical processes, and natural enzymes that possess specialized three-dimensional reaction pockets with catalytically active sites represent the most sophisticated systems for selective catalysis. A reaction space in an enzyme consists of an active metal center, functional groups for molecular recognition (such as amino acids), and a surrounding protein matrix to prepare the reaction pocket. The artificial design of such an integrated catalytic unit in a non-enzymatic system remains challenging. Molecular imprinting of a supported metal complex provides a promising approach for shape-selective catalysis. In this process, an imprinted cavity with a shape matched to a template molecule is created in a polymer matrix with a catalytically active metal site. In this Account, we review our studies on molecularly imprinted metal complex catalysts, focusing on Ru complexes, on oxide surfaces for shape-selective catalysis. Oxide surface-attached transition metal complex catalysts not only improve thermal stability and catalyst dispersion but also provide unique catalytic performance not observed in homogeneous precursors. We designed molecularly imprinted Ru complexes by using surface-attached Ru complexes with template ligands and inorganic/organic surface matrix overlayers to control the chemical environment around the active metal complex catalysts on oxide surfaces. We prepared the designed, molecularly imprinted Ru complexes on SiO(2) surfaces in a step-by-step manner and characterized them with solid-state (SS) NMR, diffuse-reflectance (DR) UV-vis, X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller isotherm (BET), X-ray fluorescence (XRF), and Ru K-edge extended X-ray absorption fine structure (EXAFS). The catalytic performances of these Ru complexes suggest that this process of molecular imprinting facilitates the artificial integration of catalytic functions at surfaces. Further advances such
Research on Ultrasonic NDT System for Complex Surface Parts
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Aimed at inner quality controlling for complex surface parts, an ultrasonic testing system for complex surface parts has been developed using ultrasonic NDT(Non-destructive Testing)which has features of strong penetration, well direction, high sensitivity, low cost, and harmless to people and material. The technologies of the computer, NC (Numerical control), precision mechanism, signal analysis and processing were integrated in the testing system. The system includes a PC, system software, ultrasonic data ...
Feuerbacher, Sven; Sommerfeld, Thomas; Cederbaum, Lorenz S
2004-02-15
Whereas conical intersections between potential energy surfaces of bound states are well known, the interaction of short-lived states has been investigated only rarely. Here, we present several systematically constructed model Hamiltonians to study the topology of intersecting complex potential energy surfaces describing short-lived states: We find the general phenomenon of doubly intersecting complex energy surfaces, i.e., there are two points instead of one as in the case of bound states where the potential energy surfaces coalesce. In addition, seams of intersections of the respective real and imaginary parts of the potential energy surfaces emanate from these two points. Using the Sigma* and Pi* resonance states of the chloroethene anion as a practical example, we demonstrate that our complete linear model Hamiltonian is able to reproduce all phenomena found in explicitly calculated ab initio complex potential energy surfaces.
Research on Complexity of Surface Undulating Shapes of Rock Joints
Institute of Scientific and Technical Information of China (English)
1998-01-01
The surface undulating shapes of rock joints have been described qualitatively or experimental-quantitatively for a long time. The non-determined describing method can not fit quantitative evaluation of mechanical parameters of rock joints in engineering. In this paper, relative amplitude (RA) is chosen as a quantitative-describing index of surface measurement of 1 023 surface undulating curves which conducted by profile curve device(PCD). We discuss the nonuniformity,anisotropy and unhomogeneity of surface undulating shapes of joints. A new method that analyzes the complexity of surface undulating shapes of rock joints directional-statistically in various rock joints is also put forward.
Ternary Complexation on Bacterial Surfaces: Implications for Subsurface Anion Transport
Maclean, L. C.; Higginbottom, C. M.; Fowle, D. A.
2002-12-01
The physical, chemical, and biological controls on contaminant mobilities in aquatic ecosystems must be determined to establish the threat that contamination poses to the environment. Quantitative models of contaminant mobilities are required as a prerequisite to guide remediation efforts and to prioritize the potential hazard to the ecosystem of each contaminated site. It is well established that mineral surface adsorption is an important control on contaminant mobilities, and many studies have utilized thermodynamics to quantify metal/organic adsorption in order to yield predictive models of contaminant transport. However, these models of contaminant transport may not be representative of the reactions which control contaminant mobilities as most mineral surfaces are coated with organic acids, bacteria, and extracellular polymers. Numerous laboratory studies have demonstrated that bacterial cell walls have a high affinity for binding metal cations, and field studies indicate that a significant proportion of bacteria cells and associated extracellular matrices are coated with small scale hydrous metal oxides. The small size of bacteria, and in many cases the nanoscale of their associated mineral phases, suggests these bacteria-mineral composites may represent a large proportion of surface area exposed to fluid flow. Therefore, due to the affinity of bacterial cell walls for cations and biominerals, bacteria may also have a significant impact on anionic contaminant mobility in many natural systems. The extent of metal-bacteria adsorption reactions varies drastically as a function of pH and solution chemistry. Current adsorption models have focused on the interactions of positively charged metal cations with bacterial surfaces, however in many oxidizing environments metals such as Cr exist as anions or anionic complexes. We have studied the ability of non-metabolizing cells of the bacterial species Bacillus subtilis and Shewanella putrifaciens to adsorb aqueous Cr
Wind and diffusion modeling for complex terrain
Energy Technology Data Exchange (ETDEWEB)
Cox, R.M.; Sontowski, J.; Fry, R.N. Jr. [and others
1996-12-31
Atmospheric transport and dispersion over complex terrain were investigated. Meteorological and sulfur hexafluoride (SF{sub 6}) concentration data were collected and used to evaluate the performance of a transport and diffusion model coupled with a mass consistency wind field model. Meteorological data were collected throughout April 1995. Both meteorological and concentration data were measured in December 1995. The data included 11 to 15 surface stations, 1 to 3 upper air stations, and 1 mobile profiler. A range of conditions was encountered, including inversion and post-inversion breakup, light to strong winds, and a broad distribution of wind directions. The models used included the SCIPUFF (Second-order Closure Integrated Puff) transport and diffusion model and the MINERVE mass consistency wind model. Evaluation of the models was focused primarily on their effectiveness as a short term (one to four hours) predictive tool. These studies showed how they can be used to help direct emergency response following a hazardous material release. For purposes of the experiments, the models were used to direct the deployment of mobile sensors intended to intercept and measure tracer clouds.
Radiative transfer modeling of surface chemical deposits
Reichardt, Thomas A.; Kulp, Thomas J.
2016-05-01
Remote detection of a surface-bound chemical relies on the recognition of a pattern, or "signature," that is distinct from the background. Such signatures are a function of a chemical's fundamental optical properties, but also depend upon its specific morphology. Importantly, the same chemical can exhibit vastly different signatures depending on the size of particles composing the deposit. We present a parameterized model to account for such morphological effects on surface-deposited chemical signatures. This model leverages computational tools developed within the planetary and atmospheric science communities, beginning with T-matrix and ray-tracing approaches for evaluating the scattering and extinction properties of individual particles based on their size and shape, and the complex refractive index of the material itself. These individual-particle properties then serve as input to the Ambartsumian invariant imbedding solution for the reflectance of a particulate surface composed of these particles. The inputs to the model include parameters associated with a functionalized form of the particle size distribution (PSD) as well as parameters associated with the particle packing density and surface roughness. The model is numerically inverted via Sandia's Dakota package, optimizing agreement between modeled and measured reflectance spectra, which we demonstrate on data acquired on five size-selected silica powders over the 4-16 μm wavelength range. Agreements between modeled and measured reflectance spectra are assessed, while the optimized PSDs resulting from the spectral fitting are then compared to PSD data acquired from independent particle size measurements.
Teacher Modeling Using Complex Informational Texts
Fisher, Douglas; Frey, Nancy
2015-01-01
Modeling in complex texts requires that teachers analyze the text for factors of qualitative complexity and then design lessons that introduce students to that complexity. In addition, teachers can model the disciplinary nature of content area texts as well as word solving and comprehension strategies. Included is a planning guide for think aloud.
Geometric modeling of subcellular structures, organelles, and multiprotein complexes
Feng, Xin; Xia, Kelin; Tong, Yiying; Wei, Guo-Wei
2013-01-01
SUMMARY Recently, the structure, function, stability, and dynamics of subcellular structures, organelles, and multi-protein complexes have emerged as a leading interest in structural biology. Geometric modeling not only provides visualizations of shapes for large biomolecular complexes but also fills the gap between structural information and theoretical modeling, and enables the understanding of function, stability, and dynamics. This paper introduces a suite of computational tools for volumetric data processing, information extraction, surface mesh rendering, geometric measurement, and curvature estimation of biomolecular complexes. Particular emphasis is given to the modeling of cryo-electron microscopy data. Lagrangian-triangle meshes are employed for the surface presentation. On the basis of this representation, algorithms are developed for surface area and surface-enclosed volume calculation, and curvature estimation. Methods for volumetric meshing have also been presented. Because the technological development in computer science and mathematics has led to multiple choices at each stage of the geometric modeling, we discuss the rationales in the design and selection of various algorithms. Analytical models are designed to test the computational accuracy and convergence of proposed algorithms. Finally, we select a set of six cryo-electron microscopy data representing typical subcellular complexes to demonstrate the efficacy of the proposed algorithms in handling biomolecular surfaces and explore their capability of geometric characterization of binding targets. This paper offers a comprehensive protocol for the geometric modeling of subcellular structures, organelles, and multiprotein complexes. PMID:23212797
Surface complexation at calcium mineral-water interfaces
Wu, Liuming
1994-01-01
Surface reactions occurring at solid-water interfaces in calcium mineral-ligands systems have been studied. Both hydrous apatite and fluorite surfaces show clear amphoteric properties. An ion exchange process between lattice ions of F- on fluorite and OH- ions in bulk solution is discovered. The surface adsorption of Alizarin Red S and sodium oleate are determined. Surface chemical reaction models are established based on acidbase potentiometric titrations, solubility, adsorption and zeta-pot...
New polypyridine anchoring ligands for coordination complexes and surface functionalization
Müller, Steffen
2015-01-01
This PhD thesis focuses on the synthesis of new polypyridine anchoring ligands and several dfferent applications. The ligands consist of a coordinating part, a flexible linker and an anchoring group. Due to the fact that different anchoring groups were used, the ligands can be applied for several types of surface-materials. Using these anchoring ligands, several coordination complexes were synthesized. Ruthenium-based complexes, bearing an ion-sensitive ligand, were tested towards...
Alpha surfaces for complex space-times with torsion
Esposito, G
1993-01-01
This paper studies necessary conditions for the existence of alpha-surfaces in complex space-time manifolds with nonvanishing torsion. For these manifolds, Lie brackets of vector fields and spinor Ricci identities contain explicitly the effects of torsion. This leads to an integrability condition for alpha-surfaces which does not involve just the self-dual Weyl spinor, as in complex general relativity, but also the torsion spinor, in a nonlinear way, and its covariant derivative. Interestingly, a particular solution of the integrability condition is given by conformally right-flat and right-torsion-free space-times.
Surfaces with parallel mean curvature vector in complex space forms
Fetcu, Dorel
2010-01-01
We consider a quadratic form defined on the surfaces with parallel mean curvature vector of an any dimensional complex space form and prove that its $(2,0)$-part is holomorphic. When the complex dimension of the ambient space is equal to $2$ we define a second quadratic form with the same property and then determine those surfaces with parallel mean curvature vector on which the $(2,0)$-parts of both of them vanish. We also provide a reduction of codimension theorem and prove a non-existence result for $2$-spheres with parallel mean curvature vector.
Conformal nanopatterning of extracellular matrix proteins onto topographically complex surfaces.
Sun, Yan; Jallerat, Quentin; Szymanski, John M; Feinberg, Adam W
2015-02-01
Our Patterning on Topography (PoT) printing technique enables fibronectin, laminin and other proteins to be applied to biomaterial surfaces in complex geometries that are inaccessible using traditional soft lithography techniques. Engineering combinatorial surfaces that integrate topographical and biochemical micropatterns enhances control of the biotic-abiotic interface. Here, we used this method to understand cardiomyocyte response to competing physical and chemical cues in the microenvironment.
Classification of Flat Lagrangian Surfaces in Complex Lorentzian Plane
Institute of Scientific and Technical Information of China (English)
Bang-Yen CHEN; Johan FASTENAKELS
2007-01-01
One of the most fundamental problems in the study of Lagrangian submanifolds fromRiemannian geometric point of view is to classify Lagrangian immersions of real space forms intocomplex space forms. The main purpose of this paper is thus to classify flat Lagrangian surfaces inthe Lorentzian complex plane C12. Our main result states that there are thirty-eight families of flatLagrangian surfaces in C12. Conversely, every flat Lagrangian surface in C12 is locally congruent to oneof the thirty-eight families.
Institute of Scientific and Technical Information of China (English)
付中涛; 杨文玉; 张彦辉; 蔡潘
2016-01-01
针对复杂曲面恒定进给速度带来加工效率低下及表面质量差的情况,提出了基于切削力预测模型的铣削进给速度优化方法.首先,通过对刀位轨迹、曲面与刀具几何、刀/工切削接触区及动态切削厚度的分析计算,建立了多轴加工复杂曲面的切削力预测模型,从而得到了进给速度与切削力之间的映射关系.然后将给定的参考切削力与每个刀位点处的最大切削力之差的绝对值作为优化目标函数,通过Newton-Raphson迭代算法来调整原刀位点文件中的进给速度,以确保切削力的恒定以及机床系统的运行平稳.最后,以模型桨桨叶为对象,开展了相应的加工实验.实验结果表明:提出的优化方法使桨叶精加工的时间缩短了25％以上,表面残余应力和显微硬度得到增加,这对提高桨叶曲面的加工效率与改善加工表面质量具有明显的效果,从而验证了所提出的进给速度优化方法的有效性.%In terms of the low machining efficiency and bad surface quality using constant feedrate in complex surface milling,a feedrate optimization method is proposed based on cutting force model.Firstly,by the analysis and calculation of the tool path,the geometry of complex surface and tool,tool-workpiece engagement zone and uncut chip thickness,a cutting force model is derived in multi-axis maching of complex surface and the mapping relation is obtained between feedrate and cutting force.Then the objective function about the absolute value of difference between the reference cutting force and the maximum one calculated in each tool position is put forward.Then the method adopts Newton-Raphson iteration algorithm to alter the feedrate in the original tool path file,thus ensures the constant cutting forces and enhance steadiness of machining process.The experiment is carried out about model propeller,the results show that the proposed optimization method ensures the machining time of the blade
Capturing Complexity through Maturity Modelling
Underwood, Jean; Dillon, Gayle
2004-01-01
The impact of information and communication technologies (ICT) on the process and products of education is difficult to assess for a number of reasons. In brief, education is a complex system of interrelationships, of checks and balances. This context is not a neutral backdrop on which teaching and learning are played out. Rather, it may help, or…
Tailoring optical complex fields with nano-metallic surfaces
Directory of Open Access Journals (Sweden)
Rui Guanghao
2015-04-01
Full Text Available Recently there is an increasing interest in complex optical fields with spatially inhomogeneous state of polarizations and optical singularities. Novel effects and phenomena have been predicted and observed for light beams with these unconventional states. Nanostructured metallic thin film offers unique opportunities to generate, manipulate and detect these novel fields. Strong interactions between nano-metallic surfaces and complex optical fields enable the development of highly compact and versatile functional devices and systems. In this review, we first briefly summarize the recent developments in complex optical fields. Various nano-metallic surface designs that can produce and manipulate complex optical fields with tailored characteristics in the optical far field will be presented. Nano-metallic surfaces are also proven to be very effective for receiving and detection of complex optical fields in the near field. Advances made in this nascent field may enable the design of novel photonic devices and systems for a variety of applications such as quantum optical information processing and integrated photonic circuits.
Jancewicz, Kacper; Szymanowski, Mariusz
2017-02-01
Numerical modeling of wind velocity above complex terrain has become a subject of numerous contemporary studies. Regardless of the methodical approach (dynamic or diagnostic), it can be observed that information about surface roughness is indispensable to achieve realistic results. In this context, the current state of GIS and remote sensing development allows access to a number of datasets providing information about various properties of land coverage in a broad spectrum of spatial resolution. Hence, the quality of roughness information may vary depending on the properties of primary land coverage data. As a consequence, the results of the wind velocity modeling are affected by the accuracy and spatial resolution of roughness data. This paper describes further attempts to model wind velocity using the following sources of roughness information: LiDAR data (Digital Surface Model and Digital Terrain Model), database of topographical objects (BDOT10k) and both raster and vector versions of Corine Land Cover 2006 (CLC). The modeling was conducted in WindStation 4.0.2 software which is based on the computational fluid dynamics (CFD) diagnostic solver Canyon. Presented experiment concerns three episodes of relatively strong and constant synoptic forcing: 26 November 2011, 25 May 2012 and 26 May 2012. The modeling was performed in the spatial resolution of 50 and 100 m. Input anemological data were collected during field measurements while the atmosphere boundary layer parameters were derived from the meteorological stations closest to the study area. The model's performance was verified using leave-one-out cross-validation and calculation of error indices such as bias error, root mean square error and index of wind speed. Thus, it was possible to compare results of using roughness datasets of different type and resolution. The study demonstrates that the use of LiDAR-based roughness data may result in an improvement of the model's performance in 100 and 50 m resolution
Wind and Diffusion Modeling for Complex Terrain.
Cox, Robert M.; Sontowski, John; Fry, Richard N., Jr.; Dougherty, Catherine M.; Smith, Thomas J.
1998-10-01
Atmospheric transport and dispersion over complex terrain were investigated. Meteorological and sulfur hexafluoride (SF6) concentration data were collected and used to evaluate the performance of a transport and diffusion model coupled with a mass consistency wind field model. Meteorological data were collected throughout April 1995. Both meteorological and plume location and concentration data were measured in December 1995. The meteorological data included measurements taken at 11-15 surface stations, one to three upper-air stations, and one mobile profiler. A range of conditions was encountered, including inversion and postinversion breakup, light to strong winds, and a broad distribution of wind directions.The models used were the MINERVE mass consistency wind model and the SCIPUFF (Second-Order Closure Integrated Puff) transport and diffusion model. These models were expected to provide and use high-resolution three-dimensional wind fields. An objective of the experiment was to determine if these models could provide emergency personnel with high-resolution hazardous plume information for quick response operations.Evaluation of the models focused primarily on their effectiveness as a short-term (1-4 h) predictive tool. These studies showed how they could be used to help direct emergency response following a hazardous material release. For purposes of the experiments, the models were used to direct the deployment of mobile sensors intended to intercept and measure tracer clouds.The April test was conducted to evaluate the performance of the MINERVE wind field generation model. It was evaluated during the early morning radiation inversion, inversion dissipation, and afternoon mixed atmosphere. The average deviations in wind speed and wind direction as compared to observations were within 0.4 m s1 and less than 10° for up to 2 h after data time. These deviations increased as time from data time increased. It was also found that deviations were greatest during
Surface active complexes formed between keratin polypeptides and ionic surfactants.
Pan, Fang; Lu, Zhiming; Tucker, Ian; Hosking, Sarah; Petkov, Jordan; Lu, Jian R
2016-12-15
Keratins are a group of important proteins in skin and hair and as biomaterials they can provide desirable properties such as strength, biocompatibility, and moisture regaining and retaining. The aim of this work is to develop water-soluble keratin polypeptides from sheep wool and then explore how their surface adsorption behaves with and without surfactants. Successful preparation of keratin samples was demonstrated by identification of the key components from gel electrophoresis and the reproducible production of gram scale samples with and without SDS (sodium dodecylsulphate) during wool fibre dissolution. SDS micelles could reduce the formation of disulphide bonds between keratins during extraction, reducing inter-molecular crosslinking and improving keratin polypeptide solubility. However, Zeta potential measurements of the two polypeptide batches demonstrated almost identical pH dependent surface charge distributions with isoelectric points around pH 3.5, showing complete removal of SDS during purification by dialysis. In spite of different solubility from the two batches of keratin samples prepared, very similar adsorption and aggregation behavior was revealed from surface tension measurements and dynamic light scattering. Mixing of keratin polypeptides with SDS and C12TAB (dodecyltrimethylammonium bromide) led to the formation of keratin-surfactant complexes that were substantially more effective at reducing surface tension than the polypeptides alone, showing great promise in the delivery of keratin polypeptides via the surface active complexes. Neutron reflection measurements revealed the coexistence of surfactant and keratin polypeptides at the interface, thus providing the structural support to the observed surface tension changes associated with the formation of the surface active complexes.
Osteosarcoma models : understanding complex disease
Mohseny, Alexander Behzad
2012-01-01
A mesenchymal stem cell (MSC) based osteosarcoma model was established. The model provided evidence for a MSC origin of osteosarcoma. Normal MSCs transformed spontaneously to osteosarcoma-like cells which was always accompanied by genomic instability and loss of the Cdkn2a locus. Accordingly loss of
Osteosarcoma models : understanding complex disease
Mohseny, Alexander Behzad
2012-01-01
A mesenchymal stem cell (MSC) based osteosarcoma model was established. The model provided evidence for a MSC origin of osteosarcoma. Normal MSCs transformed spontaneously to osteosarcoma-like cells which was always accompanied by genomic instability and loss of the Cdkn2a locus. Accordingly loss of
Axelrod's Model with Surface Tension
Pace, Bruno
2012-01-01
In this work we propose a subtle change in Axelrod's model for the dissemination of culture. The mechanism consists of excluding non-interacting neighbours from the set of neighbours out of which an agent is drawn for potential cultural interactions. Although the alteration proposed does not alter topologically the configuration space, it yields significant qualitative changes, specifically the emergence of surface tension, driving the system in some cases to metastable states. The transient behaviour is considerably richer, and cultural regions have become stable leading to the formation of different spatio-temporal structures. A new metastable "glassy" phase emerges between the globalised phase and the polarised, multicultural phase.
Molecular simulation and modeling of complex I.
Hummer, Gerhard; Wikström, Mårten
2016-07-01
Molecular modeling and molecular dynamics simulations play an important role in the functional characterization of complex I. With its large size and complicated function, linking quinone reduction to proton pumping across a membrane, complex I poses unique modeling challenges. Nonetheless, simulations have already helped in the identification of possible proton transfer pathways. Simulations have also shed light on the coupling between electron and proton transfer, thus pointing the way in the search for the mechanistic principles underlying the proton pump. In addition to reviewing what has already been achieved in complex I modeling, we aim here to identify pressing issues and to provide guidance for future research to harness the power of modeling in the functional characterization of complex I. This article is part of a Special Issue entitled Respiratory complex I, edited by Volker Zickermann and Ulrich Brandt. Copyright © 2016 Elsevier B.V. All rights reserved.
Complex networks analysis in socioeconomic models
Varela, Luis M; Ausloos, Marcel; Carrete, Jesus
2014-01-01
This chapter aims at reviewing complex networks models and methods that were either developed for or applied to socioeconomic issues, and pertinent to the theme of New Economic Geography. After an introduction to the foundations of the field of complex networks, the present summary adds insights on the statistical mechanical approach, and on the most relevant computational aspects for the treatment of these systems. As the most frequently used model for interacting agent-based systems, a brief description of the statistical mechanics of the classical Ising model on regular lattices, together with recent extensions of the same model on small-world Watts-Strogatz and scale-free Albert-Barabasi complex networks is included. Other sections of the chapter are devoted to applications of complex networks to economics, finance, spreading of innovations, and regional trade and developments. The chapter also reviews results involving applications of complex networks to other relevant socioeconomic issues, including res...
Models of organometallic complexes for optoelectronic applications
Jacko, A C; Powell, B J
2010-01-01
Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their excited state properties. Here we discuss two key theoretical approaches to investigate these complexes: first principles atomistic models and effective Hamiltonian models. We review applications of these methods, such as, determining the nature of the emitting state, predicting the fraction of injected charges that form triplet excitations, and explaining the sensitivity of device performance to small changes in the molecular structure of the organometallic complexes.
Mars - A planet with a complex surface evolution
Arvidson, R. E.; Coradini, M.
1975-01-01
The surface of Mars has evolved to its present form through a complex sequence of tectonism and associated volcanism, impact processes, water erosion, mass movements, and wind action. The diversity of geological processes active in past Martian history far exceeded most predictions. By the same token, predictions of processes modifying the satellites of the outer planets may fall far short of the true range of phenomena. A summary of present though with regard to Martian surface evolution is presented to serve as a case in point of the value of imagery and topography data in making interpretations of geological histories.
Analytical models for complex swirling flows
Borissov, A.; Hussain, V.
1996-11-01
We develops a new class of analytical solutions of the Navier-Stokes equations for swirling flows, and suggests ways to predict and control such flows occurring in various technological applications. We view momentum accumulation on the axis as a key feature of swirling flows and consider vortex-sink flows on curved axisymmetric surfaces with an axial flow. We show that these solutions model swirling flows in a cylindrical can, whirlpools, tornadoes, and cosmic swirling jets. The singularity of these solutions on the flow axis is removed by matching them with near-axis Schlichting and Long's swirling jets. The matched solutions model flows with very complex patterns, consisting of up to seven separation regions with recirculatory 'bubbles' and vortex rings. We apply the matched solutions for computing flows in the Ranque-Hilsch tube, in the meniscus of electrosprays, in vortex breakdown, and in an industrial vortex burner. The simple analytical solutions allow a clear understanding of how different control parameters affect the flow and guide selection of optimal parameter values for desired flow features. These solutions permit extension to other problems (such as heat transfer and chemical reaction) and have the potential of being significantly useful for further detailed investigation by direct or large-eddy numerical simulations as well as laboratory experimentation.
Modelling the structure of complex networks
DEFF Research Database (Denmark)
Herlau, Tue
networks has been independently studied as mathematical objects in their own right. As such, there has been both an increased demand for statistical methods for complex networks as well as a quickly growing mathematical literature on the subject. In this dissertation we explore aspects of modelling complex....... The next chapters will treat some of the various symmetries, representer theorems and probabilistic structures often deployed in the modelling complex networks, the construction of sampling methods and various network models. The introductory chapters will serve to provide context for the included written...
Scaffolding in Complex Modelling Situations
Stender, Peter; Kaiser, Gabriele
2015-01-01
The implementation of teacher-independent realistic modelling processes is an ambitious educational activity with many unsolved problems so far. Amongst others, there hardly exists any empirical knowledge about efficient ways of possible teacher support with students' activities, which should be mainly independent from the teacher. The research…
Mixture model analysis of complex samples
Wedel, M; ter Hofstede, F; Steenkamp, JBEM
1998-01-01
We investigate the effects of a complex sampling design on the estimation of mixture models. An approximate or pseudo likelihood approach is proposed to obtain consistent estimates of class-specific parameters when the sample arises from such a complex design. The effects of ignoring the sample desi
Atlases: Complex models of geospace
Directory of Open Access Journals (Sweden)
Ikonović Vesna
2005-01-01
Full Text Available Atlas is modeled contexture contents of treated thematic of space on optimal map union. Atlases are higher form of cartography. Atlases content composition of maps which are different by projection, scale, format methods, contents, usage and so. Atlases can be classified by multi criteria. Modern classification of atlases by technology of making would be on: 1. classical or traditional (printed on paper and 2. electronic (made on electronic media - computer or computer station. Electronic atlases divided in three large groups: view-only electronic atlases, 2. interactive electronic atlases and 3. analytical electronic atlases.
Thermodynamic modeling of complex systems
DEFF Research Database (Denmark)
Liang, Xiaodong
Offshore reservoirs represent one of the major growth areas of the oil and gas industry, and environmental safety is one of the biggest challenges for the offshore exploration and production. The oil accidents in the Gulf of Mexico in 1979 and 2010 were two of the biggest disasters in history...... after an oil spill. Engineering thermodynamics could be applied in the state-of-the-art sonar products through advanced artificial technology, if the speed of sound, solubility and density of oil-seawater systems could be satisfactorily modelled. The addition of methanol or glycols into unprocessed well...
Exploring complex networks via topological embedding on surfaces.
Aste, Tomaso; Gramatica, Ruggero; Di Matteo, T
2012-09-01
We demonstrate that graphs embedded on surfaces are a powerful and practical tool to generate, to characterize, and to simulate networks with a broad range of properties. Any network can be embedded on a surface with sufficiently high genus and therefore the study of topologically embedded graphs is non-restrictive. We show that the local properties of the network are affected by the surface genus which determines the average degree, which influences the degree distribution, and which controls the clustering coefficient. The global properties of the graph are also strongly affected by the surface genus which is constraining the degree of interwovenness, changing the scaling properties of the network from large-world kind (small genus) to small- and ultrasmall-world kind (large genus). Two elementary moves allow the exploration of all networks embeddable on a given surface and naturally introduce a tool to develop a statistical mechanics description for these networks. Within such a framework, we study the properties of topologically embedded graphs which dynamically tend to lower their energy towards a ground state with a given reference degree distribution. We show that the cooling dynamics between high and low "temperatures" is strongly affected by the surface genus with the manifestation of a glass-like transition occurring when the distance from the reference distribution is low. We prove, with examples, that topologically embedded graphs can be built in a way to contain arbitrary complex networks as subgraphs. This method opens a new avenue to build geometrically embedded networks on hyperbolic manifolds.
Modeling of Carbohydrate Binding Modules Complexed to Cellulose
Energy Technology Data Exchange (ETDEWEB)
Nimlos, M. R.; Beckham, G. T.; Bu, L.; Himmel, M. E.; Crowley, M. F.; Bomble, Y. J.
2012-01-01
Modeling results are presented for the interaction of two carbohydrate binding modules (CBMs) with cellulose. The family 1 CBM from Trichoderma reesei's Cel7A cellulase was modeled using molecular dynamics to confirm that this protein selectively binds to the hydrophobic (100) surface of cellulose fibrils and to determine the energetics and mechanisms for locating this surface. Modeling was also conducted of binding of the family 4 CBM from the CbhA complex from Clostridium thermocellum. There is a cleft in this protein, which may accommodate a cellulose chain that is detached from crystalline cellulose. This possibility is explored using molecular dynamics.
Solvation of complex surfaces via molecular density functional theory
Levesque, Maximilien; Rotenberg, Benjamin; Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel
2012-01-01
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational and energetic solvation properties that are on a par with all-atom molecular simulations performed for the same system, while reducing the computer time by two orders of magnitude. This is illustrated by the study of an atomistically-resolved clay surface composed of over a thousand atoms wetted by a molecular dipolar solvent. The high numerical efficiency of the method is exploited to carry a systematic analysis of the electrostatic and non-electrostatic components of the surface-solvent interaction within the popular CLAYFF force field. Solvent energetics and structure are found to depend weakly upon ...
Modeling complex work systems - method meets reality
Veer, van der, C.G.; Hoeve, Machteld; Lenting, Bert F.
1996-01-01
Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the design of complex systems, has been applied in a situation of redesign of a Dutch public administration system. The most feasible method to collect information in this case was ethnography, the resulti...
Phobos surface spectra mineralogical modeling
Pajola, M.; Lazzarin, M.; Dalle Ore, C. M.; Cruikshank, D. P.; Roush, T. L.; Pendleton, Y.; Bertini, I.; Magrin, S.; Carli, C.; La Forgia, F.; Barbieri, C.
2014-04-01
A mineralogical model composed of a mixture of Tagish Lake meteorite (TL) and Pyroxene Glass (PM80) was presented in [1] to explain the surface reflectance of Phobos from 0.25 to 4.0 μm. The positive results we obtained, when comparing the OSIRIS data [2] extended in wavelength to include the [3,4] spectra, forced us to perform a wider comparison between our TL-PM80 model and the CRISM and OMEGA Phobos spectra presented in [5]. Such spectra cover three different regions of interest (ROIs) situated in the Phobos sub-Mars hemisphere: the interior of the Stickney crater, its eastern rim, and its proximity terrain southeast of the Reldresal crater. We decided to vary the percentage mixture of the components of our model (80% TL, 20% PM80), between pure TL and pure PM80, by means of the radiative transfer code based on the [6] formulation of the slab approximation. Once this spectral range was derived, see Fig. 1, we attempted to compare it with the [5] spectra between 0.4 and 2.6 μm, i.e. below the thermal emitted radiation, to see if any spectral match was possible. We observed that CRISM scaled spectra above 1.10 μm fall within pure Tagish Lake composition and the [1] model. The CRISM data below 1.10 μm present more discrepancies with our models, in particular for the Stickney's rim spectrum. Nevertheless the TL and PM80 components seem to be good mineralogical candidates on Phobos. We performed the same analysis with the OMEGA data and, again, we found out that the Stickney's rim spectrum lies out of our model range, while the two remaining spectra still lie between pure TL and 80% TL - 20% PM80, but indicating that a different, more complicated mixture is expected in order to explain properly both the spectral trend and the possible absorption bands located above 2.0 μm. Within this analysis, we point out that a big fraction of TL material (modeled pure or present with a minimum percentage of 80% mixed together with 20% PM80) seems to explain Phobos spectral
Fatigue modeling of materials with complex microstructures
DEFF Research Database (Denmark)
Qing, Hai; Mishnaevsky, Leon
2011-01-01
A new approach and method of the analysis of microstructure-lifetime relationships of materials with complex structures is presented. The micromechanical multiscale computational analysis of damage evolution in materials with complex hierarchical microstructures is combined with the phenomenologi......A new approach and method of the analysis of microstructure-lifetime relationships of materials with complex structures is presented. The micromechanical multiscale computational analysis of damage evolution in materials with complex hierarchical microstructures is combined...... with the phenomenological model of fatigue damage growth. As a result, the fatigue lifetime of materials with complex structures can be determined as a function of the parameters of their structures. As an example, the fatigue lifetimes of wood modeled as a cellular material with multilayered, fiber reinforced walls were...
Energy Technology Data Exchange (ETDEWEB)
Dharmawardana, U.R.; Christian, S.D.; Tucker, E.E.; Taylor, R.W.; Scamehorn, J.F. (Univ. of Oklahoma, Norman, OK (United States))
1993-09-01
A new method has been developed for determining binding constants of complexes of cyclodextrins with surface-active compounds, including water-soluble ionic surfactants. The technique requires measuring the change in surface tension caused by addition of a cyclodextrin (CD) to aqueous solutions of the surfactant; the experimental results lead directly to inferred values of the thermodynamic activity of the surfactant. Surface tension results are reported for three different surfactants sodium dodecyl sulfate (SDS), cetylpyridinium chloride (CPC), and cetyltrimethylammonium bromide (CTAB) in the presence and in the absence of added [beta]-CD. Data for CPC have been obtained at surfactant concentrations below and above the critical micelle concentration. Correlations between surface tension and surfactant activity are expressed by the Szyszkowski equation, which subsumes the Langmuir adsorption model and the Gibbs equation. It is observed that the surface tension increases monotonically as [beta]-cyclodextrin is added to ionic surfactant solutions. At concentrations of CD well in excess of the surfactant concentration, the surface tension approaches that of pure water, indicating that neither the surfactant-CD complexes nor CD itself are surface active. Binding constants are inferred from a model that incorporates the parameters of the Szyszkowski equation and mass action constants relating to the formation of micelles from monomers of the surfactant and the counterion. Evidence is given that two molecules of CD can complex the C-16 hydrocarbon chain of the cetyl surfactants. 30 refs., 5 figs., 1 tab.
Preferential urn model and nongrowing complex networks.
Ohkubo, Jun; Yasuda, Muneki; Tanaka, Kazuyuki
2005-12-01
A preferential urn model, which is based on the concept "the rich get richer," is proposed. From a relationship between a nongrowing model for complex networks and the preferential urn model in regard to degree distributions, it is revealed that a fitness parameter in the nongrowing model is interpreted as an inverse local temperature in the preferential urn model. Furthermore, it is clarified that the preferential urn model with randomness generates a fat-tailed occupation distribution; the concept of the local temperature enables us to understand the fat-tailed occupation distribution intuitively. Since the preferential urn model is a simple stochastic model, it can be applied to research on not only the nongrowing complex networks, but also many other fields such as econophysics and social sciences.
Uncertainty in surface water flood risk modelling
Butler, J. B.; Martin, D. N.; Roberts, E.; Domuah, R.
2009-04-01
Two thirds of the flooding that occurred in the UK during summer 2007 was as a result of surface water (otherwise known as ‘pluvial') rather than river or coastal flooding. In response, the Environment Agency and Interim Pitt Reviews have highlighted the need for surface water risk mapping and warning tools to identify, and prepare for, flooding induced by heavy rainfall events. This need is compounded by the likely increase in rainfall intensities due to climate change. The Association of British Insurers has called for the Environment Agency to commission nationwide flood risk maps showing the relative risk of flooding from all sources. At the wider European scale, the recently-published EC Directive on the assessment and management of flood risks will require Member States to evaluate, map and model flood risk from a variety of sources. As such, there is now a clear and immediate requirement for the development of techniques for assessing and managing surface water flood risk across large areas. This paper describes an approach for integrating rainfall, drainage network and high-resolution topographic data using Flowroute™, a high-resolution flood mapping and modelling platform, to produce deterministic surface water flood risk maps. Information is provided from UK case studies to enable assessment and validation of modelled results using historical flood information and insurance claims data. Flowroute was co-developed with flood scientists at Cambridge University specifically to simulate river dynamics and floodplain inundation in complex, congested urban areas in a highly computationally efficient manner. It utilises high-resolution topographic information to route flows around individual buildings so as to enable the prediction of flood depths, extents, durations and velocities. As such, the model forms an ideal platform for the development of surface water flood risk modelling and mapping capabilities. The 2-dimensional component of Flowroute employs
Discrete Element Modeling of Complex Granular Flows
Movshovitz, N.; Asphaug, E. I.
2010-12-01
Granular materials occur almost everywhere in nature, and are actively studied in many fields of research, from food industry to planetary science. One approach to the study of granular media, the continuum approach, attempts to find a constitutive law that determines the material's flow, or strain, under applied stress. The main difficulty with this approach is that granular systems exhibit different behavior under different conditions, behaving at times as an elastic solid (e.g. pile of sand), at times as a viscous fluid (e.g. when poured), or even as a gas (e.g. when shaken). Even if all these physics are accounted for, numerical implementation is made difficult by the wide and often discontinuous ranges in continuum density and sound speed. A different approach is Discrete Element Modeling (DEM). Here the goal is to directly model every grain in the system as a rigid body subject to various body and surface forces. The advantage of this method is that it treats all of the above regimes in the same way, and can easily deal with a system moving back and forth between regimes. But as a granular system typically contains a multitude of individual grains, the direct integration of the system can be very computationally expensive. For this reason most DEM codes are limited to spherical grains of uniform size. However, spherical grains often cannot replicate the behavior of real world granular systems. A simple pile of spherical grains, for example, relies on static friction alone to keep its shape, while in reality a pile of irregular grains can maintain a much steeper angle by interlocking force chains. In the present study we employ a commercial DEM, nVidia's PhysX Engine, originally designed for the game and animation industry, to simulate complex granular flows with irregular, non-spherical grains. This engine runs as a multi threaded process and can be GPU accelerated. We demonstrate the code's ability to physically model granular materials in the three regimes
The Kuramoto model in complex networks
Rodrigues, Francisco A; Ji, Peng; Kurths, Jürgen
2016-01-01
Synchronization of an ensemble of oscillators is an emergent phenomenon present in several complex systems, ranging from social and physical to biological and technological systems. The most successful approach to describe how coherent behavior emerges in these complex systems is given by the paradigmatic Kuramoto model. This model has been traditionally studied in complete graphs. However, besides being intrinsically dynamical, complex systems present very heterogeneous structure, which can be represented as complex networks. This report is dedicated to review main contributions in the field of synchronization in networks of Kuramoto oscillators. In particular, we provide an overview of the impact of network patterns on the local and global dynamics of coupled phase oscillators. We cover many relevant topics, which encompass a description of the most used analytical approaches and the analysis of several numerical results. Furthermore, we discuss recent developments on variations of the Kuramoto model in net...
Complex system modelling for veterinary epidemiology.
Lanzas, Cristina; Chen, Shi
2015-02-01
The use of mathematical models has a long tradition in infectious disease epidemiology. The nonlinear dynamics and complexity of pathogen transmission pose challenges in understanding its key determinants, in identifying critical points, and designing effective mitigation strategies. Mathematical modelling provides tools to explicitly represent the variability, interconnectedness, and complexity of systems, and has contributed to numerous insights and theoretical advances in disease transmission, as well as to changes in public policy, health practice, and management. In recent years, our modelling toolbox has considerably expanded due to the advancements in computing power and the need to model novel data generated by technologies such as proximity loggers and global positioning systems. In this review, we discuss the principles, advantages, and challenges associated with the most recent modelling approaches used in systems science, the interdisciplinary study of complex systems, including agent-based, network and compartmental modelling. Agent-based modelling is a powerful simulation technique that considers the individual behaviours of system components by defining a set of rules that govern how individuals ("agents") within given populations interact with one another and the environment. Agent-based models have become a recent popular choice in epidemiology to model hierarchical systems and address complex spatio-temporal dynamics because of their ability to integrate multiple scales and datasets.
A physically-based hybrid framework to estimate daily-mean surface fluxes over complex terrain
Huang, Hsin-Yuan; Hall, Alex
2016-06-01
In this study we developed and examined a hybrid modeling approach integrating physically-based equations and statistical downscaling to estimate fine-scale daily-mean surface turbulent fluxes (i.e., sensible and latent heat fluxes) for a region of southern California that is extensively covered by varied vegetation types over a complex terrain. The selection of model predictors is guided by physical parameterizations of surface flux used in land surface models and analysis showing net shortwave radiation that is a major source of variability in the surface energy budget. Through a structure of multivariable regression processes with an application of near-surface wind estimates from a previous study, we successfully reproduce dynamically-downscaled 3 km resolution surface flux data. The overall error in our estimates is less than 20 % for both sensible and latent heat fluxes, while slightly larger errors are seen in high-altitude regions. The major sources of error in estimates include the limited information provided in coarse reanalysis data, the accuracy of near-surface wind estimates, and an ignorance of the nonlinear diurnal cycle of surface fluxes when using daily-mean data. However, with reasonable and acceptable errors, this hybrid modeling approach provides promising, fine-scale products of surface fluxes that are much more accurate than reanalysis data, without performing intensive dynamical simulations.
Uniform surface polished method of complex holes in abrasive flow machining
Institute of Scientific and Technical Information of China (English)
A-Cheng WANG; Lung TSAI; Kuo-Zoo LIANG; Chun-Ho LIU; Shi-Hong WENG
2009-01-01
Abrasive flow machining(AFM) is an effective method that can remove the recasting layer produced by wire electrical discharge machining(WEDM). However, the surface roughness will not be easily uniform when a complex hole is polished by this method. CFD numerical method is aided to design good passageways to find the smooth roughness on the complex hole in AFM. Through the present method, it reveals that the shear forces in the polishing process and the flow properties of the medium in AFM play the roles in controlling the roughness on the entire surface. A power law model was firstly set up by utilizing the effect of shear rates on the medium viscosities, and the coefficients of the power law would be found by solving the algebraic equation from the relations between the shear rates and viscosities. Then the velocities, strain rates and shear forces of the medium acting on the surface would be obtained in the constant pressure by CFD software. Finally, the optimal mold core put into the complex hole could be designed after these simulations. The results show that the shear forces and strain rates change sharply on the entire surface if no mold core is inserted into the complex hole, whereas they hardly make any difference when the core shape is similar to the complex hole. Three experimental types of mold core were used. The results demonstrate that the similar shape of the mold core inserted into the hole could find the uniform roughness on the surface.
From Complex to Simple: Interdisciplinary Stochastic Models
Mazilu, D. A.; Zamora, G.; Mazilu, I.
2012-01-01
We present two simple, one-dimensional, stochastic models that lead to a qualitative understanding of very complex systems from biology, nanoscience and social sciences. The first model explains the complicated dynamics of microtubules, stochastic cellular highways. Using the theory of random walks in one dimension, we find analytical expressions…
Modeling complex work systems - method meets reality
van der Veer, Gerrit C.; Hoeve, Machteld; Lenting, Bert
1996-01-01
Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the
Modeling complex work systems - method meets reality
Veer, van der Gerrit C.; Hoeve, Machteld; Lenting, Bert F.
1996-01-01
Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the desi
A differential model of the complex cell.
Hansard, Miles; Horaud, Radu
2011-09-01
The receptive fields of simple cells in the visual cortex can be understood as linear filters. These filters can be modeled by Gabor functions or gaussian derivatives. Gabor functions can also be combined in an energy model of the complex cell response. This letter proposes an alternative model of the complex cell, based on gaussian derivatives. It is most important to account for the insensitivity of the complex response to small shifts of the image. The new model uses a linear combination of the first few derivative filters, at a single position, to approximate the first derivative filter, at a series of adjacent positions. The maximum response, over all positions, gives a signal that is insensitive to small shifts of the image. This model, unlike previous approaches, is based on the scale space theory of visual processing. In particular, the complex cell is built from filters that respond to the 2D differential structure of the image. The computational aspects of the new model are studied in one and two dimensions, using the steerability of the gaussian derivatives. The response of the model to basic images, such as edges and gratings, is derived formally. The response to natural images is also evaluated, using statistical measures of shift insensitivity. The neural implementation and predictions of the model are discussed.
Complex-temperature singularities of Ising models
Shrock, R E
1995-01-01
We report new results on complex-temperature properties of Ising models. These include studies of the s=1/2 model on triangular, honeycomb, kagom\\'e, 3 \\cdot 12^2, and 4 \\cdot 8^2 lattices. We elucidate the complex--T phase diagrams of the higher-spin 2D Ising models, using calculations of partition function zeros. Finally, we investigate the 2D Ising model in an external magnetic field, mapping the complex--T phase diagram and exploring various singularities therein. For the case \\beta H=i\\pi/2, we give exact results on the phase diagram and obtain susceptibility exponents \\gamma' at various singularities from low-temperature series analyses.
Updating the debate on model complexity
Simmons, Craig T.; Hunt, Randall J.
2012-01-01
As scientists who are trying to understand a complex natural world that cannot be fully characterized in the field, how can we best inform the society in which we live? This founding context was addressed in a special session, “Complexity in Modeling: How Much is Too Much?” convened at the 2011 Geological Society of America Annual Meeting. The session had a variety of thought-provoking presentations—ranging from philosophy to cost-benefit analyses—and provided some areas of broad agreement that were not evident in discussions of the topic in 1998 (Hunt and Zheng, 1999). The session began with a short introduction during which model complexity was framed borrowing from an economic concept, the Law of Diminishing Returns, and an example of enjoyment derived by eating ice cream. Initially, there is increasing satisfaction gained from eating more ice cream, to a point where the gain in satisfaction starts to decrease, ending at a point when the eater sees no value in eating more ice cream. A traditional view of model complexity is similar—understanding gained from modeling can actually decrease if models become unnecessarily complex. However, oversimplified models—those that omit important aspects of the problem needed to make a good prediction—can also limit and confound our understanding. Thus, the goal of all modeling is to find the “sweet spot” of model sophistication—regardless of whether complexity was added sequentially to an overly simple model or collapsed from an initial highly parameterized framework that uses mathematics and statistics to attain an optimum (e.g., Hunt et al., 2007). Thus, holistic parsimony is attained, incorporating “as simple as possible,” as well as the equally important corollary “but no simpler.”
Complex inductance, excess noise, and surface magnetism in dc SQUIDs.
Sendelbach, S; Hover, D; Mück, M; McDermott, R
2009-09-11
We have characterized the complex inductance of dc SQUIDs cooled to millikelvin temperatures. The SQUID inductance displays a rich, history-dependent structure as a function of temperature, with fluctuations of order 1 fH. At a fixed temperature, the SQUID inductance fluctuates with a 1/f power spectrum; the inductance noise is highly correlated with the conventional 1/f flux noise. The data are interpreted in terms of the reconfiguration of clusters of surface spins, with correlated fluctuations of effective magnetic moments and relaxation times.
A closer look at the complex hydrophilic/hydrophobic interactions forces at the human hair surface
Baghdadli, N.; Luengo, G. S.; Recherche, L.
2008-03-01
The complex chemical structure of the hair surface is far from being completely understood. Current understanding is based on Rivett's model1 that was proposed to explain the macroscopic hydrophobic nature of the surface of natural hair. In this model covalently-linked fatty acids are chemically grafted to the amorphous protein (keratin) through a thio-ester linkage2,3. Nevertheless, experience like wetting and electrical properties of human hair surface4 shows that the complexity of the hair surface is not fully understand based on this model in literature. Recent studies in our laboratory show for the first time microscopic evidence of the heterogeneous physico-chemical character of the hair surface. By using Chemical Force Microscopy, the presence of hydrophobic and ionic species are detected and localized, before and after a cosmetic treatment (bleaching). Based on force curve analysis the mapping of the local distribution of hydrophilic and hydrophobic groups of hair surface is obtained. A discussion on a more plausible hair model and its implications will be presented based on these new results.
A closer look at the complex hydrophilic/hydrophobic interactions forces at the human hair surface
Energy Technology Data Exchange (ETDEWEB)
Baghdadli, N; Luengo, G S; Recherche, L [Avenue Eugene Schueller, Aulnay-Sous Bois, 93100 (France)], E-mail: nbaghdadli@rd.loreal.com, E-mail: gluengo@rd.loreal.com
2008-03-15
The complex chemical structure of the hair surface is far from being completely understood. Current understanding is based on Rivett's model{sup 1} that was proposed to explain the macroscopic hydrophobic nature of the surface of natural hair. In this model covalently-linked fatty acids are chemically grafted to the amorphous protein (keratin) through a thio-ester linkage{sup 2,3}. Nevertheless, experience like wetting and electrical properties of human hair surface{sup 4} shows that the complexity of the hair surface is not fully understand based on this model in literature. Recent studies in our laboratory show for the first time microscopic evidence of the heterogeneous physico-chemical character of the hair surface. By using Chemical Force Microscopy, the presence of hydrophobic and ionic species are detected and localized, before and after a cosmetic treatment (bleaching). Based on force curve analysis the mapping of the local distribution of hydrophilic and hydrophobic groups of hair surface is obtained. A discussion on a more plausible hair model and its implications will be presented based on these new results.
Balancing model complexity and measurements in hydrology
Van De Giesen, N.; Schoups, G.; Weijs, S. V.
2012-12-01
The Data Processing Inequality implies that hydrological modeling can only reduce, and never increase, the amount of information available in the original data used to formulate and calibrate hydrological models: I(X;Z(Y)) ≤ I(X;Y). Still, hydrologists around the world seem quite content building models for "their" watersheds to move our discipline forward. Hydrological models tend to have a hybrid character with respect to underlying physics. Most models make use of some well established physical principles, such as mass and energy balances. One could argue that such principles are based on many observations, and therefore add data. These physical principles, however, are applied to hydrological models that often contain concepts that have no direct counterpart in the observable physical universe, such as "buckets" or "reservoirs" that fill up and empty out over time. These not-so-physical concepts are more like the Artificial Neural Networks and Support Vector Machines of the Artificial Intelligence (AI) community. Within AI, one quickly came to the realization that by increasing model complexity, one could basically fit any dataset but that complexity should be controlled in order to be able to predict unseen events. The more data are available to train or calibrate the model, the more complex it can be. Many complexity control approaches exist in AI, with Solomonoff inductive inference being one of the first formal approaches, the Akaike Information Criterion the most popular, and Statistical Learning Theory arguably being the most comprehensive practical approach. In hydrology, complexity control has hardly been used so far. There are a number of reasons for that lack of interest, the more valid ones of which will be presented during the presentation. For starters, there are no readily available complexity measures for our models. Second, some unrealistic simplifications of the underlying complex physics tend to have a smoothing effect on possible model
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.
Molecular assembly and organic film growth on complex intermetallic surfaces
Al-Mahboob, Abdullah; Sharma, Hem Raj; Sadowski, Jerzy T.; Ledieu, Julian; Fournée, Vincent; McGrath, Ronan
We extensively studied the role of molecular symmetry and symmetry/structures of wide ranges of substrate-surfaces from non-periodic to periodic to quasi-crystalline in nucleation, growth and phase transition in films made of organic molecular materials. Recently, most interest in quasicrystals is due to the generalization of aperiodic ordering to several classes of systems. Compared to periodic materials, these provide a closer approximation to an isotropic first Brillouin zone, which is of great importance to the design of new functional materials. Here, we present results obtained from our ongoing study of interface mediated molecular assembly extended on complex intermetallic surfaces with specific examples of C60 and Zn-phthalocyanine on quasicrystalline and approximant surfaces. We employed in-situ real-time low-energy electron microscopy (LEEM) for investigation of the processes in assembly and film growth and post-growth STM study and DFT calculations to understand structural details and growth mechanism. Research were carried out in part at the Center for Functional Nanomaterials, Brookhaven National Lab, USA; partly at Institut Jean Lamour, Université de Lorraine, France; and partly at the Surface Science Research Centre, University of Liverpool, UK.
Solvation of complex surfaces via molecular density functional theory.
Levesque, Maximilien; Marry, Virginie; Rotenberg, Benjamin; Jeanmairet, Guillaume; Vuilleumier, Rodolphe; Borgis, Daniel
2012-12-14
We show that classical molecular density functional theory, here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a fully molecular level, the solvation of complex surfaces and interfaces by polar solvents. This implicit solvent method allows for the determination of structural, orientational, and energetic solvation properties that are on a par with all-atom molecular simulations performed for the same system, while reducing the computer time by two orders of magnitude. This is illustrated by the study of an atomistically-resolved clay surface composed of over a thousand atoms wetted by a molecular dipolar solvent. The high numerical efficiency of the method is exploited to carry a systematic analysis of the electrostatic and non-electrostatic components of the surface-solvent interaction within the popular Clay Force Field (CLAYFF). Solvent energetics and structure are found to depend weakly upon the atomic charges distribution of the clay surface, even for a rather polar solvent. We conclude on the consequences of such findings for force-field development.
Complexity, Modeling, and Natural Resource Management
Directory of Open Access Journals (Sweden)
Paul Cilliers
2013-09-01
Full Text Available This paper contends that natural resource management (NRM issues are, by their very nature, complex and that both scientists and managers in this broad field will benefit from a theoretical understanding of complex systems. It starts off by presenting the core features of a view of complexity that not only deals with the limits to our understanding, but also points toward a responsible and motivating position. Everything we do involves explicit or implicit modeling, and as we can never have comprehensive access to any complex system, we need to be aware both of what we leave out as we model and of the implications of the choice of our modeling framework. One vantage point is never sufficient, as complexity necessarily implies that multiple (independent conceptualizations are needed to engage the system adequately. We use two South African cases as examples of complex systems - restricting the case narratives mainly to the biophysical domain associated with NRM issues - that make the point that even the behavior of the biophysical subsystems themselves are already complex. From the insights into complex systems discussed in the first part of the paper and the lessons emerging from the way these cases have been dealt with in reality, we extract five interrelated generic principles for practicing science and management in complex NRM environments. These principles are then further elucidated using four further South African case studies - organized as two contrasting pairs - and now focusing on the more difficult organizational and social side, comparing the human organizational endeavors in managing such systems.
(Relatively) Simple Models of Flow in Complex Terrain
Taylor, Peter; Weng, Wensong; Salmon, Jim
2013-04-01
The term, "complex terrain" includes both topography and variations in surface roughness and thermal properties. The scales that are affected can differ and there are some advantages to modeling them separately. In studies of flow in complex terrain we have developed 2 D and 3 D models of atmospheric PBL boundary layer flow over roughness changes, appropriate for longer fetches than most existing models. These "internal boundary layers" are especially important for understanding and predicting wind speed variations with distance from shorelines, an important factor for wind farms around, and potentially in, the Great Lakes. The models can also form a base for studying the wakes behind woodlots and wind turbines. Some sample calculations of wind speed evolution over water and the reduced wind speeds behind an isolated woodlot, represented simply in terms of an increase in surface roughness, will be presented. Note that these models can also include thermal effects and non-neutral stratification. We can use the model to deal with 3-D roughness variations and will describe applications to both on-shore and off-shore situations around the Great Lakes. In particular we will show typical results for hub height winds and indicate the length of over-water fetch needed to get the full benefit of siting turbines over water. The linear Mixed Spectral Finite-Difference (MSFD) and non-linear (NLMSFD) models for surface boundary-layer flow over complex terrain have been extended to planetary boundary-layer flow over topography This allows for their use for larger scale regions and increased heights. The models have been applied to successfully simulate the Askervein hill experimental case and we will show examples of applications to more complex terrain, typical of some Canadian wind farms. Output from the model can be used as an alternative to MS-Micro, WAsP or other CFD calculations of topographic impacts for input to wind farm design software.
Surface modeling of soil antibiotics.
Shi, Wen-jiao; Yue, Tian-xiang; Du, Zheng-ping; Wang, Zong; Li, Xue-wen
2016-02-01
Large numbers of livestock and poultry feces are continuously applied into soils in intensive vegetable cultivation areas, and then some veterinary antibiotics are persistent existed in soils and cause health risk. For the spatial heterogeneity of antibiotic residues, developing a suitable technique to interpolate soil antibiotic residues is still a challenge. In this study, we developed an effective interpolator, high accuracy surface modeling (HASM) combined vegetable types, to predict the spatial patterns of soil antibiotics, using 100 surface soil samples collected from an intensive vegetable cultivation area located in east of China, and the fluoroquinolones (FQs), including ciprofloxacin (CFX), enrofloxacin (EFX) and norfloxacin (NFX), were analyzed as the target antibiotics. The results show that vegetable type is an effective factor to be combined to improve the interpolator performance. HASM achieves less mean absolute errors (MAEs) and root mean square errors (RMSEs) for total FQs (NFX+CFX+EFX), NFX, CFX and EFX than kriging with external drift (KED), stratified kriging (StK), ordinary kriging (OK) and inverse distance weighting (IDW). The MAE of HASM for FQs is 55.1 μg/kg, and the MAEs of KED, StK, OK and IDW are 99.0 μg/kg, 102.8 μg/kg, 106.3 μg/kg and 108.7 μg/kg, respectively. Further, RMSE simulated by HASM for FQs (CFX, EFX and NFX) are 106.2 μg/kg (88.6 μg/kg, 20.4 μg/kg and 39.2 μg/kg), and less 30% (27%, 22% and 36%), 33% (27%, 27% and 43%), 38% (34%, 23% and 41%) and 42% (32%, 35% and 51%) than the ones by KED, StK, OK and IDW, respectively. HASM also provides better maps with more details and more consistent maximum and minimum values of soil antibiotics compared with the measured data. The better performance can be concluded that HASM takes the vegetable type information as global approximate information, and takes local sampling data as its optimum control constraints.
Modeling of biological nanostructured surfaces
Cristea, P. D.; Tuduce, Rodica; Arsene, O.; Dinca, Alina; Fulga, F.; Nicolau, D. V.
2010-02-01
The paper presents a methodology using atom or amino acid hydrophobicities to describe the surface properties of proteins in order to predict their interactions with other proteins and with artificial nanostructured surfaces. A standardized pattern is built around each surface atom of the protein for a radius depending on the molecule type and size. The atom neighborhood is characterized in terms of the hydrophobicity surface density. A clustering algorithm is used to classify the resulting patterns and to identify the possible interactions. The methodology has been implemented in a software package based on Java technology deployed in a Linux environment.
Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis
Energy Technology Data Exchange (ETDEWEB)
Marks, T.J.
1992-02-01
The long-range goal of this project is to elucidate and understand the surface chemistry and catalytic properties of well-defined, highly-reactive organometallic molecules (principally based upon abundant actinide, lanthanide, and early transition elements) adsorbed on metal oxides and halides. The nature of the adsorbed species is probed by a battery of chemical and physicochemical techniques, to understand the nature of the molecular-surface coordination chemistry and how this can give rise to extremely high catalytic activity. A complementary objective is to delineate the scope and mechanisms of the heterogeneous catalytic reactions, as well as to relate them both conceptually and functionally to model systems generated in solution.
Discrete Surface Modelling Using Partial Differential Equations.
Xu, Guoliang; Pan, Qing; Bajaj, Chandrajit L
2006-02-01
We use various nonlinear partial differential equations to efficiently solve several surface modelling problems, including surface blending, N-sided hole filling and free-form surface fitting. The nonlinear equations used include two second order flows, two fourth order flows and two sixth order flows. These nonlinear equations are discretized based on discrete differential geometry operators. The proposed approach is simple, efficient and gives very desirable results, for a range of surface models, possibly having sharp creases and corners.
Laser surface processing and model studies
Yilbas, Bekir Sami
2013-01-01
This book introduces model studies associated with laser surface processing such as conduction limited heating, surface re-melting, Marangoni flow and its effects on the temperature field, re-melting of multi-layered surfaces, laser shock processing, and practical applications. The book provides insight into the physical processes involved with laser surface heating and phase change in laser irradiated region. It is written for engineers and researchers working on laser surface engineering.
Trends in modeling Biomedical Complex Systems
Directory of Open Access Journals (Sweden)
Remondini Daniel
2009-10-01
Full Text Available Abstract In this paper we provide an introduction to the techniques for multi-scale complex biological systems, from the single bio-molecule to the cell, combining theoretical modeling, experiments, informatics tools and technologies suitable for biological and biomedical research, which are becoming increasingly multidisciplinary, multidimensional and information-driven. The most important concepts on mathematical modeling methodologies and statistical inference, bioinformatics and standards tools to investigate complex biomedical systems are discussed and the prominent literature useful to both the practitioner and the theoretician are presented.
SSM - SOLID SURFACE MODELER, VERSION 6.0
Goza, S. P.
1994-01-01
The Solid Surface Modeler (SSM) is an interactive graphics software application for solid-shaded and wireframe three- dimensional geometric modeling. It enables the user to construct models of real-world objects as simple as boxes or as complex as Space Station Freedom. The program has a versatile user interface that, in many cases, allows mouse input for intuitive operation or keyboard input when accuracy is critical. SSM can be used as a stand-alone model generation and display program and offers high-fidelity still image rendering. Models created in SSM can also be loaded into other software for animation or engineering simulation. (See the information below for the availability of SSM with the Object Orientation Manipulator program, OOM, a graphics software application for three-dimensional rendering and animation.) Models are constructed within SSM using functions of the Create Menu to create, combine, and manipulate basic geometric building blocks called primitives. Among the simpler primitives are boxes, spheres, ellipsoids, cylinders, and plates; among the more complex primitives are tubes, skinned-surface models and surfaces of revolution. SSM also provides several methods for duplicating models. Constructive Solid Geometry (CSG) is one of the most powerful model manipulation tools provided by SSM. The CSG operations implemented in SSM are union, subtraction and intersection. SSM allows the user to transform primitives with respect to each axis, transform the camera (the user's viewpoint) about its origin, apply texture maps and bump maps to model surfaces, and define color properties; to select and combine surface-fill attributes, including wireframe, constant, and smooth; and to specify models' points of origin (the positions about which they rotate). SSM uses Euler angle transformations for calculating the results of translation and rotation operations. The user has complete control over the modeling environment from within the system. A variety of file
Evaluation of a photosyntheses-based canopy resistance formulation in the Noah Land-surface model
Accurately representing complex land-surface processes balancing complexity and realism remains one challenge that the weather modelling community is facing nowadays. In this study, a photosynthesis-based Gas-exchange Evapotranspiration Model (GEM) is integrated into the Noah land-surface model repl...
Visualization of pool boiling from complex surfaces with internal tunnels
Directory of Open Access Journals (Sweden)
Pastuszko Robert
2012-04-01
Full Text Available The paper presents experimental investigations of boiling heat transfer for a system of connected narrow horizontal and vertical tunnels. These extended surfaces, named narrow tunnel structure (NTS, can be applied to electronic element cooling. The experiments were carried out with ethanol at atmospheric pressure. The tunnel external covers were manufactured out of 0.1 mm thick perforated copper foil (hole diameters 0.5 mm, sintered with the mini-fins, formed on the vertical side of the 10 mm high rectangular fins and horizontal inter-fin surface. Visualization studies were conducted with a transparent structured model of joined narrow tunnels limited with the perforated foil. The visualization investigations aimed to formulate assumptions for the boiling model through distinguishing boiling types and defining all phases of bubble growth.
Characteristic Polynomials of Complex Random Matrix Models
Akemann, G
2003-01-01
We calculate the expectation value of an arbitrary product of characteristic polynomials of complex random matrices and their hermitian conjugates. Using the technique of orthogonal polynomials in the complex plane our result can be written in terms of a determinant containing these polynomials and their kernel. It generalizes the known expression for hermitian matrices and it also provides a generalization of the Christoffel formula to the complex plane. The derivation we present holds for complex matrix models with a general weight function at finite-N, where N is the size of the matrix. We give some explicit examples at finite-N for specific weight functions. The characteristic polynomials in the large-N limit at weak and strong non-hermiticity follow easily and they are universal in the weak limit. We also comment on the issue of the BMN large-N limit.
Dynamic Factor Models for the Volatility Surface
DEFF Research Database (Denmark)
van der Wel, Michel; Ozturk, Sait R.; Dijk, Dick van
The implied volatility surface is the collection of volatilities implied by option contracts for different strike prices and time-to-maturity. We study factor models to capture the dynamics of this three-dimensional implied volatility surface. Three model types are considered to examine desirable...... features for representing the surface and its dynamics: a general dynamic factor model, restricted factor models designed to capture the key features of the surface along the moneyness and maturity dimensions, and in-between spline-based methods. Key findings are that: (i) the restricted and spline......-based models are both rejected against the general dynamic factor model, (ii) the factors driving the surface are highly persistent, (iii) for the restricted models option Delta is preferred over the more often used strike relative to spot price as measure for moneyness....
Migration velocity modeling based on common reflection surface gather
Institute of Scientific and Technical Information of China (English)
李振春; 姚云霞; 马在田; 王华忠
2003-01-01
The common-reflection-surface (CRS) stacking is a new seismic imaging method, which only depends on seismic three parameters and near-surface velocity instead of macro-velocity model. According to optimized three parameters obtained by CRS stacking, we derived an analytical relationship between three parameters and migration velocity field, and put forward CRS gather migration velocity modeling method, which realize velocity estimation by optimizing three parameters in CRS gather. The test of a sag model proved that this method is more effective and adaptable for velocity modeling of a complex geological body, and the accuracy of velocity analysis depends on the precision of optimized three parameters.
Complex Behaviors of a Simple Traffic Model
Institute of Scientific and Technical Information of China (English)
GAO Xing-Ru
2006-01-01
In this paper, we propose a modified traffic model in which a single car moves through a sequence of traffic lights controlled by a step function instead of a sine function. In contrast to the previous work [Phys. Rev. E 70 (2004)016107], we have investigated in detail the dependence of the behavior on four parameters, ω, α, η, and a1, and given three kinds of bifurcation diagrams, which show three kinds of complex behaviors. We have found that in this model there are chaotic and complex periodic motions, as well as special singularities. We have also analyzed the characteristic of the complex period motion and the essential feature of the singularity.
Uncertainties in Surface Layer Modeling
Pendergrass, W.
2015-12-01
A central problem for micrometeorologists has been the relationship of air-surface exchange rates of momentum and heat to quantities that can be predicted with confidence. The flux-gradient profile developed through Monin-Obukhov Similarity Theory (MOST) provides an integration of the dimensionless wind shear expression where is an empirically derived expression for stable and unstable atmospheric conditions. Empirically derived expressions are far from universally accepted (Garratt, 1992, Table A5). Regardless of what form of these relationships might be used, their significance over any short period of time is questionable since all of these relationships between fluxes and gradients apply to averages that might rarely occur. It is well accepted that the assumption of stationarity and homogeneity do not reflect the true chaotic nature of the processes that control the variables considered in these relationships, with the net consequence that the levels of predictability theoretically attainable might never be realized in practice. This matter is of direct relevance to modern prognostic models which construct forecasts by assuming the universal applicability of relationships among averages for the lower atmosphere, which rarely maintains an average state. Under a Cooperative research and Development Agreement between NOAA and Duke Energy Generation, NOAA/ATDD conducted atmospheric boundary layer (ABL) research using Duke renewable energy sites as research testbeds. One aspect of this research has been the evaluation of legacy flux-gradient formulations (the ϕ functions, see Monin and Obukhov, 1954) for the exchange of heat and momentum. At the Duke Energy Ocotillo site, NOAA/ATDD installed sonic anemometers reporting wind and temperature fluctuations at 10Hz at eight elevations. From these observations, ϕM and ϕH were derived from a two-year database of mean and turbulent wind and temperature observations. From this extensive measurement database, using a
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.
Complex Systems and Self-organization Modelling
Bertelle, Cyrille; Kadri-Dahmani, Hakima
2009-01-01
The concern of this book is the use of emergent computing and self-organization modelling within various applications of complex systems. The authors focus their attention both on the innovative concepts and implementations in order to model self-organizations, but also on the relevant applicative domains in which they can be used efficiently. This book is the outcome of a workshop meeting within ESM 2006 (Eurosis), held in Toulouse, France in October 2006.
Boundary-volume integral equation numerical modeling for complex near surface%复杂地表边界元-体积元波动方程数值模拟
Institute of Scientific and Technical Information of China (English)
管西竹; 符力耘; 陶毅; 于更新
2011-01-01
复杂近地表引起来自深部构造的地震反射信号振幅和相位的异常变化,是影响复杂近地表地区地震资料品质的主要原因.本文采用边界元-体积元方法,通过求解含复杂地表的波动积分方程,来模拟地震波在复杂近地表构造中的传播.其中,边界元法模拟地形起伏和表层地质结构对地震波传播的影响；体积元法模拟起伏地表下非均质低降速层的影响.与其他数值模拟方法比较,其主要优点为几何上精确描述不规则地表界面,实现精确模拟自由表面对地震波的边界散射；显式应用近地表地层界面的连续边界条件,实现半解析的数值模拟；分区处理近地表复杂结构,有效模拟复杂地表下非均匀介质对地震波场的体散射.数值试验结果表明了该方法的实用性和有效性.%Complex near surface causes the anomalous variation of the amplitude and phase of seismic reflection signal from deep structures, and it is the most important factor to degrade the quality of seismic data. In this paper, we use the boundary-volume integral equation technique to simulate the seismic wave propagation in the complex near surface structure by solving the wave propagation equation with complex near surface condition. In the boundary-volume integral equation technique, the boundary element method can simulate irregular surface and geological structure for seismic wave propagation, and the volume element method can simulate the effect of the heterogeneous medium in low subweathered zone for the seismic wave propagation. Compared with other numerical simulation methods, the main advantage of the boundary-volume integral equation technique is its accurate geometric description of irregular surface and interface to simulate the boundary scattering waves by the free surface; it explicitly applies the continuous boundary conditions of the complex near surface to implement the semi-analytical numerical simulation; it
A cognitive model for software architecture complexity
Bouwers, E.; Lilienthal, C.; Visser, J.; Van Deursen, A.
2010-01-01
Evaluating the complexity of the architecture of a softwaresystem is a difficult task. Many aspects have to be considered to come to a balanced assessment. Several architecture evaluation methods have been proposed, but very few define a quality model to be used during the evaluation process. In add
The Kuramoto model in complex networks
Rodrigues, Francisco A.; Peron, Thomas K. DM.; Ji, Peng; Kurths, Jürgen
2016-01-01
Synchronization of an ensemble of oscillators is an emergent phenomenon present in several complex systems, ranging from social and physical to biological and technological systems. The most successful approach to describe how coherent behavior emerges in these complex systems is given by the paradigmatic Kuramoto model. This model has been traditionally studied in complete graphs. However, besides being intrinsically dynamical, complex systems present very heterogeneous structure, which can be represented as complex networks. This report is dedicated to review main contributions in the field of synchronization in networks of Kuramoto oscillators. In particular, we provide an overview of the impact of network patterns on the local and global dynamics of coupled phase oscillators. We cover many relevant topics, which encompass a description of the most used analytical approaches and the analysis of several numerical results. Furthermore, we discuss recent developments on variations of the Kuramoto model in networks, including the presence of noise and inertia. The rich potential for applications is discussed for special fields in engineering, neuroscience, physics and Earth science. Finally, we conclude by discussing problems that remain open after the last decade of intensive research on the Kuramoto model and point out some promising directions for future research.
A Knowledge base model for complex forging die machining
Mawussi, Kwamiwi; 10.1016/j.cie.2011.02.016
2011-01-01
Recent evolutions on forging process induce more complex shape on forging die. These evolutions, combined with High Speed Machining (HSM) process of forging die lead to important increase in time for machining preparation. In this context, an original approach for generating machining process based on machining knowledge is proposed in this paper. The core of this approach is to decompose a CAD model of complex forging die in geometric features. Technological data and topological relations are aggregated to a geometric feature in order to create machining features. Technological data, such as material, surface roughness and form tolerance are defined during forging process and dies design. These data are used to choose cutting tools and machining strategies. Topological relations define relative positions between the surfaces of the die CAD model. After machining features identification cutting tools and machining strategies currently used in HSM of forging die, are associated to them in order to generate mac...
Modelling biological complexity: a physical scientist's perspective.
Coveney, Peter V; Fowler, Philip W
2005-09-22
We discuss the modern approaches of complexity and self-organization to understanding dynamical systems and how these concepts can inform current interest in systems biology. From the perspective of a physical scientist, it is especially interesting to examine how the differing weights given to philosophies of science in the physical and biological sciences impact the application of the study of complexity. We briefly describe how the dynamics of the heart and circadian rhythms, canonical examples of systems biology, are modelled by sets of nonlinear coupled differential equations, which have to be solved numerically. A major difficulty with this approach is that all the parameters within these equations are not usually known. Coupled models that include biomolecular detail could help solve this problem. Coupling models across large ranges of length- and time-scales is central to describing complex systems and therefore to biology. Such coupling may be performed in at least two different ways, which we refer to as hierarchical and hybrid multiscale modelling. While limited progress has been made in the former case, the latter is only beginning to be addressed systematically. These modelling methods are expected to bring numerous benefits to biology, for example, the properties of a system could be studied over a wider range of length- and time-scales, a key aim of systems biology. Multiscale models couple behaviour at the molecular biological level to that at the cellular level, thereby providing a route for calculating many unknown parameters as well as investigating the effects at, for example, the cellular level, of small changes at the biomolecular level, such as a genetic mutation or the presence of a drug. The modelling and simulation of biomolecular systems is itself very computationally intensive; we describe a recently developed hybrid continuum-molecular model, HybridMD, and its associated molecular insertion algorithm, which point the way towards the
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
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......Background: Assessment of swallowing musculature using motor evoked potentials (MEPs) can be used to evaluate neural pathways. However, recording of the swallowing musculature is often invasive, uncomfortable and unrealistic in normal clinical practise. Objective: To investigate the possibility...... 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...
Modeling surface imperfections in thin films and nanostructured surfaces
DEFF Research Database (Denmark)
Hansen, Poul-Erik; Madsen, J. S.; Jensen, S. A.
2017-01-01
Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection on the surf......Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection...... classes of imperfections are examined. The imperfections are introduced as periodic structures with a super cell periods ten times larger than the simple grating period. Two classes of imperfections concern the grating and one class concern the substrate. It is shown that imperfections of a few nanometers...
Modeling for Standoff Surface Detection
2013-11-01
Start Digi ” button (Figure 6) starts the Acqiris digitizer, and clicking on the “Stop Digi ” button stops the digitizer. The flow chart (Figure 7) shows...the algorithm used to collect data during this process. When the operator clicks the “Start Digi ” button, the Surface Detect software has a
TECHNICAL VISION SYSTEM FOR THE ROBOTIC MODEL OF SURFACE VESSEL
Directory of Open Access Journals (Sweden)
V. S. Gromov
2016-07-01
Full Text Available The paper presents results of work on creation of technical vision systems within the training complex for the verification of control systems by the model of surface vessel. The developed system allows determination of the coordinates and orientation angle of the object of control by means of an external video camera on one bench mark and without the need to install additional equipment on the object of control itself. Testing of the method was carried out on the robotic complex with the model of a surface vessel with a length of 430 mm; coordinates of the control object were determined with the accuracy of 2 mm. This method can be applied as a subsystem of receiving coordinates for systems of automatic control of surface vessels when testing on the scale models.
Delineating Parameter Unidentifiabilities in Complex Models
Raman, Dhruva V; Papachristodoulou, Antonis
2016-01-01
Scientists use mathematical modelling to understand and predict the properties of complex physical systems. In highly parameterised models there often exist relationships between parameters over which model predictions are identical, or nearly so. These are known as structural or practical unidentifiabilities, respectively. They are hard to diagnose and make reliable parameter estimation from data impossible. They furthermore imply the existence of an underlying model simplification. We describe a scalable method for detecting unidentifiabilities, and the functional relations defining them, for generic models. This allows for model simplification, and appreciation of which parameters (or functions thereof) cannot be estimated from data. Our algorithm can identify features such as redundant mechanisms and fast timescale subsystems, as well as the regimes in which such approximations are valid. We base our algorithm on a novel quantification of regional parametric sensitivity: multiscale sloppiness. Traditional...
Integral Models of Extremal Rational Elliptic Surfaces
Jarvis, Tyler J; Ricks, Jeremy R
2009-01-01
Miranda and Persson classified all extremal rational elliptic surfaces in characteristic zero. We show that each surface in Miranda and Persson's classification has an integral model with good reduction everywhere (except for those of type X_{11}(j), which is an exceptional case), and that every extremal rational elliptic surface over an algebraically closed field of characteristic p > 0 can be obtained by reducing one of these integral models mod p.
Computing the complexity for Schelling segregation models
Gerhold, Stefan; Glebsky, Lev; Schneider, Carsten; Weiss, Howard; Zimmermann, Burkhard
2008-12-01
The Schelling segregation models are "agent based" population models, where individual members of the population (agents) interact directly with other agents and move in space and time. In this note we study one-dimensional Schelling population models as finite dynamical systems. We define a natural notion of entropy which measures the complexity of the family of these dynamical systems. The entropy counts the asymptotic growth rate of the number of limit states. We find formulas and deduce precise asymptotics for the number of limit states, which enable us to explicitly compute the entropy.
COMPLEX SURFACE RECONSTRUCTION BASED ON OBJECT-ORIENTED DEVELOPING TOOL VBA
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
Taking AutoCAD2000 as platform, an algorithm for the reconstruction of surface from scattered data points based on VBA is presented. With this core technology customers can be free from traditional AutoCAD as an electronic board and begin to create actual presentation of real-world objects. VBA is not only a very powerful tool of development, but with very simple syntax. Associating with those solids, objects and commands of AutoCAD 2000, VBA notably simplifies previous complex algorithms, graphical presentations and processing, etc. Meanwhile, it can avoid appearance of complex data structure and data format in reverse design with other modeling software. Applying VBA to reverse engineering can greatly improve modeling efficiency and facilitate surface reconstruction.
Graph Complexes and the Moduli Space of Riemann Surfaces
DEFF Research Database (Denmark)
Egas Santander, Daniela
configurations. We use Hatcher's proof of the contractibility of the arc complex to give a new proof of a result of Godin, which states that the category of admissible fat graphs is a model of the mapping class group of open-closed cobordisms. We use this to give a new proof of Costello's result...... potentially allow to transfer constructions in fat graphs to the black and white model. Moreover, we compare Bödigheimer's radial slit configurations and the space of metric admissible fat graphs, producing an explicit homotopy equivalence using a "critical graph" map. This critical graph map descends...... of the punctured disk are trivial; and to give two infinite families of non-trivial classes of the homology of Sullivan diagrams which represent non-trivial string operations.i...
Deformable surface modeling based on dual subdivision
Institute of Scientific and Technical Information of China (English)
WANG Huawei; SUN Hanqiu; QIN Kaihuai
2005-01-01
Based on dual Doo-Sabin subdivision and the corresponding parameterization, a modeling technique of deformable surfaces is presented in this paper. In the proposed model, all the dynamic parameters are computed in a unified way for both non-defective and defective subdivision matrices, and central differences are used to discretize the Lagrangian dynamics equation instead of backward differences. Moreover, a local scheme is developed to solve the dynamics equation approximately, thus the order of the linear equation is reduced greatly. Therefore, the proposed model is more efficient and faster than the existing dynamic models. It can be used for deformable surface design, interactive surface editing, medical imaging and simulation.
A Practical Philosophy of Complex Climate Modelling
Schmidt, Gavin A.; Sherwood, Steven
2014-01-01
We give an overview of the practice of developing and using complex climate models, as seen from experiences in a major climate modelling center and through participation in the Coupled Model Intercomparison Project (CMIP).We discuss the construction and calibration of models; their evaluation, especially through use of out-of-sample tests; and their exploitation in multi-model ensembles to identify biases and make predictions. We stress that adequacy or utility of climate models is best assessed via their skill against more naive predictions. The framework we use for making inferences about reality using simulations is naturally Bayesian (in an informal sense), and has many points of contact with more familiar examples of scientific epistemology. While the use of complex simulations in science is a development that changes much in how science is done in practice, we argue that the concepts being applied fit very much into traditional practices of the scientific method, albeit those more often associated with laboratory work.
A Practical Philosophy of Complex Climate Modelling
Schmidt, Gavin A.; Sherwood, Steven
2014-01-01
We give an overview of the practice of developing and using complex climate models, as seen from experiences in a major climate modelling center and through participation in the Coupled Model Intercomparison Project (CMIP).We discuss the construction and calibration of models; their evaluation, especially through use of out-of-sample tests; and their exploitation in multi-model ensembles to identify biases and make predictions. We stress that adequacy or utility of climate models is best assessed via their skill against more naive predictions. The framework we use for making inferences about reality using simulations is naturally Bayesian (in an informal sense), and has many points of contact with more familiar examples of scientific epistemology. While the use of complex simulations in science is a development that changes much in how science is done in practice, we argue that the concepts being applied fit very much into traditional practices of the scientific method, albeit those more often associated with laboratory work.
Intrinsic Uncertainties in Modeling Complex Systems.
Energy Technology Data Exchange (ETDEWEB)
Cooper, Curtis S; Bramson, Aaron L.; Ames, Arlo L.
2014-09-01
Models are built to understand and predict the behaviors of both natural and artificial systems. Because it is always necessary to abstract away aspects of any non-trivial system being modeled, we know models can potentially leave out important, even critical elements. This reality of the modeling enterprise forces us to consider the prospective impacts of those effects completely left out of a model - either intentionally or unconsidered. Insensitivity to new structure is an indication of diminishing returns. In this work, we represent a hypothetical unknown effect on a validated model as a finite perturba- tion whose amplitude is constrained within a control region. We find robustly that without further constraints, no meaningful bounds can be placed on the amplitude of a perturbation outside of the control region. Thus, forecasting into unsampled regions is a very risky proposition. We also present inherent difficulties with proper time discretization of models and representing in- herently discrete quantities. We point out potentially worrisome uncertainties, arising from math- ematical formulation alone, which modelers can inadvertently introduce into models of complex systems. Acknowledgements This work has been funded under early-career LDRD project #170979, entitled "Quantify- ing Confidence in Complex Systems Models Having Structural Uncertainties", which ran from 04/2013 to 09/2014. We wish to express our gratitude to the many researchers at Sandia who con- tributed ideas to this work, as well as feedback on the manuscript. In particular, we would like to mention George Barr, Alexander Outkin, Walt Beyeler, Eric Vugrin, and Laura Swiler for provid- ing invaluable advice and guidance through the course of the project. We would also like to thank Steven Kleban, Amanda Gonzales, Trevor Manzanares, and Sarah Burwell for their assistance in managing project tasks and resources.
Modeling auditory evoked potentials to complex stimuli
DEFF Research Database (Denmark)
Rønne, Filip Munch
The auditory evoked potential (AEP) is an electrical signal that can be recorded from electrodes attached to the scalp of a human subject when a sound is presented. The signal is considered to reflect neural activity in response to the acoustic stimulation and is a well established clinical...... clinically and in research towards using realistic and complex stimuli, such as speech, to electrophysiologically assess the human hearing. However, to interpret the AEP generation to complex sounds, the potential patterns in response to simple stimuli needs to be understood. Therefore, the model was used...... to simulate auditory brainstem responses (ABRs) evoked by classic stimuli like clicks, tone bursts and chirps. The ABRs to these simple stimuli were compared to literature data and the model was shown to predict the frequency dependence of tone-burst ABR wave-V latency and the level-dependence of ABR wave...
Mahalov, M. S.; Blumenstein, V. Yu
2016-04-01
The residual stresses (RS) research and computational algorithms creation in complex types of loading on the product lifecycle stages relevance is shown. The RS forming finite element model at surface plastic deformation strengthening machining, including technological inheritance effect, is presented. A model feature is the production previous stages obtained transformation properties consideration, as well as these properties evolution during metal particles displacement through the deformation space in the present loading step.
Complex Evaluation Model of Corporate Energy Management
Ágnes Kádár Horváth
2014-01-01
With the ever increasing energy problems at the doorstep alongside with political, economic, social and environmental challenges, conscious energy management has become of increasing importance in corporate resource management. Rising energy costs, stricter environmental and climate regulations as well as considerable changes in the energy market require companies to rationalise their energy consumption and cut energy costs. This study presents a complex evaluation model of corporate energy m...
FRAM Modelling Complex Socio-technical Systems
Hollnagel, Erik
2012-01-01
There has not yet been a comprehensive method that goes behind 'human error' and beyond the failure concept, and various complicated accidents have accentuated the need for it. The Functional Resonance Analysis Method (FRAM) fulfils that need. This book presents a detailed and tested method that can be used to model how complex and dynamic socio-technical systems work, and understand both why things sometimes go wrong but also why they normally succeed.
Noncommutative complex Grosse-Wulkenhaar model
Hounkonnou, Mahouton Norbert
2012-01-01
This paper stands for an application of the noncommutative (NC) Noether theorem, given in our previous work [AIP Proc 956 (2007) 55-60], for the NC complex Grosse-Wulkenhaar model. It provides with an extension of a recent work [Physics Letters B 653 (2007) 343-345]. The local conservation of energy-momentum tensors (EMTs) is recovered using improvement procedures based on Moyal algebraic techniques. Broken dilatation symmetry is discussed. NC gauge currents are also explicitly computed.
EQUIVALENT NORMAL CURVATURE APPROACH MILLING MODEL OF MACHINING FREEFORM SURFACES
Institute of Scientific and Technical Information of China (English)
YI Xianzhong; MA Weiguo; QI Haiying; YAN Zesheng; GAO Deli
2008-01-01
A new milling methodology with the equivalent normal curvature milling model machining freeform surfaces is proposed based on the normal curvature theorems on differential geometry. Moreover, a specialized whirlwind milling tool and a 5-axis CNC horizontal milling machine are introduced. This new milling model can efficiently enlarge the material removal volume at the tip of the whirlwind milling tool and improve the producing capacity. The machining strategy of this model is to regulate the orientation of the whirlwind milling tool relatively to the principal directions of the workpiece surface at the point of contact, so as to create a full match with collision avoidance between the workpiece surface and the symmetric rotational surface of the milling tool. The practical results show that this new milling model is an effective method in machining complex three- dimensional surfaces. This model has a good improvement on finishing machining time and scallop height in machining the freeform surfaces over other milling processes. Some actual examples for manufacturing the freeform surfaces with this new model are given.
Modeling of global surface air temperature
Gusakova, M. A.; Karlin, L. N.
2012-04-01
A model to assess a number of factors, such as total solar irradiance, albedo, greenhouse gases and water vapor, affecting climate change has been developed on the basis of Earth's radiation balance principle. To develop the model solar energy transformation in the atmosphere was investigated. It's a common knowledge, that part of the incoming radiation is reflected into space from the atmosphere, land and water surfaces, and another part is absorbed by the Earth's surface. Some part of outdoing terrestrial radiation is retained in the atmosphere by greenhouse gases (carbon dioxide, methane, nitrous oxide) and water vapor. Making use of the regression analysis a correlation between concentration of greenhouse gases, water vapor and global surface air temperature was obtained which, it is turn, made it possible to develop the proposed model. The model showed that even smallest fluctuations of total solar irradiance intensify both positive and negative feedback which give rise to considerable changes in global surface air temperature. The model was used both to reconstruct the global surface air temperature for the 1981-2005 period and to predict global surface air temperature until 2030. The reconstructions of global surface air temperature for 1981-2005 showed the models validity. The model makes it possible to assess contribution of the factors listed above in climate change.
The noisy voter model on complex networks
Carro, Adrián; Miguel, Maxi San
2016-01-01
We propose a new analytical method to study stochastic, binary-state models on complex networks. Moving beyond the usual mean-field theories, this alternative approach is based on the introduction of an uncorrelated network approximation, allowing to deal with the network structure as parametric heterogeneity. As an illustration, we study the noisy voter model, a modification of the original voter model including random changes of state. The proposed method is able to unfold the dependence of the model not only on the mean degree (the mean-field prediction) but also on more complex averages over the degree distribution. In particular, we find that the degree heterogeneity ---variance of the underlying degree distribution--- has a strong influence on the location of the critical point of a noise-induced, finite-size transition occurring in the model, on the local ordering of the system, and on the functional form of its temporal correlations. Finally, we show how this latter point opens the possibility of infe...
Describing Ecosystem Complexity through Integrated Catchment Modeling
Shope, C. L.; Tenhunen, J. D.; Peiffer, S.
2011-12-01
Land use and climate change have been implicated in reduced ecosystem services (ie: high quality water yield, biodiversity, and agricultural yield. The prediction of ecosystem services expected under future land use decisions and changing climate conditions has become increasingly important. Complex policy and management decisions require the integration of physical, economic, and social data over several scales to assess effects on water resources and ecology. Field-based meteorology, hydrology, soil physics, plant production, solute and sediment transport, economic, and social behavior data were measured in a South Korean catchment. A variety of models are being used to simulate plot and field scale experiments within the catchment. Results from each of the local-scale models provide identification of sensitive, local-scale parameters which are then used as inputs into a large-scale watershed model. We used the spatially distributed SWAT model to synthesize the experimental field data throughout the catchment. The approach of our study was that the range in local-scale model parameter results can be used to define the sensitivity and uncertainty in the large-scale watershed model. Further, this example shows how research can be structured for scientific results describing complex ecosystems and landscapes where cross-disciplinary linkages benefit the end result. The field-based and modeling framework described is being used to develop scenarios to examine spatial and temporal changes in land use practices and climatic effects on water quantity, water quality, and sediment transport. Development of accurate modeling scenarios requires understanding the social relationship between individual and policy driven land management practices and the value of sustainable resources to all shareholders.
Model on surface borehole squeezing deformation fracture*
Institute of Scientific and Technical Information of China (English)
SUN Hai-tao; HU Qian-ting; HUANG Sheng-shu
2009-01-01
As a good method to solve the problem of high methane on the workface and in the goaf, drawing coal strata methane through a surface borehole is used. However, the excavation affected the overlying rock strata greatly. When the excavation face passed through the surface borehole position, the surface borehole fractures fast. This problem was seriously related to the unformed squeeze effect. Therefore, a squeezing deformation fracture model based on the rock strata squeezing effect was set up. At the same time, a 3DEC simulation model is presented to confirm the theory. The result shows that the mod-el is reliable and has a good engineering application value.
Complex Constructivism: A Theoretical Model of Complexity and Cognition
Doolittle, Peter E.
2014-01-01
Education has long been driven by its metaphors for teaching and learning. These metaphors have influenced both educational research and educational practice. Complexity and constructivism are two theories that provide functional and robust metaphors. Complexity provides a metaphor for the structure of myriad phenomena, while constructivism…
Generalized Models for Rock Joint Surface Shapes
Directory of Open Access Journals (Sweden)
Shigui Du
2014-01-01
Full Text Available Generalized models of joint surface shapes are the foundation for mechanism studies on the mechanical effects of rock joint surface shapes. Based on extensive field investigations of rock joint surface shapes, generalized models for three level shapes named macroscopic outline, surface undulating shape, and microcosmic roughness were established through statistical analyses of 20,078 rock joint surface profiles. The relative amplitude of profile curves was used as a borderline for the division of different level shapes. The study results show that the macroscopic outline has three basic features such as planar, arc-shaped, and stepped; the surface undulating shape has three basic features such as planar, undulating, and stepped; and the microcosmic roughness has two basic features such as smooth and rough.
Real Time Land-Surface Hydrologic Modeling Over Continental US
Houser, Paul R.
1998-01-01
The land surface component of the hydrological cycle is fundamental to the overall functioning of the atmospheric and climate processes. Spatially and temporally variable rainfall and available energy, combined with land surface heterogeneity cause complex variations in all processes related to surface hydrology. The characterization of the spatial and temporal variability of water and energy cycles are critical to improve our understanding of land surface-atmosphere interaction and the impact of land surface processes on climate extremes. Because the accurate knowledge of these processes and their variability is important for climate predictions, most Numerical Weather Prediction (NWP) centers have incorporated land surface schemes in their models. However, errors in the NWP forcing accumulate in the surface and energy stores, leading to incorrect surface water and energy partitioning and related processes. This has motivated the NWP to impose ad hoc corrections to the land surface states to prevent this drift. A proposed methodology is to develop Land Data Assimilation schemes (LDAS), which are uncoupled models forced with observations, and not affected by NWP forcing biases. The proposed research is being implemented as a real time operation using an existing Surface Vegetation Atmosphere Transfer Scheme (SVATS) model at a 40 km degree resolution across the United States to evaluate these critical science questions. The model will be forced with real time output from numerical prediction models, satellite data, and radar precipitation measurements. Model parameters will be derived from the existing GIS vegetation and soil coverages. The model results will be aggregated to various scales to assess water and energy balances and these will be validated with various in-situ observations.
Reliability of surface electromyography measurements from the suprahyoid muscle complex.
Kothari, M; Stubbs, P W; Pedersen, A R; Jensen, J; Nielsen, J F
2017-09-01
Assessment of swallowing musculature using motor evoked potentials (MEPs) can be used to evaluate neural pathways. However, recording of the swallowing musculature is often invasive, uncomfortable and unrealistic in normal clinical practice. To investigate the possibility 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. Seventeen healthy participants were recruited. Measurements were performed twice with one week between sessions. Single-pulse (at 120% and 140% of the resting motor threshold (rMT)) and paired-pulse (2 ms and 15 ms paired pulse) transcranial magnetic stimulation (TMS) were used to elicit MEPs in the SMC which were recorded using sEMG. ≈50% of participants (range: 42-58%; depending 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. 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 and requires further research and development. © 2017 John Wiley & Sons Ltd.
Localization of Pathology on Complex Architecture Building Surfaces
Sidiropoulos, A. A.; Lakakis, K. N.; Mouza, V. K.
2017-02-01
The technology of 3D laser scanning is considered as one of the most common methods for heritage documentation. The point clouds that are being produced provide information of high detail, both geometric and thematic. There are various studies that examine techniques of the best exploitation of this information. In this study, an algorithm of pathology localization, such as cracks and fissures, on complex building surfaces is being tested. The algorithm makes use of the points' position in the point cloud and tries to distinguish them in two groups-patterns; pathology and non-pathology. The extraction of the geometric information that is being used for recognizing the pattern of the points is being accomplished via Principal Component Analysis (PCA) in user-specified neighborhoods in the whole point cloud. The implementation of PCA leads to the definition of the normal vector at each point of the cloud. Two tests that operate separately examine both local and global geometric criteria among the points and conclude which of them should be categorized as pathology. The proposed algorithm was tested on parts of the Gazi Evrenos Baths masonry, which are located at the city of Giannitsa at Northern Greece.
Shallow Water Propagation and Surface Reverberation Modeling
2014-07-29
term goals were to 1. exploit measurements of breaking wave noise and photographic images of whitecaps to infer bubble cloud populations at the sea ...surface reverberation in wind-driven seas , an additional objective has been to study the role of sub-surface bubbles on the attenuation and scattering of...acoustic signals, including determining methods for quantifying bubble populations with video footage of the sea surface and developing models of
An Improved MUSIC Model for Gibbsite Surfaces
Energy Technology Data Exchange (ETDEWEB)
Mitchell, Scott C.; Bickmore, Barry R.; Tadanier, Christopher J.; Rosso, Kevin M.
2004-06-01
Here we use gibbsite as a model system with which to test a recently published, bond-valence method for predicting intrinsic pKa values for surface functional groups on oxides. At issue is whether the method is adequate when valence parameters for the functional groups are derived from ab initio structure optimization of surfaces terminated by vacuum. If not, ab initio molecular dynamics (AIMD) simulations of solvated surfaces (which are much more computationally expensive) will have to be used. To do this, we had to evaluate extant gibbsite potentiometric titration data that where some estimate of edge and basal surface area was available. Applying BET and recently developed atomic force microscopy methods, we found that most of these data sets were flawed, in that their surface area estimates were probably wrong. Similarly, there may have been problems with many of the titration procedures. However, one data set was adequate on both counts, and we applied our method of surface pKa int prediction to fitting a MUSIC model to this data with considerable success—several features of the titration data were predicted well. However, the model fit was certainly not perfect, and we experienced some difficulties optimizing highly charged, vacuum-terminated surfaces. Therefore, we conclude that we probably need to do AIMD simulations of solvated surfaces to adequately predict intrinsic pKa values for surface functional groups.
Structured analysis and modeling of complex systems
Strome, David R.; Dalrymple, Mathieu A.
1992-01-01
The Aircrew Evaluation Sustained Operations Performance (AESOP) facility at Brooks AFB, Texas, combines the realism of an operational environment with the control of a research laboratory. In recent studies we collected extensive data from the Airborne Warning and Control Systems (AWACS) Weapons Directors subjected to high and low workload Defensive Counter Air Scenarios. A critical and complex task in this environment involves committing a friendly fighter against a hostile fighter. Structured Analysis and Design techniques and computer modeling systems were applied to this task as tools for analyzing subject performance and workload. This technology is being transferred to the Man-Systems Division of NASA Johnson Space Center for application to complex mission related tasks, such as manipulating the Shuttle grappler arm.
Superelement Verification in Complex Structural Models
Directory of Open Access Journals (Sweden)
B. Dupont
2008-01-01
Full Text Available The objective of this article is to propose decision indicators to guide the analyst in the optimal definition of an ensemble of superelements in a complex structural assembly. These indicators are constructed based on comparisons between the unreduced physical model and the approximate solution provided by a nominally reduced superelement model. First, the low contribution substructure slave modes are filtered. Then, the minimum dynamical residual expansion is used to localize the superelements which are the most responsible for the response prediction errors. Moreover, it is shown that static residual vectors, which are a natural result of these calculations, can be included to represent the contribution of important truncated slave modes and consequently correct the deficient superelements. The proposed methodology is illustrated on a subassembly of an aeroengine model.
Developing an Empirical Model for Jet-Surface Interaction Noise
Brown, Clifford A.
2014-01-01
The process of developing an empirical model for jet-surface interaction noise is described and the resulting model evaluated. Jet-surface interaction noise is generated when the high-speed engine exhaust from modern tightly integrated or conventional high-bypass ratio engine aircraft strikes or flows over the airframe surfaces. An empirical model based on an existing experimental database is developed for use in preliminary design system level studies where computation speed and range of configurations is valued over absolute accuracy to select the most promising (or eliminate the worst) possible designs. The model developed assumes that the jet-surface interaction noise spectra can be separated from the jet mixing noise and described as a parabolic function with three coefficients: peak amplitude, spectral width, and peak frequency. These coefficients are fit to functions of surface length and distance from the jet lipline to form a characteristic spectra which is then adjusted for changes in jet velocity and/or observer angle using scaling laws from published theoretical and experimental work. The resulting model is then evaluated for its ability to reproduce the characteristic spectra and then for reproducing spectra measured at other jet velocities and observer angles; successes and limitations are discussed considering the complexity of the jet-surface interaction noise versus the desire for a model that is simple to implement and quick to execute.
The XXZ Heisenberg model on random surfaces
Energy Technology Data Exchange (ETDEWEB)
Ambjørn, J., E-mail: ambjorn@nbi.dk [The Niels Bohr Institute, Copenhagen University, Blegdamsvej 17, DK-2100 Copenhagen (Denmark); Institute for Mathematics, Astrophysics and Particle Physics (IMAPP), Radbaud University Nijmegen, Heyendaalseweg 135, 6525 AJ, Nijmegen (Netherlands); Sedrakyan, A., E-mail: sedrak@nbi.dk [The Niels Bohr Institute, Copenhagen University, Blegdamsvej 17, DK-2100 Copenhagen (Denmark); Yerevan Physics Institute, Br. Alikhanyan str. 2, Yerevan-36 (Armenia)
2013-09-21
We consider integrable models, or in general any model defined by an R-matrix, on random surfaces, which are discretized using random Manhattan lattices. The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. They can also be associated with the random graphs of multiparticle scattering nodes. As an example we formulate a random matrix model where the partition function reproduces the annealed average of the XXZ Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.
The XXZ Heisenberg model on random surfaces
Ambjorn, J
2013-01-01
We consider integrable models, or in general any model defined by an $R$-matrix, on random surfaces, which are discretized using random Manhattan lattices. The set of random Manhattan lattices is defined as the set dual to the lattice random surfaces embedded on a regular d-dimensional lattice. They can also be associated with the random graphs of multiparticle scattering nodes. As an example we formulate a random matrix model where the partition function reproduces the annealed average of the XXZ Heisenberg model over all random Manhattan lattices. A technique is presented which reduces the random matrix integration in partition function to an integration over their eigenvalues.
Modeling the human prothrombinase complex components
Orban, Tivadar
Thrombin generation is the culminating stage of the blood coagulation process. Thrombin is obtained from prothrombin (the substrate) in a reaction catalyzed by the prothrombinase complex (the enzyme). The prothrombinase complex is composed of factor Xa (the enzyme), factor Va (the cofactor) associated in the presence of calcium ions on a negatively charged cell membrane. Factor Xa, alone, can activate prothrombin to thrombin; however, the rate of conversion is not physiologically relevant for survival. Incorporation of factor Va into prothrombinase accelerates the rate of prothrombinase activity by 300,000-fold, and provides the physiological pathway of thrombin generation. The long-term goal of the current proposal is to provide the necessary support for the advancing of studies to design potential drug candidates that may be used to avoid development of deep venous thrombosis in high-risk patients. The short-term goals of the present proposal are to (1) to propose a model of a mixed asymmetric phospholipid bilayer, (2) expand the incomplete model of human coagulation factor Va and study its interaction with the phospholipid bilayer, (3) to create a homology model of prothrombin (4) to study the dynamics of interaction between prothrombin and the phospholipid bilayer.
DEFF Research Database (Denmark)
Barini, Emanuele Modesto; Tosello, Guido; De Chiffre, Leonardo
2010-01-01
The paper describes a study concerning point-by-point sampling of complex surfaces using tactile CMMs. A four factor, two level completely randomized factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone......, combined in a single assembly. An investigation into the source and effects of different uncertainty contributors during this complex surface measurement was carried out. The factors involved were machine. probe, operator, and procedure dependent. The results obtained from the experiments were analysed...
Modeling surface imperfections in thin films and nanostructured surfaces
Hansen, P.-E.; Madsen, J. S.; Jensen, S. A.; Madsen, M. H.; Karamehmedovic, M.
2017-06-01
Accurate scatterometry and ellipsometry characterization of non-perfect thin films and nanostructured surfaces are challenging. Imperfections like surface roughness make the associated modelling and inverse problem solution difficult due to the lack of knowledge about the imperfection on the surface. Combining measurement data from several instruments increases the knowledge of non-perfect surfaces. In this paper we investigate how to incorporate this knowledge of surface imperfection into inverse methods used in scatterometry and ellipsometry using the Rigorous Coupled Wave Analysis. Three classes of imperfections are examined. The imperfections are introduced as periodic structures with a super cell periods ten times larger than the simple grating period. Two classes of imperfections concern the grating and one class concern the substrate. It is shown that imperfections of a few nanometers can severely change the reflective response on silicon gratings. Inverse scatterometry analyses of gratings with imperfection using simulated data with white noise have been performed. The results show that scatterometry is a robust technology that is able to characterize grating imperfections provided that the imperfection class is known.
Directory of Open Access Journals (Sweden)
Krishnamoorthy Arumugam
2014-04-01
Full Text Available Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the
Modeling and simulation of surface roughness
Energy Technology Data Exchange (ETDEWEB)
Patrikar, Rajendra M
2004-04-30
With the technology advancement, electronic devices are miniaturized at every development node. Physical parameters such as microscopic roughness are affecting these devices because surface to volume ratio is increasing rapidly. On all the real surfaces microscopic roughness appears, which affects many electronic properties of the material, which in turn decides the yield and reliability of the devices. Different type of parameters and simulation methods are used to describe the surface roughness. Classically surface roughness was modeled by methods such as power series and Fast Fourier Transform (FFT). Limitations of this methods lead to use the concept of self-similar fractals to model the rough surface through Mandelbrot-Weierstrass function. It is difficult to express surface roughness as a function of process parameters in the form of analytical functions. Method based on neural networks has been used to model these surfaces to map the process parameters to roughness parameters. Finally, change in electrical parameters such as capacitance, resistance and noise due to surface roughness has been computed by numerical methods.
Integrated Surface/subsurface flow modeling in PFLOTRAN
Energy Technology Data Exchange (ETDEWEB)
Painter, Scott L [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2016-10-01
Understanding soil water, groundwater, and shallow surface water dynamics as an integrated hydrological system is critical for understanding the Earth’s critical zone, the thin outer layer at our planet’s surface where vegetation, soil, rock, and gases interact to regulate the environment. Computational tools that take this view of soil moisture and shallow surface flows as a single integrated system are typically referred to as integrated surface/subsurface hydrology models. We extend the open-source, highly parallel, subsurface flow and reactive transport simulator PFLOTRAN to accommodate surface flows. In contrast to most previous implementations, we do not represent a distinct surface system. Instead, the vertical gradient in hydraulic head at the land surface is neglected, which allows the surface flow system to be eliminated and incorporated directly into the subsurface system. This tight coupling approach leads to a robust capability and also greatly simplifies implementation in existing subsurface simulators such as PFLOTRAN. Successful comparisons to independent numerical solutions build confidence in the approximation and implementation. Example simulations of the Walker Branch and East Fork Poplar Creek watersheds near Oak Ridge, Tennessee demonstrate the robustness of the approach in geometrically complex applications. The lack of a robust integrated surface/subsurface hydrology capability had been a barrier to PFLOTRAN’s use in critical zone studies. This work addresses that capability gap, thus enabling PFLOTRAN as a community platform for building integrated models of the critical zone.
Chaos from simple models to complex systems
Cencini, Massimo; Vulpiani, Angelo
2010-01-01
Chaos: from simple models to complex systems aims to guide science and engineering students through chaos and nonlinear dynamics from classical examples to the most recent fields of research. The first part, intended for undergraduate and graduate students, is a gentle and self-contained introduction to the concepts and main tools for the characterization of deterministic chaotic systems, with emphasis to statistical approaches. The second part can be used as a reference by researchers as it focuses on more advanced topics including the characterization of chaos with tools of information theor
On Complexity of the Quantum Ising Model
Bravyi, Sergey; Hastings, Matthew
2017-01-01
We study complexity of several problems related to the Transverse field Ising Model (TIM). First, we consider the problem of estimating the ground state energy known as the Local Hamiltonian Problem (LHP). It is shown that the LHP for TIM on degree-3 graphs is equivalent modulo polynomial reductions to the LHP for general k-local `stoquastic' Hamiltonians with any constant {k ≥ 2}. This result implies that estimating the ground state energy of TIM on degree-3 graphs is a complete problem for the complexity class {StoqMA} —an extension of the classical class {MA}. As a corollary, we complete the complexity classification of 2-local Hamiltonians with a fixed set of interactions proposed recently by Cubitt and Montanaro. Secondly, we study quantum annealing algorithms for finding ground states of classical spin Hamiltonians associated with hard optimization problems. We prove that the quantum annealing with TIM Hamiltonians is equivalent modulo polynomial reductions to the quantum annealing with a certain subclass of k-local stoquastic Hamiltonians. This subclass includes all Hamiltonians representable as a sum of a k-local diagonal Hamiltonian and a 2-local stoquastic Hamiltonian.
Foundations of elastoplasticity subloading surface model
Hashiguchi, Koichi
2017-01-01
This book is the standard text book of elastoplasticity in which the elastoplasticity theory is comprehensively described from the conventional theory for the monotonic loading to the unconventional theory for the cyclic loading behavior. Explanations of vector-tensor analysis and continuum mechanics are provided first as a foundation for elastoplasticity theory, covering various strain and stress measures and their rates with their objectivities. Elastoplasticity has been highly developed by the creation and formulation of the subloading surface model which is the unified fundamental law for irreversible mechanical phenomena in solids. The assumption that the interior of the yield surface is an elastic domain is excluded in order to describe the plastic strain rate due to the rate of stress inside the yield surface in this model aiming at the prediction of cyclic loading behavior, although the yield surface enclosing the elastic domain is assumed in all the elastoplastic models other than the subloading surf...
Uncertainty and Sensitivity in Surface Dynamics Modeling
Kettner, Albert J.; Syvitski, James P. M.
2016-05-01
Papers for this special issue on 'Uncertainty and Sensitivity in Surface Dynamics Modeling' heralds from papers submitted after the 2014 annual meeting of the Community Surface Dynamics Modeling System or CSDMS. CSDMS facilitates a diverse community of experts (now in 68 countries) that collectively investigate the Earth's surface-the dynamic interface between lithosphere, hydrosphere, cryosphere, and atmosphere, by promoting, developing, supporting and disseminating integrated open source software modules. By organizing more than 1500 researchers, CSDMS has the privilege of identifying community strengths and weaknesses in the practice of software development. We recognize, for example, that progress has been slow on identifying and quantifying uncertainty and sensitivity in numerical modeling of earth's surface dynamics. This special issue is meant to raise awareness for these important subjects and highlight state-of-the-art progress.
Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis
Energy Technology Data Exchange (ETDEWEB)
Marks, T.J.
1990-02-01
The goal of our program is to define those modes of interaction that take place between organometallic molecules and inorganic surfaces and, ultimately, to correlate various molecule-surface structures with catalytic properties.
Extension of association models to complex chemicals
DEFF Research Database (Denmark)
Avlund, Ane Søgaard
Summary of “Extension of association models to complex chemicals”. Ph.D. thesis by Ane Søgaard Avlund The subject of this thesis is application of SAFT type equations of state (EoS). Accurate and predictive thermodynamic models are important in many industries including the petroleum industry....... The SAFT EoS was developed 20 years ago, and a large number of papers on the subject has been published since, but many issues still remain unsolved. These issues are both theoretical and practical. The SAFT theory does not account for intramolecular association, it can only treat flexible chains, and does...... not account for steric self-hindrance for tree-like structures. An important practical problem is how to obtain optimal and consistent parameters. Moreover, multifunctional associating molecules represent a special challenge. In this work two equations of state using the SAFT theory for association are used...
Precalibrating an intermediate complexity climate model
Energy Technology Data Exchange (ETDEWEB)
Edwards, Neil R. [The Open University, Earth and Environmental Sciences, Milton Keynes (United Kingdom); Cameron, David [Centre for Ecology and Hydrology, Edinburgh (United Kingdom); Rougier, Jonathan [University of Bristol, Department of Mathematics, Bristol (United Kingdom)
2011-10-15
Credible climate predictions require a rational quantification of uncertainty, but full Bayesian calibration requires detailed estimates of prior probability distributions and covariances, which are difficult to obtain in practice. We describe a simplified procedure, termed precalibration, which provides an approximate quantification of uncertainty in climate prediction, and requires only that uncontroversially implausible values of certain inputs and outputs are identified. The method is applied to intermediate-complexity model simulations of the Atlantic meridional overturning circulation (AMOC) and confirms the existence of a cliff-edge catastrophe in freshwater-forcing input space. When uncertainty in 14 further parameters is taken into account, an implausible, AMOC-off, region remains as a robust feature of the model dynamics, but its location is found to depend strongly on values of the other parameters. (orig.)
A TECHNIQUE OF DIGITAL SURFACE MODEL GENERATION
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
It is usually a time-consuming process to real-time set up 3D digital surface mo del(DSM) of an object with complex sur face.On the basis of the architectural survey proje ct of“Chilin Nunnery Reconstruction",this paper investigates an easy and feasi ble way,that is,on project site,applying digital close range photogrammetry an d CAD technique to establish the DSM for simulating ancient architectures with c omplex surface.The method has been proved very effective in practice.
Interactive Visualizations of Complex Seismic Data and Models
Chai, C.; Ammon, C. J.; Maceira, M.; Herrmann, R. B.
2016-12-01
The volume and complexity of seismic data and models have increased dramatically thanks to dense seismic station deployments and advances in data modeling and processing. Seismic observations such as receiver functions and surface-wave dispersion are multidimensional: latitude, longitude, time, amplitude and latitude, longitude, period, and velocity. Three-dimensional seismic velocity models are characterized with three spatial dimensions and one additional dimension for the speed. In these circumstances, exploring the data and models and assessing the data fits is a challenge. A few professional packages are available to visualize these complex data and models. However, most of these packages rely on expensive commercial software or require a substantial time investment to master, and even when that effort is complete, communicating the results to others remains a problem. A traditional approach during the model interpretation stage is to examine data fits and model features using a large number of static displays. Publications include a few key slices or cross-sections of these high-dimensional data, but this prevents others from directly exploring the model and corresponding data fits. In this presentation, we share interactive visualization examples of complex seismic data and models that are based on open-source tools and are easy to implement. Model and data are linked in an intuitive and informative web-browser based display that can be used to explore the model and the features in the data that influence various aspects of the model. We encode the model and data into HTML files and present high-dimensional information using two approaches. The first uses a Python package to pack both data and interactive plots in a single file. The second approach uses JavaScript, CSS, and HTML to build a dynamic webpage for seismic data visualization. The tools have proven useful and led to deeper insight into 3D seismic models and the data that were used to construct them
Computer Modelling of 3D Geological Surface
Kodge, B G
2011-01-01
The geological surveying presently uses methods and tools for the computer modeling of 3D-structures of the geographical subsurface and geotechnical characterization as well as the application of geoinformation systems for management and analysis of spatial data, and their cartographic presentation. The objectives of this paper are to present a 3D geological surface model of Latur district in Maharashtra state of India. This study is undertaken through the several processes which are discussed in this paper to generate and visualize the automated 3D geological surface model of a projected area.
Delineating parameter unidentifiabilities in complex models
Raman, Dhruva V.; Anderson, James; Papachristodoulou, Antonis
2017-03-01
Scientists use mathematical modeling as a tool for understanding and predicting the properties of complex physical systems. In highly parametrized models there often exist relationships between parameters over which model predictions are identical, or nearly identical. These are known as structural or practical unidentifiabilities, respectively. They are hard to diagnose and make reliable parameter estimation from data impossible. They furthermore imply the existence of an underlying model simplification. We describe a scalable method for detecting unidentifiabilities, as well as the functional relations defining them, for generic models. This allows for model simplification, and appreciation of which parameters (or functions thereof) cannot be estimated from data. Our algorithm can identify features such as redundant mechanisms and fast time-scale subsystems, as well as the regimes in parameter space over which such approximations are valid. We base our algorithm on a quantification of regional parametric sensitivity that we call `multiscale sloppiness'. Traditionally, the link between parametric sensitivity and the conditioning of the parameter estimation problem is made locally, through the Fisher information matrix. This is valid in the regime of infinitesimal measurement uncertainty. We demonstrate the duality between multiscale sloppiness and the geometry of confidence regions surrounding parameter estimates made where measurement uncertainty is non-negligible. Further theoretical relationships are provided linking multiscale sloppiness to the likelihood-ratio test. From this, we show that a local sensitivity analysis (as typically done) is insufficient for determining the reliability of parameter estimation, even with simple (non)linear systems. Our algorithm can provide a tractable alternative. We finally apply our methods to a large-scale, benchmark systems biology model of necrosis factor (NF)-κ B , uncovering unidentifiabilities.
Zhang, Chi; Liu, Xiandong; Lu, Xiancai; He, Mengjia; Jan Meijer, Evert; Wang, Rucheng
2017-04-01
Aiming at an atomistic mechanism of heavy metal cation complexing on clay surfaces, we carried out systematic first principles molecular dynamics (FPMD) simulations to investigate the structures, free energies and acidity constants of Ni(II) complexes formed on edge surfaces of 2:1 phyllosilicates. Three representative complexes were studied, including monodentate complex on the tbnd SiO site, bidentate complex on the tbnd Al(OH)2 site, and tetradentate complex on the octahedral vacancy where Ni(II) fits well into the lattice. The complexes structures were characterized in detail. Computed free energy values indicate that the tetradentate complex is significantly more stable than the other two. The calculated acidity constants indicate that the tetradentate complex can get deprotonated (pKa = 8.4) at the ambient conditions whereas the other two hardly deprotonate due to extremely high pKa values. By comparing with the 2 Site Protolysis Non Electrostatic Surface Complexation and Cation Exchange (2SPNE SC/CE) model, the vacant site has been assigned to the strong site and the other two to the weak site, respectively. Thus a link has been built between atomistic simulations and macroscopic experiments and it is deduced that this should also apply to other heavy metal cations based on additional simulations of Co(II) and Cu(II) and previous simulations of Fe(II) and Cd(II)). This study forms a physical basis for understanding the transport and fixation of heavy metal elements in many geologic environments.
Kim, Yanghee; Lee, Hyunjung; Dutta, Prabir K; Das, Amitava
2003-06-30
Employing the strategy of quaternization of the 2,2' N atoms of the conjugated bipyridine ligand 1,4-bis[2-(4'-methyl-2,2'-bipyrid-4-yl)ethenyl]benzene (L), a polypyridyl complex of ruthenium(II) was tethered on the surface of zeolite Y. Electrochemical and spectroscopic properties of the complex suggest that, upon visible photoexcitation of the MLCT band, the electron is localized on the conjugated ligand rather than the bipyridines. Electron transfer from the surface complex to bipyridinium ions (methyl viologen) within the zeolite was observed. Visible light photolysis of the ruthenium-zeolite solid ion-exchanged with diquat and suspended in a propyl viologen sulfonate solution led to permanent formation of the blue propyl viologen sulfonate radical ion in solution. The model that is proposed involves intrazeolitic charge transfer to ion-exchanged diquat followed by interfacial (zeolite to solution) electron transfer to propyl viologen sulfonate in solution. Because of the slow intramolecular back-electron-transfer reaction and the forward electron propagation via the ion-exchanged diquat, Ru(III) is formed. This Ru(III) complex formed on the zeolite is proposed to react rapidly with water in the presence of light, followed by reaction with the propyl viologen sulfonate, to form pyridones and regeneration of Ru(II), which then continues the photochemical process.
Using Perspective to Model Complex Processes
Energy Technology Data Exchange (ETDEWEB)
Kelsey, R.L.; Bisset, K.R.
1999-04-04
The notion of perspective, when supported in an object-based knowledge representation, can facilitate better abstractions of reality for modeling and simulation. The object modeling of complex physical and chemical processes is made more difficult in part due to the poor abstractions of state and phase changes available in these models. The notion of perspective can be used to create different views to represent the different states of matter in a process. These techniques can lead to a more understandable model. Additionally, the ability to record the progress of a process from start to finish is problematic. It is desirable to have a historic record of the entire process, not just the end result of the process. A historic record should facilitate backtracking and re-start of a process at different points in time. The same representation structures and techniques can be used to create a sequence of process markers to represent a historic record. By using perspective, the sequence of markers can have multiple and varying views tailored for a particular user's context of interest.
Liquid surface model for carbon nanotube energetics
DEFF Research Database (Denmark)
Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.
2008-01-01
In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... are known. The parameters of the liquid surface model and its potential applications are discussed. The model has been suggested for open end and capped nanotubes. The influence of the catalytic nanoparticle, atop which nanotubes grow, on the nanotube stability is also discussed. The suggested model gives...... an important insight in the energetics and stability of nanotubes of different chirality and might be important for the understanding of nanotube growth process. For the computations we use empirical Brenner and Tersoff potentials and discuss their applicability to the study of carbon nanotubes. From...
On hydrological model complexity, its geometrical interpretations and prediction uncertainty
Arkesteijn, E.C.M.M.; Pande, S.
2013-01-01
Knowledge of hydrological model complexity can aid selection of an optimal prediction model out of a set of available models. Optimal model selection is formalized as selection of the least complex model out of a subset of models that have lower empirical risk. This may be considered equivalent to
Land-surface modelling in hydrological perspective
DEFF Research Database (Denmark)
Overgaard, Jesper; Rosbjerg, Dan; Butts, M.B.
2006-01-01
The purpose of this paper is to provide a review of the different types of energy-based land-surface models (LSMs) and discuss some of the new possibilities that will arise when energy-based LSMs are combined with distributed hydrological modelling. We choose to focus on energy-based approaches, ......, and the difficulties inherent in various evaluation procedures are presented. Finally, the dynamic coupling of hydrological and atmospheric models is explored, and the perspectives of such efforts are discussed....
Liquid surface model for carbon nanotube energetics
DEFF Research Database (Denmark)
Solov'yov, Ilia; Mathew, Maneesh; Solov'yov, Andrey V.
2008-01-01
In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrary chirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error less than 1% once its chirality and the total number of atoms...... the calculated energies we determine the elastic properties of the single-wall carbon nanotubes (Young modulus, curvature constant) and perform a comparison with available experimental measurements and earlier theoretical predictions....
Land-surface modelling in hydrological perspective
DEFF Research Database (Denmark)
Overgaard, Jesper; Rosbjerg, Dan; Butts, M.B.
2006-01-01
The purpose of this paper is to provide a review of the different types of energy-based land-surface models (LSMs) and discuss some of the new possibilities that will arise when energy-based LSMs are combined with distributed hydrological modelling. We choose to focus on energy-based approaches......, and the difficulties inherent in various evaluation procedures are presented. Finally, the dynamic coupling of hydrological and atmospheric models is explored, and the perspectives of such efforts are discussed....
Asselin, Pierre; Jabri, Atef; Potapov, Alexey; Loreau, Jérome; van der Avoird, Ad
2017-06-01
Taking advantage of our sensitive laser spectrometer coupled to a pulsed slit jet, we recorded near the νb{2} vibration a series of rovibrational transitions of the NH_3-Ar van der Waals (vdW) complex. These transitions involve in the ground vibrational state several internal rotor states corresponding to the ortho{NH_3} and para{NH_3} spin modifications of the complex. They are labeled by Σ_{a}(j,k), Σ_{s}(j,k), Π_{a}(j,k) and Π_{s}(j,k) where Σ(K=0) and Π(K=1) indicate the projection K of the total rotational angular momentum J on the vdW axis, the superscripts s and a designate a symmetric or antisymmetric NH_3 inversion wave function, and j, k quantum numbers indicate the correlation between the internal-rotor state of the complex and the j, k rotational state of the free NH_3 monomer. Five bands have been identified, only one of which was partly observed before. They include transitions starting from the Σ_{a}(j=0 or j=1) state without any internal angular momentum, consequently they can be assigned from the band contour of a linear-molecule-like K=0, ΔJ=1 transition. The energies and splittings of the rovibrational levels of the νb{2}=1←0 spectrum derived from the analysis of the Π_{s}, Σ_{s}(j=1)← Σ_{a}(j=0), k=0 bands and mostly of the Σ_{s}, Π_{s} and Σ_{a}(j=1)←Σ_{a}(j=1), k=1 bands bring relevant information about the νb{2} dependence of the NH_3-Ar interaction, the rovibrational dynamics of the NH_3-Ar complex and provide a sensitive test of a recently developed 4D potential energy surface that includes explicitly its dependence on the umbrella motion. P. Asselin, Y. Berger, T. R. Huet, R. Motiyenko, L. Margulès, R. J. Hendricks, M. R. Tarbutt, S. Tokunaga, B. Darquié, PCCP 19, 4576 (2017), G. T. Fraser, A.S. Pine and W. A. Kreiner, J. Chem. Phys. 94, 7061 (1991). J. Loreau, J. Liévin, Y. Scribano and A. van der Avoird, J. Chem. Phys. 141, 224303 (2014).
Energy Technology Data Exchange (ETDEWEB)
Polly, R.; Schimmelpfennig, B.; Rabung, T.; Kupcik, T.; Klenze, R.; Geckeis, H. [Karlsruher Institut fuer Technologie (KIT), Karlsruhe (Germany). Inst. fuer Nukleare Entsorgung (INE); Floersheimer, M. [Hochschule RheinMain, Ruesselsheim (Germany). Fachbereich Ingenieurwissenschaften
2013-11-01
Sorption plays a major role in the safety assessment of nuclear waste disposal. In the present theoretical study we focused on understanding the interaction of trivalent lanthanides and actinides (La{sup 3+}, Eu{sup 3+} and Cm{sup 3+}) with the corundum (110) surface. Optimization of the structures were carried out using density functional theory with different basis sets. Additionally, Moeller-Plesset perturbation theory of second order was used for single point energy calculations. We studied the structure of different inner-sphere complexes depending on the surface deprotonation and the number of water molecules in the first coordination shell. The most likely structure of the inner-sphere complex (tri- or tetradentate) was predicted. For the calculations we used a cluster model for the surface. By deprotonating the cluster a chemical environment at elevated pH values was mimicked. Our calculations predict the highest stability for a tetradentate inner-sphere surface complexes with five water molecules remaining in the first coordination sphere of the metal ions. The formation of the inner-sphere complexes is favored when a coordination takes place with at most one deprotonated surface aluminol group located beneath the inner-sphere complex. The mutual interaction between sorbing metal ions at the surface is studied as well. The minimal possible distance between two inner-sphere sorbed metal ions at the surface was determined to be 530 pm. (orig.)
Jankowski, Piotr; Ziółkowski, Marcin
2008-01-21
The method proposed earlier for the generation of the full-dimensional energy surface for van der Waals complexes [P. Jankowski, J. Chem. Phys. 121, 1655 (2004)] is used to obtain a fulldimensional dipole moment surface for the atom-diatom complex in calculations based on the coupled-cluster with single, double, and noniterative triple excitation approach and the aug-cc-pVQZ basis sets. This surface has been employed to calculate transition intensities of the infrared spectra of Ar-HF. Special attention has been paid to study the problem of relative intensities of the different bands which have not been properly predicted within the long-range models of the dipole moment [A. E. Thornley and J. M. Hutson, J. Chem. Phys. 101, 5578 (1994)]. The intensities calculated with the present dipole moment surface agree very well with the experimental data, which indicate that the short-range interactions significantly affect the dipole moment surface and the calculated intensities. To investigate the role of the accuracy of the dipole moment surface on infrared transition intensities in atom-diatom complexes, four models of increasing complexity are studied. Their performance is shown to strongly depend on the region of the interaction energy surface probed by the initial and final states of the individual transitions.
Advanced microwave forward model for the land surface data assimilation
Park, Chang-Hwan; Pause, Marion; Gayler, Sebastian; Wollschlaeger, Ute; Jackson, Thomas J.; LeDrew, Ellsworth; Behrendt, Andreas; Wulfmeyer, Volker
2015-04-01
From local to global scales, microwave remote-sensing techniques can provide temporally and spatially highly resolved observations of land surface properties including soil moisture and temperature as well as the state of vegetation. These variables are critical for agricultural productivity and water resource management. Furthermore, having accurate information of these variables allows us to improve the performances of numerical weather forecasts and climate prediction models. However, it is challenging to translate a measured brightness temperature into the multiple land surface properties because of the inherent inversion problem. In this study, we introduce a novel forward model for microwave remote sensing to resolve this inversion problem and to close the gap between land surface modeling and observations. It is composed of the Noah-MP land surface model as well as new models for the dielectric mixing and the radiative transfer. For developing a realistic forward operator, the land surface model must simulate soil and vegetation processes properly. The Noah-MP land surface model provides an excellent starting point because it contains already a sophisticated soil texture and land cover data set. Soil moisture transport is derived using the Richards equation in combination with a set of soil hydraulic parameters. Vegetation properties are considered using several photosynthesis models with different complexity. The energy balance is closed for the top soil and the vegetation layers. The energy flux becomes more realistic due to including not only the volumetric ratio of land surface properties but also their surface fraction as sub-grid scale information (semitile approach). Dielectric constant is the fundamental link to quantify the land surface properties. Our physical based new dielectric-mixing model is superior to previous calibration and semi-empirical approaches. Furthermore, owing to the consideration of the oversaturated surface dielectric behaviour
Ants (Formicidae): models for social complexity.
Smith, Chris R; Dolezal, Adam; Eliyahu, Dorit; Holbrook, C Tate; Gadau, Jürgen
2009-07-01
The family Formicidae (ants) is composed of more than 12,000 described species that vary greatly in size, morphology, behavior, life history, ecology, and social organization. Ants occur in most terrestrial habitats and are the dominant animals in many of them. They have been used as models to address fundamental questions in ecology, evolution, behavior, and development. The literature on ants is extensive, and the natural history of many species is known in detail. Phylogenetic relationships for the family, as well as within many subfamilies, are known, enabling comparative studies. Their ease of sampling and ecological variation makes them attractive for studying populations and questions relating to communities. Their sociality and variation in social organization have contributed greatly to an understanding of complex systems, division of labor, and chemical communication. Ants occur in colonies composed of tens to millions of individuals that vary greatly in morphology, physiology, and behavior; this variation has been used to address proximate and ultimate mechanisms generating phenotypic plasticity. Relatedness asymmetries within colonies have been fundamental to the formulation and empirical testing of kin and group selection theories. Genomic resources have been developed for some species, and a whole-genome sequence for several species is likely to follow in the near future; comparative genomics in ants should provide new insights into the evolution of complexity and sociogenomics. Future studies using ants should help establish a more comprehensive understanding of social life, from molecules to colonies.
Modelling tidal influence on sea breezes with models of different complexity
Directory of Open Access Journals (Sweden)
Jana Fischereit
2016-09-01
Full Text Available Tides influence both the formation and development of sea breezes. The aim of this study is to investigate the tidal influence to decide which model complexity is needed to reproduce the main influence of tides in a numerical model of coastal meteorology. Two processes are considered: (a the influence of tides on sea breezes through the effect of tidal currents on the surface wind and (b the thermal influence through the flooding and drying of mudflats in the intertidal area. The processes are considered separately by representing the ocean in the non-hydrostatic mesoscale atmosphere model METRAS with different complexity, ranging from a homogeneous stationary surface to a shallow-water model coupled to METRAS with a two-way exchange of momentum. The model system is applied in a case study to the German Bight, where large mudflats exist at low tide.The results show that the main influence of tides originates from a change in the mudflat heat budget through flooding and drying. The influence of tidal currents on the surface wind is small. Therefore, we conclude that no coupled atmosphere-ocean model is needed to reproduce the main influence of tides on sea breezes in a numerical model. Instead, we suggest to use an atmosphere model which simulates the change of surface cover in the intertidal area and includes a realistic spatial sea surface temperature distribution. For this it is essential to simulate the change in surface cover with the correct timing because the results show that the atmosphere reacts very sensitively to that change.
An efficient algorithm for corona simulation with complex chemical models
Villa, Andrea; Barbieri, Luca; Gondola, Marco; Leon-Garzon, Andres R.; Malgesini, Roberto
2017-05-01
The simulation of cold plasma discharges is a leading field of applied sciences with many applications ranging from pollutant control to surface treatment. Many of these applications call for the development of novel numerical techniques to implement fully three-dimensional corona solvers that can utilize complex and physically detailed chemical databases. This is a challenging task since it multiplies the difficulties inherent to a three-dimensional approach by the complexity of databases comprising tens of chemical species and hundreds of reactions. In this paper a novel approach, capable of reducing significantly the computational burden, is developed. The proposed method is based on a proper time stepping algorithm capable of decomposing the original problem into simpler ones: each of them has then been tackled with either finite element, finite volume or ordinary differential equations solvers. This last solver deals with the chemical model and its efficient implementation is one of the main contributions of this work.
Singha, Somdutta; Sarkar, Ujjaini; Luharuka, Pallavi
2013-03-01
Cr(VI) is present in the aqueous medium as chromate (CrO4(2-)) and bi-chromate (HCrO4(-)). 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 HNO3, HCl and HF. The Brunauer, Emmett and Teller surface areas of FAC-HCl (693.5m(2)/g), FAC-HNO3 (648.8m(2)/g) and FAC-HF (726.2m(2)/g) are comparable to the GAC (777.7m(2)/g). But, the adsorption capacity of each of the FAC-HNO3, 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 CrO4(2-) and HCrO4(-) present. Surface complex formation is maximized in the order FAC-HNO3>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-HNO3. This result demonstrates that the functionalization of the GAC by acid treatments would increase the diffusion rate, predominantly with a boundary layer diffusion effect. Copyright © 2013 Elsevier B.V. All rights reserved.
Modeling of Droplet Evaporation on Superhydrophobic Surfaces.
Fernandes, Heitor C M; Vainstein, Mendeli H; Brito, Carolina
2015-07-14
When a drop of water is placed on a rough surface, there are two possible extreme regimes of wetting: the one called Cassie-Baxter (CB) with air pockets trapped underneath the droplet and the one called the Wenzel (W) state characterized by the homogeneous wetting of the surface. A way to investigate the transition between these two states is by means of evaporation experiments, in which the droplet starts in a CB state and, as its volume decreases, penetrates the surface's grooves, reaching a W state. Here we present a theoretical model based on the global interfacial energies for CB and W states that allows us to predict the thermodynamic wetting state of the droplet for a given volume and surface texture. We first analyze the influence of the surface geometric parameters on the droplet's final wetting state with constant volume and show that it depends strongly on the surface texture. We then vary the volume of the droplet, keeping the geometric surface parameters fixed to mimic evaporation and show that the drop experiences a transition from the CB to the W state when its volume reduces, as observed in experiments. To investigate the dependency of the wetting state on the initial state of the droplet, we implement a cellular Potts model in three dimensions. Simulations show very good agreement with theory when the initial state is W, but it disagrees when the droplet is initialized in a CB state, in accordance with previous observations which show that the CB state is metastable in many cases. Both simulations and the theoretical model can be modified to study other types of surfaces.
Deposition parameterizations for the Industrial Source Complex (ISC3) model
Energy Technology Data Exchange (ETDEWEB)
Wesely, Marvin L. [Argonne National Lab. (ANL), Argonne, IL (United States); Doskey, Paul V. [Argonne National Lab. (ANL), Argonne, IL (United States); Shannon, J. D. [Argonne National Lab. (ANL), Argonne, IL (United States)
2002-06-01
Improved algorithms have been developed to simulate the dry and wet deposition of hazardous air pollutants (HAPs) with the Industrial Source Complex version 3 (ISC3) model system. The dry deposition velocities (concentrations divided by downward flux at a specified height) of the gaseous HAPs are modeled with algorithms adapted from existing dry deposition modules. The dry deposition velocities are described in a conventional resistance scheme, for which micrometeorological formulas are applied to describe the aerodynamic resistances above the surface. Pathways to uptake at the ground and in vegetative canopies are depicted with several resistances that are affected by variations in air temperature, humidity, solar irradiance, and soil moisture. The role of soil moisture variations in affecting the uptake of gases through vegetative plant leaf stomata is assessed with the relative available soil moisture, which is estimated with a rudimentary budget of soil moisture content. Some of the procedures and equations are simplified to be commensurate with the type and extent of information on atmospheric and surface conditions available to the ISC3 model system user. For example, standardized land use types and seasonal categories provide sets of resistances to uptake by various components of the surface. To describe the dry deposition of the large number of gaseous organic HAPS, a new technique based on laboratory study results and theoretical considerations has been developed providing a means of evaluating the role of lipid solubility in uptake by the waxy outer cuticle of vegetative plant leaves.
Modeling Land Surface Phenology Using Earthlight
Henebry, G. M.
2005-12-01
Microwave radiometers have long been used in earth observation, but the coarse spatial resolution of the data has discouraged its use in investigations of the vegetated land surface. The Advanced Microwave Scanning Radiometer (AMSR-E) on the Aqua satellite acquires multifrequency observations twice daily (1:30 and 13:30). From these brightness temperatures come two data products relevant to land surface phenology: soil moisture and vegetation water content. Although the nominal spatial resolution of these products is coarse (25 km), the fine temporal sampling allows characterization of the diel variation in surface moisture as contained in the uppermost soil layer and bound in the vegetation canopy. The ephermal dynamics of surficial soil moisture are difficult to validate due to the scale discrepancy between the 625 sq km coverage of a single pixel and the sparse network of weather stations. In contrast, canopy dynamics are more readily validated using finer spatial resolution data products and/or ecoregionalizations. For sites in the North American Great Plains and Northern Eurasia dominated by herbaceous vegetation, I will present land surface phenologies modeled using emitted earthlight and compare them with land surface phenologies modeled using reflected sunlight. I will also explore whether some key climate modes have a significant effect on the microwave-retrieved land surface phenologies.
Functional Risk Modeling for Lunar Surface Systems
Thomson, Fraser; Mathias, Donovan; Go, Susie; Nejad, Hamed
2010-01-01
We introduce an approach to risk modeling that we call functional modeling , which we have developed to estimate the capabilities of a lunar base. The functional model tracks the availability of functions provided by systems, in addition to the operational state of those systems constituent strings. By tracking functions, we are able to identify cases where identical functions are provided by elements (rovers, habitats, etc.) that are connected together on the lunar surface. We credit functional diversity in those cases, and in doing so compute more realistic estimates of operational mode availabilities. The functional modeling approach yields more realistic estimates of the availability of the various operational modes provided to astronauts by the ensemble of surface elements included in a lunar base architecture. By tracking functional availability the effects of diverse backup, which often exists when two or more independent elements are connected together, is properly accounted for.
Phase-separation models for swimming enhancement in complex fluids
Man, Yi
2015-01-01
Swimming cells often have to self-propel through fluids displaying non-Newtonian rheology. While past theoretical work seems to indicate that stresses arising from complex fluids should systematically hinder low-Reynolds number locomotion, experimental observations suggest that locomotion enhancement is possible. In this paper we propose a physical mechanism for locomotion enhancement of microscopic swimmers in a complex fluid. It is based on the fact that micro-structured fluids will generically phase-separate near surfaces, leading to the presence of low-viscosity layers which promote slip and decrease viscous friction near the surface of the swimmer. We use two models to address the consequence of this phase separation: a nonzero apparent slip length for the fluid and then an explicit modeling of the change of viscosity in a thin layer near the swimmer. Considering two canonical setups for low-Reynolds number locomotion, namely the waving locomotion of a two-dimensional sheet and that of a three-dimensiona...
A RANGE BASED METHOD FOR COMPLEX FACADE MODELING
Directory of Open Access Journals (Sweden)
A. Adami
2012-09-01
Full Text Available 3d modelling of Architectural Heritage does not follow a very well-defined way, but it goes through different algorithms and digital form according to the shape complexity of the object, to the main goal of the representation and to the starting data. Even if the process starts from the same data, such as a pointcloud acquired by laser scanner, there are different possibilities to realize a digital model. In particular we can choose between two different attitudes: the mesh and the solid model. In the first case the complexity of architecture is represented by a dense net of triangular surfaces which approximates the real surface of the object. In the other -opposite- case the 3d digital model can be realized by the use of simple geometrical shapes, by the use of sweeping algorithm and the Boolean operations. Obviously these two models are not the same and each one is characterized by some peculiarities concerning the way of modelling (the choice of a particular triangulation algorithm or the quasi-automatic modelling by known shapes and the final results (a more detailed and complex mesh versus an approximate and more simple solid model. Usually the expected final representation and the possibility of publishing lead to one way or the other. In this paper we want to suggest a semiautomatic process to build 3d digital models of the facades of complex architecture to be used for example in city models or in other large scale representations. This way of modelling guarantees also to obtain small files to be published on the web or to be transmitted. The modelling procedure starts from laser scanner data which can be processed in the well known way. Usually more than one scan is necessary to describe a complex architecture and to avoid some shadows on the facades. These have to be registered in a single reference system by the use of targets which are surveyed by topography and then to be filtered in order to obtain a well controlled and
Modeling surface roughness scattering in metallic nanowires
Energy Technology Data Exchange (ETDEWEB)
Moors, Kristof, E-mail: kristof@itf.fys.kuleuven.be [KU Leuven, Institute for Theoretical Physics, Celestijnenlaan 200D, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Sorée, Bart [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); KU Leuven, Electrical Engineering (ESAT) Department, Kasteelpark Arenberg 10, B-3001 Leuven (Belgium); Magnus, Wim [IMEC, Kapeldreef 75, B-3001 Leuven (Belgium); Physics Department, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)
2015-09-28
Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface roughness distribution functions on a finite domain with analytical expressions for the average surface roughness matrix elements. This approach is valid for any roughness size and extends beyond the commonly used Prange-Nee approximation. The resistivity scaling is obtained from the self-consistent relaxation time solution of the Boltzmann transport equation and is compared to Prange-Nee's approach and other known methods. The results show that a substantial drop in resistivity can be obtained for certain diameters by achieving a large momentum gap between Fermi level states with positive and negative momentum in the transport direction.
Quantitative Modeling of Earth Surface Processes
Pelletier, Jon D.
This textbook describes some of the most effective and straightforward quantitative techniques for modeling Earth surface processes. By emphasizing a core set of equations and solution techniques, the book presents state-of-the-art models currently employed in Earth surface process research, as well as a set of simple but practical research tools. Detailed case studies demonstrate application of the methods to a wide variety of processes including hillslope, fluvial, aeolian, glacial, tectonic, and climatic systems. Exercises at the end of each chapter begin with simple calculations and then progress to more sophisticated problems that require computer programming. All the necessary computer codes are available online at www.cambridge.org/9780521855976. Assuming some knowledge of calculus and basic programming experience, this quantitative textbook is designed for advanced geomorphology courses and as a reference book for professional researchers in Earth and planetary science looking for a quantitative approach to Earth surface processes. More details...
Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.
2017-01-01
Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations. PMID:28262694
Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.
2017-03-01
Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.
Constraining Numerical Geodynamo Modeling with Surface Observations
Kuang, Weijia; Tangborn, Andrew
2006-01-01
Numerical dynamo solutions have traditionally been generated entirely by a set of self-consistent differential equations that govern the spatial-temporal variation of the magnetic field, velocity field and other fields related to dynamo processes. In particular, those solutions are obtained with parameters very different from those appropriate for the Earth s core. Geophysical application of the numerical results therefore depends on correct understanding of the differences (errors) between the model outputs and the true states (truth) in the outer core. Part of the truth can be observed at the surface in the form of poloidal magnetic field. To understand these differences, or errors, we generate new initial model state (analysis) by assimilating sequentially the model outputs with the surface geomagnetic observations using an optimal interpolation scheme. The time evolution of the core state is then controlled by our MoSST core dynamics model. The final outputs (forecasts) are then compared with the surface observations as a means to test the success of the assimilation. We use the surface geomagnetic data back to year 1900 for our studies, with 5-year forecast and 20-year analysis periods. We intend to use the result; to understand time variation of the errors with the assimilation sequences, and the impact of the assimilation on other unobservable quantities, such as the toroidal field and the fluid velocity in the core.
Reflector Surface Modelling : A European Collaboration
Albani, M; Balling, P.; Ettorre, M.; Gerini, G.; Maci, S.; Pontoppidan, K.; Sipus, Z.; Sjöberg, D.; Vecchi, G.; Vipiana, F.
2007-01-01
The topic of this paper is the work carried out in Work Package 2.3-2 of the EU network ACE. This work package is concerned with the modelling of the surfaces of modern reflector antennas. In particular the problems associated with homogenisation of periodic structures are described together with an
Global modelling of Cryptosporidium in surface water
Vermeulen, Lucie; Hofstra, Nynke
2016-04-01
Introduction Waterborne pathogens that cause diarrhoea, such as Cryptosporidium, pose a health risk all over the world. In many regions quantitative information on pathogens in surface water is unavailable. Our main objective is to model Cryptosporidium concentrations in surface waters worldwide. We present the GloWPa-Crypto model and use the model in a scenario analysis. A first exploration of global Cryptosporidium emissions to surface waters has been published by Hofstra et al. (2013). Further work has focused on modelling emissions of Cryptosporidium and Rotavirus to surface waters from human sources (Vermeulen et al 2015, Kiulia et al 2015). A global waterborne pathogen model can provide valuable insights by (1) providing quantitative information on pathogen levels in data-sparse regions, (2) identifying pathogen hotspots, (3) enabling future projections under global change scenarios and (4) supporting decision making. Material and Methods GloWPa-Crypto runs on a monthly time step and represents conditions for approximately the year 2010. The spatial resolution is a 0.5 x 0.5 degree latitude x longitude grid for the world. We use livestock maps (http://livestock.geo-wiki.org/) combined with literature estimates to calculate spatially explicit livestock Cryptosporidium emissions. For human Cryptosporidium emissions, we use UN population estimates, the WHO/UNICEF JMP sanitation country data and literature estimates of wastewater treatment. We combine our emissions model with a river routing model and data from the VIC hydrological model (http://vic.readthedocs.org/en/master/) to calculate concentrations in surface water. Cryptosporidium survival during transport depends on UV radiation and water temperature. We explore pathogen emissions and concentrations in 2050 with the new Shared Socio-economic Pathways (SSPs) 1 and 3. These scenarios describe plausible future trends in demographics, economic development and the degree of global integration. Results and
Lagrangian Time Series Models for Ocean Surface Drifter Trajectories
Sykulski, Adam M; Lilly, Jonathan M; Danioux, Eric
2016-01-01
This paper proposes stochastic models for the analysis of ocean surface trajectories obtained from freely-drifting satellite-tracked instruments. The proposed time series models are used to summarise large multivariate datasets and infer important physical parameters of inertial oscillations and other ocean processes. Nonstationary time series methods are employed to account for the spatiotemporal variability of each trajectory. Because the datasets are large, we construct computationally efficient methods through the use of frequency-domain modelling and estimation, with the data expressed as complex-valued time series. We detail how practical issues related to sampling and model misspecification may be addressed using semi-parametric techniques for time series, and we demonstrate the effectiveness of our stochastic models through application to both real-world data and to numerical model output.
Imaging of complex basin structures with the common reflection surface (CRS) stack method
Menyoli, Elive; Gajewski, Dirk; Hübscher, Christian
2004-06-01
Common reflection surface (CRS) stack technology is applied to seismic data from certain areas of the Donbas Foldbelt, Ukraine, after conventional seismic methods gave unsatisfactory results. On the conventionally processed post-stack migrated section the areas of interest already showed clear features of the basin structure, but reflector continuity and image quality were poor. It was our objective to improve the image quality in these areas to better support the geological interpretation and the model building. In contrast to the standard common mid-point (CMP) stack, in which a stacking trajectory is used, the CRS method transforms pre-processed multicoverage data into a zero-offset section by summing along stacking surfaces. The stacking operator is an approximation of the reflection response of a curved interface in an inhomogeneous medium. The primary advantage of the data-driven CRS stack method is its model independence and the enhancement of the signal-to-noise ratio of the stacked sections through a stacking reflection response along traces from more than one CMP gather. The presented results show that the multifold strength of the CRS stack is of particular advantage in the case of complex inverted features of Devonian-Carboniferous sediments in the Donbas Foldbelt data. We observe that in these areas where the confidence level for picking and interpretation of the stacking velocity model is low, imaging without a macrovelocity model gives improved results, because errors due to wrong or poor stacking velocity models are avoided.
Mitra, Sunanda
1992-11-01
Different approaches to computational stereo to represent human stereo vision have been developed over the past two decades. The Marr-Poggio theory of human stereo vision is probably the most widely accepted model of the human stereo vision. However, recently developed motion stereo models which use a sequence of images taken by either a moving camera or a moving object provide an alternative method of achieving multi-resolution matching without the use of Laplacian of Gaussian operators. While using image sequences, the baseline between two camera positions for a image pair is changed for the subsequent image pair so as to achieve different resolution for each image pair. Having different baselines also avoids the inherent occlusion problem in stereo vision models. The advantage of using multi-resolution images acquired by camera positioned at different baselines over those acquired by LOG operators is that one does not have to encounter spurious edges often created by zero-crossings in the LOG operated images. Therefore in designing a computer vision system, a motion stereo model is more appropriate than a stereo vision model. However, in some applications where only a stereo pair of images are available, recovery of 3D surfaces of natural scenes are possible in a computationally efficient manner by using cepstrum matching and regularization techniques. Section 2 of this paper describes a motion stereo model using multi-scale cepstrum matching for the detection of disparity between image pairs in a sequence of images and subsequent recovery of 3D surfaces from depth-map obtained by a non convergent triangulation technique. Section 3 presents a 3D surface recovery technique from a stereo pair using cepstrum matching for disparity detection and cubic B-splines for surface smoothing. Section 4 contains the results of 3D surface recovery using both of the techniques mentioned above. Section 5 discusses the merit of 2D cepstrum matching and cubic B
Complex Modeling - SAHG | LSDB Archive [Life Science Database Archive metadata
Lifescience Database Archive (English)
Full Text Available List Contact us SAHG Complex Modeling Data detail Data name Complex Modeling DOI 10.18908/lsdba.nbdc01193-00...3 Description of data contents Protein-protein copmlex modeling predition Data file File name: sahg_complex....zip File URL: ftp://ftp.biosciencedbc.jp/archive/sahg/LATEST/sahg_complex.zip File size: 147 KB Simple searc...h URL http://togodb.biosciencedbc.jp/togodb/view/sahg_complex#en Data acquisition... method If a target sequence was related to a given subunit of a template complex in PQS database with >=80%
Work Functions for Models of Scandate Surfaces
Mueller, Wolfgang
1997-01-01
The electronic structure, surface dipole properties, and work functions of scandate surfaces have been investigated using the fully relativistic scattered-wave cluster approach. Three different types of model surfaces are considered: (1) a monolayer of Ba-Sc-O on W(100), (2) Ba or BaO adsorbed on Sc2O3 + W, and (3) BaO on SC2O3 + WO3. Changes in the work function due to Ba or BaO adsorption on the different surfaces are calculated by employing the depolarization model of interacting surface dipoles. The largest work function change and the lowest work function of 1.54 eV are obtained for Ba adsorbed on the Sc-O monolayer on W(100). The adsorption of Ba on Sc2O3 + W does not lead to a low work function, but the adsorption of BaO results in a work function of about 1.6-1.9 eV. BaO adsorbed on Sc2O3 + WO3, or scandium tungstates, may also lead to low work functions.
Modelling Surface Finish in WEDM using RSM
Directory of Open Access Journals (Sweden)
Amit Joshi
2013-12-01
Full Text Available Wire electrical discharge machining (WEDM is a specialized thermal machining process capable of accurately machining parts with varying hardness or complex shapes, which have sharp edges that are very difficult to be machined by the conventional machining processes. This practical technology of the WEDM process is based on the conventional EDM sparking phenomenon utilizing the widely accepted non-contact technique of material removal. Since the introduction of the process, WEDM has evolved from a simple means of making tools and dies to the best alternative of producing micro-scale parts with the highest degree of dimensional accuracy and surface finish quality. The effect of various parameters of WEDM like pulse on time (TON, pulse off time (TOFF, gap voltage (SV have been investigated to reveal their impact on output parameter i.e., surface roughness of high carbon and high chromium steel using response surface methodology. Experimental plan is performed by standard RSM design called a BOX-BEHKEN DESIGN. The optimal set of process parameter has also been predicted to maximize the surface finish.
QUARRY STABILITY ANALYSIS FOR COMPLEX SLIP SURFACES USING THE MATHSLOPE METHOD
Directory of Open Access Journals (Sweden)
Petar Hrženjak
2004-12-01
Full Text Available Due to the specific characteristics of rock mass compared to other geological materials, the calculation of rock slope stability is very complex. One of the basic characteristics of rock masses is discontinuity, which, to the most degree, is formed by the geological structure and its elements. Because of discontinuities the slip surfaces of complex shapes are formed in rock slopes, mostly of straight and curved segments. The calculation of the stability factor of rock slopes for complex shapes of slip surfaces has been made possible by the development of the MathSlope method. The complex shape of slip surface has been achieved by introduction of planes of discontinuities in the slip surface. Thus, the setting up and searching procedure of critical slip surfaces of complex shapes is very different in the MathSlope method than in other ones. The example of back analysis for the quarry Vukov Dol shows the successfulness in determining the critical slip surface, as well as the calculation factor of stability for the complex shape of slip surface. Apart from calculating the factor of stability for the complex slip surface, the solution for the position of discontinuity on the slope is obtained, which matches with the real position on the quarry.
Hydrogen scattering from a cesiated surface model
Rutigliano, Maria; Palma, Amedeo; Sanna, Nico
2017-10-01
A cesiated surface model was considered to study the dynamics of hydrogen atom scattering using a semiclassical collisional method. Using dipole correction method, the work function of the considered surface, is calculated to be 1.81 eV (± 0.02) eV. The Potential Energy Surface for the interaction of H atoms with the surface was determined via first principle electronic structure calculations including the interaction with both Cs and Mo atoms of the surface. We found the scattered H atoms to have a negative partial charge of nearly 0.4 with the backscattered flux arising mainly from H atoms impinging directly (or very close) to Cs atoms on the surface. On the contrary, H atoms impinging in the voids between the Cs atoms propagate through the first Cs layer and remain adsorbed. The propagation occurs mainly in the vertical direction. The scattering probability after a very quick increase remains almost constant around an average value of 0.35.
Grain Surface Models and Data for Astrochemistry
Cuppen, H. M.; Walsh, C.; Lamberts, T.; Semenov, D.; Garrod, R. T.; Penteado, E. M.; Ioppolo, S.
2017-01-01
The cross-disciplinary field of astrochemistry exists to understand the formation, destruction, and survival of molecules in astrophysical environments. Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. A broad consensus has been reached in the astrochemistry community on how to suitably treat gas-phase processes in models, and also on how to present the necessary reaction data in databases; however, no such consensus has yet been reached for grain-surface processes. A team of {˜}25 experts covering observational, laboratory and theoretical (astro)chemistry met in summer of 2014 at the Lorentz Center in Leiden with the aim to provide solutions for this problem and to review the current state-of-the-art of grain surface models, both in terms of technical implementation into models as well as the most up-to-date information available from experiments and chemical computations. This review builds on the results of this workshop and gives an outlook for future directions.
DEFF Research Database (Denmark)
Eby, M.; Weaver, A. J.; Alexander, K.;
2013-01-01
and continue through to 2005. The standard simulations include changes in forcing from solar luminosity, Earth's orbital configuration, CO2, additional greenhouse gases, land use, and sulphate and volcanic aerosols. In spite of very different modelled pre-industrial global surface air temperatures, overall 20......Both historical and idealized climate model experiments are performed with a variety of Earth system models of intermediate complexity (EMICs) as part of a community contribution to the Intergovernmental Panel on Climate Change Fifth Assessment Report. Historical simulations start at 850 CE...
Institute of Scientific and Technical Information of China (English)
MA Yong; WANG Wan-lu; LIAO Ke-jun; KONG Chun-yang
2004-01-01
For a low surface barrier, the energy band, barrier height and width of the space charge region at the surface of relatively large grains of ZnO are presented analytically on condition that the electron distribution obeys the Boltzmann statistics. It is shown that the temperature in the space charge distribution factor has an important effect on the energy band, barrier height and width of the space charge region. The depletion approximation is a model in which the temperature in the space charge distribution factor is zero. Our results are better than the depletion approximation.
Modeling competitive substitution in a polyelectrolyte complex
Energy Technology Data Exchange (ETDEWEB)
Peng, B.; Muthukumar, M., E-mail: muthu@polysci.umass.edu [Department of Polymer Science and Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003 (United States)
2015-12-28
We have simulated the invasion of a polyelectrolyte complex made of a polycation chain and a polyanion chain, by another longer polyanion chain, using the coarse-grained united atom model for the chains and the Langevin dynamics methodology. Our simulations reveal many intricate details of the substitution reaction in terms of conformational changes of the chains and competition between the invading chain and the chain being displaced for the common complementary chain. We show that the invading chain is required to be sufficiently longer than the chain being displaced for effecting the substitution. Yet, having the invading chain to be longer than a certain threshold value does not reduce the substitution time much further. While most of the simulations were carried out in salt-free conditions, we show that presence of salt facilitates the substitution reaction and reduces the substitution time. Analysis of our data shows that the dominant driving force for the substitution process involving polyelectrolytes lies in the release of counterions during the substitution.
Complex networks repair strategies: Dynamic models
Fu, Chaoqi; Wang, Ying; Gao, Yangjun; Wang, Xiaoyang
2017-09-01
Network repair strategies are tactical methods that restore the efficiency of damaged networks; however, unreasonable repair strategies not only waste resources, they are also ineffective for network recovery. Most extant research on network repair focuses on static networks, but results and findings on static networks cannot be applied to evolutionary dynamic networks because, in dynamic models, complex network repair has completely different characteristics. For instance, repaired nodes face more severe challenges, and require strategic repair methods in order to have a significant effect. In this study, we propose the Shell Repair Strategy (SRS) to minimize the risk of secondary node failures due to the cascading effect. Our proposed method includes the identification of a set of vital nodes that have a significant impact on network repair and defense. Our identification of these vital nodes reduces the number of switching nodes that face the risk of secondary failures during the dynamic repair process. This is positively correlated with the size of the average degree and enhances network invulnerability.
Determination of Critical Slip Surface of Soil Slope by New Complex Method
Institute of Scientific and Technical Information of China (English)
Li Liang; Chi Shichun; Lin Gao
2006-01-01
A new complex method is presented considering not only the improvement upon the "bad "design point, but also the diversity of the newly generated complex, which is obtained by replacing the "bad "design point with the better design point located at the line between the "bad "design point and the centroid of the remaining design points of the old complex. The new complex method is apphed to searching for the critical slip surface of two non-homogeneous soil slopes. The comparison of the results obtained by the new complex method with that by the basic complex method shows that the new complex method is much more likely to find the true critical surface for the randomly generated initial complex.
Complex Surface Concentration Gradients by Stenciled "Electro Click Chemistry"
DEFF Research Database (Denmark)
Hansen, Thomas Steen; Lind, Johan Ulrik; Daugaard, Anders Egede;
2010-01-01
Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click...... active ligands including cell binding peptides are patterned in gradients by this method without losing their biological function or the conductivity of the polymer....
Integration of Heterogenous Digital Surface Models
Boesch, R.; Ginzler, C.
2011-08-01
The application of extended digital surface models often reveals, that despite an acceptable global accuracy for a given dataset, the local accuracy of the model can vary in a wide range. For high resolution applications which cover the spatial extent of a whole country, this can be a major drawback. Within the Swiss National Forest Inventory (NFI), two digital surface models are available, one derived from LiDAR point data and the other from aerial images. Automatic photogrammetric image matching with ADS80 aerial infrared images with 25cm and 50cm resolution is used to generate a surface model (ADS-DSM) with 1m resolution covering whole switzerland (approx. 41000 km2). The spatially corresponding LiDAR dataset has a global point density of 0.5 points per m2 and is mainly used in applications as interpolated grid with 2m resolution (LiDAR-DSM). Although both surface models seem to offer a comparable accuracy from a global view, local analysis shows significant differences. Both datasets have been acquired over several years. Concerning LiDAR-DSM, different flight patterns and inconsistent quality control result in a significantly varying point density. The image acquisition of the ADS-DSM is also stretched over several years and the model generation is hampered by clouds, varying illumination and shadow effects. Nevertheless many classification and feature extraction applications requiring high resolution data depend on the local accuracy of the used surface model, therefore precise knowledge of the local data quality is essential. The commercial photogrammetric software NGATE (part of SOCET SET) generates the image based surface model (ADS-DSM) and delivers also a map with figures of merit (FOM) of the matching process for each calculated height pixel. The FOM-map contains matching codes like high slope, excessive shift or low correlation. For the generation of the LiDAR-DSM only first- and last-pulse data was available. Therefore only the point distribution can
A theoretical model of metal surface reactions
Energy Technology Data Exchange (ETDEWEB)
Shustorovich, E. (Eastman Kodak Co., Rochester, NY); Baetzold, R.C.; Muetterties, E.L.
1983-03-31
Metal surface reactions are modeled with a novel theoretical construct in which periodic trends can be scrutinized. The theoretical model is succinctly presented and a conspectus of periodic trends, based on the model, is explored. Periodic trends are discussed in the contexts of chemisorption bond energies, electron transfer between metal surface and adsorbate, stereochemical features of chemisorption states for closed-shell diatomic and linear X-CN or X-NC molecules, and hydrocarbon reactions. Hydrocarbon C-H bond-breaking processes are analyzed in terms of d-level occupancy, electron transfer, and stereochemistry of intermediates. Conceptually and computationally, the metal surface is characterized as a good electron donor: antibonding molecular orbitals of the adsorbate species appear to be significant contributors to the chemisorption bond and also play a decisive role in bond-breaking processes. No aspect of the model projections is inconsistent with the experimental data although the electronic characterization of some chemisorption states are counter to commonly held perceptions.
The Eemian climate simulated by two models of different complexities
Nikolova, Irina; Yin, Qiuzhen; Berger, Andre; Singh, Umesh; Karami, Pasha
2013-04-01
The Eemian period, also known as MIS-5, experienced warmer than today climate, reduction in ice sheets and important sea-level rise. These interesting features have made the Eemian appropriate to evaluate climate models when forced with astronomical and greenhouse gas forcings different from today. In this work, we present the simulated Eemian climate by two climate models of different complexities, LOVECLIM (LLN Earth system model of intermediate complexity) and CCSM3 (NCAR atmosphere-ocean general circulation model). Feedbacks from sea ice, vegetation, monsoon and ENSO phenomena are discussed to explain the regional similarities/dissimilarities in both models with respect to the pre-industrial (PI) climate. Significant warming (cooling) over almost all the continents during boreal summer (winter) leads to a largely increased (reduced) seasonal contrast in the northern (southern) hemisphere, mainly due to the much higher (lower) insolation received by the whole Earth in boreal summer (winter). The arctic is warmer than at PI through the whole year, resulting from its much higher summer insolation and its remnant effect in the following fall-winter through the interactions between atmosphere, ocean and sea ice. Regional discrepancies exist in the sea-ice formation zones between the two models. Excessive sea-ice formation in CCSM3 results in intense regional cooling. In both models intensified African monsoon and vegetation feedback are responsible for the cooling during summer in North Africa and on the Arabian Peninsula. Over India precipitation maximum is found further west, while in Africa the precipitation maximum migrates further north. Trees and grassland expand north in Sahel/Sahara, trees being more abundant in the results from LOVECLIM than from CCSM3. A mix of forest and grassland occupies continents and expand deep in the high northern latitudes in line with proxy records. Desert areas reduce significantly in Northern Hemisphere, but increase in North
Auto-pickfi rst breaks with complex raypaths for undulate surface conditions
Institute of Scientific and Technical Information of China (English)
An Sheng-Pei; Hu Tian-Yue; Cui Yong-Fu; Duan Wen-Sheng; Peng Geng-Xin
2015-01-01
First-break picking is the key step in seismic data processing for surveying undulate surfaces, and directly infl uences the precision of near-surface modeling and effects of static corrections. The currentfi rst-break auto-picking methods may fail when the signal-to-noise ratio (SNR) is low for seismic data in the undulate area, and require labor and time intensive manual picking. This study develops an improved super-virtual interferometry (SVI) method that combines multichannel and multidomain quality control (MMQC) techniques to achieve auto-pickedfi rst breaks. The improved SVI method extends the SVI application to enhance the SNR for near-surface scattered waves for thefi rst time, which allows for the SVI method to adapt tofi rst breaks with complex raypaths by linear combination of refractions and near-surface scattered waves. Methods of inverse and multidomain interferometry are developed to effectively enhance the virtual records extracted by the SVI method. The deconvolution filter for waveforms is used to increase resolution and reduce false picks, while the MMQC technique is designed to auto-correct false picks and increase the stability of auto-pickingfi rst breaks. The robust technique developed in this study enables stable processing of large 3D seismic datasets. Higher quality results are obtained using the approach presented in this paper to actualfi eld data from the mountain areas in western China, when compared to some commonly used commercial software.
Improving land surface models with FLUXNET data
Directory of Open Access Journals (Sweden)
Y. -P. Wang
2009-07-01
Full Text Available There is a growing consensus that land surface models (LSMs that simulate terrestrial biosphere exchanges of matter and energy must be better constrained with data to quantify and address their uncertainties. FLUXNET, an international network of sites that measure the land surface exchanges of carbon, water and energy using the eddy covariance technique, is a prime source of data for model improvement. Here we outline a multi-stage process for "fusing" (i.e. linking LSMs with FLUXNET data to generate better models with quantifiable uncertainty. First, we describe FLUXNET data availability, and its random and systematic biases. We then introduce methods for assessing LSM model runs against FLUXNET observations in temporal and spatial domains. These assessments are a prelude to more formal model-data fusion (MDF. MDF links model to data, based on error weightings. In theory, MDF produces optimal analyses of the modelled system, but there are practical problems. We first discuss how to set model errors and initial conditions. In both cases incorrect assumptions will affect the outcome of the MDF. We then review the problem of equifinality, whereby multiple combinations of parameters can produce similar model output. Fusing multiple independent and orthogonal data provides a means to limit equifinality. We then show how parameter probability density functions (PDFs from MDF can be used to interpret model validity, and to propagate errors into model outputs. Posterior parameter distributions are a useful way to assess the success of MDF, combined with a determination of whether model residuals are Gaussian. If the MDF scheme provides evidence for temporal variation in parameters, then that is indicative of a critical missing dynamic process. A comparison of parameter PDFs generated with the same model from multiple FLUXNET sites can provide insights into the concept and validity of plant functional types (PFT – we would expect similar parameter
Improving land surface models with FLUXNET data
Directory of Open Access Journals (Sweden)
M. Williams
2009-03-01
Full Text Available There is a growing consensus that land surface models (LSMs that simulate terrestrial biosphere exchanges of matter and energy must be better constrained with data to quantify and address their uncertainties. FLUXNET, an international network of sites that measure the land surface exchanges of carbon, water and energy using the eddy covariance technique, is a prime source of data for model improvement. Here we outline a multi-stage process for fusing LSMs with FLUXNET data to generate better models with quantifiable uncertainty. First, we describe FLUXNET data availability, and its random and systematic biases. We then introduce methods for assessing LSM model runs against FLUXNET observations in temporal and spatial domains. These assessments are a prelude to more formal model-data fusion (MDF. MDF links model to data, based on error weightings. In theory, MDF produces optimal analyses of the modelled system, but there are practical problems. We first discuss how to set model errors and initial conditions. In both cases incorrect assumptions will affect the outcome of the MDF. We then review the problem of equifinality, whereby multiple combinations of parameters can produce similar model output. Fusing multiple independent data provides a means to limit equifinality. We then show how parameter probability density functions (PDFs from MDF can be used to interpret model process validity, and to propagate errors into model outputs. Posterior parameter distributions are a useful way to assess the success of MDF, combined with a determination of whether model residuals are Gaussian. If the MDF scheme provides evidence for temporal variation in parameters, then that is indicative of a critical missing dynamic process. A comparison of parameter PDFs generated with the same model from multiple FLUXNET sites can provide insights into the concept and validity of plant functional types (PFT – we would expect similar parameter estimates among sites
Modelling nutrient reduction targets - model structure complexity vs. data availability
Capell, Rene; Lausten Hansen, Anne; Donnelly, Chantal; Refsgaard, Jens Christian; Arheimer, Berit
2015-04-01
In most parts of Europe, macronutrient concentrations and loads in surface water are currently affected by human land use and land management choices. Moreover, current macronutrient concentration and load levels often violate European Water Framework Directive (WFD) targets and effective measures to reduce these levels are sought after by water managers. Identifying such effective measures in specific target catchments should consider the four key processes release, transport, retention, and removal, and thus physical catchment characteristics as e.g. soils and geomorphology, but also management data such as crop distribution and fertilizer application regimes. The BONUS funded research project Soils2Sea evaluates new, differentiated regulation strategies to cost-efficiently reduce nutrient loads to the Baltic Sea based on new knowledge of nutrient transport and retention processes between soils and the coast. Within the Soils2Sea framework, we here examine the capability of two integrated hydrological and nutrient transfer models, HYPE and Mike SHE, to model runoff and nitrate flux responses in the 100 km2 Norsminde catchment, Denmark, comparing different model structures and data bases. We focus on comparing modelled nitrate reductions within and below the root zone, and evaluate model performances as function of available model structures (process representation within the model) and available data bases (temporal forcing data and spatial information). This model evaluation is performed to aid in the development of model tools which will be used to estimate the effect of new nutrient reduction measures on the catchment to regional scale, where available data - both climate forcing and land management - typically are increasingly limited with the targeted spatial scale and may act as a bottleneck for process conceptualizations and thus the value of a model as tool to provide decision support for differentiated regulation strategies.
Modeling heterogeneous chemical processes on aerosol surface
Institute of Scientific and Technical Information of China (English)
Junjun Deng; Tijian Wang; Li Liu; Fei Jiang
2010-01-01
To explore the possible impact of heterogeneous chemical processes on atmospheric trace components,a coupled box model including gas-phase chemical processes,aerosol thermodynamic equilibrium processes,and heterogeneous chemical processes on the surface of dust,black carbon(BC)and sea salt is set up to simulate the effects of heterogeneous chemistry on the aerosol surface,and analyze the primary factors affecting the heterogeneous processes.Results indicate that heterogeneous chemical processes on the aerosol surface in the atmosphere will affect the concentrations of trace gases such as H2O2,HO2,O3,NO2,NO3,HNO3 and SO2,and aerosols such as SO42-,NO3-and NH4+.Sensitivity tests suggest that the magnitude of the impact of heterogeneous processes strongly depends on aerosol concentration and the surface uptake coefficients used in the box model.However,the impact of temperature on heterogeneous chemical processes is considerably less.The"renoxification"of HNO3 will affect the components of the troposphere such as nitrogen oxide and ozone.
Modeling Complex Chemical Systems: Problems and Solutions
van Dijk, Jan
2016-09-01
Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.
Enhancing the representation of subgrid land surface characteristics in land surface models
Directory of Open Access Journals (Sweden)
Y. Ke
2013-03-01
intensity (Nclass = 18 as it explained the most PFTs and elevation variability among the three subgrid methods. Spatially, the SGC method explained more elevation variability in topography-complex areas and more vegetation variability in flat areas. Furthermore, the variability of both elevation and vegetation explained by the new method was more spatially homogeneous regardless of the model resolutions and computational burdens. The SGC method will be implemented in CLM over the NA continent to assess its impacts on simulating land surface processes.
Modeling of ESD events from polymeric surfaces
Energy Technology Data Exchange (ETDEWEB)
Pfeifer, Kent Bryant
2014-03-01
Transient electrostatic discharge (ESD) events are studied to assemble a predictive model of discharge from polymer surfaces. An analog circuit simulation is produced and its response is compared to various literature sources to explore its capabilities and limitations. Results suggest that polymer ESD events can be predicted to within an order of magnitude. These results compare well to empirical findings from other sources having similar reproducibility.
Shallow Water Propagation and Surface Reverberation Modeling
2012-09-30
compare the results with experiment. This work will be used to help interpret field data of bistatic scattering from sea ice cover and calibrate...approximate analytical and numerical acoustic models used to compute bistatic scattering. The clouds of bubbles entrained at the sea surface by breaking...ABSTRACT SAR 18. NUMBER OF PAGES 7 19a. NAME OF RESPONSIBLE PERSON a. REPORT unclassified b. ABSTRACT unclassified c. THIS PAGE unclassified
SToRM: A numerical model for environmental surface flows
Simoes, Francisco J.
2009-01-01
SToRM (System for Transport and River Modeling) is a numerical model developed to simulate free surface flows in complex environmental domains. It is based on the depth-averaged St. Venant equations, which are discretized using unstructured upwind finite volume methods, and contains both steady and unsteady solution techniques. This article provides a brief description of the numerical approach selected to discretize the governing equations in space and time, including important aspects of solving natural environmental flows, such as the wetting and drying algorithm. The presentation is illustrated with several application examples, covering both laboratory and natural river flow cases, which show the model’s ability to solve complex flow phenomena.
Clinical complexity in medicine: A measurement model of task and patient complexity
Islam, R.; Weir, C.; Fiol, G. Del
2016-01-01
Summary Background Complexity in medicine needs to be reduced to simple components in a way that is comprehensible to researchers and clinicians. Few studies in the current literature propose a measurement model that addresses both task and patient complexity in medicine. Objective The objective of this paper is to develop an integrated approach to understand and measure clinical complexity by incorporating both task and patient complexity components focusing on infectious disease domain. The measurement model was adapted and modified to healthcare domain. Methods Three clinical Infectious Disease teams were observed, audio-recorded and transcribed. Each team included an Infectious Diseases expert, one Infectious Diseases fellow, one physician assistant and one pharmacy resident fellow. The transcripts were parsed and the authors independently coded complexity attributes. This baseline measurement model of clinical complexity was modified in an initial set of coding process and further validated in a consensus-based iterative process that included several meetings and email discussions by three clinical experts from diverse backgrounds from the Department of Biomedical Informatics at the University of Utah. Inter-rater reliability was calculated using Cohen’s kappa. Results The proposed clinical complexity model consists of two separate components. The first is a clinical task complexity model with 13 clinical complexity-contributing factors and 7 dimensions. The second is the patient complexity model with 11 complexity-contributing factors and 5 dimensions. Conclusion The measurement model for complexity encompassing both task and patient complexity will be a valuable resource for future researchers and industry to measure and understand complexity in healthcare. PMID:26404626
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 single...... assembly. An investigation on the source and effects of different uncertainty contributors during this complex surface measurement was carried out. The factors involved are machine, probe, and operator, as well as procedure, dependant. The results obtained from the experiments were analysed in terms...
Modeling the evolution of complex conductivity during calcite precipitation on glass beads
Leroy, Philippe; Li, Shuai; Jougnot, Damien; Revil, André; Wu, Yuxin
2017-01-01
SUMMARYWhen pH and alkalinity increase, calcite frequently precipitates and hence modifies the petrophysical properties of porous media. The complex conductivity method can be used to directly monitor calcite precipitation in porous media because it is sensitive to the evolution of the mineralogy, pore structure and its connectivity. We have developed a mechanistic grain polarization model considering the electrochemical polarization of the Stern and diffuse layer surrounding calcite particles. Our complex conductivity model depends on the surface charge density of the Stern layer and on the electrical potential at the onset of the diffuse layer, which are computed using a basic Stern model of the calcite/water interface. The complex conductivity measurements of Wu et al. (2010) on a column packed with glass beads where calcite precipitation occurs are reproduced by our surface complexation and complex conductivity models. The evolution of the size and shape of calcite particles during the calcite precipitation experiment is estimated by our complex conductivity model. At the early stage of the calcite precipitation experiment, modeled particles sizes increase and calcite particles flatten with time because calcite crystals nucleate at the surface of glass beads and grow into larger calcite grains around glass beads. At the later stage of the calcite precipitation experiment, modeled sizes and cementation exponents of calcite particles decrease with time because large calcite grains aggregate over multiple glass beads, a percolation threshold is achieved, and small and discrete calcite crystals polarize.
Statistical Seasonal Sea Surface based Prediction Model
Suarez, Roberto; Rodriguez-Fonseca, Belen; Diouf, Ibrahima
2014-05-01
The interannual variability of the sea surface temperature (SST) plays a key role in the strongly seasonal rainfall regime on the West African region. The predictability of the seasonal cycle of rainfall is a field widely discussed by the scientific community, with results that fail to be satisfactory due to the difficulty of dynamical models to reproduce the behavior of the Inter Tropical Convergence Zone (ITCZ). To tackle this problem, a statistical model based on oceanic predictors has been developed at the Universidad Complutense of Madrid (UCM) with the aim to complement and enhance the predictability of the West African Monsoon (WAM) as an alternative to the coupled models. The model, called S4CAST (SST-based Statistical Seasonal Forecast) is based on discriminant analysis techniques, specifically the Maximum Covariance Analysis (MCA) and Canonical Correlation Analysis (CCA). Beyond the application of the model to the prediciton of rainfall in West Africa, its use extends to a range of different oceanic, atmospheric and helth related parameters influenced by the temperature of the sea surface as a defining factor of variability.
Improvements on Mean Free Wave Surface Modeling
Institute of Scientific and Technical Information of China (English)
董国海; 滕斌; 程亮
2002-01-01
Some new results of the modeling of mean free surface of waves or wave set-up are presented. The stream function wave theory is applied to incident short waves. The limiting wave steepness is adopted as the wave breaker index in the calculation of wave breaking dissipation. The model is based on Roelvink (1993), but the numerical techniques used in the solution are based on the Weighted-Average Flux (WAF) method (Watson et al., 1992), with Time-Operator-Splitting (TOS) used for the treatment of the source terms. This method allows a small number of computational points to be used, and is particularly efficient in modeling wave set-up. The short wave (or incident primary wave) energy equation issolved by use of a traditional Lax-Wendroff technique. The present model is found to be satisfactory compared with the measurements conducted by Stive (1983).
Using Google Earth Surface Metrics to Predict Plant Species Richness in a Complex Landscape
Directory of Open Access Journals (Sweden)
Sebastián Block
2016-10-01
Full Text Available Google Earth provides a freely available, global mosaic of high-resolution imagery from different sensors that has become popular in environmental and ecological studies. However, such imagery lacks the near-infrared band often used in studying vegetation, thus its potential for estimating vegetation properties remains unclear. In this study, we assess the potential of Google Earth imagery to describe and predict vegetation attributes. Further, we compare it to the potential of SPOT imagery, which has additional spectral information. We measured basal area, vegetation height, crown cover, density of individuals, and species richness in 60 plots in the oak forests of a complex volcanic landscape in central Mexico. We modelled each vegetation attribute as a function of surface metrics derived from Google Earth and SPOT images, and selected the best-supported linear models from each source. Total species richness was the best-described and predicted variable: the best Google Earth-based model explained nearly as much variation in species richness as its SPOT counterpart (R2 = 0.44 and 0.51, respectively. However, Google Earth metrics emerged as poor predictors of all remaining vegetation attributes, whilst SPOT metrics showed potential for predicting vegetation height. We conclude that Google Earth imagery can be used to estimate species richness in complex landscapes. As it is freely available, Google Earth can broaden the use of remote sensing by researchers and managers in low-income tropical countries where most biodiversity hotspots are found.
Directory of Open Access Journals (Sweden)
A. K.M.S. Iqbal
2010-01-01
Full Text Available Problem statement: Electrical Discharge Machining (EDM has grown over the last few decades from a novelty to a mainstream manufacturing process. Though, EDM process is very demanding but the mechanism of the process is complex and far from completely understood. It is difficult to establish a model that can accurately predict the performance by correlating the process parameters. The optimum processing parameters are essential to increase the production rate and decrease the machining time, since the materials, which are processed by EDM and even the process is very costly. This research establishes empirical relations regarding machining parameters and the responses in analyzing the machinability of the stainless steel. Approach: The machining factors used are voltage, rotational speed of electrode and feed rate over the responses MRR, EWR and Ra. Response surface methodology was used to investigate the relationships and parametric interactions between the three controllable variables on the MRR, EWR and Ra. Central composite experimental design was used to estimate the model coefficients of the three factors. The responses were modeled using a response surface model based on experimental results. The significant coefficients were obtained by performing Analysis Of Variance (ANOVA at 95% level of significance. Results: The variation in percentage errors for developed models was found within 5%. Conclusion: The developed models show that voltage and rotary motion of electrode are the most significant machining parameters influencing MRR, EWR and Ra. These models can be used to get the desired responses within the experimental range.
Complex Wall Boundary Conditions for Modeling Combustion in Catalytic Channels
Zhu, Huayang; Jackson, Gregory
2000-11-01
Monolith catalytic reactors for exothermic oxidation are being used in automobile exhaust clean-up and ultra-low emissions combustion systems. The reactors present a unique coupling between mass, heat, and momentum transport in a channel flow configuration. The use of porous catalytic coatings along the channel wall presents a complex boundary condition when modeled with the two-dimensional channel flow. This current work presents a 2-D transient model for predicting the performance of catalytic combustion systems for methane oxidation on Pd catalysts. The model solves the 2-D compressible transport equations for momentum, species, and energy, which are solved with a porous washcoat model for the wall boundary conditions. A time-splitting algorithm is used to separate the stiff chemical reactions from the convective/diffusive equations for the channel flow. A detailed surface chemistry mechanism is incorporated for the catalytic wall model and is used to predict transient ignition and steady-state conversion of CH4-air flows in the catalytic reactor.
Zhai, Xue; Fei, Cheng-Wei; Choy, Yat-Sze; Wang, Jian-Jun
2017-01-01
To improve the accuracy and efficiency of computation model for complex structures, the stochastic model updating (SMU) strategy was proposed by combining the improved response surface model (IRSM) and the advanced Monte Carlo (MC) method based on experimental static test, prior information and uncertainties. Firstly, the IRSM and its mathematical model were developed with the emphasis on moving least-square method, and the advanced MC simulation method is studied based on Latin hypercube sampling method as well. And then the SMU procedure was presented with experimental static test for complex structure. The SMUs of simply-supported beam and aeroengine stator system (casings) were implemented to validate the proposed IRSM and advanced MC simulation method. The results show that (1) the SMU strategy hold high computational precision and efficiency for the SMUs of complex structural system; (2) the IRSM is demonstrated to be an effective model due to its SMU time is far less than that of traditional response surface method, which is promising to improve the computational speed and accuracy of SMU; (3) the advanced MC method observably decrease the samples from finite element simulations and the elapsed time of SMU. The efforts of this paper provide a promising SMU strategy for complex structure and enrich the theory of model updating.
The potential energy surface of the Ar-CO complex obtained using high-resolution data
Coudert, L. H.; Pak, I.; Surin, L.
2004-09-01
A potential energy surface is retrieved for the Ar-CO complex by carrying out a global analysis of its high-resolution spectroscopic data. The data set consists of already published microwave and infrared data and of new microwave transitions which are presented in the paper. The theoretical approach used to reproduce the spectrum is based on a model Hamiltonian which accounts simultaneously for the two large amplitude van der Waals modes and for the overall rotation of the complex. Only the vCO=0 state is considered. The root-mean-square deviation of the analysis is 18 MHz for the microwave data and 1.4×10-3 cm-1 for the infrared energy difference data. Fifteen parameters corresponding to the potential energy function are determined in addition to two kinetic energy parameters and two distortion-type parameters. The potential energy surface derived is in good agreement with the one obtained by Shin, Shin, and Tao [J. Chem. Phys. 104, 183 (1996)].
Uncertainty quantification for quantum chemical models of complex reaction networks.
Proppe, Jonny; Husch, Tamara; Simm, Gregor N; Reiher, Markus
2016-12-22
For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to approximately address these challenges in a physically consistent way. On the one hand, it may be sufficient to consider approximate free energies if a reliable uncertainty measure can be provided. On the other hand, a highly resolved time evolution may not be necessary to still determine quantitative fluxes in a reaction network if one is interested in specific time scales. In this paper, we present discrete-time kinetic simulations in discrete state space taking free energy uncertainties into account. The method builds upon thermo-chemical data obtained from electronic structure calculations in a condensed-phase model. Our kinetic approach supports the analysis of general reaction networks spanning multiple time scales, which is here demonstrated for the example of the formose reaction. An important application of our approach is the detection of regions in a reaction network which require further investigation, given the uncertainties introduced by both approximate electronic structure methods and kinetic models. Such cases can then be studied in greater detail with more sophisticated first-principles calculations and kinetic simulations.
Mixed Effects Models for Complex Data
Wu, Lang
2009-01-01
Presenting effective approaches to address missing data, measurement errors, censoring, and outliers in longitudinal data, this book covers linear, nonlinear, generalized linear, nonparametric, and semiparametric mixed effects models. It links each mixed effects model with the corresponding class of regression model for cross-sectional data and discusses computational strategies for likelihood estimations of mixed effects models. The author briefly describes generalized estimating equations methods and Bayesian mixed effects models and explains how to implement standard models using R and S-Pl
Novel mixture model for the representation of potential energy surfaces
Pham, Tien Lam; Kino, Hiori; Terakura, Kiyoyuki; Miyake, Takashi; Dam, Hieu Chi
2016-10-01
We demonstrate that knowledge of chemical physics on a materials system can be automatically extracted from first-principles calculations using a data mining technique; this information can then be utilized to construct a simple empirical atomic potential model. By using unsupervised learning of the generative Gaussian mixture model, physically meaningful patterns of atomic local chemical environments can be detected automatically. Based on the obtained information regarding these atomic patterns, we propose a chemical-structure-dependent linear mixture model for estimating the atomic potential energy. Our experiments show that the proposed mixture model significantly improves the accuracy of the prediction of the potential energy surface for complex systems that possess a large diversity in their local structures.
Lattimer, Judith R C; Blakemore, James D; Sattler, Wesley; Gul, Sheraz; Chatterjee, Ruchira; Yachandra, Vittal K; Yano, Junko; Brunschwig, Bruce S; Lewis, Nathan S; Gray, Harry B
2014-10-28
Silicon(111) surfaces have been functionalized with mixed monolayers consisting of submonolayer coverages of immobilized 4-vinyl-2,2'-bipyridyl (1, vbpy) moieties, with the remaining atop sites of the silicon surface passivated by methyl groups. As the immobilized bipyridyl ligands bind transition metal ions, metal complexes can be assembled on the silicon surface. X-ray photoelectron spectroscopy (XPS) demonstrates that bipyridyl complexes of [Cp*Rh], [Cp*Ir], and [Ru(acac)2] were formed on the surface (Cp* is pentamethylcyclopentadienyl, acac is acetylacetonate). For the surface prepared with Ir, X-ray absorption spectroscopy at the Ir LIII edge showed an edge energy as well as post-edge features that were essentially identical with those observed on a powder sample of [Cp*Ir(bpy)Cl]Cl (bpy is 2,2'-bipyridyl). Charge-carrier lifetime measurements confirmed that the silicon surfaces retain their highly favorable photoelectronic properties upon assembly of the metal complexes. Electrochemical data for surfaces prepared on highly doped, n-type Si(111) electrodes showed that the assembled molecular complexes were redox active. However the stability of the molecular complexes on the surfaces was limited to several cycles of voltammetry.
A Measure of Learning Model Complexity by VC Dimension
Institute of Scientific and Technical Information of China (English)
WANG Wen-jian; ZHANG Li-xia; XU Zong-ben
2002-01-01
When developing models there is always a trade-off between model complexity and model fit. In this paper, a measure of learning model complexity based on VC dimension is presented, and some relevant mathematical theory surrounding the derivation and use of this metric is summarized. The measure allows modelers to control the amount of error that is returned from a modeling system and to state upper bounds on the amount of error that the modeling system will return on all future, as yet unseen and uncollected data sets. It is possible for modelers to use the VC theory to determine which type of model more accurately represents a system.
Towards a public, standardized, diagnostic benchmarking system for land surface models
Directory of Open Access Journals (Sweden)
G. Abramowitz
2012-02-01
Full Text Available We examine different conceptions of land surface model benchmarking and illustrate the importance of internationally standardized evaluation experiments that specify data sets, variables, metrics and model resolutions. We additionally show how essential the definition of a priori expectations of model performance can be, based on the complexity of a model and the amount of information being provided to it, and give an example of how these expectations might be quantified. Finally, we introduce the Protocol for the Analysis of Land Surface models (PALS, a free, online land surface model benchmarking application, and show how it is structured to meet both of these goals.
Towards a public, standardized, diagnostic benchmarking system for land surface models
Directory of Open Access Journals (Sweden)
G. Abramowitz
2012-06-01
Full Text Available This work examines different conceptions of land surface model benchmarking and the importance of internationally standardized evaluation experiments that specify data sets, variables, metrics and model resolutions. It additionally demonstrates how essential the definition of a priori expectations of model performance can be, based on the complexity of a model and the amount of information being provided to it, and gives an example of how these expectations might be quantified. Finally, the Protocol for the Analysis of Land Surface models (PALS is introduced – a free, online land surface model benchmarking application that is structured to meet both of these goals.
Energy Technology Data Exchange (ETDEWEB)
Zavarin, M; Carle, S; Maxwell, R
2004-05-14
The LLNL near-field hydrologic source term (HST) model is based on a mechanistic approach to radionuclide retardation-that is, a thermodynamic description of chemical processes governing retardation in the near field, such as aqueous speciation, surface complexation, ion exchange, and precipitation The mechanistic approach allows for radionuclide retardation to vary both in space and time as a function of the complex reaction chemistry of the medium. This level of complexity is necessary for near-field HST transport modeling because of the non-linear reaction chemistry expected close to the radiologic source. Large-scale Corrective Action Unit (CAU) models-into which the near-field HST model results feed-require that the complexity of the mechanistic approach be reduced to a more manageable form (e.g. Linear, Langmuir, or Freundlich sorption isotherms, etc). The linear sorption isotherm (or K{sub d}) approach is likely the most simple approach for large-scale CAU models. It may also be the most appropriate since the reaction chemistry away from the near field is expected to be less complex and relatively steady state. However, if the radionuclide retardation approaches in near-field HST and large-scale CAU models are different, they must be proved consistent. In this report, we develop a method to link the near-field HST and large-scale CAU model radionuclide retardation approaches.
Yan, Menglong; Blaschke, Thomas; Tang, Hongzhao; Xiao, Chenchao; Sun, Xian; Zhang, Daobing; Fu, Kun
2017-03-01
Airborne laser scanning (ALS) is a technique used to obtain Digital Surface Models (DSM) and Digital Terrain Models (DTM) efficiently, and filtering is the key procedure used to derive DTM from point clouds. Generating seed points is an initial step for most filtering algorithms, whereas existing algorithms usually define a regular window size to generate seed points. This may lead to an inadequate density of seed points, and further introduce error type I, especially in steep terrain and forested areas. In this study, we propose the use of objectbased analysis to derive surface complexity information from ALS datasets, which can then be used to improve seed point generation.We assume that an area is complex if it is composed of many small objects, with no buildings within the area. Using these assumptions, we propose and implement a new segmentation algorithm based on a grid index, which we call the Edge and Slope Restricted Region Growing (ESRGG) algorithm. Surface complexity information is obtained by statistical analysis of the number of objects derived by segmentation in each area. Then, for complex areas, a smaller window size is defined to generate seed points. Experimental results show that the proposed algorithm could greatly improve the filtering results in complex areas, especially in steep terrain and forested areas.
Multi-perspective modelling of complex phenomena
Seck, M.D.; Honig, H.J.
2012-01-01
This conceptual paper discusses the limitations of a single-perspective hierarchical approach to modelling and proposes multi-perspective modelling as a way to overcome them. As it turns out, multi-perspective modelling is primarily a new methodology, using existing modelling techniques but
Estimation of surface energy fluxes under complex terrain of Mt. Qomolangma over the Tibetan Plateau
Chen, Xuelong; Su, Zhongbo; Ma, Y.; Yang, K.; Wang, B.
2013-01-01
Surface solar radiation is an important parameter in surface energy balance models and in estimation of evapotranspiration. This study developed a DEM based radiation model to estimate instantaneous clear sky solar radiation for surface energy balance system to obtain accurate energy absorbed by the
Gong, Wei; Duan, Qingyun; Li, Jianduo; Wang, Chen; Di, Zhenhua; Ye, Aizhong; Miao, Chiyuan; Dai, Yongjiu
2016-03-01
Parameter specification is an important source of uncertainty in large, complex geophysical models. These models generally have multiple model outputs that require multiobjective optimization algorithms. Although such algorithms have long been available, they usually require a large number of model runs and are therefore computationally expensive for large, complex dynamic models. In this paper, a multiobjective adaptive surrogate modeling-based optimization (MO-ASMO) algorithm is introduced that aims to reduce computational cost while maintaining optimization effectiveness. Geophysical dynamic models usually have a prior parameterization scheme derived from the physical processes involved, and our goal is to improve all of the objectives by parameter calibration. In this study, we developed a method for directing the search processes toward the region that can improve all of the objectives simultaneously. We tested the MO-ASMO algorithm against NSGA-II and SUMO with 13 test functions and a land surface model - the Common Land Model (CoLM). The results demonstrated the effectiveness and efficiency of MO-ASMO.
Unsteady panel method for complex configurations including wake modeling
CSIR Research Space (South Africa)
Van Zyl, Lourens H
2008-01-01
Full Text Available implementations of the DLM are however not very versatile in terms of geometries that can be modeled. The ZONA6 code offers a versatile surface panel body model including a separated wake model, but uses a pressure panel method for lifting surfaces. This paper...
An Efficient Hydrodynamic Model for Surface Waves
Institute of Scientific and Technical Information of China (English)
WANG Kun; JIN Sheng; LU Gang
2009-01-01
In the present study,a semi-implicit finite difference model for non-bydrostatic,free-surface flows is analyzed and discussed.The governing equations are the three-dimensional free-surface Reynolds-averaged Navier-Stokes equations defined on a general,irregular domain of arbitrary scale.At outflow,a combination of a sponge layer technique and a radiation boundary condition is applied to minimize wave reflection.The equations are solved with the fractional step method where the hydrostatic pressure component is determined first,while the non-hydrostatic component of the pressure is computed from the pressure Poisson equation in which the coefficient matrix is positive definite and symmetric.The advectiou and horizontal viscosity terms are discretized by use of a semi-Lagrangian approach.The resulting model is computationally efficient and unrestricted to the CFL condition.The developed model is verified against analytical solutions and experimental data,with excellent agreement.
Complex systems modeling by cellular automata
Kroc, J.; Sloot, P.M.A.; Rabuñal Dopico, J.R.; Dorado de la Calle, J.; Pazos Sierra, A.
2009-01-01
In recent years, the notion of complex systems proved to be a very useful concept to define, describe, and study various natural phenomena observed in a vast number of scientific disciplines. Examples of scientific disciplines that highly benefit from this concept range from physics, mathematics, an
The utility of Earth system Models of Intermediate Complexity
Weber, S.L.
2010-01-01
Intermediate-complexity models are models which describe the dynamics of the atmosphere and/or ocean in less detail than conventional General Circulation Models (GCMs). At the same time, they go beyond the approach taken by atmospheric Energy Balance Models (EBMs) or ocean box models by
Formation mechanism of a silane-PVA/PVAc complex film on a glass fiber surface.
Repovsky, Daniel; Jane, Eduard; Palszegi, Tibor; Slobodnik, Marek; Velic, Dusan
2013-10-21
from -64 to -12 mV at pH's of 10.5 and 3, respectively. The zeta potentials for the PVA/PVAc microspheres on the glass fiber surface and within the silane film significantly decrease and range from -25 to -5 mV. The shapes of the pH-dependent zeta potentials are different in the cases of silane groups over a pH range from 7 to 4. A triple-layer model is used to fit the non-silanized glass surface and the silane film. The value of the surface-site density for Γ(Xglass) and Γ(Xsilane), in which X denotes the Al-O-Si group, differs by a factor of 10(-4), which suggests an effective coupling of the silane film. A soft-layer model is used to fit the silane-PVA/PVAc complex film, which is approximated as four layers. Such a simplification and compensation of the microsphere shape gives an approximation of the relevant widths of the layers as the follows: 1) the layer of the silane groups makes up 10% of the total length (27 nm), 2) the layer of the first PVA shell contributes 30% to the total length (81 nm), 3) the layer of the PVAc core contributes 30% to the total length (81 nm), and finally 4) the layer of the second PVA shell provides 30% of the total length (81 nm). The coverage simulation resulted in a value of 0.4, which corresponds with the assumption of low-order coverage, and is supported by the AFM scans. Correlating the results of the AFM scans, and the zeta potentials sheds some light on the formation mechanism of the silane-PVA/PVAc complex film.
Advances in dynamic network modeling in complex transportation systems
Ukkusuri, Satish V
2013-01-01
This book focuses on the latest in dynamic network modeling, including route guidance and traffic control in transportation systems and other complex infrastructure networks. Covers dynamic traffic assignment, flow modeling, mobile sensor deployment and more.
The Cognitive Complexity in Modelling the Group Decision Process
Directory of Open Access Journals (Sweden)
Barna Iantovics
2010-06-01
Full Text Available The paper investigates for some basic contextual factors (such
us the problem complexity, the users' creativity and the problem space complexity the cognitive complexity associated with modelling the group decision processes (GDP in e-meetings. The analysis is done by conducting a socio-simulation experiment for an envisioned collaborative software tool that acts as a stigmergic environment for modelling the GDP. The simulation results revels some interesting design guidelines for engineering some contextual functionalities that minimize the cognitive complexity associated with modelling the GDP.
Revising Hydrology of a Land Surface Model
Le Vine, Nataliya; Butler, Adrian; McIntyre, Neil; Jackson, Christopher
2015-04-01
Land Surface Models (LSMs) are key elements in guiding adaptation to the changing water cycle and the starting points to develop a global hyper-resolution model of the terrestrial water, energy and biogeochemical cycles. However, before this potential is realised, there are some fundamental limitations of LSMs related to how meaningfully hydrological fluxes and stores are represented. An important limitation is the simplistic or non-existent representation of the deep subsurface in LSMs; and another is the lack of connection of LSM parameterisations to relevant hydrological information. In this context, the paper uses a case study of the JULES (Joint UK Land Environmental Simulator) LSM applied to the Kennet region in Southern England. The paper explores the assumptions behind JULES hydrology, adapts the model structure and optimises the coupling with the ZOOMQ3D regional groundwater model. The analysis illustrates how three types of information can be used to improve the model's hydrology: a) observations, b) regionalized information, and c) information from an independent physics-based model. It is found that: 1) coupling to the groundwater model allows realistic simulation of streamflows; 2) a simple dynamic lower boundary improves upon JULES' stationary unit gradient condition; 3) a 1D vertical flow in the unsaturated zone is sufficient; however there is benefit in introducing a simple dual soil moisture retention curve; 4) regionalized information can be used to describe soil spatial heterogeneity. It is concluded that relatively simple refinements to the hydrology of JULES and its parameterisation method can provide a substantial step forward in realising its potential as a high-resolution multi-purpose model.
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.
Thermohaline feedbacks in ocean-climate models of varying complexity
den Toom, M.
2013-03-01
The Atlantic Meridional Overturning Circulation (AMOC) is considered an important component of the climate system, because of its significant contribution to the heat budget of the Northern Hemisphere. Theoretical models indicate that the AMOC has non-linear dynamics, which result in a strong sensitivity to high latitude freshwater forcing. These models suggest that, as a result of the presence of multiple equilibria, the AMOC may drive large, abrupt shifts of the climate when a certain threshold is exceeded. There is no direct observational evidence that such AMOC related climate variations occur in reality, but the available data are too short and sparse to be conclusive in this case. Therefore, numerical models provide the main source of information regarding the nonlinear behavior of the AMOC. Because numerical models are necessarily incomplete, not in the least because of a lack of computational resources, their results must always be tested for robustness. This thesis presents four studies that examine how the representation of a certain unresolved process affects the behavior of the simulated AMOC The study in chapter 2 deals with the representation of horizontal mixing by mesoscale eddies. It is shown that a simple horizontal tracer mixing scheme is only a reasonable alternative to the more realistic isoneutral / Gent-McWilliams parameterization, provided that no wind forcing is imposed. In chapter 3, it is demonstrated that the use of a stability-dependent tracer diffusivity, which is commonly used to parameterize convection, leads to the occurrence of artificial multiple equilibria. In chapter 4, the representation of ocean-atmosphere interaction is considered. It is found that the sensitivity to anomalous freshwater forcing is only slightly modified if an interactive (sea surface temperature-dependent) atmosphere model is used, instead of a static atmosphere model. In chapter 5, the simulated sensitivity of the AMOC is compared between a model that
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
Directory of Open Access Journals (Sweden)
Kinga K Hosszu
2012-03-01
Full Text Available The synthesis of the subunits of the C1 complex (C1q, C1s, C1r, and its regulator C1 inhibitor (C1-Inh by human monocytes has been previously established. However, surface expression of these molecules by monocytes has not been shown. Using flow cytometry and antigen-capture ELISA, we show here for the first time that, in addition to C1q, PB monocytes and the monocyte-derived U937 cells express C1s and C1r, as well as Factor B and C1-Inh on their surface. C1s and C1r immunoprecipitated with C1q, suggesting that at least some of the C1q on these cells is part of the C1 complex. Furthermore, the C1 complex on U937 cells was able to trigger complement activation via the classical pathway. The presence of C1-Inh may ensure that an unwarranted autoactivation of the C1 complex does not take place. Since C1-Inh closely monitors the activation of the C1 complex in a sterile or infectious inflammatory environment, further elucidation of the role of C1 complex is crucial to dissect its function in monocyte, DC and T cell activities, and its implications in host defense and tolerance.
Surface estimation methods with phased-arrays for adaptive ultrasonic imaging in complex components
Robert, S.; Calmon, P.; Calvo, M.; Le Jeune, L.; Iakovleva, E.
2015-03-01
Immersion ultrasonic testing of structures with complex geometries may be significantly improved by using phased-arrays and specific adaptive algorithms that allow to image flaws under a complex and unknown interface. In this context, this paper presents a comparative study of different Surface Estimation Methods (SEM) available in the CIVA software and used for adaptive imaging. These methods are based either on time-of-flight measurements or on image processing. We also introduce a generalized adaptive method where flaws may be fully imaged with half-skip modes. In this method, both the surface and the back-wall of a complex structure are estimated before imaging flaws.
Vladimirov, S V
2015-01-01
The dielectric properties of complex plasma containing either metal or dielectric spherical inclusions (macroparticles, dust) are investigated. We focus on surface plasmon resonances on the macroparticle surfaces and their effect on electromagnetic wave propagation. It is demonstrated that the presence of surface plasmon oscillations significantly modifies plasma electromagnetic properties by resonances and cutoffs in the effective permittivity. This leads to related branches of electromagnetic waves and to the wave band gaps. The results are discussed in the context of dusty plasma experiments.
Kim, Sang Bok; Pike, Robert D; Sweigart, Dwight A
2013-11-19
Quinonoid metal complexes have potential applications in surface chemistry, coordination polymers, and catalysts. Although quinonoid manganese tricarbonyl complexes have been used as secondary building units (SBUs) in the formation of novel metal-organometallic coordination networks and polymers, the potentially wider applications of these versatile linkers have not yet been recognized. In this Account, we focus on these diverse new applications of quinonoid metal complexes, and report on the variety of quinonoid metal complexes that we have synthesized. Through the use of [(η(6)-hydroquinone)Mn(CO)3](+), we are able to modify the surface of Fe3O4 and FePt nanoparticles (NPs). This process occurs either by the replacement of oleylamine with neutral [(η(5)-semiquinone)Mn(CO)3] at the NP surface, or by the binding of anionic [(η(4)-quinone)Mn(CO)3](-) upon further deprotonation of [(η(5)-semiquinone)Mn(CO)3] at the NP surface. We have demonstrated chemistry at the intersection of surface-modified NPs and coordination polymers through the growth of organometallic coordination polymers onto the surface modified Fe3O4 NPs. The resulting magnetic NP/organometallic coordination polymer hybrid material exhibited both the unique superparamagnetic behavior associated with Fe3O4 NPs and the paramagnetism attributable to the metal nodes, depending upon the magnetic range examined. By the use of functionalized [(η(5)-semiquinone)Mn(CO)3] complexes, we attained the formation of an organometallic monolayer on the surface of highly ordered pyrolitic graphite (HOPG). The resulting organometallic monolayer was not simply a random array of manganese atoms on the surface, but rather consisted of an alternating "up and down" spatial arrangement of Mn atoms extending from the HOPG surface due to hydrogen bonding of the quinonoid complexes. We also showed that the topology of metal atoms on the surface could be controlled through the use of quinonoid metal complexes. A quinonoid
Modelling Complex Inlet Geometries in CFD
DEFF Research Database (Denmark)
Skovgaard, M.; Nielsen, Peter V.
Modem inlet devices applied in the field of ventilation of rooms are getting more complex in terms of geometry in order to fulfil the occupants' demand for thermal comfort in the room and in order to decrease the energy consumption. This expresses the need for a more precise calculation of the fl...... and tested. The method is based upon threedimensional - and radial wall jet theory and upon diffuser specific experimental data....
Modeling Electronic Properties of Complex Oxides
Krishnaswamy, Karthik
Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schr odinger-Poisson (SP) simulation (Abstract shortened by ProQuest.
Pump, Eva
2016-08-15
Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.
Differential topology of complex surfaces elliptic surfaces with p g=1 smooth classification
Morgan, John W
1993-01-01
This book is about the smooth classification of a certain class of algebraicsurfaces, namely regular elliptic surfaces of geometric genus one, i.e. elliptic surfaces with b1 = 0 and b2+ = 3. The authors give a complete classification of these surfaces up to diffeomorphism. They achieve this result by partially computing one of Donalson's polynomial invariants. The computation is carried out using techniques from algebraic geometry. In these computations both thebasic facts about the Donaldson invariants and the relationship of the moduli space of ASD connections with the moduli space of stable bundles are assumed known. Some familiarity with the basic facts of the theory of moduliof sheaves and bundles on a surface is also assumed. This work gives a good and fairly comprehensive indication of how the methods of algebraic geometry can be used to compute Donaldson invariants.
Surface color perception and equivalent illumination models.
Brainard, David H; Maloney, Laurence T
2011-05-02
Vision provides information about the properties and identity of objects. The ease with which we perceive object properties belies the difficulty of the underlying information-processing task. In the case of object color, retinal information about object reflectance is confounded with information about the illumination as well as about the object's shape and pose. There is no obvious rule that allows transformation of the retinal image to a color representation that depends primarily on object surface reflectance. Under many circumstances, however, object color appearance is remarkably stable across scenes in which the object is viewed. Here, we review a line of experiments and theory that aim to understand how the visual system stabilizes object color appearance. Our emphasis is on models derived from explicit analysis of the computational problem of estimating the physical properties of illuminants and surfaces from the retinal image, and experiments that test these models. We argue that this approach has considerable promise for allowing generalization from simplified laboratory experiments to richer scenes that more closely approximate natural viewing. We discuss the relation between the work we review and other theoretical approaches available in the literature.
Mycorrhizal fungi and global land surface models?
Brzostek, E. R.; Fisher, J. B.; Shi, M.; Phillips, R.
2013-12-01
In the current generation of Land Surface Models (LSMs), the representation of coupled carbon (C) and nutrient cycles does not account for allocation of C by plants to mycorrhizal fungi in exchange for limiting nutrients. Given that the amount of C transferred to mycorrhizae can exceed 20% of net primary production (NPP), mycorrhizae can supply over half of the nitrogen (N) needed to support NPP, and that large majority of plants form associations with mycorrhizae; integrating these mechanisms into LSMs may significantly alter our understanding of the role of the terrestrial biosphere in mitigating climate change. Here, we present results from the integration of a mycorrhizal framework into a cutting-edge global plant nitrogen model -- Fixation & Uptake of Nitrogen (FUN; Fisher et al., 2010) -- that can be coupled into existing LSMs. In this mycorrhizal framework, the C cost of N acquisition varies as a function of mycorrhizal type with: (1) plants that support arbuscular mycorrhizae (AM) benefiting when N is plentiful and (2) plants that support ectomycorrhizae (ECM) benefiting when N is limiting. At the plot scale (15 x 15m), the My-FUN model improved predictions of retranslocation, N uptake, and the amount of C transferred into the soil relative to the base model across 45 plots that vary in mycorrhizal type in Indiana, USA. At the ecosystem scale, when we coupled this new framework into the Community Land Model (CLM-CN), the model estimated lower C uptake than the base model and more accurately predicted C uptake at the Morgan Monroe State Forest AmeriFlux site. These results suggest that the inclusion of a mycorrhizal framework into LSMs will enhance our ability to predict feedbacks between global change and the terrestrial biosphere.
Cork-resin ablative insulation for complex surfaces and method for applying the same
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.
Bioadhesion to model thermally responsive surfaces
Andrzejewski, Brett Paul
This dissertation focuses on the characterization of two surfaces: mixed self-assembled monolayers (SAMs) of hexa(ethylene glycol) and alkyl thiolates (mixed SAM) and poly(N-isopropylacrylamide) (PNIPAAm). The synthesis of hexa(ethylene gylcol) alkyl thiol (C11EG 6OH) is presented along with the mass spectrometry and nuclear magnetic resonance results. The gold substrates were imaged prior to SAM formation with atomic force micrscopy (AFM). Average surface roughness of the gold substrate was 0.44 nm, 0.67 nm, 1.65 nm for 15, 25 and 60 nm gold thickness, respectively. The height of the mixed SAM was measured by ellipsometry and varied from 13 to 28°A depending on surface mole fraction of C11EG6OH. The surface mole fraction of C11EG6OH for the mixed SAM was determined by X-ray photoelectron spectroscopy (XPS) with optimal thermal responsive behavior in the range of 0.4 to 0.6. The mixed SAM surface was confirmed to be thermally responsive by contact angle goniometry, 35° at 28°C and ˜55° at 40°C. In addition, the mixed SAM surfaces were confirmed to be thermally responsive for various aqueous mediums by tensiometry. Factors such as oxygen, age, and surface mole fraction and how they affect the thermal responsive of the mixed SAM are discussed. Lastly, rat fibroblasts were grown on the mixed SAM and imaged by phase contrast microscopy to show inhibition of attachment at temperatures below the molecular transition. Qualitative and quantitative measurements of the fibroblast adhesion data are provided that support the hypothesis of the mixed SAM exhibits a dominantly non-fouling molecular conformation at 25°C whereas it exhibits a dominantly fouling molecular conformation at 40°C. The adhesion of six model proteins: bovine serum albumin, collagen, pyruvate kinase, cholera toxin subunit B, ribonuclease, and lysozyme to the model thermally responsive mixed SAM were examined using AFM. All six proteins possessed adhesion to the pure component alkyl thiol, in
Thermophysical Model of S-complex NEAs: 1627 Ivar
Crowell, Jenna; Howell, Ellen S.; Magri, Christopher; Fernandez, Yanga R.; Marshall, Sean E.; Warner, Brian D.; Vervack, Ronald J., Jr.
2016-01-01
We present an updated thermophysical model of 1627 Ivar, an Amor class near Earth asteroid (NEA) with a taxonomic type of Sqw [1]. Ivar's large size and close approach to Earth in 2013 (minimum distance 0.32 AU) provided an opportunity to observe the asteroid over many different viewing angles for an extended period of time, which we have utilized to generate a shape and thermophysical model of Ivar, allowing us to discuss the implications that these results have on the regolith of this asteroid. Using the software SHAPE [2,3], we updated the nonconvex shape model of Ivar, which was constructed by Kaasalainen et al. [4] using photometry. We incorporated 2013 radar data and CCD lightcurves using the Arecibo Observatory's 2380Mz radar and the 0.35m telescope at the Palmer Divide Station respectively, to create a shape model with higher surface detail. We found Ivar to be elongated with maximum extended lengths along principal axes of 12 x 5 x 6 km and a rotation rate of 4.795162 ± 5.4 * 10-6 hrs [5]. In addition to these radar data and lightcurves, we also observed Ivar in the near IR using the SpeX instrument at the NASA IRTF. These data cover a wide range of Ivar's rotational longitudes and viewing geometries. We have used SHERMAN [6,7] with input parameters such as the asteroid's IR emissivity, optical scattering law, and thermal inertia, in order to complete thermal computations based on our shape model and known spin state. Using this procedure, we find which reflective, thermal, and surface properties best reproduce the observed spectra. This allows us to characterize properties of the asteroid's regolith and study heterogeneity of the surface. We will compare these results with those of other S-complex asteroids to better understand this asteroid type and the uniqueness of 1627 Ivar.[1] DeMeo et al. 2009, Icarus 202, 160-180 [2] Magri, C. et al. 2011, Icarus 214, 210-227. [3] Crowell, J. et al. 2014, AAS/DPS 46 [4] Kaasalainen, M. et al. 2004, Icarus 167, 178
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
Linking Complexity and Sustainability Theories: Implications for Modeling Sustainability Transitions
Directory of Open Access Journals (Sweden)
Camaren Peter
2014-03-01
Full Text Available In this paper, we deploy a complexity theory as the foundation for integration of different theoretical approaches to sustainability and develop a rationale for a complexity-based framework for modeling transitions to sustainability. We propose a framework based on a comparison of complex systems’ properties that characterize the different theories that deal with transitions to sustainability. We argue that adopting a complexity theory based approach for modeling transitions requires going beyond deterministic frameworks; by adopting a probabilistic, integrative, inclusive and adaptive approach that can support transitions. We also illustrate how this complexity-based modeling framework can be implemented; i.e., how it can be used to select modeling techniques that address particular properties of complex systems that we need to understand in order to model transitions to sustainability. In doing so, we establish a complexity-based approach towards modeling sustainability transitions that caters for the broad range of complex systems’ properties that are required to model transitions to sustainability.
Complex Systems and Human Performance Modeling
2013-12-01
constitute a cognitive architecture or decomposing the work flows and resource constraints that characterize human-system interactions, the modeler...also explored the generation of so-called “ fractal ” series from simple task network models where task times are the calculated by way of a moving
Merging Digital Surface Models Implementing Bayesian Approaches
Sadeq, H.; Drummond, J.; Li, Z.
2016-06-01
In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades). It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.
MERGING DIGITAL SURFACE MODELS IMPLEMENTING BAYESIAN APPROACHES
Directory of Open Access Journals (Sweden)
H. Sadeq
2016-06-01
Full Text Available In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades. It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.
Information, complexity and efficiency: The automobile model
Energy Technology Data Exchange (ETDEWEB)
Allenby, B. [Lucent Technologies (United States)]|[Lawrence Livermore National Lab., CA (United States)
1996-08-08
The new, rapidly evolving field of industrial ecology - the objective, multidisciplinary study of industrial and economic systems and their linkages with fundamental natural systems - provides strong ground for believing that a more environmentally and economically efficient economy will be more information intensive and complex. Information and intellectual capital will be substituted for the more traditional inputs of materials and energy in producing a desirable, yet sustainable, quality of life. While at this point this remains a strong hypothesis, the evolution of the automobile industry can be used to illustrate how such substitution may, in fact, already be occurring in an environmentally and economically critical sector.
Cellular Potts modeling of complex multicellular behaviors in tissue morphogenesis
T. Hirashima (Tsuyoshi); E.G. Rens (Lisanne); R.M.H. Merks (Roeland)
2017-01-01
textabstractMathematical modeling is an essential approach for the understanding of complex multicellular behaviors in tissue morphogenesis. Here, we review the cellular Potts model (CPM; also known as the Glazier-Graner-Hogeweg model), an effective computational modeling framework. We discuss its
Directory of Open Access Journals (Sweden)
Wieczorek Andrew S
2010-09-01
Full Text Available Abstract Background The assembly and spatial organization of enzymes in naturally occurring multi-protein complexes is of paramount importance for the efficient degradation of complex polymers and biosynthesis of valuable products. The degradation of cellulose into fermentable sugars by Clostridium thermocellum is achieved by means of a multi-protein "cellulosome" complex. Assembled via dockerin-cohesin interactions, the cellulosome is associated with the cell surface during cellulose hydrolysis, forming ternary cellulose-enzyme-microbe complexes for enhanced activity and synergy. The assembly of recombinant cell surface displayed cellulosome-inspired complexes in surrogate microbes is highly desirable. The model organism Lactococcus lactis is of particular interest as it has been metabolically engineered to produce a variety of commodity chemicals including lactic acid and bioactive compounds, and can efficiently secrete an array of recombinant proteins and enzymes of varying sizes. Results Fragments of the scaffoldin protein CipA were functionally displayed on the cell surface of Lactococcus lactis. Scaffolds were engineered to contain a single cohesin module, two cohesin modules, one cohesin and a cellulose-binding module, or only a cellulose-binding module. Cell toxicity from over-expression of the proteins was circumvented by use of the nisA inducible promoter, and incorporation of the C-terminal anchor motif of the streptococcal M6 protein resulted in the successful surface-display of the scaffolds. The facilitated detection of successfully secreted scaffolds was achieved by fusion with the export-specific reporter staphylococcal nuclease (NucA. Scaffolds retained their ability to associate in vivo with an engineered hybrid reporter enzyme, E. coli β-glucuronidase fused to the type 1 dockerin motif of the cellulosomal enzyme CelS. Surface-anchored complexes exhibited dual enzyme activities (nuclease and β-glucuronidase, and were
Mathematical modeling of complex noise barriers
Energy Technology Data Exchange (ETDEWEB)
Hayek, S.I.
1982-01-01
Mathematical modeling of the noise reduction efficiency of highway noise barriers depends on the shape and absorptivity of the barrier, the influence of the impedance of the ground under the receiver, the atmospheric conditions as well as traffic details. The mathematical model for a barrier's noise reduction requires the knowledge of point-to-point acoustic diffraction models. In many instances, the shape of the barrier is simple; such as thin wall (edge), sharp wedge, and cylindrically topped berms. However, new designs of more efficient barriers have been investigated recently.
Filling transitions on rough surfaces: inadequacy of Gaussian surface models
Dufour, Renaud; Herminghaus, Stephan
2015-01-01
We present numerical studies of wetting on various topographic substrates, including random topographies. We find good agreement with recent predictions based on an analytical interface-displacement-type theory \\cite{Herminghaus2012, Herminghaus2012a}. The phase diagrams are qualitatively as predicted, but differently in this study the critical points are found to lie within the physical parameter range (i.e., at positive contact angle) in all cases studied. Notably, it is corroborated that Gaussian random surfaces behave qualitatively different from all non-Gaussian topographies investigated, exhibiting a qualitatively different phase diagram. This shows that Gaussian random surfaces must be used with great care in the context of wetting phenomena.
Complex spectrum of spin models for finite-density QCD
Nishimura, Hiromichi; Pangeni, Kamal
2016-01-01
We consider the spectrum of transfer matrix eigenvalues associated with Polyakov loops in lattice QCD at strong coupling. The transfer matrix at finite density is non-Hermitian, and its eigenvalues become complex as a manifestation of the sign problem. We show that the symmetry under charge conjugation and complex conjugation ensures that the eigenvalues are either real or part of a complex conjugate pair, and the complex pairs lead to damped oscillatory behavior in Polyakov loop correlation functions, which also appeared in our previous phenomenological models using complex saddle points. We argue that this effect should be observable in lattice simulations of QCD at finite density.
Modeling Power Systems as Complex Adaptive Systems
Energy Technology Data Exchange (ETDEWEB)
Chassin, David P.; Malard, Joel M.; Posse, Christian; Gangopadhyaya, Asim; Lu, Ning; Katipamula, Srinivas; Mallow, J V.
2004-12-30
Physical analogs have shown considerable promise for understanding the behavior of complex adaptive systems, including macroeconomics, biological systems, social networks, and electric power markets. Many of today's most challenging technical and policy questions can be reduced to a distributed economic control problem. Indeed, economically based control of large-scale systems is founded on the conjecture that the price-based regulation (e.g., auctions, markets) results in an optimal allocation of resources and emergent optimal system control. This report explores the state-of-the-art physical analogs for understanding the behavior of some econophysical systems and deriving stable and robust control strategies for using them. We review and discuss applications of some analytic methods based on a thermodynamic metaphor, according to which the interplay between system entropy and conservation laws gives rise to intuitive and governing global properties of complex systems that cannot be otherwise understood. We apply these methods to the question of how power markets can be expected to behave under a variety of conditions.
Smart modeling and simulation for complex systems practice and theory
Ren, Fenghui; Zhang, Minjie; Ito, Takayuki; Tang, Xijin
2015-01-01
This book aims to provide a description of these new Artificial Intelligence technologies and approaches to the modeling and simulation of complex systems, as well as an overview of the latest scientific efforts in this field such as the platforms and/or the software tools for smart modeling and simulating complex systems. These tasks are difficult to accomplish using traditional computational approaches due to the complex relationships of components and distributed features of resources, as well as the dynamic work environments. In order to effectively model the complex systems, intelligent technologies such as multi-agent systems and smart grids are employed to model and simulate the complex systems in the areas of ecosystem, social and economic organization, web-based grid service, transportation systems, power systems and evacuation systems.
Stability of Rotor Systems: A Complex Modelling Approach
DEFF Research Database (Denmark)
Kliem, Wolfhard; Pommer, Christian; Stoustrup, Jakob
1996-01-01
A large class of rotor systems can be modelled by a complex matrix differential equation of secondorder. The angular velocity of the rotor plays the role of a parameter. We apply the Lyapunov matrix equation in a complex setting and prove two new stability results which are compared with the resu......A large class of rotor systems can be modelled by a complex matrix differential equation of secondorder. The angular velocity of the rotor plays the role of a parameter. We apply the Lyapunov matrix equation in a complex setting and prove two new stability results which are compared...
Mathematical modeling and optimization of complex structures
Repin, Sergey; Tuovinen, Tero
2016-01-01
This volume contains selected papers in three closely related areas: mathematical modeling in mechanics, numerical analysis, and optimization methods. The papers are based upon talks presented on the International Conference for Mathematical Modeling and Optimization in Mechanics, held in Jyväskylä, Finland, March 6-7, 2014 dedicated to Prof. N. Banichuk on the occasion of his 70th birthday. The articles are written by well-known scientists working in computational mechanics and in optimization of complicated technical models. Also, the volume contains papers discussing the historical development, the state of the art, new ideas, and open problems arising in modern continuum mechanics and applied optimization problems. Several papers are concerned with mathematical problems in numerical analysis, which are also closely related to important mechanical models. The main topics treated include: * Computer simulation methods in mechanics, physics, and biology; * Variational problems and methods; minimiz...
Investigating complex networks with inverse models
Wens, Vincent
2014-01-01
Recent advances in neuroscience have motivated the study of network organization in spatially distributed dynamical systems from indirect measurements. However, the associated connectivity estimation, when combined with inverse modeling, is strongly affected by spatial leakage. We formulate this problem in a general framework and develop a new approach to model spatial leakage and limit its effects. It is analytically compared to existing regression-based methods used in electrophysiology, which are shown to yield biased estimates of amplitude and phase couplings.
Complex Entangling Surfaces for AdS and Lifshitz Black Holes?
Fischetti, Sebastian
2014-01-01
We discuss the possible relevance of complex codimension-two extremal surfaces to the the Ryu-Takayanagi holographic entanglement proposal and its covariant Hubeny-Rangamani-Takayanagi (HRT) generalization. Such surfaces live in a complexified bulk spacetime defined by analytic continuation. We identify surfaces of this type for BTZ, Schwarzschild-AdS, and Schwarzschild-Lifshitz planar black holes. Since the dual CFT interpretation for the imaginary part of their areas is unclear, we focus on a straw man proposal relating CFT entropy to the real part of the area alone. For Schwarzschild-AdS and Schwarzschild-Lifshitz, we identify families where the real part of the area agrees with qualitative physical expectations for the appropriate CFT entropy and, in addition, where it is smaller than the area of corresponding real extremal surfaces. It is thus plausible that the CFT entropy is controlled by these complex extremal 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.
Ab initio potential energy surface and bound states for the Kr-OCS complex.
Feng, Eryin; Sun, Chunyan; Yu, Chunhua; Shao, Xi; Huang, Wuying
2011-09-28
The first ab initio potential energy surface of the Kr-OCS complex is developed using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]. The mixed basis sets, aug-cc-pVTZ for the O, C, and S atom, and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d1f) set of midbond functions are used. A potential model is represented by an analytical function whose parameters are fitted numerically to the single point energies computed at 228 configurations. The potential has a T-shaped global minimum and a local linear minimum. The global minimum occurs at R = 7.146 a(0), θ = 105.0° with energy of -270.73 cm(-1). Bound state energies up to J = 9 are calculated for three isotopomers (82)Kr-OCS, (84)Kr-OCS, and (86)Kr-OCS. Analysis of the vibrational wavefunctions and energies suggests the complex can exist in two isomeric forms: T-shaped and quasi-linear. The calculated transition frequencies and spectroscopic constants of the three isotopomers are in good agreement with the experimental values.
A complex autoregressive model and application to monthly temperature forecasts
Directory of Open Access Journals (Sweden)
X. Gu
2005-11-01
Full Text Available A complex autoregressive model was established based on the mathematic derivation of the least squares for the complex number domain which is referred to as the complex least squares. The model is different from the conventional way that the real number and the imaginary number are separately calculated. An application of this new model shows a better forecast than forecasts from other conventional statistical models, in predicting monthly temperature anomalies in July at 160 meteorological stations in mainland China. The conventional statistical models include an autoregressive model, where the real number and the imaginary number are separately disposed, an autoregressive model in the real number domain, and a persistence-forecast model.
Understanding complex urban systems integrating multidisciplinary data in urban models
Gebetsroither-Geringer, Ernst; Atun, Funda; Werner, Liss
2016-01-01
This book is devoted to the modeling and understanding of complex urban systems. This second volume of Understanding Complex Urban Systems focuses on the challenges of the modeling tools, concerning, e.g., the quality and quantity of data and the selection of an appropriate modeling approach. It is meant to support urban decision-makers—including municipal politicians, spatial planners, and citizen groups—in choosing an appropriate modeling approach for their particular modeling requirements. The contributors to this volume are from different disciplines, but all share the same goal: optimizing the representation of complex urban systems. They present and discuss a variety of approaches for dealing with data-availability problems and finding appropriate modeling approaches—and not only in terms of computer modeling. The selection of articles featured in this volume reflect a broad variety of new and established modeling approaches such as: - An argument for using Big Data methods in conjunction with Age...
Modeling complex systems in the geosciences
Balcerak, Ernie
2013-03-01
Many geophysical phenomena can be described as complex systems, involving phenomena such as extreme or "wild" events that often do not follow the Gaussian distribution that would be expected if the events were simply random and uncorrelated. For instance, some geophysical phenomena like earthquakes show a much higher occurrence of relatively large values than would a Gaussian distribution and so are examples of the "Noah effect" (named by Benoit Mandelbrot for the exceptionally heavy rain in the biblical flood). Other geophysical phenomena are examples of the "Joseph effect," in which a state is especially persistent, such as a spell of multiple consecutive hot days (heat waves) or several dry summers in a row. The Joseph effect was named after the biblical story in which Joseph's dream of seven fat cows and seven thin ones predicted 7 years of plenty followed by 7 years of drought.
An accurate three-dimensional potential energy surface for the He-Na2 complex
Institute of Scientific and Technical Information of China (English)
WANG Yue; HUANG WuYing; FENG ErYin; CUI ZhiFeng
2008-01-01
An accurate three-dimensional potential energy surface (PES) for the He-Na2 van der Waals complex was calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connected triple (CCSD(T)) level of theory. A mixed basis set, aug-cc-pVQZ for the He atom and cc-pCVQZ for the sodium atom, and an additional (3s3p2dlf) set of midbond functions were used. The computed inter-action energies in 819 configurations were fitted to a 96-parameter analytic potential model by least squares fitting. The PES has two shallow wells corresponding to the T-shaped structure and the linear configuration, which are located at 12.5a0 and 14 a0 with depths of 1.769 and 1.684 cm-1, respectively. The whole potential energy surface exhibits weak anisotropy. Based on the fitted PES, state-to-state differential cross sections were calculated.
Stumpf, André; Malet, Jean-Philippe; Allemand, Pascal; Skupinski, Grzegorz; Deseilligny, Marc-Pierrot
2013-04-01
Multi-view stereo surface reconstruction from dense terrestrial photographs is being increasingly applied for geoscience applications such as quantitative geomorphology, and a number of different software solution and processing streamlines have been suggested. For image matching, camera self-calibration and bundle block adjustment, most approaches make use of scale-invariant feature transform (SIFT) to identify homologous points in multiple images. SIFT-like point matching is robust to apparent translation, rotation, and scaling of objects in multiple viewing geometries but the number of correctly identified matching points typically declines drastically with increasing angles between the viewpoints. For the application of multi-view stereo of complex landslide scenes, the viewing geometry is often constrained by the local topography and barriers such as rocks and vegetation occluding the target. Under such conditions it is not uncommon to encounter view angle differences of > 30% that hinder the image matching and eventually prohibit the joint estimation of the camera parameters from all views. Recently an affine invariant extension of the SIFT detector (ASIFT) has been demonstrated to provide more robust matches when large view-angle differences become an issue. In this study the ASIFT detector was adopted to detect homologous points in terrestrial photographs preceding 3D reconstruction of different parts (main scarp, toe) of the Super-Sauze landslide (Southern French Alps). 3D surface models for different time periods and different parts of the landslide were derived using the multi-view stereo framework implemented in MicMac (©IGN). The obtained 3D models were compared with reconstructions using the traditional SIFT detectors as well as alternative structure-from-motion implementations. An estimate of the absolute accuracy of the photogrammetric models was obtained through co-registration and comparison with high-resolution terrestrial LiDAR scans.
Surface roughness length dynamic over several different surfaces and its effects on modeling fluxes
Institute of Scientific and Technical Information of China (English)
2006-01-01
<正>Roughness length and zero-plane displacement over three typical surfaces were calculated iteratively by least-square method, which are Yucheng Experimental Station for agriculture surfaces, Qianyanzhou Experimental Station for complex and undulant surfaces, and Changbai Mountains Experimental Station for forest surfaces. On the basis of roughness length dynamic, the effects of roughness length dynamic on fluxes were analyzed with SEBS model. The results indicate that, aerodynamic roughness length changes with vegetation conditions (such as vegetation height, LAI), wind speed, friction velocity and some other factors. In Yucheng and Changbai Mountains Experimental Station, aerodynamic roughness length over the fetch of flux tower changes with vegetation height and LAI obviously, that is, with the increase of LAI, roughness length increases to the peak value firstly, and then decreases. In Qianyanzhou Experimental Station, LAI changes slightly, so the relationship between roughness length and LAI is not obvious. The aerodynamic roughness length of Yucheng and Changbai Mountains Experimental Station changes slightly with wind direction, while aerodynamic roughness length of Qianyanzhou Experimental Station changes obviously with wind direction. The reason for that is the terrain in Yucheng and Changbai Mountains Experimental Station is relatively flat, while in Qianyanzhou Experimental Station the terrain is very undulant and heterogeneous. With the increase of wind speed, aerodynamic roughness length of Yucheng Experimental Station changes slightly, while it decreases obviously in Qianyanzhou Experimental Station and Changbai Mountains Experimental Station. Roughness length dynamic takes great effects on fluxes calculation, and the effects are analyzed by SEBS model. By comparing 1 day averaged roughness length in Yucheng Experimental Station and 5 day averaged roughness length of Qianyanzhou and Changbai Mountains Experimental Station with roughness length
A surface hydrology model for regional vector borne disease models
Tompkins, Adrian; Asare, Ernest; Bomblies, Arne; Amekudzi, Leonard
2016-04-01
Small, sun-lit temporary pools that form during the rainy season are important breeding sites for many key mosquito vectors responsible for the transmission of malaria and other diseases. The representation of this surface hydrology in mathematical disease models is challenging, due to their small-scale, dependence on the terrain and the difficulty of setting soil parameters. Here we introduce a model that represents the temporal evolution of the aggregate statistics of breeding sites in a single pond fractional coverage parameter. The model is based on a simple, geometrical assumption concerning the terrain, and accounts for the processes of surface runoff, pond overflow, infiltration and evaporation. Soil moisture, soil properties and large-scale terrain slope are accounted for using a calibration parameter that sets the equivalent catchment fraction. The model is calibrated and then evaluated using in situ pond measurements in Ghana and ultra-high (10m) resolution explicit simulations for a village in Niger. Despite the model's simplicity, it is shown to reproduce the variability and mean of the pond aggregate water coverage well for both locations and validation techniques. Example malaria simulations for Uganda will be shown using this new scheme with a generic calibration setting, evaluated using district malaria case data. Possible methods for implementing regional calibration will be briefly discussed.
Modelling Complex Relevance Spaces with Copulas
C. Eickhoff (Carsten); A.P. de Vries (Arjen)
2014-01-01
htmlabstractModern relevance models consider a wide range of criteria in order to identify those documents that are expected to satisfy the user's information need. With growing dimensionality of the underlying relevance spaces the need for sophisticated score combination and estimation schemes
The sigma model on complex projective superspaces
Energy Technology Data Exchange (ETDEWEB)
Candu, Constantin; Mitev, Vladimir; Schomerus, Volker [DESY, Hamburg (Germany). Theory Group; Quella, Thomas [Amsterdam Univ. (Netherlands). Inst. for Theoretical Physics; Saleur, Hubert [CEA Saclay, 91 - Gif-sur-Yvette (France). Inst. de Physique Theorique; USC, Los Angeles, CA (United States). Physics Dept.
2009-08-15
The sigma model on projective superspaces CP{sup S-1} {sup vertical} {sup stroke} {sup S} gives rise to a continuous family of interacting 2D conformal field theories which are parametrized by the curvature radius R and the theta angle {theta}. Our main goal is to determine the spectrum of the model, non-perturbatively as a function of both parameters. We succeed to do so for all open boundary conditions preserving the full global symmetry of the model. In string theory parlor, these correspond to volume filling branes that are equipped with a monopole line bundle and connection. The paper consists of two parts. In the first part, we approach the problem within the continuum formulation. Combining combinatorial arguments with perturbative studies and some simple free field calculations, we determine a closed formula for the partition function of the theory. This is then tested numerically in the second part. There we propose a spin chain regularization of the CP{sup S-1} {sup vertical} {sup stroke} {sup S} model with open boundary conditions and use it to determine the spectrum at the conformal fixed point. The numerical results are in remarkable agreement with the continuum analysis. (orig.)
Modeling of type-2 fuzzy cubic B-spline surface for flood data problem in Malaysia
Bidin, Mohd Syafiq; Wahab, Abd. Fatah
2017-08-01
Malaysia possesses a low and sloping land areas which may cause flood. The flood phenomenon can be analyzed if the surface data of the study area can be modeled by geometric modeling. Type-2 fuzzy data for the flood data is defined using type-2 fuzzy set theory in order to solve the uncertainty of complex data. Then, cubic B-spline surface function is used to produce a smooth surface. Three main processes are carried out to find a solution to crisp type-2 fuzzy data which is fuzzification (α-cut operation), type-reduction and defuzzification. Upon conducting these processes, Type-2 Fuzzy Cubic B-Spline Surface Model is applied to visualize the surface data of the flood areas that are complex uncertainty.
Non-commutative Complex Projective Spaces and the Standard Model
Dolan, Brian P
2003-01-01
The standard model fermion spectrum, including a right handed neutrino, can be obtained as a zero-mode of the Dirac operator on a space which is the product of complex projective spaces of complex dimension two and three. The construction requires the introduction of topologically non-trivial background gauge fields. By borrowing from ideas in Connes' non-commutative geometry and making the complex spaces `fuzzy' a matrix approximation to the fuzzy space allows for three generations to emerge...
A musculoskeletal model of the elbow joint complex
Gonzalez, Roger V.; Barr, Ronald E.; Abraham, Lawrence D.
1993-01-01
This paper describes a musculoskeletal model that represents human elbow flexion-extension and forearm pronation-supination. Musculotendon parameters and the skeletal geometry were determined for the musculoskeletal model in the analysis of ballistic elbow joint complex movements. The key objective was to develop a computational model, guided by optimal control, to investigate the relationship among patterns of muscle excitation, individual muscle forces, and movement kinematics. The model was verified using experimental kinematic, torque, and electromyographic data from volunteer subjects performing both isometric and ballistic elbow joint complex movements. In general, the model predicted kinematic and muscle excitation patterns similar to what was experimentally measured.
Cellular Potts modeling of complex multicellular behaviors in tissue morphogenesis.
Hirashima, Tsuyoshi; Rens, Elisabeth G; Merks, Roeland M H
2017-06-01
Mathematical modeling is an essential approach for the understanding of complex multicellular behaviors in tissue morphogenesis. Here, we review the cellular Potts model (CPM; also known as the Glazier-Graner-Hogeweg model), an effective computational modeling framework. We discuss its usability for modeling complex developmental phenomena by examining four fundamental examples of tissue morphogenesis: (i) cell sorting, (ii) cyst formation, (iii) tube morphogenesis in kidney development, and (iv) blood vessel formation. The review provides an introduction for biologists for starting simulation analysis using the CPM framework. © 2017 Japanese Society of Developmental Biologists.
DEFF Research Database (Denmark)
Snabe, Torben; Røder, Gustav Andreas; Neves-Petersen, Maria Teresa;
2005-01-01
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...... procedure can be used for covalent immobilisation of MHC class II complexes. The results open for the development of efficient T cell sensors, sensors for recognition of peptides of pathogenic origin, as well as other applications that may benefit from oriented immobilisation of MHC proteins....
Model Reduction for Complex Hyperbolic Networks
Himpe, Christian; Ohlberger, Mario
2013-01-01
We recently introduced the joint gramian for combined state and parameter reduction [C. Himpe and M. Ohlberger. Cross-Gramian Based Combined State and Parameter Reduction for Large-Scale Control Systems. arXiv:1302.0634, 2013], which is applied in this work to reduce a parametrized linear time-varying control system modeling a hyperbolic network. The reduction encompasses the dimension of nodes and parameters of the underlying control system. Networks with a hyperbolic structure have many app...
Efficient Electromagnetic Modelling of Complex Structures
Tobon Vasquez, Jorge Alberto
2014-01-01
Part 1. Space vehicles re-entering earth's atmosphere produce a shock wave which in turns results in a bow of plasma around the vehicle body. This plasma signicantly affects all radio links between the vehicle and ground, since the electron plasma frequency reaches beyond several GHz. In this work, a model of the propagation in plasma issue is developed. The radiofrequency propagation from/to antennae installed aboard the vehicle to the ground stations (or Data Relay Satellites) can be predic...
Modeling of Complex Mixtures: JP-8 Toxicokinetics
2008-10-01
diffusion, including metabolic loss via the cytochrome P-450 system, described by non-linear Michaelis - Menten kinetics as shown in the following...point. Inhalation and iv were the dose routes for the rat study. The modelers used saturable ( Michaelis - Menten ) kinetics as well as a second... Michaelis - Menten liver metabolic constants for n-decane have been measured (Km = 1.5 mg/L and Vmax = 0.4 mg/hour) using rat liver slices in a vial
Energy Technology Data Exchange (ETDEWEB)
Olin, M.; Valkiainen, M.; Aalto, H. [VTT Chemical Technology, Espoo (Finland)
1997-12-01
This report includes both experimental and modelling parts. Also, a novel approach to the diffusion experiments is introduced, where ions of the same electric charge diffuse in opposite directions through the same rock sample. Six rock-types from Olkiluoto radioactive waste disposal investigation site were used in the experiments: granite, weathered granite, mica gneiss, weathered mica gneiss, tonalite and altered mica gneiss/migmatite. The experiments consisted of the determination of the effective diffusion coefficient and the rock capacity factor for tritium, chloride (Cl-36) and sodium (Na-22). The modelling consisted of a chemical model for small pores (< 100 nm), a model for counter ion diffusion and models for the laboratory experiments. 21 refs.
Saito, T.; Koopal, L.K.; Nagasaki, S.; Tanaka, S.
2008-01-01
Adsorption of randomly branched polyelectrolytes, hairy particles and internally structured macromolecules, collectively denoted as heterogeneously charged nanoparticles, on charged surfaces is important in. many technological and natural processes. In this paper, we will focus on (1) the charge
Saito, T.; Koopal, L.K.; Nagasaki, S.; Tanaka, S.
2008-01-01
Adsorption of randomly branched polyelectrolytes, hairy particles and internally structured macromolecules, collectively denoted as heterogeneously charged nanoparticles, on charged surfaces is important in. many technological and natural processes. In this paper, we will focus on (1) the charge reg
Toward Modeling the Intrinsic Complexity of Test Problems
Shoufan, Abdulhadi
2017-01-01
The concept of intrinsic complexity explains why different problems of the same type, tackled by the same problem solver, can require different times to solve and yield solutions of different quality. This paper proposes a general four-step approach that can be used to establish a model for the intrinsic complexity of a problem class in terms of…
Directory of Open Access Journals (Sweden)
M. Eby
2013-05-01
Full Text Available Both historical and idealized climate model experiments are performed with a variety of Earth system models of intermediate complexity (EMICs as part of a community contribution to the Intergovernmental Panel on Climate Change Fifth Assessment Report. Historical simulations start at 850 CE and continue through to 2005. The standard simulations include changes in forcing from solar luminosity, Earth's orbital configuration, CO2, additional greenhouse gases, land use, and sulphate and volcanic aerosols. In spite of very different modelled pre-industrial global surface air temperatures, overall 20th century trends in surface air temperature and carbon uptake are reasonably well simulated when compared to observed trends. Land carbon fluxes show much more variation between models than ocean carbon fluxes, and recent land fluxes appear to be slightly underestimated. It is possible that recent modelled climate trends or climate–carbon feedbacks are overestimated resulting in too much land carbon loss or that carbon uptake due to CO2 and/or nitrogen fertilization is underestimated. Several one thousand year long, idealized, 2 × and 4 × CO2 experiments are used to quantify standard model characteristics, including transient and equilibrium climate sensitivities, and climate–carbon feedbacks. The values from EMICs generally fall within the range given by general circulation models. Seven additional historical simulations, each including a single specified forcing, are used to assess the contributions of different climate forcings to the overall climate and carbon cycle response. The response of surface air temperature is the linear sum of the individual forcings, while the carbon cycle response shows a non-linear interaction between land-use change and CO2 forcings for some models. Finally, the preindustrial portions of the last millennium simulations are used to assess historical model carbon-climate feedbacks. Given the specified forcing, there
Fluid flow modeling in complex areas*, **
Directory of Open Access Journals (Sweden)
Poullet Pascal
2012-04-01
Full Text Available We show first results of 3D simulation of sea currents in a realistic context. We use the full Navier–Stokes equations for incompressible viscous fluid. The problem is solved using a second order incremental projection method associated with the finite volume of the staggered (MAC scheme for the spatial discretization. After validation on classical cases, it is used in a numerical simulation of the Pointe à Pitre harbour area. The use of the fictious domain method permits us to take into account the complexity of bathymetric data and allows us to work with regular meshes and thus preserves the efficiency essential for a 3D code. Dans cette étude, nous présentons les premiers résultats de simulation d’un écoulement d’un fluide incompressible visqueux dans un contexte environnemental réel. L’approche utilisée utilise une méthode de domaines fictifs pour une prise en compte d’un domaine physique tridimensionnel très irrégulier. Le schéma numérique combine un schéma de projection incrémentale et des volumes finis utilisant des volumes de contrôle adaptés à un maillage décalé. Les tests de validation sont menés pour les cas tests de la cavité double entraînée ainsi que l’écoulement dans un canal avec un obstacle placé de manière asymmétrique.
A complex magnetic structure of ultrathin Fe films on Rh (001) surfaces
Energy Technology Data Exchange (ETDEWEB)
Takada, Masaki [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Lana Gastelois, Pedro [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Servico de Nanotecnologia, Centro de Desenvolvimento da Tecnologia Nuclear, 31270-901 BeloHorizonte, MG (Brazil); Przybylski, Marek, E-mail: mprzybyl@mpi-halle.de [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, 30-059 Krakow (Poland); Kirschner, Juergen [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Naturwissenschaftliche Fakultaet II, Martin-Luther-Universitaet Halle-Wittenberg, 06120 Halle (Germany)
2013-03-15
We conducted a structural and magnetic analysis of ultrathin Fe films on Rh (001) surfaces by using low electron energy diffraction (LEED), magneto-optical Kerr effects (MOKE) and spin-polarized scanning tunneling microscopy (SP-STM). The films in the investigated thickness range up to 6 monolayers (ML) are pseudomorphic to the Rh (001) substrate. While Fe films thinner than 3 ML grow layer-by-layer at room temperature (RT), Fe films thicker than 4 ML form islands. 1 ML Fe films do not show any hysteresis loops even at low temperature. Polar hysteresis loops for the 2 ML and 3 ML thick films appear at low temperatures. When 1 ML thick Fe films were studied by Cr- and Fe-coated W tips, a (2 Multiplication-Sign 3) and stripe structures were observed, respectively. The structures originate from a complex magnetic structure of 1 ML Fe. Based on the SP-STM results we propose a spin configuration model of a 1 ML Fe film. - Highlights: Black-Right-Pointing-Pointer We studied structural and magnetic properties of Fe films grown on an Rh (001). Black-Right-Pointing-Pointer MOKE measurements revealed that Fe films thicker than 2 ML are ferromagnetic at 5 K. Black-Right-Pointing-Pointer Fe films with thickness of 2 ML and 3 ML exhibit out-of-plane magnetization, those thicker than 4 ML show in-plane magnetization. Black-Right-Pointing-Pointer 1 ML Fe films have a complex magnetic configuration with zero net magnetization. Black-Right-Pointing-Pointer A spin configuration model of 1 ML Fe is proposed based on an SP-STM observation.
A two-surface plasticity model for stiff clay
2015-01-01
This paper presents a constitutive model for describing some important features of the behavior of natural stiff clay evidenced experimentally such as the limited elastic zone, the presence of strain hardening and softening, and the smooth transition from elastic behavior to a plastic one. The model, namely ACC-2, is an adapted Modified Cam Clay model with two yield surfaces: similarly to bounding surface plasticity theory, an additional yield surface?namely Inner yield surface?was adopted to...
A NUMERICAL INVESTIGATION INTO ELECTROOSMOTIC FLOW IN MICROCHANNELS WITH COMPLEX WAVY SURFACES
Directory of Open Access Journals (Sweden)
Her-Terng Yau
2011-01-01
Full Text Available This study investigates the flow characteristics of electroosmotic flow in a microchannel with complex wavy surfaces. A general method of coordinate transformation is used to solve the governing equations describing the electroosmotic flow in the microchannel. Numerical simulations are performed to analyze the effects of wave amplitude on the electrical field, flow streamlines, and flow fields in the microchannel. The simulation results show that, compared to a traditional pressure-driven flow, flow recirculation is not developed in the electroosmotic flow in a microchannel with complex wavy surfaces. The simulations also show that the electrical field and velocity profiles change along the channel in the region of wavy surfaces. Non-flat velocity profiles are observed in different cross-sections of the channel in the region of wavy surfaces.
Ghosh, Arpita; Dastidar, Manisha Ghosh; Sreekrishnan, T R
2017-02-01
Bioremediation of the Cr complex dye (Acid black 52) was performed in batch and continuous modes using growing Aspergillus tamarii. The removal of Cu which may be present as an impurity was 100% at 100 mg/L initial dye concentration. The removal of color and Cr decreased from 87% to 4% and from 92% to 8%, respectively, by increasing dye concentration from 100 to 5000 mg/L in batch mode. The removal of color and Cr increased from 27% to 67.8% and from 32% to 72%, respectively, with increasing hydraulic retention time from 28 to 220 h at 100 mg/L dye concentration in continuous mode. For optimization of color removal using response surface methodology (RSM) the ranges of parameters were kept at dye concentration: 200-500 mg/L; pH: 4-6 and time: 35-50 hours. Maximum color removal suggested by the model was 85.6809% at initial dye concentration 200 mg/L, pH 5.25 and time 50 h. The validation experiments in batch and continuous modes were conducted at the optimum conditions as suggested by the RSM model. The theoretical and experimental responses of color removal were in close agreement in batch mode. The scanning electron microscopy, energy dispersive X-ray analysis, transmission electron microscopy and gas chromatography-mass spectroscopy analyses indicated biosorption and biodegradation of dye.
Coping with Complexity Model Reduction and Data Analysis
Gorban, Alexander N
2011-01-01
This volume contains the extended version of selected talks given at the international research workshop 'Coping with Complexity: Model Reduction and Data Analysis', Ambleside, UK, August 31 - September 4, 2009. This book is deliberately broad in scope and aims at promoting new ideas and methodological perspectives. The topics of the chapters range from theoretical analysis of complex and multiscale mathematical models to applications in e.g., fluid dynamics and chemical kinetics.
Supply Chain as Complex Adaptive System and Its Modeling
Institute of Scientific and Technical Information of China (English)
MingmingWang
2004-01-01
Supply chain is a complex, hierarchical, integrated, open and dynamic network.Every node in the network is an independent business unit that unites other organizations to develop its value, the competition and cooperation between these units are basic impetus of the development and evolution of the supply chain system. The characteristics of supply chain as a complex adaptive system and its modeling are discussed in this paper, and use an example demonstrating the feasibility of CAS modeling in supply chain management study.
Reduction of the complexity of product modelling by modularisation
DEFF Research Database (Denmark)
Andreasen, Mogens Myrup
1998-01-01
The complexity in handling product aspects in design and production may be reduced by using approaches, which are applied in the field of modular engineering. This unit-oriented "spelling" of products, leading to product models with encapsulation, is introduced.......The complexity in handling product aspects in design and production may be reduced by using approaches, which are applied in the field of modular engineering. This unit-oriented "spelling" of products, leading to product models with encapsulation, is introduced....
Reduction of the complexity of product modelling by modularisation
DEFF Research Database (Denmark)
Andreasen, Mogens Myrup
1998-01-01
The complexity in handling product aspects in design and production may be reduced by using approaches, which are applied in the field of modular engineering. This unit-oriented "spelling" of products, leading to product models with encapsulation, is introduced.......The complexity in handling product aspects in design and production may be reduced by using approaches, which are applied in the field of modular engineering. This unit-oriented "spelling" of products, leading to product models with encapsulation, is introduced....
Modeling of laser induced periodic surface structures
Skolski, J.Z.P.; Römer, G.R.B.E.; Huis in 't Veld, A.J.; Mitko, V.S.; Obona, J.V.; Ocelik, V.; Hosson, J.T.M. de
2010-01-01
In surfaces irradiated by short laser pulses, Laser Induced Periodic Surface Structures (LIPSS) have been observed on all kind of materials for over forty years. These LIPSS, also referred to as ripples, consist of wavy surfaces with periodicity equal or smaller than the wavelength of the laser radi
Model Analysis of Complex Systems Behavior using MADS
Vesselinov, V. V.; O'Malley, D.
2016-12-01
Evaluation of robustness (reliability) of model predictions is challenging for models representing complex system behavior. Frequently in science and engineering applications related to complex systems, several alternative physics models may describe the available data equally well and are physically reasonable based on the available conceptual understanding. However, these alternative models could give very different predictions about the future states of the analyzed system. Furthermore, in the case of complex systems, we often must do modeling with an incomplete understanding of the underlying physical processes and model parameters. The analyses of model predictions representing complex system behavior are particularly challenging when we are quantifying uncertainties of rare events in the model prediction space that can have major consequences (also called "black swans"). These types of analyses are also computationally challenging. Here, we demonstrate the application of a general high-performance computational tool for Model Analysis & Decision Support (MADS; http://mads.lanl.gov) which can be applied to perform analyses using any external physics or systems model. The coupling between MADS and the external model can be performed using different methods. MADS is implemented in Julia, a high-level, high-performance dynamic programming language for technical computing (http://mads.lanl.gov/, https://github.com/madsjulia/Mads.jl, http://mads.readthedocs.org). MADS has been applied to perform analyses for environmental-management and water-energy-food nexus problems. To demonstrate MADS capabilities and functionalities, we analyze a series of synthetic problems consistent with actual real-world problems.
Applications of Nonlinear Dynamics Model and Design of Complex Systems
In, Visarath; Palacios, Antonio
2009-01-01
This edited book is aimed at interdisciplinary, device-oriented, applications of nonlinear science theory and methods in complex systems. In particular, applications directed to nonlinear phenomena with space and time characteristics. Examples include: complex networks of magnetic sensor systems, coupled nano-mechanical oscillators, nano-detectors, microscale devices, stochastic resonance in multi-dimensional chaotic systems, biosensors, and stochastic signal quantization. "applications of nonlinear dynamics: model and design of complex systems" brings together the work of scientists and engineers that are applying ideas and methods from nonlinear dynamics to design and fabricate complex systems.
Rational Characterization Complex Geology Model——Macro Velocity Model
Institute of Scientific and Technical Information of China (English)
SongWei
2004-01-01
The accuracy of migration velocity construction is always a key problem of the image quality of pre-stack depth migration. The velocity model construction process is a process from an unknown to unknown iteration procedure and involves three important steps -- model building, migration and model modification. It is necessary to rationally describe the velocity model, according to the complexity of the problem. Taking the Marmousi model as a study object, We established some standards for a rational description of the velocity model on the basis of different velocity space scales, analysis varieties of travel time, and image quality. It is considered that for any given seismic data gathered in the migration velocity model the space wavelength of velocity, which should be expressed in variation of space wavelength of various frequency contents, appears in the seismic data. Some space wavelengths, which are necessary for a description of the model velocity field, are also varying with the layer complexity. For a simple layer velocity structure it is sufficient to apply a simple velocity model (the space wavelength is large enough), whereas, for a complicated layer velocity structure it is necessary to take a velocity model of a more precise scale. In fact, when we establish a velocity model, it is difficult to describe the velocity model at a full space scale, so it is important to limit the space scale of the velocity model according to the complexity of a layer structure and establish a rational macro velocity model.
Formation of oxygen complexes in controlled atmosphere at surface of doped glassy carbon
Indian Academy of Sciences (India)
Aleksandra A Perić-Grujić; Tatjana M Vasiljević; Olivera M Nešković; Miomir V Veljković; Zoran V Laušević; Mila D Laušević
2006-10-01
The effects of boron and phosphorus incorporation in phenolic resin precursor to the oxidation resistance of glassy carbon have been studied. In order to reveal the nature and composition of the oxygen complexes formed at the surface of doped glassy carbon, under controlled atmosphere, the surface of the samples was cleaned under vacuum up to 1273 K. Specific functional groups, subsequently formed under dry CO2 or O2 atmosphere on the surface of boron-doped and phosphorus-doped glassy carbon samples, were examined using the temperature-programmed desorption method combined with mass spectrometric analysis. Characterization of surface properties of undoped and doped samples has shown that in the presence of either boron or phosphorus heteroatoms, a lower amount of oxygen complexes formed after CO2 exposure, while, typically, higher amount of oxygen complexes formed after O2 exposure. It has been concluded that the surface of undoped glassy carbon has a greater affinity towards CO2, while in the presence of either boron or phosphorus heteroatoms, the glassy carbon surface affinity becomes greater towards O2, under experimental conditions.
Hybrid Surface Mesh Adaptation for Climate Modeling
Institute of Scientific and Technical Information of China (English)
Ahmed Khamayseh; Valmor de Almeida; Glen Hansen
2008-01-01
Solution-driven mesh adaptation is becoming quite popular for spatial error control in the numerical simulation of complex computational physics applications, such as climate modeling. Typically, spatial adaptation is achieved by element subdivision (h adaptation) with a primary goal of resolving the local length scales of interest. A second, lesspopular method of spatial adaptivity is called "mesh motion" (r adaptation); the smooth repositioning of mesh node points aimed at resizing existing elements to capture the local length scales. This paper proposes an adaptation method based on a combination of both element subdivision and node point repositioning (rh adaptation). By combining these two methods using the notion of a mobility function, the proposed approach seeks to increase the flexibility and extensibility of mesh motion algorithms while providing a somewhat smoother transition between refined regions than is pro-duced by element subdivision alone. Further, in an attempt to support the requirements of a very general class of climate simulation applications, the proposed method is de-signed to accommodate unstructured, polygonal mesh topologies in addition to the most popular mesh types.
Microscopic Analysis and Modeling of Airport Surface Sequencing Project
National Aeronautics and Space Administration — The complexity and interdependence of operations on the airport surface motivate the need for a comprehensive and detailed, yet flexible and validated analysis and...
Unified Modeling of Complex Real-Time Control Systems
Hai, He; Chi-Lan, Cai
2011-01-01
Complex real-time control system is a software dense and algorithms dense system, which needs modern software engineering techniques to design. UML is an object-oriented industrial standard modeling language, used more and more in real-time domain. This paper first analyses the advantages and problems of using UML for real-time control systems design. Then, it proposes an extension of UML-RT to support time-continuous subsystems modeling. So we can unify modeling of complex real-time control systems on UML-RT platform, from requirement analysis, model design, simulation, until generation code.
Multiscale vascular surface model generation from medical imaging data using hierarchical features.
Bekkers, Eric J; Taylor, Charles A
2008-03-01
Computational fluid dynamics (CFD) modeling of blood flow from image-based patient specific models can provide useful physiologic information for guiding clinical decision making. A novel method for the generation of image-based, 3-D, multiscale vascular surface models for CFD is presented. The method generates multiscale surfaces based on either a linear triangulated or a globally smooth nonuniform rational B-spline (NURB) representation. A robust local curvature analysis is combined with a novel global feature analysis to set mesh element size. The method is particularly useful for CFD modeling of complex vascular geometries that have a wide range of vasculature size scales, in conditions where 1) initial surface mesh density is an important consideration for balancing surface accuracy with manageable size volumetric meshes, 2) adaptive mesh refinement based on flow features makes an underlying explicit smooth surface representation desirable, and 3) semi-automated detection and trimming of a large number of inlet and outlet vessels expedites model construction.
Understanding complex urban systems multidisciplinary approaches to modeling
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...
Size and complexity in model financial systems.
Arinaminpathy, Nimalan; Kapadia, Sujit; May, Robert M
2012-11-06
The global financial crisis has precipitated an increasing appreciation of the need for a systemic perspective toward financial stability. For example: What role do large banks play in systemic risk? How should capital adequacy standards recognize this role? How is stability shaped by concentration and diversification in the financial system? We explore these questions using a deliberately simplified, dynamic model of a banking system that combines three different channels for direct transmission of contagion from one bank to another: liquidity hoarding, asset price contagion, and the propagation of defaults via counterparty credit risk. Importantly, we also introduce a mechanism for capturing how swings in "confidence" in the system may contribute to instability. Our results highlight that the importance of relatively large, well-connected banks in system stability scales more than proportionately with their size: the impact of their collapse arises not only from their connectivity, but also from their effect on confidence in the system. Imposing tougher capital requirements on larger banks than smaller ones can thus enhance the resilience of the system. Moreover, these effects are more pronounced in more concentrated systems, and continue to apply, even when allowing for potential diversification benefits that may be realized by larger banks. We discuss some tentative implications for policy, as well as conceptual analogies in ecosystem stability and in the control of infectious diseases.
Size and complexity in model financial systems
Arinaminpathy, Nimalan; Kapadia, Sujit; May, Robert M.
2012-01-01
The global financial crisis has precipitated an increasing appreciation of the need for a systemic perspective toward financial stability. For example: What role do large banks play in systemic risk? How should capital adequacy standards recognize this role? How is stability shaped by concentration and diversification in the financial system? We explore these questions using a deliberately simplified, dynamic model of a banking system that combines three different channels for direct transmission of contagion from one bank to another: liquidity hoarding, asset price contagion, and the propagation of defaults via counterparty credit risk. Importantly, we also introduce a mechanism for capturing how swings in “confidence” in the system may contribute to instability. Our results highlight that the importance of relatively large, well-connected banks in system stability scales more than proportionately with their size: the impact of their collapse arises not only from their connectivity, but also from their effect on confidence in the system. Imposing tougher capital requirements on larger banks than smaller ones can thus enhance the resilience of the system. Moreover, these effects are more pronounced in more concentrated systems, and continue to apply, even when allowing for potential diversification benefits that may be realized by larger banks. We discuss some tentative implications for policy, as well as conceptual analogies in ecosystem stability and in the control of infectious diseases. PMID:23091020
Closed surface modeling with helical line measurement data
Institute of Scientific and Technical Information of China (English)
LI Ruqiong; LI Guanghu; WANG Yuhan
2007-01-01
Models for surface modeling of free-form surface and massive data points are becoming an important feature in commercial computer aided design/computer-aided manu- facturing software. However, there are many problems to be solved in this area, especially for closed free-form surface modeling. This article presents an effective method for cloud data closed surface modeling from asynchronous profile modeling measurement. It includes three steps: first, the cloud data are preprocessed for smoothing; second, a helical line is segmented to form triangle meshes; and third, Bezier surface patches are created over a triangle mesh and trimmed to shape on an entire surface. In the end, an illustrative example of shoe last surface modeling is given to show the availability of this method.
A marketing mix model for a complex and turbulent environment
Directory of Open Access Journals (Sweden)
R. B. Mason
2007-12-01
Full Text Available Purpose: This paper is based on the proposition that the choice of marketing tactics is determined, or at least significantly influenced, by the nature of the companys external environment. It aims to illustrate the type of marketing mix tactics that are suggested for a complex and turbulent environment when marketing and the environment are viewed through a chaos and complexity theory lens. Design/Methodology/Approach: Since chaos and complexity theories are proposed as a good means of understanding the dynamics of complex and turbulent markets, a comprehensive review and analysis of literature on the marketing mix and marketing tactics from a chaos and complexity viewpoint was conducted. From this literature review, a marketing mix model was conceptualised.Findings: A marketing mix model considered appropriate for success in complex and turbulent environments was developed. In such environments, the literature suggests destabilising marketing activities are more effective, whereas stabilising type activities are more effective in simple, stable environments. Therefore the model proposes predominantly destabilising type tactics as appropriate for a complex and turbulent environment such as is currently being experienced in South Africa. Implications: This paper is of benefit to marketers by emphasising a new way to consider the future marketing activities of their companies. How this model can assist marketers and suggestions for research to develop and apply this model are provided. It is hoped that the model suggested will form the basis of empirical research to test its applicability in the turbulent South African environment. Originality/Value: Since businesses and markets are complex adaptive systems, using complexity theory to understand how to cope in complex, turbulent environments is necessary, but has not been widely researched. In fact, most chaos and complexity theory work in marketing has concentrated on marketing strategy, with
Backward Causation in Complex Action Model --- Superdeterminism and Transactional Interpretations
Nielsen, Holger B
2010-01-01
It is shown that the transactional interpretation of quantum mechanics being referred back to Feynman-Wheeler's time reversal symmetric radiation theory has reminiscences to our complex action model. In this complex action model the initial conditions are in principle even calculable. Thus it philosophically points towards superdeterminism, but really the Bell theorem problem is solved in our model of complex action by removing the significance of signals running slower than by light velocity. Our model as earlier published predicts that LHC should have some failure before reaching to have produced as many Higgs-particles as would have been produced the SSC accelerator. In the present article, we point out that a cardgame involving whether to restrict LHC-running as we have proposed to test our model will under all circumstances be a success.
Topic, Wendy C.; Jäger, Wolfgang
2005-08-01
Rotational spectra of the weakly bound He-HCCCN and He-DCCCN van der Waals complexes were observed using a pulsed-nozzle Fourier-transform microwave spectrometer in the 7-26-GHz frequency region. Nuclear quadrupole hyperfine structures due to the N14 and D nuclei (both with nuclear-spin quantum number I =1) were resolved and assigned. Both strong a and weaker b-type transitions were observed and the assigned transitions were used to fit the parameters of a distortable asymmetric rotor model. The dimers are floppy, near T-shaped complexes. Three intermolecular potential-energy surfaces were calculated using the coupled-cluster method with single and double excitations and noniterative inclusion of triple excitations. Bound-state rotational energy levels supported by these surfaces were determined. The quality of the potential-energy surfaces was assessed by comparing the experimental and calculated transition frequencies and also the corresponding spectroscopic parameters. Simple scaling of the surfaces improved both the transition frequencies and spectroscopic constants. Five other recently reported surfaces [O. Akin-Ojo, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 119, 8379 (2003)], calculated using a variety of methods, and their agreement with spectroscopic properties of He-HCCCN are discussed.
Complexity vs. Simplicity: Tradeoffs in Integrated Water Resources Models
Gonda, J.; Elshorbagy, A. A.; Wheater, H. S.; Razavi, S.
2014-12-01
Integrated Water Resources Management is an interdisciplinary approach to managing water. Integration often involves linking hydrologic processes with socio-economic development. When implemented through a simulation or optimization model, complexities arise. This complexity is due to the large data requirements, making it difficult to implement by the end users. Not only is computational efficiency at stake, but it becomes cumbersome to future model users. To overcome this issue the model may be simplified through emulation, at the expense of information loss. Herein lies a tradeoff: Complexity involved in an accurate, detailed model versus the transparency and saliency of a simplified model. This presentation examines the role of model emulation towards simplifying a water allocation model. The case study is located in Southern Alberta, Canada. Water here is allocated between agricultural, municipal, environmental and energy sectors. Currently, water allocation is modeled through a detailed optimization model, WRMM. Although WRMM can allocate water on a priority basis, it lacks the simplicity needed by the end user. The proposed System Dynamics-based model, SWAMP 2.0, emulates this optimization model, utilizing two scales of complexity. A regional scale spatially aggregates individual components, reducing the complexity of the original model. A local scale retains the original detail, and is contained within the regional scale. This two tiered emulation presents relevant spatial scales to water managers, who may not be interested in all the details of WRMM. By evaluating the accuracy of SWAMP 2.0 against the original allocation model, the tradeoff of accuracy for simplicity can be further realized.
BlenX-based compositional modeling of complex reaction mechanisms
Zámborszky, Judit; 10.4204/EPTCS.19.6
2010-01-01
Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model buildin...
Generalized complex geometry, generalized branes and the Hitchin sigma model
Energy Technology Data Exchange (ETDEWEB)
Zucchini, Roberto E-mail: zucchinir@bo.infn.it
2005-03-01
Hitchin's generalized complex geometry has been shown to be relevant in compactifications of superstring theory with fluxes and is expected to lead to a deeper understanding of mirror symmetry. Gualtieri's notion of generalized complex submanifold seems to be a natural candidate for the description of branes in this context. Recently, we introduced a Batalin-Vilkovisky field theoretic realization of generalized complex geometry, the Hitchin sigma model, extending the well known Poisson sigma model. In this paper, exploiting Gualtieri's formalism, we incorporate branes into the model. A detailed study of the boundary conditions obeyed by the world sheet fields is provided. Finally, it is found that, when branes are present, the classical Batalin-Vilkovisky cohomology contains an extra sector that is related non trivially to a novel cohomology associated with the branes as generalized complex submanifolds. (author)
Generalized complex geometry, generalized branes and the Hitchin sigma model
Zucchini, R
2005-01-01
Hitchin's generalized complex geometry has been shown to be relevant in compactifications of superstring theory with fluxes and is expected to lead to a deeper understanding of mirror symmetry. Gualtieri's notion of generalized complex submanifold seems to be a natural candidate for the description of branes in this context. Recently, we introduced a field theoretic realization of generalized complex geometry, the Hitchin sigma model, extending the well known Poisson sigma model. In this paper, exploiting Gualtieri's formalism, we incorporate branes into the model. A detailed study of the boundary conditions obeyed by the world sheet fields is provided. Finally, it is found that, when branes are present, the classical Batalin--Vilkovisky cohomology contains an extra sector that is related non trivially to a novel cohomology associated with the branes as generalized complex submanifolds.
Finite element analysis to model complex mitral valve repair.
Labrosse, Michel; Mesana, Thierry; Baxter, Ian; Chan, Vincent
2016-01-01
Although finite element analysis has been used to model simple mitral repair, it has not been used to model complex repair. A virtual mitral valve model was successful in simulating normal and abnormal valve function. Models were then developed to simulate an edge-to-edge repair and repair employing quadrangular resection. Stress contour plots demonstrated increased stresses along the mitral annulus, corresponding to the annuloplasty. The role of finite element analysis in guiding clinical practice remains undetermined.
Surface CUrrents from a Diagnostic model (SCUD): Pacific
National Oceanic and Atmospheric Administration, Department of Commerce — The SCUD data product is an estimate of upper-ocean velocities computed from a diagnostic model (Surface CUrrents from a Diagnostic model). This model makes daily...
Han, Xuesong; Li, Haiyan; Zhao, Fu
2017-07-01
Particle-fluid based surface generation process has already become one of the most important materials processing technology for many advanced materials such as optical crystal, ceramics and so on. Most of the particle-fluid based surface generation technology involves two key process: chemical reaction which is responsible for surface softening; physical behavior which is responsible for materials removal/deformation. Presently, researchers cannot give a reasonable explanation about the complex process in the particle-fluid based surface generation technology because of the small temporal-spatial scale and the concurrent influence of physical-chemical process. Molecular dynamics (MD) method has already been proved to be a promising approach for constructing effective model of atomic scale phenomenon and can serve as a predicting simulation tool in analyzing the complex surface generation mechanism and is employed in this research to study the essence of surface generation. The deformation and piles of water molecule is induced with the feeding of abrasive particle which justifies the property mutation of water at nanometer scale. There are little silica molecule aggregation or materials removal because the water-layer greatly reduce the strength of mechanical interaction between particle and materials surface and minimize the stress concentration. Furthermore, chemical effect is also observed at the interface: stable chemical bond is generated between water and silica which lead to the formation of silconl and the reaction rate changes with the amount of water molecules in the local environment. Novel ring structure is observed in the silica surface and it is justified to be favored of chemical reaction with water molecule. The siloxane bond formation process quickly strengthened across the interface with the feeding of abrasive particle because of the compressive stress resulted by the impacting behavior.
Directory of Open Access Journals (Sweden)
Xuesong Han
2017-07-01
Full Text Available Particle-fluid based surface generation process has already become one of the most important materials processing technology for many advanced materials such as optical crystal, ceramics and so on. Most of the particle-fluid based surface generation technology involves two key process: chemical reaction which is responsible for surface softening; physical behavior which is responsible for materials removal/deformation. Presently, researchers cannot give a reasonable explanation about the complex process in the particle-fluid based surface generation technology because of the small temporal-spatial scale and the concurrent influence of physical-chemical process. Molecular dynamics (MD method has already been proved to be a promising approach for constructing effective model of atomic scale phenomenon and can serve as a predicting simulation tool in analyzing the complex surface generation mechanism and is employed in this research to study the essence of surface generation. The deformation and piles of water molecule is induced with the feeding of abrasive particle which justifies the property mutation of water at nanometer scale. There are little silica molecule aggregation or materials removal because the water-layer greatly reduce the strength of mechanical interaction between particle and materials surface and minimize the stress concentration. Furthermore, chemical effect is also observed at the interface: stable chemical bond is generated between water and silica which lead to the formation of silconl and the reaction rate changes with the amount of water molecules in the local environment. Novel ring structure is observed in the silica surface and it is justified to be favored of chemical reaction with water molecule. The siloxane bond formation process quickly strengthened across the interface with the feeding of abrasive particle because of the compressive stress resulted by the impacting behavior.
Integrating Sound Scattering Measurements in the Design of Complex Architectural Surfaces
DEFF Research Database (Denmark)
Peters, Brady
2010-01-01
is recognized to be one of the most important factors in predicting the computational prediction of acoustic performance. This paper proposes a workflow for the design of complex architectural surfaces and the prediction of their sound scattering properties. This workflow includes the development...
The Complexity of Identifying Ryu-Takayanagi Surfaces in AdS3/CFT2
Bao, Ning
2016-01-01
We present a constructive algorithm for the determination of Ryu-Takayanagi surfaces in AdS3/CFT2 which exploits previously noted connections between holographic entanglement entropy and max-flow/min-cut. We then characterize its complexity as a polynomial time algorithm.
The complexity of identifying Ryu-Takayanagi surfaces in AdS3/CFT2
Bao, N.; Chatwin-Davies, A.
2016-11-01
We present a constructive algorithm for the determination of Ryu-Takayanagi surfaces in AdS3/CFT2 which exploits previously noted connections between holographic entanglement entropy and max-flow/min-cut. We then characterize its complexity as a polynomial time algorithm.
Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex
Avoird, A. van der; Pedersen, T.B.; Dhont, G.S.F.; Fernandez, B.; Koch, H.
2006-01-01
A four-dimensional intermolecular potential-energy surface has been calculated for the HCN-HCl complex, with the use of the coupled cluster method with single and double excitations and noniterative inclusion of triples. Data for more than 13 000 geometries were represented by an angular expansion i
Laser Quenching and Ion Sulphidizing Complex Surface Treat Technology for Diesel Engine Cylinder
Institute of Scientific and Technical Information of China (English)
XIE Zhaoqian; ZENG Qingqiang; HUANG Huayuan; Cai Zhihai; ZHAO Yuqiang
2012-01-01
In order to solve the problem of wear-out-failure of diesel engine cylinder,the laser-quenching and low temperature ion sulfurizing complex surface treatment technology was operated on the surface of 42MnCr52 steel.And the tribological properties of the complex layer were investigated.The experimental results indicated that the complex layer was composed of soft surface sulphide layer and sub-surface laserquenching harden layer,and showed excellent friction-reduction and wear-resistance performance at high temperature.The synergistic effect of the complex layer resulted in 20％ increase in hardness,10％ reduction in friction coefficient and 50％ reduction in wear weight loss,respectively,compared with those of the standard samples.The bench-test further demonstrated that this technology can improve the lubricating condition between cylinder and piston ring,and reduce both abnormity wear when the lubricating oil is deficiency at the time of start-up and sticking wear at high temperature during the operating period,and then prolong the service life of engine.
Mathematical Model of the Identical Slope Surface
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The formation of the identical slope surface and the method of construction are discussed. Onthe basement of building the parameter equation of variable-radius circle family envelope, the frequentlyused parameter equation of the identical slope surface of the top of taper moving along column helix,horizental arc and line is built. The equation can be used to construct the identical slope surface's con-tours, gradient lines and three dimensional figures correctly.
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Complex surface shape measurement has been a focus topic in the CAD/CAM field. A popular method for measuring dimensional information is using a 3D coordinate measuring machine (CMM)with a touch trigger probe. The measurement set up with CMM, however, is a time consuming task and the accuracy of the measurement deteriorates as the speed of measurement increase. Non-contact measurement is favored since high speed measurement can be achieved and problems with vibration and friction can be eliminated. Although much research has been conducted in non-contact measurement using image capturing and processing schemes, accuracy is poor and measurement is limited. Some optical technologies developed provide a good accuracy but the dynamic range and versatility is very limited. A novel fiber-optic sensor used for the inspection of complex internal contours is presented in this paper, which is able to measure a surface shape in a non-contact manner with high accuracy and high speed, and is compact and flexible to be incorporated into a CMM. Modulation functions for tilted surface shape measurement, based on the Gaussian distribution of the emitting beam from single-mode fiber (SMF), were derived for specular reflection. The feasibility of the proposed measurement principle was verified by simulations.
Multiwalled Carbon Nanotube Deposition on Model Environmental Surfaces
Deposition of multiwalled carbon nanotubes (MWNTs) on model environmental surfaces was investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Deposition behaviors of MWNTs on positively and negatively charged surfaces were in good agreement with Der...
Multiwalled Carbon Nanotube Deposition on Model Environmental Surfaces
Deposition of multiwalled carbon nanotubes (MWNTs) on model environmental surfaces was investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Deposition behaviors of MWNTs on positively and negatively charged surfaces were in good agreement with Der...
Post-closure biosphere assessment modelling: comparison of complex and more stylised approaches.
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
Poisson Sigma Model with branes and hyperelliptic Riemann surfaces
Ferrario, Andrea
2007-01-01
We derive the explicit form of the superpropagators in presence of general boundary conditions (coisotropic branes) for the Poisson Sigma Model. This generalizes the results presented in Cattaneo and Felder's previous works for the Kontsevich angle function used in the deformation quantization program of Poisson manifolds without branes or with at most two branes. The relevant superpropagators for n branes are defined as gauge fixed homotopy operators of a complex of differential forms on n sided polygons P_n with particular "alternating" boundary conditions. In presence of more than three branes we use first order Riemann theta functions with odd singular characteristics on the Jacobian variety of a hyperelliptic Riemann surface (canonical setting). In genus g the superpropagators present g zero modes contributions.
Alexander, Patrick; LeGrande, Allegra N.; Koenig, Lora S.; Tedesco, Marco; Moustafa, Samiah E.; Ivanoff, Alvaro; Fischer, Robert P.; Fettweis, Xavier
2016-04-01
The surface mass balance (SMB) of the Greenland Ice Sheet (GrIS) plays an important role in global sea level change. Regional Climate Models (RCMs) such as the Modèle Atmosphérique Régionale (MAR) have been employed at high spatial resolution with relatively complex physics to simulate ice sheet SMB. Global climate models (GCMs) incorporate less sophisticated physical schemes and provide outputs at a lower spatial resolution, but have the advantage of modeling the interaction between different components of the earth's oceans, climate, and land surface at a global scale. Improving the ability of GCMs to represent ice sheet SMB is important for making predictions of future changes in global sea level. With the ultimate goal of improving SMB simulated by the Goddard Institute for Space Studies (GISS) Model E2 GCM, we compare simulated GrIS SMB against the outputs of the MAR model and radar-derived estimates of snow accumulation. In order to reproduce present-day climate variability in the Model E2 simulation, winds are constrained to match the reanalysis datasets used to force MAR at the lateral boundaries. We conduct a preliminary assessment of the sensitivity of the simulated Model E2 SMB to surface albedo, a parameter that is known to strongly influence SMB. Model E2 albedo is set to a fixed value of 0.8 over the entire ice sheet in the initial configuration of the model (control case). We adjust this fixed value in an ensemble of simulations over a range of 0.4 to 0.8 (roughly the range of observed summer GrIS albedo values) to examine the sensitivity of ice-sheet-wide SMB to albedo. We prescribe albedo from the Moderate Resolution Imaging Spectroradiometer (MODIS) MCD43A3 v6 to examine the impact of a more realistic spatial and temporal variations in albedo. An age-dependent snow albedo parameterization is applied, and its impact on SMB relative to observations and the RCM is assessed.
Routine Discovery of Complex Genetic Models using Genetic Algorithms.
Moore, Jason H; Hahn, Lance W; Ritchie, Marylyn D; Thornton, Tricia A; White, Bill C
2004-02-01
Simulation studies are useful in various disciplines for a number of reasons including the development and evaluation of new computational and statistical methods. This is particularly true in human genetics and genetic epidemiology where new analytical methods are needed for the detection and characterization of disease susceptibility genes whose effects are complex, nonlinear, and partially or solely dependent on the effects of other genes (i.e. epistasis or gene-gene interaction). Despite this need, the development of complex genetic models that can be used to simulate data is not always intuitive. In fact, only a few such models have been published. We have previously developed a genetic algorithm approach to discovering complex genetic models in which two single nucleotide polymorphisms (SNPs) influence disease risk solely through nonlinear interactions. In this paper, we extend this approach for the discovery of high-order epistasis models involving three to five SNPs. We demonstrate that the genetic algorithm is capable of routinely discovering interesting high-order epistasis models in which each SNP influences risk of disease only through interactions with the other SNPs in the model. This study opens the door for routine simulation of complex gene-gene interactions among SNPs for the development and evaluation of new statistical and computational approaches for identifying common, complex multifactorial disease susceptibility genes.
Between complexity of modelling and modelling of complexity: An essay on econophysics
Schinckus, C.
2013-09-01
Econophysics is an emerging field dealing with complex systems and emergent properties. A deeper analysis of themes studied by econophysicists shows that research conducted in this field can be decomposed into two different computational approaches: “statistical econophysics” and “agent-based econophysics”. This methodological scission complicates the definition of the complexity used in econophysics. Therefore, this article aims to clarify what kind of emergences and complexities we can find in econophysics in order to better understand, on one hand, the current scientific modes of reasoning this new field provides; and on the other hand, the future methodological evolution of the field.
Stochastic simulation of HIV population dynamics through complex network modelling
Sloot, P.M.A.; Ivanov, S.V.; Boukhanovsky, A.V.; van de Vijver, D.A.M.C.; Boucher, C.A.B.
2008-01-01
We propose a new way to model HIV infection spreading through the use of dynamic complex networks. The heterogeneous population of HIV exposure groups is described through a unique network degree probability distribution. The time evolution of the network nodes is modelled by a Markov process and
Stochastic simulation of HIV population dynamics through complex network modelling
Sloot, P. M. A.; Ivanov, S. V.; Boukhanovsky, A. V.; van de Vijver, D. A. M. C.; Boucher, C. A. B.
We propose a new way to model HIV infection spreading through the use of dynamic complex networks. The heterogeneous population of HIV exposure groups is described through a unique network degree probability distribution. The time evolution of the network nodes is modelled by a Markov process and
Modelling and control of laser surface treatment
Römer, Gerardus Richardus Benardus Engelina
1999-01-01
The results of laser surface treatment may vary significantly during laser surface processing. These variations arise from the sensitivity of the process to disturbances, such as varying absorptivity and the small dimensions of the work piece. To increase the reproducibility of the process, a real-t
Modelling and control of laser surface treatment
Römer, Gerardus Richardus, Bernardus, Engelina
1999-01-01
The results of laser surface treatment may vary significantly during laser surface processing. These variations arise from the sensitivity of the process to disturbances, such as varying absorptivity and the small dimensions of the work piece. To increase the reproducibility of the process, a
Three-dimensional surface model analysis in the gastrointestinal tract
Institute of Scientific and Technical Information of China (English)
Donghua Liao; Jens B Fr(φ)kj(ae)r; Jian Yang; Jingbo Zhao; Asbj(φ)rn M Drewes; Odd H Gilja; Hans Gregersen
2006-01-01
The biomechanical changes during functional loading and unloading of the human gastrointestinal (GI) tract are not fully understood. GI function is usually studied by introducing probes in the GI lumen. Computer modeling offers a promising alternative approach in this regard, with the additional ability to predict regional stresses and strains in inaccessible locations. The tension and stress distributions in the GI tract are related to distensibility (tension-strain relationship) and smooth muscle tone. More knowledge on the tension and stress on the GI tract are needed to improve diagnosis of patients with gastrointestinal disorders. A modeling framework that can be used to integrate the physiological,anatomical and medical knowledge of the GI system has recently been developed. The 3-D anatomical model was constructed from digital images using ultrasonography,computer tomography (CT) or magnetic resonance imaging (MRI). Different mathematical algorithms were developed for surface analysis based on thin-walled structure and the finite element method was applied for the mucosa-folded three layered esophageal model analysis.The tools may be useful for studying the geometry and biomechanical properties of these organs in health and disease. These studies will serve to test the structurefunction hypothesis of geometrically complex organs.
National Oceanic and Atmospheric Administration, Department of Commerce — Rugosity was calculated from the bathymetry surface for each cell using the "Rugosity" function in the Benthic Terrain Modeler toolbox (Jenness 2002, 2004; Wright et...
Surface modeling for optical fabrication with linear ion source
Wu, Lixiang; Shao, Jianda
2016-01-01
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. It is the first time that we have a surface descriptor for building a relationship between the fabrication process of optical surfaces and the surface characterization based on PSD analysis, which akin to Zernike polynomials used for mapping the relationship between surface errors and Seidel aberrations. Also, we demonstrate that the one-dimensional scanning of linear ion source is applicable to the removal of surface 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, in theory, optical fabrication with linear ion source is feasible and even of higher output efficiency compared with the conventional approac...
Complexation and molecular modeling studies of europium(III)-gallic acid-amino acid complexes.
Taha, Mohamed; Khan, Imran; Coutinho, João A P
2016-04-01
With many metal-based drugs extensively used today in the treatment of cancer, attention has focused on the development of new coordination compounds with antitumor activity with europium(III) complexes recently introduced as novel anticancer drugs. The aim of this work is to design new Eu(III) complexes with gallic acid, an antioxida'nt phenolic compound. Gallic acid was chosen because it shows anticancer activity without harming health cells. As antioxidant, it helps to protect human cells against oxidative damage that implicated in DNA damage, cancer, and accelerated cell aging. In this work, the formation of binary and ternary complexes of Eu(III) with gallic acid, primary ligand, and amino acids alanine, leucine, isoleucine, and tryptophan was studied by glass electrode potentiometry in aqueous solution containing 0.1M NaNO3 at (298.2 ± 0.1) K. Their overall stability constants were evaluated and the concentration distributions of the complex species in solution were calculated. The protonation constants of gallic acid and amino acids were also determined at our experimental conditions and compared with those predicted by using conductor-like screening model for realistic solvation (COSMO-RS) model. The geometries of Eu(III)-gallic acid complexes were characterized by the density functional theory (DFT). The spectroscopic UV-visible and photoluminescence measurements are carried out to confirm the formation of Eu(III)-gallic acid complexes in aqueous solutions.
Gong, Wei; Duan, Qingyun
2016-04-01
Parameterization scheme has significant influence to the simulation ability of large, complex dynamic geophysical models, such as distributed hydrological models, land surface models, weather and climate models, etc. with the growing knowledge of physical processes, the dynamic geophysical models include more and more processes and producing more output variables. Consequently the parameter optimization / uncertainty quantification algorithms should also be multi-objective compatible. Although such algorithms have long been available, they usually require a large number of model runs and are therefore computationally expensive for large, complex dynamic models. In this research, we have developed surrogate-based multi-objective optimization method (MO-ASMO) and Markov Chain Monte Carlo method (MC-ASMO) for uncertainty quantification for these expensive dynamic models. The aim of MO-ASMO and MC-ASMO is to reduce the total number of model runs with appropriate adaptive sampling strategy assisted by surrogate modeling. Moreover, we also developed a method that can steer the search process with the help of prior parameterization scheme derived from the physical processes involved, so that all of the objectives can be improved simultaneously. The proposed algorithms have been evaluated with test problems and a land surface model - the Common Land Model (CoLM). The results demonstrated their effectiveness and efficiency.
Bim Automation: Advanced Modeling Generative Process for Complex Structures
Banfi, F.; Fai, S.; Brumana, R.
2017-08-01
The new paradigm of the complexity of modern and historic structures, which are characterised by complex forms, morphological and typological variables, is one of the greatest challenges for building information modelling (BIM). Generation of complex parametric models needs new scientific knowledge concerning new digital technologies. These elements are helpful to store a vast quantity of information during the life cycle of buildings (LCB). The latest developments of parametric applications do not provide advanced tools, resulting in time-consuming work for the generation of models. This paper presents a method capable of processing and creating complex parametric Building Information Models (BIM) with Non-Uniform to NURBS) with multiple levels of details (Mixed and ReverseLoD) based on accurate 3D photogrammetric and laser scanning surveys. Complex 3D elements are converted into parametric BIM software and finite element applications (BIM to FEA) using specific exchange formats and new modelling tools. The proposed approach has been applied to different case studies: the BIM of modern structure for the courtyard of West Block on Parliament Hill in Ottawa (Ontario) and the BIM of Masegra Castel in Sondrio (Italy), encouraging the dissemination and interaction of scientific results without losing information during the generative process.
Experimental porcine model of complex fistula-in-ano
A Ba-Bai-Ke-Re, Ma-Mu-Ti-Jiang; Chen, Hui; Liu, Xue; Wang, Yun-Hai
2017-01-01
AIM To establish and evaluate an experimental porcine model of fistula-in-ano. METHODS Twelve healthy pigs were randomly divided into two groups. Under general anesthesia, the experimental group underwent rubber band ligation surgery, and the control group underwent an artificial damage technique. Clinical magnetic resonance imaging (MRI) and histopathological evaluation were performed on the 38th d and 48th d after surgery in both groups, respectively. RESULTS There were no significant differences between the experimental group and the control group in general characteristics such as body weight, gender, and the number of fistula (P > 0.05). In the experimental group, 15 fistulas were confirmed clinically, 13 complex fistulas were confirmed by MRI, and 11 complex fistulas were confirmed by histopathology. The success rate in the porcine complex fistula model establishment was 83.33%. Among the 18 fistulas in the control group, 5 fistulas were confirmed clinically, 4 complex fistulas were confirmed by MRI, and 3 fistulas were confirmed by histopathology. The success rate in the porcine fistula model establishment was 27.78%. Thus, the success rate of the rubber band ligation group was significantly higher than the control group (P fistula-in-ano models. Large animal models of complex anal fistulas can be used for the diagnosis and treatment of anal fistulas. PMID:28348488
Model castings with composite surface layer - application
Directory of Open Access Journals (Sweden)
J. Szajnar
2008-10-01
Full Text Available The paper presents a method of usable properties of surface layers improvement of cast carbon steel 200–450, by put directly in foundingprocess a composite surface layer on the basis of Fe-Cr-C alloy. Technology of composite surface layer guarantee mainly increase inhardness and aberasive wear resistance of cast steel castings on machine elements. This technology can be competition for generallyapplied welding technology (surfacing by welding and thermal spraying. In range of studies was made cast steel test castings withcomposite surface layer, which usability for industrial applications was estimated by criterion of hardness and aberasive wear resistance of type metal-mineral and quality of joint cast steel – (Fe-Cr-C. Based on conducted studies a thesis, that composite surface layer arise from liquid state, was formulated. Moreover, possible is control of composite layer thickness and its hardness by suitable selection of parameters i.e. thickness of insert, pouring temperature and solidification modulus of casting. Possibility of technology application of composite surface layer in manufacture of cast steel slide bush for combined cutter loader is presented.
Pedigree models for complex human traits involving the mitochrondrial genome
Energy Technology Data Exchange (ETDEWEB)
Schork, N.J.; Guo, S.W. (Univ. of Michigan, Ann Arbor, MI (United States))
1993-12-01
Recent biochemical and molecular-genetic discoveries concerning variations in human mtDNA have suggested a role for mtDNA mutations in a number of human traits and disorders. Although the importance of these discoveries cannot be emphasized enough, the complex natures of mitochondrial biogenesis, mutant mtDNA phenotype expression, and the maternal inheritance pattern exhibited by mtDNA transmission make it difficult to develop models that can be used routinely in pedigree analyses to quantify and test hypotheses about the role of mtDNA in the expression of a trait. In the present paper, the authors describe complexities inherent in mitochondrial biogenesis and genetic transmission and show how these complexities can be incorporated into appropriate mathematical models. The authors offer a variety of likelihood-based models which account for the complexities discussed. The derivation of the models is meant to stimulate the construction of statistical tests for putative mtDNA contribution to a trait. Results of simulation studies which make use of the proposed models are described. The results of the simulation studies suggest that, although pedigree models of mtDNA effects can be reliable, success in mapping chromosomal determinants of a trait does not preclude the possibility that mtDNA determinants exist for the trait as well. Shortcomings inherent in the proposed models are described in an effort to expose areas in need of additional research. 58 refs., 5 figs., 2 tabs.
Integrated modeling and 3D visualization for mine complex fields
Institute of Scientific and Technical Information of China (English)
LI Zhong-xue; SUN En-ji; LI Cui-ping; MA Bin
2007-01-01
Proposed a novel approach to the problem of mine complex fields in a perspective of digital modeling and visual representation, and it aimed at developing a theoretical framework for mine complex fields with the factors and their relationships delineated in a unified manner and at building a prototype for an integrated system of methods, models,and techniques with mine complex fields modeled digitally and represented visually. Specifically, the paper addressed the issues of data mining and knowledge discovery techniques as used in the processing of geological and ore deposit samples, digital modeling techniques as used in the description of mine complex fields, 3D visual simulation techniques as used in the representation of ore bodies and underground excavations, seamless interfacing techniques with other systems such as CAD and web GIS as used in the restructuring of 2D data into 3D models and mapping of 3D models onto 2D graphics, and implementation techniques as used in the case of building a web based prototype system for the integrated modeling and visualization of underground mines.
Emulator-assisted data assimilation in complex models
Margvelashvili, Nugzar Yu; Herzfeld, Mike; Rizwi, Farhan; Mongin, Mathieu; Baird, Mark E.; Jones, Emlyn; Schaffelke, Britta; King, Edward; Schroeder, Thomas
2016-09-01
Emulators are surrogates of complex models that run orders of magnitude faster than the original model. The utility of emulators for the data assimilation into ocean models is still not well understood. High complexity of ocean models translates into high uncertainty of the corresponding emulators which may undermine the quality of the assimilation schemes based on such emulators. Numerical experiments with a chaotic Lorenz-95 model are conducted to illustrate this point and suggest a strategy to alleviate this problem through the localization of the emulation and data assimilation procedures. Insights gained through these experiments are used to design and implement data assimilation scenario for a 3D fine-resolution sediment transport model of the Great Barrier Reef (GBR), Australia.
Systems Engineering Metrics: Organizational Complexity and Product Quality Modeling
Mog, Robert A.
1997-01-01
Innovative organizational complexity and product quality models applicable to performance metrics for NASA-MSFC's Systems Analysis and Integration Laboratory (SAIL) missions and objectives are presented. An intensive research effort focuses on the synergistic combination of stochastic process modeling, nodal and spatial decomposition techniques, organizational and computational complexity, systems science and metrics, chaos, and proprietary statistical tools for accelerated risk assessment. This is followed by the development of a preliminary model, which is uniquely applicable and robust for quantitative purposes. Exercise of the preliminary model using a generic system hierarchy and the AXAF-I architectural hierarchy is provided. The Kendall test for positive dependence provides an initial verification and validation of the model. Finally, the research and development of the innovation is revisited, prior to peer review. This research and development effort results in near-term, measurable SAIL organizational and product quality methodologies, enhanced organizational risk assessment and evolutionary modeling results, and 91 improved statistical quantification of SAIL productivity interests.
Estimation of surface energy fluxes under complex terrain of Mt. Qomolangma over the Tibetan Plateau
Directory of Open Access Journals (Sweden)
X. Chen
2013-04-01
Full Text Available Surface solar radiation is an important parameter in surface energy balance models and in estimation of evapotranspiration. This study developed a DEM based radiation model to estimate instantaneous clear sky solar radiation for surface energy balance system to obtain accurate energy absorbed by the mountain surface. Efforts to improve spatial accuracy of satellite based surface energy budget in mountainous regions were made in this work. Based on eight scenes of Landsat TM/ETM+ (Thematic Mapper/Enhanced Thematic Mapper+ data and observations around the Qomolangma region of the Tibetan Plateau, the topographical enhanced surface energy balance system (TESEBS was tested for deriving net radiation, ground heat flux, sensible heat flux and latent heat flux distributions over the heterogeneous land surface. The land surface energy fluxes over the study area showed a wide range in accordance with the surface features and their thermodynamic states. The model was validated by observations at QOMS/CAS site in the research area with a reasonable accuracy. The mean bias of net radiation, sensible heat flux, ground heat flux and latent heat flux is lower than 23.6 W m−2. The surface solar radiation estimated by the DEM based radiation model developed by this study has a mean bias as low as −9.6 W m−2. TESEBS has a decreased mean bias of about 5.9 W m−2 and 3.4 W m−2 for sensible heat and latent heat flux, respectively, compared to the Surface Energy Balance System (SEBS.
A structural model of the E. coli PhoB Dimer in the transcription initiation complex
Directory of Open Access Journals (Sweden)
Tung Chang-Shung
2012-03-01
Full Text Available Abstract Background There exist > 78,000 proteins and/or nucleic acids structures that were determined experimentally. Only a small portion of these structures corresponds to those of protein complexes. While homology modeling is able to exploit knowledge-based potentials of side-chain rotomers and backbone motifs to infer structures for new proteins, no such general method exists to extend our understanding of protein interaction motifs to novel protein complexes. Results We use a Motif Binding Geometries (MBG approach, to infer the structure of a protein complex from the database of complexes of homologous proteins taken from other contexts (such as the helix-turn-helix motif binding double stranded DNA, and demonstrate its utility on one of the more important regulatory complexes in biology, that of the RNA polymerase initiating transcription under conditions of phosphate starvation. The modeled PhoB/RNAP/σ-factor/DNA complex is stereo-chemically reasonable, has sufficient interfacial Solvent Excluded Surface Areas (SESAs to provide adequate binding strength, is physically meaningful for transcription regulation, and is consistent with a variety of known experimental constraints. Conclusions Based on a straightforward and easy to comprehend concept, "proteins and protein domains that fold similarly could interact similarly", a structural model of the PhoB dimer in the transcription initiation complex has been developed. This approach could be extended to enable structural modeling and prediction of other bio-molecular complexes. Just as models of individual proteins provide insight into molecular recognition, catalytic mechanism, and substrate specificity, models of protein complexes will provide understanding into the combinatorial rules of cellular regulation and signaling.
A cloud feedback emulator (CFE, version 1.0) for an intermediate complexity model
Ullman, David J.; Schmittner, Andreas
2017-02-01
The dominant source of inter-model differences in comprehensive global climate models (GCMs) are cloud radiative effects on Earth's energy budget. Intermediate complexity models, while able to run more efficiently, often lack cloud feedbacks. Here, we describe and evaluate a method for applying GCM-derived shortwave and longwave cloud feedbacks from 4 × CO2 and Last Glacial Maximum experiments to the University of Victoria Earth System Climate Model. The method generally captures the spread in top-of-the-atmosphere radiative feedbacks between the original GCMs, which impacts the magnitude and spatial distribution of surface temperature changes and climate sensitivity. These results suggest that the method is suitable to incorporate multi-model cloud feedback uncertainties in ensemble simulations with a single intermediate complexity model.
Minimal model for complex dynamics in cellular processes.
Suguna, C; Chowdhury, K K; Sinha, S
1999-11-01
Cellular functions are controlled and coordinated by the complex circuitry of biochemical pathways regulated by genetic and metabolic feedback processes. This paper aims to show, with the help of a minimal model of a regulated biochemical pathway, that the common nonlinearities and control structures present in biomolecular interactions are capable of eliciting a variety of functional dynamics, such as homeostasis, periodic, complex, and chaotic oscillations, including transients, that are observed in various cellular processes.
Calcium-Amidoborane-Ammine Complexes : Thermal Decomposition of Model Systems
Harder, Sjoerd; Spielmann, Jan; Tobey, Briac
2012-01-01
Hydrocarbon-soluble model systems for the calcium-amidoborane-ammine complex Ca(NH2BH3)2.(NH3)2 were prepared and structurally characterized. The following complexes were obtained by the reaction of RNH2BH3 (R=H, Me, iPr, DIPP; DIPP=2,6-diisopropylphenyl) with Ca(DIPP-nacnac)(NH2).(NH3)2 (DIPP-nacna
Calcium-Amidoborane-Ammine Complexes : Thermal Decomposition of Model Systems
Harder, Sjoerd; Spielmann, Jan; Tobey, Briac
2012-01-01
Hydrocarbon-soluble model systems for the calcium-amidoborane-ammine complex Ca(NH2BH3)2.(NH3)2 were prepared and structurally characterized. The following complexes were obtained by the reaction of RNH2BH3 (R=H, Me, iPr, DIPP; DIPP=2,6-diisopropylphenyl) with Ca(DIPP-nacnac)(NH2).(NH3)2 (DIPP-nacna
A Knowledge base model for complex forging die machining
Mawussi, Kwamiwi; Tapie, Laurent
2011-01-01
International audience; Recent evolutions on forging process induce more complex shape on forging die. These evolutions, combined with High Speed Machining (HSM) process of forging die lead to important increase in time for machining preparation. In this context, an original approach for generating machining process based on machining knowledge is proposed in this paper. The core of this approach is to decompose a CAD model of complex forging die in geometric features. Technological data and ...
Complex groundwater flow systems as traveling agent models
López-Corona, Oliver; Escolero, Oscar; González, Tomás; Morales-Casique, Eric
2014-01-01
Analyzing field data from pumping tests, we show that as with many other natural phenomena, groundwater flow exhibits a complex dynamics described by 1/f power spectrum. This result is theoretically studied within an agent perspective. Using a traveling agent model, we prove that this statistical behavior emerges when the medium is complex. Some heuristic reasoning is provided to justify both spatial and dynamic complexity, as the result of the superposition of an infinite number of stochastic processes. Even more, we show that this implies that non-Kolmogorovian probability is needed for its study, and provide a set of new partial differential equations for groundwater flow.
How much physical complexity is needed to model flood inundation?
Neal, J.; Bates, P; Villanueva, I; Wright, N.; Willis, T; Fewtrell, T
2011-01-01
Two-dimensional flood inundation models are widely used tools for flood hazard mapping and an essential component of statutory flood risk management guidelines in many countries. Yet, we still do not know how much physical complexity a flood inundation model needs for a given problem. Here, three two-dimensional explicit hydraulic models, which can be broadly defined as simulating diffusive, inertial or shallow water waves, have been benchmarked using test cases from a recent Environment Agen...
A dynamic epidemic control model on uncorrelated complex networks
Institute of Scientific and Technical Information of China (English)
Pei Wei-Dong; Chen Zeng-Qiang; Yuan Zhu-Zhi
2008-01-01
In this paper,a dynamic epidemic control model on the uncorrelated complex networks is proposed.By means of theoretical analysis,we found that the new model has a similar epidemic threshold as that of the susceptible-infectedrecovered (SIR) model on the above networks,but it can reduce the prevalence of the infected individuals remarkably.This result may help us understand epidemic spreading phenomena on real networks and design appropriate strategies to control infections.
First results from the International Urban Energy Balance Model Comparison: Model Complexity
Blackett, M.; Grimmond, S.; Best, M.
2009-04-01
A great variety of urban energy balance models has been developed. These vary in complexity from simple schemes that represent the city as a slab, through those which model various facets (i.e. road, walls and roof) to more complex urban forms (including street canyons with intersections) and features (such as vegetation cover and anthropogenic heat fluxes). Some schemes also incorporate detailed representations of momentum and energy fluxes distributed throughout various layers of the urban canopy layer. The models each differ in the parameters they require to describe the site and the in demands they make on computational processing power. Many of these models have been evaluated using observational datasets but to date, no controlled comparisons have been conducted. Urban surface energy balance models provide a means to predict the energy exchange processes which influence factors such as urban temperature, humidity, atmospheric stability and winds. These all need to be modelled accurately to capture features such as the urban heat island effect and to provide key information for dispersion and air quality modelling. A comparison of the various models available will assist in improving current and future models and will assist in formulating research priorities for future observational campaigns within urban areas. In this presentation we will summarise the initial results of this international urban energy balance model comparison. In particular, the relative performance of the models involved will be compared based on their degree of complexity. These results will inform us on ways in which we can improve the modelling of air quality within, and climate impacts of, global megacities. The methodology employed in conducting this comparison followed that used in PILPS (the Project for Intercomparison of Land-Surface Parameterization Schemes) which is also endorsed by the GEWEX Global Land Atmosphere System Study (GLASS) panel. In all cases, models were run