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

International Nuclear Information System (INIS)

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

1994-01-01

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

Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite

Directory of Open Access Journals (Sweden)

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 modelling applied to the sorption of nickel on silica

International Nuclear Information System (INIS)

Olin, M.

1995-10-01

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

Removal of arsenate by ferrihydrite via surface complexation and surface precipitation

Energy Technology Data Exchange (ETDEWEB)

Jiang, Xiuli [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Peng, Changjun; Fu, Dun; Chen, Zheng [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Shen, Liang [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Li, Qingbiao [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Ouyang, Tong, E-mail: yz3t@xmu.edu.cn [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Wang, Yuanpeng, E-mail: wypp@xmu.edu.cn [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China)

2015-10-30

Graphical abstract: - Highlights: • Surface complexation and surface precipitation of As on ferrihydrite happen at pH 3–6. • The formation of surface precipitation enhanced As(V) adsorption. • The dissolved Fe{sup 3+} had a good linear relationship with the amount of arsenate re-adsorption. - Abstract: In this study, macroscopic and spectroscopic experimental methods accurately modeled the sorption process of arsenate on ferrihydrite. EXAFS, X-ray diffraction and infrared (IR) spectroscopy indicated that the behavior of As(V) adsorption onto ferrihydrite took place mainly via surface complexation and surface precipitation at acidic pH (3.0–6.0), while the surface precipitation was dominated at longer time intervals and higher Fe{sup 3+} concentration. The macroscopic competitive adsorption experiment between arsenate with phosphate indicated two types of adsorption sites existing on the surface of ferrihydrite, i.e., non-exchangeable sites, which are responsible for a rapid surface complex formation; and exchangeable sites for a slow build-up of surface precipitates. In the slow build-up precipitates, the As(V) surface coverage (mmol/g) exhibited a good linear relationship (R{sup 2} = 0.952) with the amount of dissolved Fe{sup 3+}. Three steps are involved during the process of surface precipitation, i.e., (1) an initial uptake of As(V) via surface complexation; (2) re-adsorption of Fe{sup 3+} leaching from ferrihydrite on the surface complex; and (3) As(V) adsorption via surface complexation again and finally forming the surface precipitate.

Complexation of carboxylate on smectite surfaces.

Science.gov (United States)

Liu, Xiandong; Lu, Xiancai; Zhang, Yingchun; Zhang, Chi; Wang, Rucheng

2017-07-19

We report a first principles molecular dynamics (FPMD) study of carboxylate complexation on clay surfaces. By taking acetate as a model carboxylate, we investigate its inner-sphere complexes adsorbed on clay edges (including (010) and (110) surfaces) and in interlayer space. Simulations show that acetate forms stable monodentate complexes on edge surfaces and a bidentate complex with Ca 2+ in the interlayer region. The free energy calculations indicate that the complexation on edge surfaces is slightly more stable than in interlayer space. By integrating pK a s and desorption free energies of Al coordinated water calculated previously (X. Liu, X. Lu, E. J. Meijer, R. Wang and H. Zhou, Geochim. Cosmochim. Acta, 2012, 81, 56-68; X. Liu, J. Cheng, M. Sprik, X. Lu and R. Wang, Geochim. Cosmochim. Acta, 2014, 140, 410-417), the pH dependence of acetate complexation has been revealed. It shows that acetate forms inner-sphere complexes on (110) in a very limited mildly acidic pH range while it can complex on (010) in the whole common pH range. The results presented in this study form a physical basis for understanding the geochemical processes involving clay-organics interactions.

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

Czech Academy of Sciences Publication Activity Database

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

2016-01-01

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

Approaches to surface complexation modeling of Uranium(VI) adsorption on aquifer sediments

Science.gov (United States)

Davis, J.A.; Meece, D.E.; Kohler, M.; Curtis, G.P.

2004-01-01

Uranium(VI) adsorption onto aquifer sediments was studied in batch experiments as a function of pH and U(VI) and dissolved carbonate concentrations in artificial groundwater solutions. The sediments were collected from an alluvial aquifer at a location upgradient of contamination from a former uranium mill operation at Naturita, Colorado (USA). The ranges of aqueous chemical conditions used in the U(VI) adsorption experiments (pH 6.9 to 7.9; U(VI) concentration 2.5 ?? 10-8 to 1 ?? 10-5 M; partial pressure of carbon dioxide gas 0.05 to 6.8%) were based on the spatial variation in chemical conditions observed in 1999-2000 in the Naturita alluvial aquifer. The major minerals in the sediments were quartz, feldspars, and calcite, with minor amounts of magnetite and clay minerals. Quartz grains commonly exhibited coatings that were greater than 10 nm in thickness and composed of an illite-smectite clay with occluded ferrihydrite and goethite nanoparticles. Chemical extractions of quartz grains removed from the sediments were used to estimate the masses of iron and aluminum present in the coatings. Various surface complexation modeling approaches were compared in terms of the ability to describe the U(VI) experimental data and the data requirements for model application to the sediments. Published models for U(VI) adsorption on reference minerals were applied to predict U(VI) adsorption based on assumptions about the sediment surface composition and physical properties (e.g., surface area and electrical double layer). Predictions from these models were highly variable, with results overpredicting or underpredicting the experimental data, depending on the assumptions used to apply the model. Although the models for reference minerals are supported by detailed experimental studies (and in ideal cases, surface spectroscopy), the results suggest that errors are caused in applying the models directly to the sediments by uncertain knowledge of: 1) the proportion and types of

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

Directory of Open Access Journals (Sweden)

Giuliano Marchi

2015-10-01

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

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

Science.gov (United States)

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

2006-01-01

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

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

Science.gov (United States)

Korichi, Smain; Bensmaili, Aicha

2009-09-30

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

The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

NARCIS (Netherlands)

Wolthers, M.; Charlet, L.; Van Cappellen, P.

2008-01-01

The Charge Distribution MUltiSite Ion Complexation or CD–MUSIC modeling approach is used to describe the chemical structure of carbonate mineralaqueous solution interfaces. The new model extends existing surface complexation models of carbonate minerals, by including atomic scale information on

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

Energy Technology Data Exchange (ETDEWEB)

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

2009-01-01

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

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

Science.gov (United States)

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

2009-04-01

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

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

Science.gov (United States)

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

2016-10-01

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

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

Science.gov (United States)

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

2003-10-01

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

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

International Nuclear Information System (INIS)

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

1990-10-01

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

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

International Nuclear Information System (INIS)

Kulik, D.A.

2005-01-01

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

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

Science.gov (United States)

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

2003-12-01

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

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

International Nuclear Information System (INIS)

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

1994-01-01

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

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

Science.gov (United States)

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

1988-01-01

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

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.

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

International Nuclear Information System (INIS)

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

2005-01-01

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

An index of floodplain surface complexity

Science.gov (United States)

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.

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.

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

International Nuclear Information System (INIS)

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

2010-10-01

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

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

Science.gov (United States)

Padhi, S.; Tokunaga, T.

2017-12-01

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

Complex matrix model duality

International Nuclear Information System (INIS)

Brown, T.W.

2010-11-01

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.)

Complex matrix model duality

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.)

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

NARCIS (Netherlands)

Ridley, M.K.; Hiemstra, T.; Riemsdijk, van W.H.; Machesky, M.L.

2009-01-01

Acid–base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in

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

Energy Technology Data Exchange (ETDEWEB)

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

1995-09-01

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

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

International Nuclear Information System (INIS)

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

1995-09-01

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

Machining of Complex Sculptured Surfaces

CERN Document Server

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...

Surface complexation modelling: Experiments on the sorption of nickel on quartz

International Nuclear Information System (INIS)

Puukko, E.; Hakanen, M.

1995-10-01

Assessing the safety of a final repository for nuclear wastes requires knowledge concerning the way in which the radionuclides released are retarded in the geosphere. The aim of the work is to aquire knowledge of empirical methods repeating the experiments on the sorption of nickel on quartz described in the reports published by the British Geological Survey (BGS). The experimental results were modelled with computer models at the Technical Research Centre of Finland (VTT Chemical Technology). The results showed that the experimental knowledge of the sorption of Ni on quartz have been acheved by repeating the experiments of BGS. Experiments made with the two quartz types, Min-U-Sil 5 (MUS) and Nilsiae, showed the difference in sorption of Ni in the low ionic strength solution (0.001 M NaNO 3 ). The sorption of Ni on MUS was higher than predicted by the Surface Complexation Model (SCM). The phenomenon was also observed by the BGS, and may be due to the different amounts of inpurities in the MUS and in the NLS. In other respects, the results of the sorption experiments fitted quite well with those predicted by the SCM model. (8 refs., 8 figs., 11 tabs.)

Acid-base properties and surface complexation modeling of phosphate anion adsorption by wasted low grade iron ore with high phosphorus.

Science.gov (United States)

Yuan, Xiaoli; Bai, Chenguang; Xia, Wentang; An, Juan

2014-08-15

The adsorption phenomena and specific reaction processes of phosphate onto wasted low grade iron ore with high phosphorus (WLGIOWHP) were studied in this work. Zeta potential and Fourier transform infrared spectroscopy (FTIR) analyses were used to elucidate the interaction mechanism between WLGIOWHP and aqueous solution. The results implied that the main adsorption mechanism was the replacement of surface hydroxyl groups by phosphate via the formation of inner-sphere complex. The adsorption process was characterized by chemical adsorption onto WLGIOWHP. The non-electrostatic model (NEM) was used to simulate the surface adsorption of phosphate onto WLGIOWHP. The total surface site density and protonation constants for NEM (N(T)=1.6×10(-4) mol/g, K(a1)=2.2×10(-4), K(a2)=6.82×10(-9)) were obtained by non-linear data fitting of acid-base titrations. In addition, the NEM was used to establish the surface adsorption complexation modeling of phosphate onto WLGIOWHP. The model successfully predicted the adsorption of phosphate onto WLGIOWHP from municipal wastewater. Copyright © 2014 Elsevier Inc. All rights reserved.

Gallium sorption on montmorillonite and illite colloids: Experimental study and modelling by ionic exchange and surface complexation

International Nuclear Information System (INIS)

Benedicto, Ana; Degueldre, Claude; Missana, Tiziana

2014-01-01

Highlights: • Ga sorption onto illite and montmorillonite was studied and modelled for the first time. • The developed sorption model was able to well explain Ga sorption in both clays. • Number of free parameters was reduced applying the linear free energy relationship. • Cationic exchange dominate sorption at pH < 4.5; surface complexation at higher pH. - Abstract: The migration of metals as gallium (Ga) in the environment is highly influenced by their sorption on clay minerals, as montmorillonite and illite. Given the increased usage of gallium in the industry and the medicine, the Ga-associated waste may result in environmental problems. Ga sorption experiments were carried out on montmorillonite and illite colloids in a wide range of pH, ionic strength and Ga concentration. A Ga sorption model was developed combining ionic exchange and surface complexation on the edge sites (silanol and aluminol-like) of the clay sheets. The complexation constants were estimated as far as possible from the Ga hydrolysis constants applying the linear free energy relationship (LFER), which allowed to reduce the number of free parameters in the model. The Ga sorption behaviour was very similar on illite and montmorillonite: decreasing tendency with pH and dependency on ionic strength at very acidic conditions. The experimental data modelling suggests that the Ga sorption reactions avoid the Ga precipitation, which is predicted in absence of clay colloids between pH 3.5 and 5.5. Assuming this hypothesis, clay colloids would affect Ga aqueous speciation, preventing precipitation in favour of sorption. Ga sorption on montmorillonite and illite can be explained on the basis of three main reactions: Ga 3+ exchange at very acidic conditions (pH < ∼3.8); Ga(OH) 4 - complexation on protonated weak sites in acidic-neutral conditions (between pH ∼5.2 and pH ∼7.9); and Ga(OH) 3 complexation on strong sites at basic conditions (pH > ∼7.9)

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-06-01

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

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

International Nuclear Information System (INIS)

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

2017-01-01

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

Surface Complexation Modeling of Calcite Zeta Potential Measurement in Mixed Brines for Carbonate Wettability Characterization

Science.gov (United States)

Song, J.; Zeng, Y.; Biswal, S. L.; Hirasaki, G. J.

2017-12-01

We presents zeta potential measurements and surface complexation modeling (SCM) of synthetic calcite in various conditions. The systematic zeta potential measurement and the proposed SCM provide insight into the role of four potential determining cations (Mg2+, SO42- , Ca2+ and CO32-) and CO2 partial pressure in calcite surface charge formation and facilitate the revealing of calcite wettability alteration induced by brines with designed ionic composition ("smart water"). Brines with varying potential determining ions (PDI) concentration in two different CO2 partial pressure (PCO2) are investigated in experiments. Then, a double layer SCM is developed to model the zeta potential measurements. Moreover, we propose a definition for contribution of charged surface species and quantitatively analyze the variation of charged species contribution when changing brine composition. After showing our model can accurately predict calcite zeta potential in brines containing mixed PDIs, we apply it to predict zeta potential in ultra-low and pressurized CO2 environments for potential applications in carbonate enhanced oil recovery including miscible CO2 flooding and CO2 sequestration in carbonate reservoirs. Model prediction reveals that pure calcite surface will be positively charged in all investigated brines in pressurized CO2 environment (>1atm). Moreover, the sensitivity of calcite zeta potential to CO2 partial pressure in the various brine is found to be in the sequence of Na2CO3 > Na2SO4 > NaCl > MgCl2 > CaCl2 (Ionic strength=0.1M).

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.

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

NARCIS (Netherlands)

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

2007-01-01

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

A method of reconstructing complex stratigraphic surfaces with multitype fault constraints

Science.gov (United States)

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

2017-06-01

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

Modeling the adsorption of metal ions (Cu 2+, Ni 2+, Pb 2+) onto ACCs using surface complexation models

Science.gov (United States)

Faur-Brasquet, Catherine; Reddad, Zacaria; Kadirvelu, Krishna; Le Cloirec, Pierre

2002-08-01

Activated carbon cloths (ACCs), whose efficiency has been demonstrated for microorganics adsorption from water, were here studied in the removal of metal ions from aqueous solution. Two ACCs are investigated, they are characterized in terms of porosity parameters (BET specific surface area, percentage of microporosity) and chemical characteristics (acidic surface groups, acidity constants, point of zero charge). A first part consists in the experimental study of three metal ions removal (Cu 2+, Ni 2+ and Pb 2+) in a batch reactor. Isotherms modeling by Freundlich and Brunauer-Emmett-Teller (BET) equations enables the following adsorption order: Cu 2+>Ni 2+>Pb 2+ to be determined for adsorption capacities on a molar basis. It may be related to adsorbates characteristics in terms of electronegativity and ionic radius. The influence of adsorbent's microporosity is also shown. Adsorption experiments carried out for pH values ranging from 2 to 10 demonstrate: (i) an adsorption occurring below the precipitation pH; (ii) the strong influence of pH, with a decrease of electrostatic repulsion due to the formation of less charged hydrolyzed species coupled with a decrease of activated carbon surface charge as pH increases. The second part focuses on the modeling of adsorption versus the pH experimental data by the diffuse layer model (DLM) using Fiteql software. The model is efficient to describe the system behavior in the pH range considered. Regarding complexation constants, they show the following affinity for ACC: Pb 2+>Cu 2+>Ni 2+. They are related to initial concentrations used for the three metal ions.

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

Science.gov (United States)

Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

2009-04-15

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

Surface reaction of SnII on goethite (α-FeOOH): surface complexation, redox reaction, reductive dissolution, and phase transformation.

Science.gov (United States)

Dulnee, Siriwan; Scheinost, Andreas C

2014-08-19

To elucidate the potential risk of (126)Sn migration from nuclear waste repositories, we investigated the surface reactions of Sn(II) on goethite as a function of pH and Sn(II) loading under anoxic condition with O2 level redox state and surface structure were investigated by Sn K edge X-ray absorption spectroscopy (XAS), goethite phase transformations were investigated by high-resolution transmission electron microscopy and selected area electron diffraction. The results demonstrate the rapid and complete oxidation of Sn(II) by goethite and formation of Sn(IV) (1)E and (2)C surface complexes. The contribution of (2)C complexes increases with Sn loading. The Sn(II) oxidation leads to a quantitative release of Fe(II) from goethite at low pH, and to the precipitation of magnetite at higher pH. To predict Sn sorption, we applied surface complexation modeling using the charge distribution multisite complexation approach and the XAS-derived surface complexes. Log K values of 15.5 ± 1.4 for the (1)E complex and 19.2 ± 0.6 for the (2)C complex consistently predict Sn sorption across pH 2-12 and for two different Sn loadings and confirm the strong retention of Sn(II) even under anoxic conditions.

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

Science.gov (United States)

Zoll, Alison M.; Schijf, Johan

2012-11-01

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

Implementation and Testing of Advanced Surface Boundary Conditions Over Complex Terrain in A Semi-idealized Model

Science.gov (United States)

Li, Y.; Epifanio, C.

2017-12-01

In numerical prediction models, the interaction between the Earth's surface and the atmosphere is typically accounted for in terms of surface layer parameterizations, whose main job is to specify turbulent fluxes of heat, moisture and momentum across the lower boundary of the model domain. In the case of a domain with complex geometry, implementing the flux conditions (particularly the tensor stress condition) at the boundary can be somewhat subtle, and there has been a notable history of confusion in the CFD community over how to formulate and impose such conditions generally. In the atmospheric case, modelers have largely been able to avoid these complications, at least until recently, by assuming that the terrain resolved at typical model resolutions is fairly gentle, in the sense of having relatively shallow slopes. This in turn allows the flux conditions to be imposed as if the lower boundary were essentially flat. Unfortunately, while this flat-boundary assumption is acceptable for coarse resolutions, as grids become more refined and the geometry of the resolved terrain becomes more complex, the appproach is less justified. With this in mind, the goal of our present study is to explore the implementation and usage of the full, unapproximated version of the turbulent flux/stress conditions in atmospheric models, thus taking full account of the complex geometry of the resolved terrain. We propose to implement the conditions using a semi-idealized model developed by Epifanio (2007), in which the discretized boundary conditions are reduced to a large, sparse-matrix problem. The emphasis will be on fluxes of momentum, as the tensor nature of this flux makes the associated stress condition more difficult to impose, although the flux conditions for heat and moisture will be considered as well. With the resulotion of 90 meters, some of the results show that the typical differences between flat-boundary cases and full/stress cases are on the order of 10%, with extreme

Holographic subregion complexity for singular surfaces

Energy Technology Data Exchange (ETDEWEB)

Bakhshaei, Elaheh [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Mollabashi, Ali [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of); Shirzad, Ahmad [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of)

2017-10-15

Recently holographic prescriptions were proposed to compute the quantum complexity of a given state in the boundary theory. A specific proposal known as 'holographic subregion complexity' is supposed to calculate the complexity of a reduced density matrix corresponding to a static subregion. We study different families of singular subregions in the dual field theory and find the divergence structure and universal terms of holographic subregion complexity for these singular surfaces. We find that there are new universal terms, logarithmic in the UV cut-off, due to the singularities of a family of surfaces including a kink in (2 + 1) dimensions and cones in even dimensional field theories. We also find examples of new divergent terms such as squared logarithm and negative powers times the logarithm of the UV cut-off parameter. (orig.)

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.

Uncertainty analysis of point-by-point sampling complex surfaces using touch probe CMMs DOE for complex surfaces verification with CMM

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, co...

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

International Nuclear Information System (INIS)

Singha, Somdutta; Sarkar, Ujjaini; Luharuka, Pallavi

2013-01-01

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

Reactive solute transport in streams: A surface complexation approach for trace metal sorption

Science.gov (United States)

Runkel, Robert L.; Kimball, Briant A.; McKnight, Diane M.; Bencala, Kenneth E.

1999-01-01

A model for trace metals that considers in-stream transport, metal oxide precipitation-dissolution, and pH-dependent sorption is presented. Linkage between a surface complexation submodel and the stream transport equations provides a framework for modeling sorption onto static and/or dynamic surfaces. A static surface (e.g., an iron- oxide-coated streambed) is defined as a surface with a temporally constant solid concentration. Limited contact between solutes in the water column and the static surface is considered using a pseudokinetic approach. A dynamic surface (e.g., freshly precipitated metal oxides) has a temporally variable solid concentration and is in equilibrium with the water column. Transport and deposition of solute mass sorbed to the dynamic surface is represented in the stream transport equations that include precipitate settling. The model is applied to a pH-modification experiment in an acid mine drainage stream. Dissolved copper concentrations were depressed for a 3 hour period in response to the experimentally elevated pH. After passage of the pH front, copper was desorbed, and dissolved concentrations returned to ambient levels. Copper sorption is modeled by considering sorption to aged hydrous ferric oxide (HFO) on the streambed (static surface) and freshly precipitated HFO in the water column (dynamic surface). Comparison of parameter estimates with reported values suggests that naturally formed iron oxides may be more effective in removing trace metals than synthetic oxides used in laboratory studies. The model's ability to simulate pH, metal oxide precipitation-dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between trace metal chemistry and hydrologic transport at the field scale.

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

NARCIS (Netherlands)

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

2009-01-01

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

Surface-Sensitive and Bulk Studies on the Complexation and Photosensitized Degradation of Catechol by Iron(III) as a Model for Multicomponent Aerosol Systems

Science.gov (United States)

Al-abadleh, H. A.; Tofan-Lazar, J.; Situm, A.; Ruffolo, J.; Slikboer, S.

2013-12-01

Surface water plays a crucial role in facilitating or inhibiting surface reactions in atmospheric aerosols. Little is known about the role of surface water in the complexation of organic molecules to transition metals in multicomponent aerosol systems. We will show results from real time diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments for the in situ complexation of catechol to Fe(III) and its photosensitized degradation under dry and humid conditions. Catechol was chosen as a simple model for humic-like substances (HULIS) in aerosols and aged polyaromatic hydrocarbons (PAH). It has also been detected in secondary organic aerosols (SOA) formed from the reaction of hydroxyl radicals with benzene. Given the importance of the iron content in aerosols and its biogeochemistry, our studies were conducted using FeCl3. For comparison, these surface-sensitive studies were complemented with bulk aqueous ATR-FTIR, UV-vis, and HPLC measurements for structural, quantitative and qualitative information about complexes in the bulk, and potential degradation products. The implications of our studies on understanding interfacial and condensed phase chemistry relevant to multicomponent aerosols, water thin islands on buildings, and ocean surfaces containing transition metals will be discussed.

Self-Organization during Friction in Complex Surface Engineered Tribosystems

Directory of Open Access Journals (Sweden)

Ben D. Beake

2010-02-01

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

Glass Durability Modeling, Activated Complex Theory (ACT)

International Nuclear Information System (INIS)

CAROL, JANTZEN

2005-01-01

The most important requirement for high-level waste glass acceptance for disposal in a geological repository is the chemical durability, expressed as a glass dissolution rate. During the early stages of glass dissolution in near static conditions that represent a repository disposal environment, a gel layer resembling a membrane forms on the glass surface through which ions exchange between the glass and the leachant. The hydrated gel layer exhibits acid/base properties which are manifested as the pH dependence of the thickness and nature of the gel layer. The gel layer has been found to age into either clay mineral assemblages or zeolite mineral assemblages. The formation of one phase preferentially over the other has been experimentally related to changes in the pH of the leachant and related to the relative amounts of Al +3 and Fe +3 in a glass. The formation of clay mineral assemblages on the leached glass surface layers ,lower pH and Fe +3 rich glasses, causes the dissolution rate to slow to a long-term steady state rate. The formation of zeolite mineral assemblages ,higher pH and Al +3 rich glasses, on leached glass surface layers causes the dissolution rate to increase and return to the initial high forward rate. The return to the forward dissolution rate is undesirable for long-term performance of glass in a disposal environment. An investigation into the role of glass stoichiometry, in terms of the quasi-crystalline mineral species in a glass, has shown that the chemistry and structure in the parent glass appear to control the activated surface complexes that form in the leached layers, and these mineral complexes ,some Fe +3 rich and some Al +3 rich, play a role in whether or not clays or zeolites are the dominant species formed on the leached glass surface. The chemistry and structure, in terms of Q distributions of the parent glass, are well represented by the atomic ratios of the glass forming components. Thus, glass dissolution modeling using simple

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-03-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Ams, David A [Los Alamos National Laboratory

2012-06-11

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

Explicit validation of a surface shortwave radiation balance model over snow-covered complex terrain

Science.gov (United States)

Helbig, N.; Löwe, H.; Mayer, B.; Lehning, M.

2010-09-01

A model that computes the surface radiation balance for all sky conditions in complex terrain is presented. The spatial distribution of direct and diffuse sky radiation is determined from observations of incident global radiation, air temperature, and relative humidity at a single measurement location. Incident radiation under cloudless sky is spatially derived from a parameterization of the atmospheric transmittance. Direct and diffuse sky radiation for all sky conditions are obtained by decomposing the measured global radiation value. Spatial incident radiation values under all atmospheric conditions are computed by adjusting the spatial radiation values obtained from the parametric model with the radiation components obtained from the decomposition model at the measurement site. Topographic influences such as shading are accounted for. The radiosity approach is used to compute anisotropic terrain reflected radiation. Validations of the shortwave radiation balance model are presented in detail for a day with cloudless sky. For a day with overcast sky a first validation is presented. Validation of a section of the horizon line as well as of individual radiation components is performed with high-quality measurements. A new measurement setup was designed to determine terrain reflected radiation. There is good agreement between the measurements and the modeled terrain reflected radiation values as well as with incident radiation values. A comparison of the model with a fully three-dimensional radiative transfer Monte Carlo model is presented. That validation reveals a good agreement between modeled radiation values.

Constraining the Surface Energy Balance of Snow in Complex Terrain

Science.gov (United States)

Lapo, Karl E.

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

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

Science.gov (United States)

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

2012-10-01

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

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.

a Range Based Method for Complex Facade Modeling

Science.gov (United States)

Adami, A.; Fregonese, L.; Taffurelli, L.

2011-09-01

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 homogeneous point cloud of

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

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

Directory of Open Access Journals (Sweden)

I. I. Kravchenko

2016-01-01

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

Correlation and prediction of ion exchange equilibria on weak-acid resins by means of the surface complex formation model

International Nuclear Information System (INIS)

Horst, J.

1988-11-01

The present work summarizes investigations of the equilibrium of the exchange of protons, copper, zinc, calcium, magnesium and sodium ions on two weak-acid exchange resins in hydrochloric and carbonic acid bearing solutions at 25 0 C. The description of the state of equilibrium between resin and solution is based on the individual chemical equilibria which have to be adjusted simultaneously. The equilibrium in the liquid phase is described by the mass action law and the condition of electroneutrality using activity coefficients calculated according to the theory of Debye and Hueckel. The exchange equilibria are described by means of a surface complex formation model, which was developed by Davis, James and Leckie for activated aluminia and which has been applied to weak-acid resins. The model concept assumes the resin as a plane surface in which the functional groups are distributed uniformly. (orig./RB) [de

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.

Cellular automaton model for hydrogen transport dynamics through metallic surface

International Nuclear Information System (INIS)

Shimura, K.; Yamaguchi, K.; Terai, T.; Yamawaki, M.

2002-01-01

Hydrogen re-emission and re-combination at the surface of first wall materials are a crucial issue for the understanding of the fuel recycling and for the tritium inventory in plasma facing materials. It is know to be difficult to model the transient behaviour of those processes due to their complex time-transient nature. However, cellular automata (CA) are powerful tools to model such complex systems because of their nature of discreteness in both dependent and independent variables. Then the system can be represented by the fully local interactions between cells. For that reason, complex physical and chemical systems can be described by fairly simple manner. In this study, the kinetics of desorption of adsorbed hydrogen from an ideal metallic surface is modelled in CA. Thermal desorption is simulated with this model and the comparison with the theory of rate processes is performed to identify the validity of this model. The overall results show that this model is reasonable to express the desorption kinetics

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.

Joint surface modeling with thin-plate splines.

Science.gov (United States)

Boyd, S K; Ronsky, J L; Lichti, D D; Salkauskas, K; Chapman, M A; Salkauskas, D

1999-10-01

Mathematical joint surface models based on experimentally determined data points can be used to investigate joint characteristics such as curvature, congruency, cartilage thickness, joint contact areas, as well as to provide geometric information well suited for finite element analysis. Commonly, surface modeling methods are based on B-splines, which involve tensor products. These methods have had success; however, they are limited due to the complex organizational aspect of working with surface patches, and modeling unordered, scattered experimental data points. An alternative method for mathematical joint surface modeling is presented based on the thin-plate spline (TPS). It has the advantage that it does not involve surface patches, and can model scattered data points without experimental data preparation. An analytical surface was developed and modeled with the TPS to quantify its interpolating and smoothing characteristics. Some limitations of the TPS include discontinuity of curvature at exactly the experimental surface data points, and numerical problems dealing with data sets in excess of 2000 points. However, suggestions for overcoming these limitations are presented. Testing the TPS with real experimental data, the patellofemoral joint of a cat was measured with multistation digital photogrammetry and modeled using the TPS to determine cartilage thicknesses and surface curvature. The cartilage thickness distribution ranged between 100 to 550 microns on the patella, and 100 to 300 microns on the femur. It was found that the TPS was an effective tool for modeling joint surfaces because no preparation of the experimental data points was necessary, and the resulting unique function representing the entire surface does not involve surface patches. A detailed algorithm is presented for implementation of the TPS.

Compact complex surfaces with geometric structures related to split quaternions

International Nuclear Information System (INIS)

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

2012-01-01

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

Surface science models of CoMoS hydrodesulfurisation catalysts

Energy Technology Data Exchange (ETDEWEB)

De Jong, A.M.; De Beer, V.H.J.; Van Veen, J.A.R.; Niemantsverdriet, J.W. [Schuit Institute of Catalysis, Eindhoven University of Technology, Eindhoven (Netherlands)

1997-07-01

Characterization of supported catalysts with surface spectroscopic techniques is often limited due to restraints imposed by the support material. The use of flat conducting substrates as a model support offers a way to apply these techniques to their full potential. Such surface science models of silica and alumina supported CoMoS catalysts have been made by impregnating thin SiO{sub 2} and Al{sub 2}O{sub 3} films with a solution of nitrilotriacetic acid (NTA) complexes of cobalt and molybdenum. X-ray Photoelectron Spectroscopy (XPS) spectra indicate that the order in which cobalt and molybdenum transfer to the sulfided state is reversed with respect to oxidic Co and Mo systems prepared by conventional methods, implying that NTA complexation retards the sulfidation of cobalt to temperatures where MoS{sub 2} is already formed. Catalytic tests show that the CoMoS model catalysts exhibit activities for thiophene desulfurisation and product distributions similar to those of their high surface area counterparts. 25 refs.

An initial research on solute migration model coupled with adsorption of surface complexation in groundwater

International Nuclear Information System (INIS)

Qian Tianwei; Chen Fanrong

2003-01-01

The influence of solution chemical action in groundwater on solute migration has attracted increasing public attention, especially adsorption action occurring on surface of solid phase and liquid phase, which has play a great role in solute migration. There are various interpretations on adsorption mechanism, in which surface complexion is one of successful hypothesis. This paper first establishes a geochemical model based on surface complexion and then coupled it with traditional advection-dispersion model to constitute a solute migration model, which can deal with surface complexion action. The simulated results fit very well with those obtained by the precursors, as compared with a published famous example, which indicates that the model set up by this paper is successful. (authors)

New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

KAUST Repository

Hamieh, Ali Imad Ali

2017-01-01

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).

New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

KAUST Repository

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).

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

International Nuclear Information System (INIS)

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

2013-01-01

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

Response surface method applied to the thermoeconomic optimization of a complex cogeneration system modeled in a process simulator

International Nuclear Information System (INIS)

Pires, Thiago S.; Cruz, Manuel E.; Colaço, Marcelo J.

2013-01-01

This work presents the application of a surrogate model – a response surface – to replace the objective function to be minimized in the thermoeconomic optimization of a complex thermal system modeled with the aid of an expert process simulator. The objective function accounts for fuel, capital, operation and maintenance costs of the thermal system, and depends on nine decision variables. The minimization task is performed through the computational integration of two professional programs, a process simulator and a mathematical platform. Five algorithms are used to perform the optimization: the pattern search and genetic algorithms, both available in the mathematical platform, plus three custom-coded algorithms, differential evolution, particle swarm and simulated annealing. A comparative analysis of the performance of all five methods is presented, together with a critical appraisal of the surrogate model effectiveness. In the course of the optimization procedure, the process simulator computes the thermodynamic properties of all flows of the thermal system and solves the mass and energy balances each time the objective function has to be evaluated. By handling a set of radial basis functions as an approximation model to the original computationally expensive objective function, it is found here that the number of function evaluations can be appreciably reduced without significant deviation of the optimal value. The present study indicates that, for a thermoeconomic system optimization problem with a large number of decision variables and/or a costly objective function, the application of the response surface surrogate may prove more efficient than the original simulation model, reducing substantially the computational time involved in the optimization. - Highlights: ► A successful response surface method was proposed. ► The surrogate model may be more efficient than the original simulation model. ► Relative differences of less than 5% were found for the

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

International Nuclear Information System (INIS)

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

2008-01-01

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

Solving complex and disordered surface structures with electron diffraction

International Nuclear Information System (INIS)

Van Hove, M.A.

1987-10-01

The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

Characterization of surface complexes in enhanced Raman scattering

International Nuclear Information System (INIS)

Roy, D.; Furtak, T.E.

1984-01-01

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

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

NARCIS (Netherlands)

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

2013-01-01

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

Model complexity in carbon sequestration:A design of experiment and response surface uncertainty analysis

Science.gov (United States)

Zhang, Y.; Li, S.

2014-12-01

Geologic carbon sequestration (GCS) is proposed for the Nugget Sandstone in Moxa Arch, a regional saline aquifer with a large storage potential. For a proposed storage site, this study builds a suite of increasingly complex conceptual "geologic" model families, using subsets of the site characterization data: a homogeneous model family, a stationary petrophysical model family, a stationary facies model family with sub-facies petrophysical variability, and a non-stationary facies model family (with sub-facies variability) conditioned to soft data. These families, representing alternative conceptual site models built with increasing data, were simulated with the same CO2 injection test (50 years at 1/10 Mt per year), followed by 2950 years of monitoring. Using the Design of Experiment, an efficient sensitivity analysis (SA) is conducted for all families, systematically varying uncertain input parameters. Results are compared among the families to identify parameters that have 1st order impact on predicting the CO2 storage ratio (SR) at both end of injection and end of monitoring. At this site, geologic modeling factors do not significantly influence the short-term prediction of the storage ratio, although they become important over monitoring time, but only for those families where such factors are accounted for. Based on the SA, a response surface analysis is conducted to generate prediction envelopes of the storage ratio, which are compared among the families at both times. Results suggest a large uncertainty in the predicted storage ratio given the uncertainties in model parameters and modeling choices: SR varies from 5-60% (end of injection) to 18-100% (end of monitoring), although its variation among the model families is relatively minor. Moreover, long-term leakage risk is considered small at the proposed site. In the lowest-SR scenarios, all families predict gravity-stable supercritical CO2 migrating toward the bottom of the aquifer. In the highest

Surface complexation modeling for predicting solid phase arsenic concentrations in the sediments of the Mississippi River Valley alluvial aquifer, Arkansas, USA

Science.gov (United States)

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.

Role of competing ions in the mobilization of arsenic in groundwater of Bengal Basin: insight from surface complexation modeling.

Science.gov (United States)

Biswas, Ashis; Gustafsson, Jon Petter; Neidhardt, Harald; Halder, Dipti; Kundu, Amit K; Chatterjee, Debashis; Berner, Zsolt; Bhattacharya, Prosun

2014-05-15

This study assesses the role of competing ions in the mobilization of arsenic (As) by surface complexation modeling of the temporal variability of As in groundwater. The potential use of two different surface complexation models (SCMs), developed for ferrihydrite and goethite, has been explored to account for the temporal variation of As(III) and As(V) concentration, monitored in shallow groundwater of Bengal Basin over a period of 20 months. The SCM for ferrihydrite appears as the better predictor of the observed variation in both As(III) and As(V) concentrations in the study sites. It is estimated that among the competing ions, PO4(3-) is the major competitor of As(III) and As(V) adsorption onto Fe oxyhydroxide, and the competition ability decreases in the order PO4(3-) ≫ Fe(II) > H4SiO4 = HCO3(-). It is further revealed that a small change in pH can also have a significant effect on the mobility of As(III) and As(V) in the aquifers. A decrease in pH increases the concentration of As(III), whereas it decreases the As(V) concentration and vice versa. The present study suggests that the reductive dissolution of Fe oxyhydroxide alone cannot explain the observed high As concentration in groundwater of the Bengal Basin. This study supports the view that the reductive dissolution of Fe oxyhydroxide followed by competitive sorption reactions with the aquifer sediment is the processes responsible for As enrichment in groundwater. Copyright © 2014 Elsevier Ltd. All rights reserved.

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.

Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

Energy Technology Data Exchange (ETDEWEB)

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

2017-07-15

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

Simplified models for surface hyperchannelling

International Nuclear Information System (INIS)

Evdokimov, I.N.; Webb, R.; Armour, D.G.; Karpuzov, D.S.

1979-01-01

Experimental and detailed, three-dimensional computer simulation studies of the scattering of low energy argon ions incident at grazing angles onto a nickel single crystal have shown that under certain, well defined conditions, surface hyperchannelling dominates the reflection process. The applicability of simple computer simulation models to the study of this type of scattering has been investigated by comparing the results obtained using a 'summation of binary collisions' model and a continuous string model with both the experimental observations and the three dimensional model calculations. It has been shown that all the major features of the phenomenon can be reproduced in a qualitative way using the simple models and that the continuous string represents a good approximation to the 'real' crystal over a wide range of angles. The saving in computer time compared with the more complex model makes it practicable to use the simple models to calculate cross-sections and overall scattering intensities for a wide range of geometries. The results of these calculations suggest that the critical angle for the onset of surface hyperchannelling, which is associated with a reduction in scattering intensity and which is thus not too sensitive to the parameters of experimental apparatus is a useful quantity from the point of view of comparison of theoretical calculations with experimental measurements. (author)

DESIGNING OF DEVELOPED SURFACES OF COMPLEX PARTS

Directory of Open Access Journals (Sweden)

S. S. Tyshchenko

2017-04-01

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

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

International Nuclear Information System (INIS)

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

2006-01-01

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

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

Science.gov (United States)

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

2010-11-16

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

Development of Surface Complexation Models of Cr(VI) Adsorption on Soils, Sediments and Model Mixtures of Kaolinite, Montmorillonite, γ-Alumina, Hydrous Manganese and Ferric Oxides and Goethite

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

Surface physics theoretical models and experimental methods

CERN Document Server

Mamonova, Marina V; Prudnikova, I A

2016-01-01

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

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

Science.gov (United States)

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

2016-08-01

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

Comparison of microfacet BRDF model to modified Beckmann-Kirchhoff BRDF model for rough and smooth surfaces.

Science.gov (United States)

Butler, Samuel D; Nauyoks, Stephen E; Marciniak, Michael A

2015-11-02

A popular class of BRDF models is the microfacet models, where geometric optics is assumed. In contrast, more complex physical optics models may more accurately predict the BRDF, but the calculation is more resource intensive. These seemingly disparate approaches are compared in detail for the rough and smooth surface approximations of the modified Beckmann-Kirchhoff BRDF model, assuming Gaussian surface statistics. An approximation relating standard Fresnel reflection with the semi-rough surface polarization term, Q, is presented for unpolarized light. For rough surfaces, the angular dependence of direction cosine space is shown to be identical to the angular dependence in the microfacet distribution function. For polished surfaces, the same comparison shows a breakdown in the microfacet models. Similarities and differences between microfacet BRDF models and the modified Beckmann-Kirchhoff model are identified. The rationale for the original Beckmann-Kirchhoff F(bk)(2) geometric term relative to both microfacet models and generalized Harvey-Shack model is presented. A modification to the geometric F(bk)(2) term in original Beckmann-Kirchhoff BRDF theory is proposed.

First principles studies of complex oxide surfaces and interfaces

International Nuclear Information System (INIS)

Noguera, Claudine; Finocchi, Fabio; Goniakowski, Jacek

2004-01-01

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

Symplectic geometry on moduli spaces of holomorphic bundles over complex surfaces

OpenAIRE

Khesin, Boris; Rosly, Alexei

2000-01-01

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

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

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

Acid base properties of a goethite surface model: A theoretical view

Science.gov (United States)

Aquino, Adelia J. A.; Tunega, Daniel; Haberhauer, Georg; Gerzabek, Martin H.; Lischka, Hans

2008-08-01

Density functional theory is used to compute the effect of protonation, deprotonation, and dehydroxylation of different reactive sites of a goethite surface modeled as a cluster containing six iron atoms constructed from a slab model of the (1 1 0) goethite surface. Solvent effects were treated at two different levels: (i) by inclusion of up to six water molecules explicitly into the quantum chemical calculation and (ii) by using additionally a continuum solvation model for the long-range interactions. Systematic studies were made in order to test the limit of the fully hydrated cluster surfaces by a monomolecular water layer. The main finding is that from the three different types of surface hydroxyl groups (hydroxo, μ-hydroxo, and μ 3-hydroxo), the hydroxo group is most active for protonation whereas μ- and μ 3-hydroxo sites undergo deprotonation more easily. Proton affinity constants (p Ka values) were computed from appropriate protonation/deprotonation reactions for all sites investigated and compared to results obtained from the multisite complexation model (MUSIC). The approach used was validated for the consecutive deprotonation reactions of the [Fe(H 2O) 6] 3+ complex in solution and good agreement between calculated and experimental p Ka values was found. The computed p Ka for all sites of the modeled goethite surface were used in the prediction of the pristine point of zero charge, pH PPZN. The obtained value of 9.1 fits well with published experimental values of 7.0-9.5.

Groundwater and surface-water interaction and effects of pumping in a complex glacial-sediment aquifer, phase 2, east-central Massachusetts

Science.gov (United States)

Eggleston, Jack R.; Zarriello, Phillip J.; Carlson, Carl S.

2015-12-31

The U.S. Geological Survey, in cooperation with the Town of Framingham, Massachusetts, has investigated the potential of proposed groundwater withdrawals at the Birch Road well site to affect nearby surface water bodies and wetlands, including Lake Cochituate, the Sudbury River, and the Great Meadows National Wildlife Refuge in east-central Massachusetts. In 2012, the U.S. Geological Survey developed a Phase 1 numerical groundwater model of a complex glacial-sediment aquifer to synthesize hydrogeologic information and simulate potential future pumping scenarios. The model was developed with MODFLOW-NWT, an updated version of a standard USGS numerical groundwater flow modeling program that improves solution of unconfined groundwater flow problems. The groundwater model and investigations of the aquifer improved understanding of groundwater–surface-water interaction and the effects of groundwater withdrawals on surface-water bodies and wetlands in the study area. The initial work also revealed a need for additional information and model refinements to better understand this complex aquifer system.

Muscle fatigue and contraction intensity modulates the complexity of surface electromyography.

Science.gov (United States)

Cashaback, Joshua G A; Cluff, Tyler; Potvin, Jim R

2013-02-01

Nonlinear dynamical techniques offer a powerful approach for the investigation of physiological time series. Multiscale entropy analyses have shown that pathological and aging systems are less complex than healthy systems and this finding has been attributed to degraded physiological control processes. A similar phenomenon may arise during fatiguing muscle contractions where surface electromyography signals undergo temporal and spectral changes that arise from the impaired regulation of muscle force production. Here we examine the affect of fatigue and contraction intensity on the short and long-term complexity of biceps brachii surface electromyography. To investigate, we used an isometric muscle fatigue protocol (parsed into three windows) and three contraction intensities (% of maximal elbow joint moment: 40%, 70% and 100%). We found that fatigue reduced the short-term complexity of biceps brachii activity during the last third of the fatiguing contraction. We also found that the complexity of surface electromyography is dependent on contraction intensity. Our results show that multiscale entropy is sensitive to muscle fatigue and contraction intensity and we argue it is imperative that both factors be considered when evaluating the complexity of surface electromyography signals. Our data contribute to a converging body of evidence showing that multiscale entropy can quantify subtle information content in physiological time series. Copyright © 2012 Elsevier Ltd. All rights reserved.

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.

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

NARCIS (Netherlands)

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

2010-01-01

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

A theoretical model on surface electronic behavior: Strain effect

International Nuclear Information System (INIS)

Qin, W.G.; Shaw, D.

2009-01-01

Deformation from mechanical loading can affect surface electronic behavior. Surface deformation and electronic behavior can be quantitatively expressed using strain and work function, respectively, and their experimental relationship can be readily determined using the Kelvin probing technique. However, the theoretical correlation between work function and strain has been unclear. This study reports our theoretical exploration, for the first time, of the effect of strain on work function. We propose a simple electrostatic action model by considering the effect of a dislocation on work function of a one-dimensional lattice and further extend this model to the complex conditions for the effect of dislocation density. Based on this model, we established successfully a theoretical correlation between work function and strain.

Synchronization Experiments With A Global Coupled Model of Intermediate Complexity

Science.gov (United States)

Selten, Frank; Hiemstra, Paul; Shen, Mao-Lin

2013-04-01

In the super modeling approach an ensemble of imperfect models are connected through nudging terms that nudge the solution of each model to the solution of all other models in the ensemble. The goal is to obtain a synchronized state through a proper choice of connection strengths that closely tracks the trajectory of the true system. For the super modeling approach to be successful, the connections should be dense and strong enough for synchronization to occur. In this study we analyze the behavior of an ensemble of connected global atmosphere-ocean models of intermediate complexity. All atmosphere models are connected to the same ocean model through the surface fluxes of heat, water and momentum, the ocean is integrated using weighted averaged surface fluxes. In particular we analyze the degree of synchronization between the atmosphere models and the characteristics of the ensemble mean solution. The results are interpreted using a low order atmosphere-ocean toy model.

Surface complexation modeling of groundwater arsenic mobility: Results of a forced gradient experiment in a Red River flood plain aquifer, Vietnam

DEFF Research Database (Denmark)

Jessen, Søren; Postma, Dieke; Larsen, Flemming

2012-01-01

, 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......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......(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...

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

Science.gov (United States)

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

2017-12-01

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

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

Science.gov (United States)

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

2016-07-15

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

Modeling Complex Time Limits

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.

Modeling Complex Systems

CERN Document Server

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).

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.

Reliable low precision simulations in land surface models

Science.gov (United States)

Dawson, Andrew; Düben, Peter D.; MacLeod, David A.; Palmer, Tim N.

2017-12-01

Weather and climate models must continue to increase in both resolution and complexity in order that forecasts become more accurate and reliable. Moving to lower numerical precision may be an essential tool for coping with the demand for ever increasing model complexity in addition to increasing computing resources. However, there have been some concerns in the weather and climate modelling community over the suitability of lower precision for climate models, particularly for representing processes that change very slowly over long time-scales. These processes are difficult to represent using low precision due to time increments being systematically rounded to zero. Idealised simulations are used to demonstrate that a model of deep soil heat diffusion that fails when run in single precision can be modified to work correctly using low precision, by splitting up the model into a small higher precision part and a low precision part. This strategy retains the computational benefits of reduced precision whilst preserving accuracy. This same technique is also applied to a full complexity land surface model, resulting in rounding errors that are significantly smaller than initial condition and parameter uncertainties. Although lower precision will present some problems for the weather and climate modelling community, many of the problems can likely be overcome using a straightforward and physically motivated application of reduced precision.

Water surface modeling from a single viewpoint video.

Science.gov (United States)

Li, Chuan; Pickup, David; Saunders, Thomas; Cosker, Darren; Marshall, David; Hall, Peter; Willis, Philip

2013-07-01

We introduce a video-based approach for producing water surface models. Recent advances in this field output high-quality results but require dedicated capturing devices and only work in limited conditions. In contrast, our method achieves a good tradeoff between the visual quality and the production cost: It automatically produces a visually plausible animation using a single viewpoint video as the input. Our approach is based on two discoveries: first, shape from shading (SFS) is adequate to capture the appearance and dynamic behavior of the example water; second, shallow water model can be used to estimate a velocity field that produces complex surface dynamics. We will provide qualitative evaluation of our method and demonstrate its good performance across a wide range of scenes.

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

Science.gov (United States)

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

2015-01-20

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

Protonation of Different Goethite Surfaces - Unified Models for NaNO3 and NaCl Media

International Nuclear Information System (INIS)

Lutzenkirchen, Johannes; Boily, Jean-Francois F.; Gunneriusson, Lars; Lovgren, L.; Sjojberg, S.

2008-01-01

Acid-base titration data for two goethites samples in sodium nitrate and sodium chloride media are discussed. The data are modeled based on various surface complexation models in the framework of the MUlti SIte Complexation (MUSIC) model. Various assumptions with respect to the goethite morphology are considered in determining the site density of the surface functional groups. The results from the various model applications are not statistically significant in terms of goodness of fit. More importantly, various published assumptions with respect to the goethite morphology (i.e. the contributions of different crystal planes and their repercussions on the ''overall'' site densities of the various surface functional groups) do not significantly affect the final model parameters. The simultaneous fit of the chloride and nitrate data results in electrolyte binding constants, which are applicable over a wide range of electrolyte concentrations including mixtures of chloride and nitrate. Model parameters for the high surface area goethite sample are in excellent agreement with parameters that were independently obtained by another group on different goethite titration data sets

Modeling Complex Systems

International Nuclear Information System (INIS)

Schreckenberg, M

2004-01-01

This book by Nino Boccara presents a compilation of model systems commonly termed as 'complex'. It starts with a definition of the systems under consideration and how to build up a model to describe the complex dynamics. The subsequent chapters are devoted to various categories of mean-field type models (differential and recurrence equations, chaos) and of agent-based models (cellular automata, networks and power-law distributions). Each chapter is supplemented by a number of exercises and their solutions. The table of contents looks a little arbitrary but the author took the most prominent model systems investigated over the years (and up until now there has been no unified theory covering the various aspects of complex dynamics). The model systems are explained by looking at a number of applications in various fields. The book is written as a textbook for interested students as well as serving as a comprehensive reference for experts. It is an ideal source for topics to be presented in a lecture on dynamics of complex systems. This is the first book on this 'wide' topic and I have long awaited such a book (in fact I planned to write it myself but this is much better than I could ever have written it!). Only section 6 on cellular automata is a little too limited to the author's point of view and one would have expected more about the famous Domany-Kinzel model (and more accurate citation!). In my opinion this is one of the best textbooks published during the last decade and even experts can learn a lot from it. Hopefully there will be an actualization after, say, five years since this field is growing so quickly. The price is too high for students but this, unfortunately, is the normal case today. Nevertheless I think it will be a great success! (book review)

SurfKin: an ab initio kinetic code for modeling surface reactions.

Science.gov (United States)

Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K

2014-10-05

In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.

Axisymmetric Lattice Boltzmann Model of Droplet Impact on Solid Surfaces

Science.gov (United States)

Dalgamoni, Hussein; Yong, Xin

2017-11-01

Droplet impact is a ubiquitous fluid phenomena encountered in scientific and engineering applications such as ink-jet printing, coating, electronics manufacturing, and many others. It is of great technological importance to understand the detailed dynamics of drop impact on various surfaces. The lattice Boltzmann method (LBM) emerges as an efficient method for modeling complex fluid systems involving rapidly evolving fluid-fluid and fluid-solid interfaces with complex geometries. In this work, we model droplet impact on flat solid substrates with well-defined wetting behavior using a two-phase axisymmetric LBM with high density and viscosity contrasts. We extend the two-dimensional Lee and Liu model to capture axisymmetric effect in the normal impact. First we compare the 2D axisymmetric results with the 2D and 3D results reported by Lee and Liu to probe the effect of axisymmetric terms. Then, we explore the effects of Weber number, Ohnesorge number, and droplet-surface equilibrium contact angle on the impact. The dynamic contact angle and spreading factor of the droplet during impact are investigated to qualitatively characterize the impact dynamics.

Historical and idealized climate model experiments: an intercomparison of Earth system models of intermediate complexity

DEFF Research Database (Denmark)

Eby, M.; Weaver, A. J.; Alexander, K.

2013-01-01

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 20...

From complex to simple: interdisciplinary stochastic models

International Nuclear Information System (INIS)

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 for certain physical quantities, such as the time dependence of the length of the microtubules, and diffusion coefficients. The second one is a stochastic adsorption model with applications in surface deposition, epidemics and voter systems. We introduce the ‘empty interval method’ and show sample calculations for the time-dependent particle density. These models can serve as an introduction to the field of non-equilibrium statistical physics, and can also be used as a pedagogical tool to exemplify standard statistical physics concepts, such as random walks or the kinetic approach of the master equation. (paper)

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

Directory of Open Access Journals (Sweden)

Wieczorek Andrew S

2010-09-01

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

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

Science.gov (United States)

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

2017-09-24

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

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

DEFF Research Database (Denmark)

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

2007-01-01

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

On a discrete version of the CP 1 sigma model and surfaces immersed in R3

International Nuclear Information System (INIS)

Grundland, A M; Levi, D; Martina, L

2003-01-01

We present a discretization of the CP 1 sigma model. We show that the discrete CP 1 sigma model is described by a nonlinear partial second-order difference equation with rational nonlinearity. To derive discrete surfaces immersed in three-dimensional Euclidean space a 'complex' lattice is introduced. The so-obtained surfaces are characterized in terms of the quadrilateral cross-ratio of four surface points. In this way we prove that all surfaces associated with the discrete CP 1 sigma model are of constant mean curvature. An explicit example of such discrete surfaces is constructed

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

Science.gov (United States)

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

2013-10-21

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. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nonparametric Bayesian Modeling of Complex Networks

DEFF Research Database (Denmark)

Schmidt, Mikkel Nørgaard; Mørup, Morten

2013-01-01

an infinite mixture model as running example, we go through the steps of deriving the model as an infinite limit of a finite parametric model, inferring the model parameters by Markov chain Monte Carlo, and checking the model?s fit and predictive performance. We explain how advanced nonparametric models......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...

Clinical Complexity in Medicine: A Measurement Model of Task and Patient Complexity.

Science.gov (United States)

Islam, R; Weir, C; Del Fiol, G

2016-01-01

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. 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 the infectious disease domain. The measurement model was adapted and modified for the healthcare domain. 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 processes 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. 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. 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.

Whole object surface area and volume of partial-view 3D models

International Nuclear Information System (INIS)

Mulukutla, Gopal K; Proussevitch, Alexander A; Genareau, Kimberly D; Durant, Adam J

2017-01-01

Micro-scale 3D models, important components of many studies in science and engineering, are often used to determine morphological characteristics such as shape, surface area and volume. The application of techniques such as stereoscopic scanning electron microscopy on whole objects often results in ‘partial-view’ models with a portion of object not within the field of view thus not captured in the 3D model. The nature and extent of the surface not captured is dependent on the complex interaction of imaging system attributes (e.g. working distance, viewing angle) with object size, shape and morphology. As a result, any simplistic assumptions in estimating whole object surface area or volume can lead to significant errors. In this study, we report on a novel technique to estimate the physical fraction of an object captured in a partial-view 3D model of an otherwise whole object. This allows a more accurate estimate of surface area and volume. Using 3D models, we demonstrate the robustness of this method and the accuracy of surface area and volume estimates relative to true values. (paper)

Modelling study of sea breezes in a complex coastal environment

Science.gov (United States)

Cai, X.-M.; Steyn, D. G.

This study investigates a mesoscale modelling of sea breezes blowing from a narrow strait into the lower Fraser valley (LFV), British Columbia, Canada, during the period of 17-20 July, 1985. Without a nudging scheme in the inner grid, the CSU-RAMS model produces satisfactory wind and temperature fields during the daytime. In comparison with observation, the agreement indices for surface wind and temperature during daytime reach about 0.6 and 0.95, respectively, while the agreement indices drop to 0.4 at night. In the vertical, profiles of modelled wind and temperature generally agree with tethersonde data collected on 17 and 19 July. The study demonstrates that in late afternoon, the model does not capture the advection of an elevated warm layer which originated from land surfaces outside of the inner grid. Mixed layer depth (MLD) is calculated from model output of turbulent kinetic energy field. Comparison of MLD results with observation shows that the method generates a reliable MLD during the daytime, and that accurate estimates of MLD near the coast require the correct simulation of wind conditions over the sea. The study has shown that for a complex coast environment like the LFV, a reliable modelling study depends not only on local surface fluxes but also on elevated layers transported from remote land surfaces. This dependence is especially important when local forcings are weak, for example, during late afternoon and at night.

Chequered surfaces and complex matrices

International Nuclear Information System (INIS)

Morris, T.R.; Southampton Univ.

1991-01-01

We investigate a large-N matrix model involving general complex matrices. It can be reinterpreted as a model of two hermitian matrices with specific couplings, and as a model of positive definite hermitian matrices. Large-N perturbation theory generates dynamical triangulations in which the triangles can be chequered (i.e. coloured so that neighbours are opposite colours). On a sphere there is a simple relation between such triangulations and those generated by the single hermitian matrix model. For the torus (and a quartic potential) we solve the counting problem for the number of triangulations that cannot be quechered. The critical physics of chequered triangulations is the same as that of the hermitian matrix model. We show this explicitly by solving non-perturbatively pure two-dimensional ''chequered'' gravity. The interpretative framework given here applies to a number of other generalisations of the hermitian matrix model. (orig.)

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

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Fujian MA

2016-10-01

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

Simulation in Complex Modelling

DEFF Research Database (Denmark)

Nicholas, Paul; Ramsgaard Thomsen, Mette; Tamke, Martin

2017-01-01

This paper will discuss the role of simulation in extended architectural design modelling. As a framing paper, the aim is to present and discuss the role of integrated design simulation and feedback between design and simulation in a series of projects under the Complex Modelling framework. Complex...... performance, engage with high degrees of interdependency and allow the emergence of design agency and feedback between the multiple scales of architectural construction. This paper presents examples for integrated design simulation from a series of projects including Lace Wall, A Bridge Too Far and Inflated...... Restraint developed for the research exhibition Complex Modelling, Meldahls Smedie Gallery, Copenhagen in 2016. Where the direct project aims and outcomes have been reported elsewhere, the aim for this paper is to discuss overarching strategies for working with design integrated simulation....

Improving weather predictability by including land-surface model parameter uncertainty

Science.gov (United States)

Orth, Rene; Dutra, Emanuel; Pappenberger, Florian

2016-04-01

The land surface forms an important component of Earth system models and interacts nonlinearly with other parts such as ocean and atmosphere. To capture the complex and heterogenous hydrology of the land surface, land surface models include a large number of parameters impacting the coupling to other components of the Earth system model. Focusing on ECMWF's land-surface model HTESSEL we present in this study a comprehensive parameter sensitivity evaluation using multiple observational datasets in Europe. We select 6 poorly constrained effective parameters (surface runoff effective depth, skin conductivity, minimum stomatal resistance, maximum interception, soil moisture stress function shape, total soil depth) and explore their sensitivity to model outputs such as soil moisture, evapotranspiration and runoff using uncoupled simulations and coupled seasonal forecasts. Additionally we investigate the possibility to construct ensembles from the multiple land surface parameters. In the uncoupled runs we find that minimum stomatal resistance and total soil depth have the most influence on model performance. Forecast skill scores are moreover sensitive to the same parameters as HTESSEL performance in the uncoupled analysis. We demonstrate the robustness of our findings by comparing multiple best performing parameter sets and multiple randomly chosen parameter sets. We find better temperature and precipitation forecast skill with the best-performing parameter perturbations demonstrating representativeness of model performance across uncoupled (and hence less computationally demanding) and coupled settings. Finally, we construct ensemble forecasts from ensemble members derived with different best-performing parameterizations of HTESSEL. This incorporation of parameter uncertainty in the ensemble generation yields an increase in forecast skill, even beyond the skill of the default system. Orth, R., E. Dutra, and F. Pappenberger, 2016: Improving weather predictability by

Measurement of complex surfaces

International Nuclear Information System (INIS)

Brown, G.M.

1993-05-01

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

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

Science.gov (United States)

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

2014-04-28

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

Upscaling of Surface Soil Moisture Using a Deep Learning Model with VIIRS RDR

Directory of Open Access Journals (Sweden)

Dongying Zhang

2017-04-01

Full Text Available In current upscaling of in situ surface soil moisture practices, commonly used novel statistical or machine learning-based regression models combined with remote sensing data show some advantages in accurately capturing the satellite footprint scale of specific local or regional surface soil moisture. However, the performance of most models is largely determined by the size of the training data and the limited generalization ability to accomplish correlation extraction in regression models, which are unsuitable for larger scale practices. In this paper, a deep learning model was proposed to estimate soil moisture on a national scale. The deep learning model has the advantage of representing nonlinearities and modeling complex relationships from large-scale data. To illustrate the deep learning model for soil moisture estimation, the croplands of China were selected as the study area, and four years of Visible Infrared Imaging Radiometer Suite (VIIRS raw data records (RDR were used as input parameters, then the models were trained and soil moisture estimates were obtained. Results demonstrate that the estimated models captured the complex relationship between the remote sensing variables and in situ surface soil moisture with an adjusted coefficient of determination of R ¯ 2 = 0.9875 and a root mean square error (RMSE of 0.0084 in China. These results were more accurate than the Soil Moisture Active Passive (SMAP active radar soil moisture products and the Global Land data assimilation system (GLDAS 0–10 cm depth soil moisture data. Our study suggests that deep learning model have potential for operational applications of upscaling in situ surface soil moisture data at the national scale.

Modeling the Acid-Base Properties of Montmorillonite Edge Surfaces.

Science.gov (United States)

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

2016-12-20

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

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

NARCIS (Netherlands)

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

2004-01-01

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

Modeling complexes of modeled proteins.

Science.gov (United States)

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.

Enhancing the Simplified Surface Energy Balance (SSEB) Approach for Estimating Landscape ET: Validation with the METRIC model

Science.gov (United States)

Senay, Gabriel B.; Budde, Michael E.; Verdin, James P.

2011-01-01

Evapotranspiration (ET) can be derived from satellite data using surface energy balance principles. METRIC (Mapping EvapoTranspiration at high Resolution with Internalized Calibration) is one of the most widely used models available in the literature to estimate ET from satellite imagery. The Simplified Surface Energy Balance (SSEB) model is much easier and less expensive to implement. The main purpose of this research was to present an enhanced version of the Simplified Surface Energy Balance (SSEB) model and to evaluate its performance using the established METRIC model. In this study, SSEB and METRIC ET fractions were compared using 7 Landsat images acquired for south central Idaho during the 2003 growing season. The enhanced SSEB model compared well with the METRIC model output exhibiting an r2 improvement from 0.83 to 0.90 in less complex topography (elevation less than 2000 m) and with an improvement of r2 from 0.27 to 0.38 in more complex (mountain) areas with elevation greater than 2000 m. Independent evaluation showed that both models exhibited higher variation in complex topographic regions, although more with SSEB than with METRIC. The higher ET fraction variation in the complex mountainous regions highlighted the difficulty of capturing the radiation and heat transfer physics on steep slopes having variable aspect with the simple index model, and the need to conduct more research. However, the temporal consistency of the results suggests that the SSEB model can be used on a wide range of elevation (more successfully up 2000 m) to detect anomalies in space and time for water resources management and monitoring such as for drought early warning systems in data scarce regions. SSEB has a potential for operational agro-hydrologic applications to estimate ET with inputs of surface temperature, NDVI, DEM and reference ET.

Evaluating the suitability of the SWAN/COSMO-2 model system to simulate short-crested surface waves for a narrow lake with complex bathymetry

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.

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.

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

Science.gov (United States)

Khayet, Mohamed; Fernández, Victoria

2012-11-14

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

Estimating the complexity of 3D structural models using machine learning methods

Science.gov (United States)

Mejía-Herrera, Pablo; Kakurina, Maria; Royer, Jean-Jacques

2016-04-01

Quantifying the complexity of 3D geological structural models can play a major role in natural resources exploration surveys, for predicting environmental hazards or for forecasting fossil resources. This paper proposes a structural complexity index which can be used to help in defining the degree of effort necessary to build a 3D model for a given degree of confidence, and also to identify locations where addition efforts are required to meet a given acceptable risk of uncertainty. In this work, it is considered that the structural complexity index can be estimated using machine learning methods on raw geo-data. More precisely, the metrics for measuring the complexity can be approximated as the difficulty degree associated to the prediction of the geological objects distribution calculated based on partial information on the actual structural distribution of materials. The proposed methodology is tested on a set of 3D synthetic structural models for which the degree of effort during their building is assessed using various parameters (such as number of faults, number of part in a surface object, number of borders, ...), the rank of geological elements contained in each model, and, finally, their level of deformation (folding and faulting). The results show how the estimated complexity in a 3D model can be approximated by the quantity of partial data necessaries to simulated at a given precision the actual 3D model without error using machine learning algorithms.

Assessing modeled Greenland surface mass balance in the GISS Model E2 and its sensitivity to surface albedo

Science.gov (United States)

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.

Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations

Science.gov (United States)

Jain, Vaibhav; Maiti, Prabal K.; Bharatam, Prasad V.

2016-09-01

Computational studies performed on dendrimer-drug complexes usually consider 1:1 stoichiometry, which is far from reality, since in experiments more number of drug molecules get encapsulated inside a dendrimer. In the present study, molecular dynamic (MD) simulations were implemented to characterize the more realistic molecular models of dendrimer-drug complexes (1:n stoichiometry) in order to understand the effect of high drug loading on the structural properties and also to unveil the atomistic level details. For this purpose, possible inclusion complexes of model drug Nateglinide (Ntg) (antidiabetic, belongs to Biopharmaceutics Classification System class II) with amine- and acetyl-terminated G4 poly(amidoamine) (G4 PAMAM(NH2) and G4 PAMAM(Ac)) dendrimers at neutral and low pH conditions are explored in this work. MD simulation analysis on dendrimer-drug complexes revealed that the drug encapsulation efficiency of G4 PAMAM(NH2) and G4 PAMAM(Ac) dendrimers at neutral pH was 6 and 5, respectively, while at low pH it was 12 and 13, respectively. Center-of-mass distance analysis showed that most of the drug molecules are located in the interior hydrophobic pockets of G4 PAMAM(NH2) at both the pH; while in the case of G4 PAMAM(Ac), most of them are distributed near to the surface at neutral pH and in the interior hydrophobic pockets at low pH. Structural properties such as radius of gyration, shape, radial density distribution, and solvent accessible surface area of dendrimer-drug complexes were also assessed and compared with that of the drug unloaded dendrimers. Further, binding energy calculations using molecular mechanics Poisson-Boltzmann surface area approach revealed that the location of drug molecules in the dendrimer is not the decisive factor for the higher and lower binding affinity of the complex, but the charged state of dendrimer and drug, intermolecular interactions, pH-induced conformational changes, and surface groups of dendrimer do play an

Characteristics of capacitance-micro-displacement for model of complex interior surface of the 3D Taiji ball and its applications

Science.gov (United States)

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.

Surface Complexation of Neptunium(V) with Goethite

International Nuclear Information System (INIS)

Jerden, James L.; Kropf, A. Jeremy

2007-01-01

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

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

Science.gov (United States)

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

2015-10-01

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

Final Report: Optimal Model Complexity in Geological Carbon Sequestration: A Response Surface Uncertainty Analysis

Energy Technology Data Exchange (ETDEWEB)

Zhang, Ye [Univ. of Wyoming, Laramie, WY (United States)

2018-01-17

The critical component of a risk assessment study in evaluating GCS is an analysis of uncertainty in CO2 modeling. In such analyses, direct numerical simulation of CO2 flow and leakage requires many time-consuming model runs. Alternatively, analytical methods have been developed which allow fast and efficient estimation of CO2 storage and leakage, although restrictive assumptions on formation rock and fluid properties are employed. In this study, an intermediate approach is proposed based on the Design of Experiment and Response Surface methodology, which consists of using a limited number of numerical simulations to estimate a prediction outcome as a combination of the most influential uncertain site properties. The methodology can be implemented within a Monte Carlo framework to efficiently assess parameter and prediction uncertainty while honoring the accuracy of numerical simulations. The choice of the uncertain properties is flexible and can include geologic parameters that influence reservoir heterogeneity, engineering parameters that influence gas trapping and migration, and reactive parameters that influence the extent of fluid/rock reactions. The method was tested and verified on modeling long-term CO2 flow, non-isothermal heat transport, and CO2 dissolution storage by coupling two-phase flow with explicit miscibility calculation using an accurate equation of state that gives rise to convective mixing of formation brine variably saturated with CO2. All simulations were performed using three-dimensional high-resolution models including a target deep saline aquifer, overlying caprock, and a shallow aquifer. To evaluate the uncertainty in representing reservoir permeability, sediment hierarchy of a heterogeneous digital stratigraphy was mapped to create multiple irregularly shape stratigraphic models of decreasing geologic resolutions: heterogeneous (reference), lithofacies, depositional environment, and a (homogeneous) geologic formation. To ensure model

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Model complexity control for hydrologic prediction

NARCIS (Netherlands)

Schoups, G.; Van de Giesen, N.C.; Savenije, H.H.G.

2008-01-01

A common concern in hydrologic modeling is overparameterization of complex models given limited and noisy data. This leads to problems of parameter nonuniqueness and equifinality, which may negatively affect prediction uncertainties. A systematic way of controlling model complexity is therefore

Triton: Scattering models and surface/atmosphere constraints

International Nuclear Information System (INIS)

Thompson, W.R.

1989-01-01

Modeling of Triton's spectrum indicates a bright scattering layer of optical depth τ≅3 overlying an optically deep layer of CH 4 with high absorption and little scattering. UV absorption in the spectrum indicates τ≅0.3 of red-yellow haze, although some color may also arise from complex organics partially visible on the surface. An analysis of this and other (spectro)photometric evidence indicates that Triton most likely has a bright surface, which was partially visible in 1977-1980. Geometric albedo p=0.62 +0.18 -0.12 , radius r = 1480 ± 180 km, and temperature T = 48 ± 6 K. With scattering optical depths of 0.3-3 and ∼1-10 mb of N 2 , a Mars-like atmospheric density and surface visibility pertain. Imaging with the 0.62μm CH 4 filter of the Voyager 2 wide angle camera could show ∼20% contrast between the average surface and clean exposures of CH 4 ice (which is not limited to the polar caps). Low far-infrared atmospheric opacity will in principle allow the detection of thermal gradients in the surface caused by optically transmitting but infrared opaque CH 4 and N 2 ice

Surface characterisation of synthetic coal chars made from model compounds

Energy Technology Data Exchange (ETDEWEB)

Arenillas, A.; Pevida, C.; Rubiera, F.; Palacios, J.M.; Navarrete, R.; Denoyel, R.; Rouquerol, J.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Oviedo (Spain)

2004-07-01

Knowledge of surface properties is essential for understanding the reaction mechanisms involved in several coal conversion processes. However, due to the complexity and heterogeneity of coal this is rather difficult and the use of known model compounds could be a valuable tool. Single model compounds have been widely used, but they give a quite simplified picture. In this work a mixture of model compounds in a phenol-formaldehyde matrix was cured in order to create cross-linked structures. The obtained synthetic coal was pyrolysed in a fixed bed reactor, under helium atmosphere. The surface composition of the chars was evaluated by XPS, adsorption gravimetry of water vapour, temperature-programmed desorption and potentiometric titration. Texture was characterised by N{sub 2} and CO{sub 2} adsorption isotherms at 77 and 273 K, respectively, and immersion calorimetry in benzene. The results obtained from the different techniques were contrasted in order to give an overview of the surface properties (chemical and physical) of the samples studied. Chars obtained under the same operating conditions from a high volatile bituminous coal were used as a reference.

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

Science.gov (United States)

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

1980-01-01

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

Multifaceted Modelling of Complex Business Enterprises.

Science.gov (United States)

Chakraborty, Subrata; Mengersen, Kerrie; Fidge, Colin; Ma, Lin; Lassen, David

2015-01-01

We formalise and present a new generic multifaceted complex system approach for modelling complex business enterprises. Our method has a strong focus on integrating the various data types available in an enterprise which represent the diverse perspectives of various stakeholders. We explain the challenges faced and define a novel approach to converting diverse data types into usable Bayesian probability forms. The data types that can be integrated include historic data, survey data, and management planning data, expert knowledge and incomplete data. The structural complexities of the complex system modelling process, based on various decision contexts, are also explained along with a solution. This new application of complex system models as a management tool for decision making is demonstrated using a railway transport case study. The case study demonstrates how the new approach can be utilised to develop a customised decision support model for a specific enterprise. Various decision scenarios are also provided to illustrate the versatility of the decision model at different phases of enterprise operations such as planning and control.

Multifaceted Modelling of Complex Business Enterprises

Science.gov (United States)

2015-01-01

We formalise and present a new generic multifaceted complex system approach for modelling complex business enterprises. Our method has a strong focus on integrating the various data types available in an enterprise which represent the diverse perspectives of various stakeholders. We explain the challenges faced and define a novel approach to converting diverse data types into usable Bayesian probability forms. The data types that can be integrated include historic data, survey data, and management planning data, expert knowledge and incomplete data. The structural complexities of the complex system modelling process, based on various decision contexts, are also explained along with a solution. This new application of complex system models as a management tool for decision making is demonstrated using a railway transport case study. The case study demonstrates how the new approach can be utilised to develop a customised decision support model for a specific enterprise. Various decision scenarios are also provided to illustrate the versatility of the decision model at different phases of enterprise operations such as planning and control. PMID:26247591

Comparison of two perturbation methods to estimate the land surface modeling uncertainty

Science.gov (United States)

Su, H.; Houser, P.; Tian, Y.; Kumar, S.; Geiger, J.; Belvedere, D.

2007-12-01

In land surface modeling, it is almost impossible to simulate the land surface processes without any error because the earth system is highly complex and the physics of the land processes has not yet been understood sufficiently. In most cases, people want to know not only the model output but also the uncertainty in the modeling, to estimate how reliable the modeling is. Ensemble perturbation is an effective way to estimate the uncertainty in land surface modeling, since land surface models are highly nonlinear which makes the analytical approach not applicable in this estimation. The ideal perturbation noise is zero mean Gaussian distribution, however, this requirement can't be satisfied if the perturbed variables in land surface model have physical boundaries because part of the perturbation noises has to be removed to feed the land surface models properly. Two different perturbation methods are employed in our study to investigate their impact on quantifying land surface modeling uncertainty base on the Land Information System (LIS) framework developed by NASA/GSFC land team. One perturbation method is the built-in algorithm named "STATIC" in LIS version 5; the other is a new perturbation algorithm which was recently developed to minimize the overall bias in the perturbation by incorporating additional information from the whole time series for the perturbed variable. The statistical properties of the perturbation noise generated by the two different algorithms are investigated thoroughly by using a large ensemble size on a NASA supercomputer and then the corresponding uncertainty estimates based on the two perturbation methods are compared. Their further impacts on data assimilation are also discussed. Finally, an optimal perturbation method is suggested.

Modelling metal-humic substances-surface systems: reasons for success, failure and possible routes for peace of mind

International Nuclear Information System (INIS)

Reiller, P.E.

2012-01-01

Iron oxides and oxy-hydroxides are commonly of considerable importance in the sorption of ions onto rocks, soils and sediments. They can be the controlling sorptive phases even if they are present in relatively small quantities. In common with other oxides and clay minerals, the sorption pH-edge of metals is directly linked to their hydrolysis: the higher the residual charge on the metal ion, the lower the pH-edge. Modelling of this process has been successfully carried out using different microscopic or macroscopic definitions of the interface (e.g. surface complexation or ion exchange models that may or may not include mineralogical descriptions). The influence of organic material on the sorption of many metals is of significant. This organic material includes simple organic molecules and more complex exo-polymeric substances (e.g. humic substances) produced by the decay of natural organic matter. Sorption of this organic material to mineral surfaces has been the subject of a large body of work. The various types of organic substances do not share the same affinities for mineral surfaces in general, and for iron oxides and oxy-hydroxides in particular. In those cases in which successful models of the component binary systems (i.e. metal-surface, metal-organic, organic-surface) have been developed, the formation of mixed surface complexes, the evolution of the surface itself, the addition order in laboratory systems, and the evolution of natural organic matter fractions during sorption, have often precluded a satisfactory description of metal-surface-organic ternary systems over a sufficiently wide range of parameter values (i.e. pH, ionic strength, concentration of humic substances). This manuscript describes the reasons for some successes and failures in the modelling of the ternary systems. Promising recent advances and possible methods of providing more complete descriptions of these intricate systems are also discussed. (author)

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.

Surface complexation modeling of groundwater arsenic mobility: Results of a forced gradient experiment in a Red River flood plain aquifer, Vietnam

Science.gov (United States)

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

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

Science.gov (United States)

Cohen, Sagy; Willgoose, Garry; Hancock, Greg

2009-09-01

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

Model of coordination melting of crystals and anisotropy of physical and chemical properties of the surface

Science.gov (United States)

Bokarev, Valery P.; Krasnikov, Gennady Ya

2018-02-01

Based on the evaluation of the properties of crystals, such as surface energy and its anisotropy, the surface melting temperature, the anisotropy of the work function of the electron, and the anisotropy of adsorption, were shown the advantages of the model of coordination melting (MCM) in calculating the surface properties of crystals. The model of coordination melting makes it possible to calculate with an acceptable accuracy the specific surface energy of the crystals, the anisotropy of the surface energy, the habit of the natural crystals, the temperature of surface melting of the crystal, the anisotropy of the electron work function and the anisotropy of the adhesive properties of single-crystal surfaces. The advantage of our model is the simplicity of evaluating the surface properties of the crystal based on the data given in the reference literature. In this case, there is no need for a complex mathematical tool, which is used in calculations using quantum chemistry or modeling by molecular dynamics.

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

Science.gov (United States)

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

2001-01-01

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

Solar control: A general method for modelling of solar gains through complex facades in building simulation programs

Energy Technology Data Exchange (ETDEWEB)

Kuhn, Tilmann E.; Herkel, Sebastian [Fraunhofer Institute for Solar Energy Systems ISE, Heidenhofstr. 2, 79110 Freiburg (Germany); Frontini, Francesco [Fraunhofer Institute for Solar Energy Systems ISE, Heidenhofstr. 2, 79110 Freiburg (Germany); Politecnico di Milano, Dipartimento BEST, Via Bonardi 9, 20133 Milano (Italy); Strachan, Paul; Kokogiannakis, Georgios [ESRU, Dept. of Mechanical Eng., University of Strathclyde, Glasgow G1 1XJ (United Kingdom)

2011-01-15

This paper describes a new general method for building simulation programs which is intended to be used for the modelling of complex facades. The term 'complex facades' is used to designate facades with venetian blinds, prismatic layers, light re-directing surfaces, etc. In all these cases, the facade properties have a complex angular dependence. In addition to this, such facades very often have non-airtight layers and/or imperfect components (e.g. non-ideal sharp edges, non-flat surfaces,..). Therefore building planners often had to neglect some of the innovative features and to use 'work-arounds' in order to approximate the properties of complex facades in building simulation programs. A well-defined methodology for these cases was missing. This paper presents such a general methodology. The main advantage of the new method is that it only uses measureable quantities of the transparent or translucent part of the facade as a whole. This is the main difference in comparison with state of the art modelling based on the characteristics of the individual subcomponents, which is often impossible due to non-existing heat- and/or light-transfer models within the complex facade. It is shown that the new method can significantly increase the accuracy of heating/cooling loads and room temperatures. (author)

On the utility of land surface models for agricultural drought monitoring

Directory of Open Access Journals (Sweden)

W. T. Crow

2012-09-01

Full Text Available The lagged rank cross-correlation between model-derived root-zone soil moisture estimates and remotely sensed vegetation indices (VI is examined between January 2000 and December 2010 to quantify the skill of various soil moisture models for agricultural drought monitoring. Examined modeling strategies range from a simple antecedent precipitation index to the application of modern land surface models (LSMs based on complex water and energy balance formulations. A quasi-global evaluation of lagged VI/soil moisture cross-correlation suggests, when globally averaged across the entire annual cycle, soil moisture estimates obtained from complex LSMs provide little added skill (< 5% in relative terms in anticipating variations in vegetation condition relative to a simplified water accounting procedure based solely on observed precipitation. However, larger amounts of added skill (5–15% in relative terms can be identified when focusing exclusively on the extra-tropical growing season and/or utilizing soil moisture values acquired by averaging across a multi-model ensemble.

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...

Polynomial fuzzy model-based approach for underactuated surface vessels

DEFF Research Database (Denmark)

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

2018-01-01

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

Contrasting model complexity under a changing climate in a headwaters catchment.

Science.gov (United States)

Foster, L.; Williams, K. H.; Maxwell, R. M.

2017-12-01

Alpine, snowmelt-dominated catchments are the source of water for more than 1/6th of the world's population. These catchments are topographically complex, leading to steep weather gradients and nonlinear relationships between water and energy fluxes. Recent evidence suggests that alpine systems are more sensitive to climate warming, but these regions are vastly simplified in climate models and operational water management tools due to computational limitations. Simultaneously, point-scale observations are often extrapolated to larger regions where feedbacks can both exacerbate or mitigate locally observed changes. It is critical to determine whether projected climate impacts are robust to different methodologies, including model complexity. Using high performance computing and an integrated model of a representative headwater catchment we determined the hydrologic response from 30 projected climate changes to precipitation, temperature and vegetation for the Rocky Mountains. Simulations were run with 100m and 1km resolution, and with and without lateral subsurface flow in order to vary model complexity. We found that model complexity alters nonlinear relationships between water and energy fluxes. Higher-resolution models predicted larger changes per degree of temperature increase than lower resolution models, suggesting that reductions to snowpack, surface water, and groundwater due to warming may be underestimated in simple models. Increases in temperature were found to have a larger impact on water fluxes and stores than changes in precipitation, corroborating previous research showing that mountain systems are significantly more sensitive to temperature changes than to precipitation changes and that increases in winter precipitation are unlikely to compensate for increased evapotranspiration in a higher energy environment. These numerical experiments help to (1) bracket the range of uncertainty in published literature of climate change impacts on headwater

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-07-01

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

Assessment of Land Surface Complexity In Relation To Information Capacity and the Fractal Dimension in Different Landform Regions Using Landsat Data

International Nuclear Information System (INIS)

Hong, Wang Xu; Huijie, Qin; Zhe, Zhang; Fei, Li

2014-01-01

Remote sensing images are highly structured, and contiguous pixels of space domain have strong correlations that contain abundant information on land surface structure features and land surface electromagnetic radiation features. The information capacity model, which is a quality evaluation model based on a multi-dimensional histogram, includes local correlations within different pixels. Thus, the information capacity can illustrate land surface structural information more objectively and effectively than other single-pixel calculation models. Our results reveal that the information capacity value correlates well with the meaningful grey level of remote sensing imagery. This high correlation is related to the complexity of terrestrial surface landscapes. Therefore, information capacity, as applied to geoscience, is introduced in this study to demonstrate the spatial differentiation of information capacity of different landform regions. Generally, the information capacity of a mountain is large and is followed in decreasing order by those of the hills and the plains. Moreover, the correlation between information capacity and the fractal dimension is analysed. Based on the results of this study, it can be concluded that the level of correlation for information capacity and the fractal dimension is high, and the correlation coefficient for the basic landform areas and the loess landform areas is 0.874 and 0.825, respectively. Finally, this paper proposes that information capacity be used as a new reference index for geoscientific analysis in quantitative research on the characteristics of land surface complexity

Extracting surface diffusion coefficients from batch adsorption measurement data: application of the classic Langmuir kinetics model.

Science.gov (United States)

Chu, Khim Hoong

2017-11-09

Surface diffusion coefficients may be estimated by fitting solutions of a diffusion model to batch kinetic data. For non-linear systems, a numerical solution of the diffusion model's governing equations is generally required. We report here the application of the classic Langmuir kinetics model to extract surface diffusion coefficients from batch kinetic data. The use of the Langmuir kinetics model in lieu of the conventional surface diffusion model allows derivation of an analytical expression. The parameter estimation procedure requires determining the Langmuir rate coefficient from which the pertinent surface diffusion coefficient is calculated. Surface diffusion coefficients within the 10 -9 to 10 -6  cm 2 /s range obtained by fitting the Langmuir kinetics model to experimental kinetic data taken from the literature are found to be consistent with the corresponding values obtained from the traditional surface diffusion model. The virtue of this simplified parameter estimation method is that it reduces the computational complexity as the analytical expression involves only an algebraic equation in closed form which is easily evaluated by spreadsheet computation.

Updating the debate on model complexity

Science.gov (United States)

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.”

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

Science.gov (United States)

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

2015-05-18

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

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

Science.gov (United States)

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

2018-01-01

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

Capturing and modelling high-complex alluvial topography with UAS-borne laser scanning

Science.gov (United States)

Mandlburger, Gottfried; Wieser, Martin; Pfennigbauer, Martin

2015-04-01

Due to fluvial activity alluvial forests are zones of highest complexity and relief energy. Alluvial forests are dominated by new and pristine channels in consequence of current and historic flood events. Apart from topographic features, the vegetation structure is typically very complex featuring, both, dense under story as well as high trees. Furthermore, deadwood and debris carried from upstream during periods of high discharge within the river channel are deposited in these areas. Therefore, precise modelling of the micro relief of alluvial forests using standard tools like Airborne Laser Scanning (ALS) is hardly feasible. Terrestrial Laser Scanning (TLS), in turn, is very time consuming for capturing larger areas as many scan positions are necessary for obtaining complete coverage due to view occlusions in the forest. In the recent past, the technological development of Unmanned Arial Systems (UAS) has reached a level that light-weight survey-grade laser scanners can be operated from these platforms. For capturing alluvial topography this could bridge the gap between ALS and TLS in terms of providing a very detailed description of the topography and the vegetation structure due to the achievable very high point density of >100 points per m2. In our contribution we demonstrate the feasibility to apply UAS-borne laser scanning for capturing and modelling the complex topography of the study area Neubacher Au, an alluvial forest at the pre-alpine River Pielach (Lower Austria). The area was captured with Riegl's VUX-1 compact time-of-flight laser scanner mounted on a RiCopter (X-8 array octocopter). The scanner features an effective scan rate of 500 kHz and was flown in 50-100 m above ground. At this flying height the laser footprint is 25-50 mm allowing mapping of very small surface details. Furthermore, online waveform processing of the backscattered laser energy enables the retrieval of multiple targets for single laser shots resulting in a dense point cloud of

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-10-01

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

Nanofluidic structures with complex three-dimensional surfaces

International Nuclear Information System (INIS)

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

2009-01-01

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

First results from the International Urban Energy Balance Model Comparison: Model Complexity

Science.gov (United States)

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

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

Science.gov (United States)

Firle, Sascha Oliver

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

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

Science.gov (United States)

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

2002-01-01

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

Eco-hydrological process simulations within an integrated surface water-groundwater model

DEFF Research Database (Denmark)

Butts, Michael; Loinaz, Maria Christina; Bauer-Gottwein, Peter

2014-01-01

Integrated water resources management requires tools that can quantify changes in groundwater, surface water, water quality and ecosystem health, as a result of changes in catchment management. To address these requirements we have developed an integrated eco-hydrological modelling framework...... that allows hydrologists and ecologists to represent the complex and dynamic interactions occurring between surface water, ground water, water quality and freshwater ecosystems within a catchment. We demonstrate here the practical application of this tool to two case studies where the interaction of surface...... water and ground water are important for the ecosystem. In the first, simulations are performed to understand the importance of surface water-groundwater interactions for a restored riparian wetland on the Odense River in Denmark as part of a larger investigation of water quality and nitrate retention...

Modeling Np and Pu transport with a surface complexation model and spatially variant sorption capacities: Implications for reactive transport modeling and performance assessments of nuclear waste disposal sites

Science.gov (United States)

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

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Characterization of metal additive manufacturing surfaces using synchrotron X-ray CT and micromechanical modeling

Science.gov (United States)

Kantzos, C. A.; Cunningham, R. W.; Tari, V.; Rollett, A. D.

2018-05-01

Characterizing complex surface topologies is necessary to understand stress concentrations created by rough surfaces, particularly those made via laser power-bed additive manufacturing (AM). Synchrotron-based X-ray microtomography (μ XCT) of AM surfaces was shown to provide high resolution detail of surface features and near-surface porosity. Using the CT reconstructions to instantiate a micromechanical model indicated that surface notches and near-surface porosity both act as stress concentrators, while adhered powder carried little to no load. Differences in powder size distribution had no direct effect on the relevant surface features, nor on stress concentrations. Conventional measurements of surface roughness, which are highly influenced by adhered powder, are therefore unlikely to contain the information relevant to damage accumulation and crack initiation.

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.

Computational model of dose response for low-LET-induced complex chromosomal aberrations

International Nuclear Information System (INIS)

Eidelman, Y.A.; Andreev, S.G.

2015-01-01

Experiments with full-colour mFISH chromosome painting have revealed high yield of radiation-induced complex chromosomal aberrations (CAs). The ratio of complex to simple aberrations is dependent on cell type and linear energy transfer. Theoretical analysis has demonstrated that the mechanism of CA formation as a result of interaction between lesions at a surface of chromosome territories does not explain high complexes-to-simples ratio in human lymphocytes. The possible origin of high yields of γ-induced complex CAs was investigated in the present work by computer simulation. CAs were studied on the basis of chromosome structure and dynamics modelling and the hypothesis of CA formation on nuclear centres. The spatial organisation of all chromosomes in a human interphase nucleus was predicted by simulation of mitosis-to-interphase chromosome structure transition. Two scenarios of CA formation were analysed, 'static' (existing in a nucleus prior to irradiation) centres and 'dynamic' (formed in response to irradiation) centres. The modelling results reveal that under certain conditions, both scenarios explain quantitatively the dose-response relationships for both simple and complex γ-induced inter-chromosomal exchanges observed by mFISH chromosome painting in the first post-irradiation mitosis in human lymphocytes. (authors)

Modelling for Near-Surface Transport Dynamics of Hydrogen of Plasma Facing Materials by use of Cellular Automaton

International Nuclear Information System (INIS)

Shimura, K.; Terai, T.; Yamawaki, M.

2003-01-01

In this study, the kinetics of desorption of adsorbed hydrogen from an ideal metallic surface is modelled in Cellular Automaton (CA). The modelling is achieved by downgrading the surface to one dimension. The model consists of two parts that are surface migration and desorption. The former is attained by randomly sorting the particles at each time, the latter is realised by modelling the thermally-activated process. For the verification of this model, thermal desorption is simulated then the comparison with the chemical kinetics is carried out. Excellent agreement is observed from the result. The results show that this model is reasonable to express the recombinative desorption of two chemisorbed adatoms. Though, the application of this model is limited to the second-order reaction case. But it can be believed that the groundwork of modelling the transport dynamics of hydrogen through the surface under complex conditions is established

Generalized molybdenum oxide surface chemical state XPS determination via informed amorphous sample model

Energy Technology Data Exchange (ETDEWEB)

Baltrusaitis, Jonas, E-mail: job314@lehigh.edu [Department of Chemical Engineering, Lehigh University, B336 Iacocca Hall, 111 Research Drive, Bethlehem, PA 18015 (United States); PhotoCatalytic Synthesis group, MESA+ Institute for Nanotechnology, Faculty of Science and Technology, University of Twente, Meander 229, P.O. Box 217, 7500 AE Enschede (Netherlands); Mendoza-Sanchez, Beatriz [CRANN, Chemistry School, Trinity College Dublin, Dublin (Ireland); Fernandez, Vincent [Institut des Matériaux Jean Rouxel, 2 rue de la Houssinière, BP 32229, F-44322 Nantes Cedex 3 (France); Veenstra, Rick [PhotoCatalytic Synthesis group, MESA+ Institute for Nanotechnology, Faculty of Science and Technology, University of Twente, Meander 229, P.O. Box 217, 7500 AE Enschede (Netherlands); Dukstiene, Nijole [Department of Physical and Inorganic Chemistry, Kaunas University of Technology, Radvilenu pl. 19, LT-50254 Kaunas (Lithuania); Roberts, Adam [Kratos Analytical Ltd, Trafford Wharf Road, Wharfside, Manchester, M17 1GP (United Kingdom); Fairley, Neal [Casa Software Ltd, Bay House, 5 Grosvenor Terrace, Teignmouth, Devon TQ14 8NE (United Kingdom)

2015-01-30

Highlights: • We analyzed and modeled spectral envelopes of complex molybdenum oxides. • Molybdenum oxide films of varying valence and crystallinity were synthesized. • MoO{sub 3} and MoO{sub 2} line shapes from experimental data were created. • Informed amorphous sample model (IASM) developed. • Amorphous molybdenum oxide XPS envelopes were interpreted. - Abstract: Accurate elemental oxidation state determination for the outer surface of a complex material is of crucial importance in many science and engineering disciplines, including chemistry, fundamental and applied surface science, catalysis, semiconductors and many others. X-ray photoelectron spectroscopy (XPS) is the primary tool used for this purpose. The spectral data obtained, however, is often very complex and can be subject to incorrect interpretation. Unlike traditional XPS spectra fitting procedures using purely synthetic spectral components, here we develop and present an XPS data processing method based on vector analysis that allows creating XPS spectral components by incorporating key information, obtained experimentally. XPS spectral data, obtained from series of molybdenum oxide samples with varying oxidation states and degree of crystallinity, were processed using this method and the corresponding oxidation states present, as well as their relative distribution was elucidated. It was shown that monitoring the evolution of the chemistry and crystal structure of a molybdenum oxide sample due to an invasive X-ray probe could be used to infer solutions to complex spectral envelopes.

Articular surface approximation in equivalent spatial parallel mechanism models of the human knee joint: an experiment-based assessment.

Science.gov (United States)

Ottoboni, A; Parenti-Castelli, V; Sancisi, N; Belvedere, C; Leardini, A

2010-01-01

In-depth comprehension of human joint function requires complex mathematical models, which are particularly necessary in applications of prosthesis design and surgical planning. Kinematic models of the knee joint, based on one-degree-of-freedom equivalent mechanisms, have been proposed to replicate the passive relative motion between the femur and tibia, i.e., the joint motion in virtually unloaded conditions. In the mechanisms analysed in the present work, some fibres within the anterior and posterior cruciate and medial collateral ligaments were taken as isometric during passive motion, and articulating surfaces as rigid. The shapes of these surfaces were described with increasing anatomical accuracy, i.e. from planar to spherical and general geometry, which consequently led to models with increasing complexity. Quantitative comparison of the results obtained from three models, featuring an increasingly accurate approximation of the articulating surfaces, was performed by using experimental measurements of joint motion and anatomical structure geometries of four lower-limb specimens. Corresponding computer simulations of joint motion were obtained from the different models. The results revealed a good replication of the original experimental motion by all models, although the simulations also showed that a limit exists beyond which description of the knee passive motion does not benefit considerably from further approximation of the articular surfaces.

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.

Integrated surface-subsurface water flow modelling of the Laxemar area. Application of the hydrological model ECOFLOW

International Nuclear Information System (INIS)

Sokrut, Nikolay; Werner, Kent; Holmen, Johan

2007-01-01

/year, respectively), as well as the independently estimated long-term average (150-180 mm/year). Moreover, ECOFLOW computes groundwater recharge-discharge patterns that generally match the patterns identified using MIKE SHE; groundwater recharge occurs at topographic highs, whereas groundwater discharge occurs at streams, lakes and wetlands. Compared to MIKE SHE-MIKE 11, major advantages of the ECOFLOW model are (much) shorter run-times and fewer model parameters. Main ECOFLOW drawbacks include limitations in the handling of surface water (channel) and overland flow. Moreover, ECOFLOW uses MODFLOW to simulate groundwater flow, which implies that the well known 'dry cells' problem in MODLOW is a problem also in ECOFLOW. The study demonstrates that ECOFLOW has capability to produce more or less similar results as MIKE SHE-MIKE 11, and that ECOFLOW is a reliable tool for simulation of complex hydrologic systems. In particular, the relatively simple ECOFLOW model structure means that relatively fast simulations are possible even for long-term hydrologic runoff predictions, which usually require long run-times when more complex models are used for simulation of large and mid-scale catchments

Integrated surface-subsurface water flow modelling of the Laxemar area. Application of the hydrological model ECOFLOW

Energy Technology Data Exchange (ETDEWEB)

Sokrut, Nikolay; Werner, Kent; Holmen, Johan [Golder Associates AB, Uppsala (Sweden)

2007-01-15

-186 mm/year, respectively), as well as the independently estimated long-term average (150-180 mm/year). Moreover, ECOFLOW computes groundwater recharge-discharge patterns that generally match the patterns identified using MIKE SHE; groundwater recharge occurs at topographic highs, whereas groundwater discharge occurs at streams, lakes and wetlands. Compared to MIKE SHE-MIKE 11, major advantages of the ECOFLOW model are (much) shorter run-times and fewer model parameters. Main ECOFLOW drawbacks include limitations in the handling of surface water (channel) and overland flow. Moreover, ECOFLOW uses MODFLOW to simulate groundwater flow, which implies that the well known 'dry cells' problem in MODLOW is a problem also in ECOFLOW. The study demonstrates that ECOFLOW has capability to produce more or less similar results as MIKE SHE-MIKE 11, and that ECOFLOW is a reliable tool for simulation of complex hydrologic systems. In particular, the relatively simple ECOFLOW model structure means that relatively fast simulations are possible even for long-term hydrologic runoff predictions, which usually require long run-times when more complex models are used for simulation of large and mid-scale catchments.

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

Science.gov (United States)

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

2017-08-01

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

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

Science.gov (United States)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2018-04-01

Spectroscopically accurate Potential Energy Surfaces (PESs) are fundamental for explaining and making predictions of the infrared and microwave spectra of van der Waals (vdW) complexes, and the model used for the potential energy function is critically important for providing accurate, robust and portable analytical PESs. The Morse/Long-Range (MLR) model has proved to be one of the most general, flexible and accurate one-dimensional (1D) model potentials, as it has physically meaningful parameters, is flexible, smooth and differentiable everywhere, to all orders and extrapolates sensibly at both long and short ranges. The Multi-Dimensional Morse/Long-Range (mdMLR) potential energy model described herein is based on that 1D MLR model, and has proved to be effective and accurate in the potentiology of various types of vdW complexes. In this paper, we review the current status of development of the mdMLR model and its application to vdW complexes. The future of the mdMLR model is also discussed. This review can serve as a tutorial for the construction of an mdMLR PES.

Sutherland models for complex reflection groups

International Nuclear Information System (INIS)

Crampe, N.; Young, C.A.S.

2008-01-01

There are known to be integrable Sutherland models associated to every real root system, or, which is almost equivalent, to every real reflection group. Real reflection groups are special cases of complex reflection groups. In this paper we associate certain integrable Sutherland models to the classical family of complex reflection groups. Internal degrees of freedom are introduced, defining dynamical spin chains, and the freezing limit taken to obtain static chains of Haldane-Shastry type. By considering the relation of these models to the usual BC N case, we are led to systems with both real and complex reflection groups as symmetries. We demonstrate their integrability by means of new Dunkl operators, associated to wreath products of dihedral groups

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

Science.gov (United States)

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

2003-01-01

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

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

Are Model Transferability And Complexity Antithetical? Insights From Validation of a Variable-Complexity Empirical Snow Model in Space and Time

Science.gov (United States)

Lute, A. C.; Luce, Charles H.

2017-11-01

The related challenges of predictions in ungauged basins and predictions in ungauged climates point to the need to develop environmental models that are transferable across both space and time. Hydrologic modeling has historically focused on modelling one or only a few basins using highly parameterized conceptual or physically based models. However, model parameters and structures have been shown to change significantly when calibrated to new basins or time periods, suggesting that model complexity and model transferability may be antithetical. Empirical space-for-time models provide a framework within which to assess model transferability and any tradeoff with model complexity. Using 497 SNOTEL sites in the western U.S., we develop space-for-time models of April 1 SWE and Snow Residence Time based on mean winter temperature and cumulative winter precipitation. The transferability of the models to new conditions (in both space and time) is assessed using non-random cross-validation tests with consideration of the influence of model complexity on transferability. As others have noted, the algorithmic empirical models transfer best when minimal extrapolation in input variables is required. Temporal split-sample validations use pseudoreplicated samples, resulting in the selection of overly complex models, which has implications for the design of hydrologic model validation tests. Finally, we show that low to moderate complexity models transfer most successfully to new conditions in space and time, providing empirical confirmation of the parsimony principal.

Surface and Flow Field Measurements on the FAITH Hill Model

Science.gov (United States)

Bell, James H.; Heineck, James T.; Zilliac, Gregory; Mehta, Rabindra D.; Long, Kurtis R.

2012-01-01

A series of experimental tests, using both qualitative and quantitative techniques, were conducted to characterize both surface and off-surface flow characteristics of an axisymmetric, modified-cosine-shaped, wall-mounted hill named "FAITH" (Fundamental Aero Investigates The Hill). Two separate models were employed: a 6" high, 18" base diameter machined aluminum model that was used for wind tunnel tests and a smaller scale (2" high, 6" base diameter) sintered nylon version that was used in the water channel facility. Wind tunnel and water channel tests were conducted at mean test section speeds of 165 fps (Reynolds Number based on height = 500,000) and 0.1 fps (Reynolds Number of 1000), respectively. The ratio of model height to boundary later height was approximately 3 for both tests. Qualitative techniques that were employed to characterize the complex flow included surface oil flow visualization for the wind tunnel tests, and dye injection for the water channel tests. Quantitative techniques that were employed to characterize the flow included Cobra Probe to determine point-wise steady and unsteady 3D velocities, Particle Image Velocimetry (PIV) to determine 3D velocities and turbulence statistics along specified planes, Pressure Sensitive Paint (PSP) to determine mean surface pressures, and Fringe Imaging Skin Friction (FISF) to determine surface skin friction (magnitude and direction). This initial report summarizes the experimental set-up, techniques used, data acquired and describes some details of the dataset that is being constructed for use by other researchers, especially the CFD community. Subsequent reports will discuss the data and their interpretation in more detail

Modelling for near-surface interaction of lithium ceramics and sweep-gas by use of cellular automation

International Nuclear Information System (INIS)

Shimura, K.; Terai, T.; Yamawaki, M.; Yamaguchi, K.

2003-01-01

Tritium release from the lithium ceramics as a fusion reactor breeder material is strongly affected by the composition of the sweep-gas as result of its influences with the material's surface. The typical surface processes which play important roles are adsorption, desorption and interaction between vacancy site and the constituents of the sweep-gas. Among a large number of studies and models, yet it seems to be difficult to model the overall behaviour of those processes due to its complex time-transient nature. In the present work the coarse grained atomic simulation based on the Cellular Automaton (CA) is used to model the dynamics of near-surface interaction between Li 2 O surface and sweep-gas that is consisting of a noble gas, hydrogen gas and water vapour. (author)

Effect of Cyclodextrin Complexation of Curcumin on its Solubility and Antiangiogenic and Anti-inflammatory Activity in Rat Colitis Model

OpenAIRE

Yadav, Vivek R.; Suresh, Sarasija; Devi, Kshama; Yadav, Seema

2009-01-01

The purpose of the study was to prepare and evaluate the anti-inflammatory activity of cyclodextrin (CD) complex of curcumin for the treatment of inflammatory bowel disease (IBD) in colitis-induced rat model. Inclusion complexes of curcumin were prepared by common solvent and kneading methods. These complexes were further evaluated for increase in solubility of poorly soluble curcumin. The inclusion complexes were characterized for enhancement in solubility, in vitro dissolution, surface morp...

Turbulent flux modelling with a simple 2-layer soil model and extrapolated surface temperature applied at Nam Co Lake basin on the Tibetan Plateau

Directory of Open Access Journals (Sweden)

T. Gerken

2012-04-01

Full Text Available This paper introduces a surface model with two soil-layers for use in a high-resolution circulation model that has been modified with an extrapolated surface temperature, to be used for the calculation of turbulent fluxes. A quadratic temperature profile based on the layer mean and base temperature is assumed in each layer and extended to the surface. The model is tested at two sites on the Tibetan Plateau near Nam Co Lake during four days during the 2009 Monsoon season. In comparison to a two-layer model without explicit surface temperature estimate, there is a greatly reduced delay in diurnal flux cycles and the modelled surface temperature is much closer to observations. Comparison with a SVAT model and eddy covariance measurements shows an overall reasonable model performance based on RMSD and cross correlation comparisons between the modified and original model. A potential limitation of the model is the need for careful initialisation of the initial soil temperature profile, that requires field measurements. We show that the modified model is capable of reproducing fluxes of similar magnitudes and dynamics when compared to more complex methods chosen as a reference.

Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

International Nuclear Information System (INIS)

Levesque, M.

2010-11-01

Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

Implementation and applications of a finite-element model for the contact between rough surfaces

DEFF Research Database (Denmark)

Poulios, Konstantinos; Klit, Peder

2013-01-01

Due to the rough nature of real mechanical surfaces, the contact between elastic bodies occurs at several size-scales. Statistical and fractal contact models can take a wide range of roughness wavelengths into account, without additional computational cost. However, deterministic models are more ...... in the examples. Among the presented results one can find the distribution of the contact pressure at the interface and diagrams of the real area of contact as a function of the nominal contact pressure. © 2013 Elsevier B.V.......Due to the rough nature of real mechanical surfaces, the contact between elastic bodies occurs at several size-scales. Statistical and fractal contact models can take a wide range of roughness wavelengths into account, without additional computational cost. However, deterministic models are more...... straightforward to understand and easier to extend to more complex cases like contacting bodies that demonstrate elasto-plastic behavior. This paper presents a finite-element model for studying the frictionless contact between nominally flat rough surfaces. Apart from a description of the model implementation...

SEMIC: an efficient surface energy and mass balance model applied to the Greenland ice sheet

Directory of Open Access Journals (Sweden)

M. Krapp

2017-07-01

Full Text Available We present SEMIC, a Surface Energy and Mass balance model of Intermediate Complexity for snow- and ice-covered surfaces such as the Greenland ice sheet. SEMIC is fast enough for glacial cycle applications, making it a suitable replacement for simpler methods such as the positive degree day (PDD method often used in ice sheet modelling. Our model explicitly calculates the main processes involved in the surface energy and mass balance, while maintaining a simple interface and requiring minimal data input to drive it. In this novel approach, we parameterise diurnal temperature variations in order to more realistically capture the daily thaw–freeze cycles that characterise the ice sheet mass balance. We show how to derive optimal model parameters for SEMIC specifically to reproduce surface characteristics and day-to-day variations similar to the regional climate model MAR (Modèle Atmosphérique Régional, version 2 and its incorporated multilayer snowpack model SISVAT (Soil Ice Snow Vegetation Atmosphere Transfer. A validation test shows that SEMIC simulates future changes in surface temperature and surface mass balance in good agreement with the more sophisticated multilayer snowpack model SISVAT included in MAR. With this paper, we present a physically based surface model to the ice sheet modelling community that is general enough to be used with in situ observations, climate model, or reanalysis data, and that is at the same time computationally fast enough for long-term integrations, such as glacial cycles or future climate change scenarios.

Effect on tracer concentrations of ABL depth models in complex terrain

Energy Technology Data Exchange (ETDEWEB)

Galmarini, S.; Salin, P. [Joint Research Center Ispra (Italy); Anfossi, D.; Trini-Castelli, S. [CNR-ICGF, Turin (Italy); Schayes, G. [Univ. Louvain-la-Neuve, Louvain (Belgium)

1997-10-01

In the present preliminary study we use different ABL (atmospheric boundary layer) depth formulations to study atmospheric dispersion in complex-terrain conditions. The flow in an Alpine valley during the tracer experiment TRANSALP is simulated by means of a mesoscale model and a tracer dispersion is reproduced using a Lagrangian particle model. The ABL dept enters as key parameter in particle model turbulent-dispersion formulation. The preliminary results reveal that the ABL depth parameter can influence the dispersion process but that in the case of a dispersion in a valley-daytime flow the results depend much more strongly on the model horizontal and vertical resolution. A relatively coarse horizontal resolution implies a considerable smoothing of the topography that largely affects the dispersion characteristics. The vertical resolution does not allow on to resolve with sufficient details the rapid and large variation of the flow characteristic as the terrain feature vary. Two of the methods used to determine the ABL depth depend strongly on the resolution. The method that instead depends only on surface parameters like heat flux and surface based stability allowed us to obtain results to be considered satisfactory for what concerns the dispersion process, quite consistent with the flow model results, less numeric dependent and more physically sound. (LN)

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

International Nuclear Information System (INIS)

Zohdy, M.H.

2005-01-01

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

Modeling Musical Complexity: Commentary on Eerola (2016

Directory of Open Access Journals (Sweden)

Joshua Albrecht

2016-07-01

Full Text Available In his paper, "Expectancy violation and information-theoretic models of melodic complexity," Eerola compares a number of models that correlate musical features of monophonic melodies with participant ratings of perceived melodic complexity. He finds that fairly strong results can be achieved using several different approaches to modeling perceived melodic complexity. The data used in this study are gathered from several previously published studies that use widely different types of melodies, including isochronous folk melodies, isochronous 12-tone rows, and rhythmically complex African folk melodies. This commentary first briefly reviews the article's method and main findings, then suggests a rethinking of the theoretical framework of the study. Finally, some of the methodological issues of the study are discussed.

Modelling land surface - atmosphere interactions

DEFF Research Database (Denmark)

Rasmussen, Søren Højmark

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......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...... by the hydrological model is found to be insensitive to model resolution. Furthermore, this study highlights the effect of bias precipitation by regional climate model and it implications for hydrological modelling....

The effects of model and data complexity on predictions from species distributions models

DEFF Research Database (Denmark)

García-Callejas, David; Bastos, Miguel

2016-01-01

How complex does a model need to be to provide useful predictions is a matter of continuous debate across environmental sciences. In the species distributions modelling literature, studies have demonstrated that more complex models tend to provide better fits. However, studies have also shown...... that predictive performance does not always increase with complexity. Testing of species distributions models is challenging because independent data for testing are often lacking, but a more general problem is that model complexity has never been formally described in such studies. Here, we systematically...

A Primer for Model Selection: The Decisive Role of Model Complexity

Science.gov (United States)

Höge, Marvin; Wöhling, Thomas; Nowak, Wolfgang

2018-03-01

Selecting a "best" model among several competing candidate models poses an often encountered problem in water resources modeling (and other disciplines which employ models). For a modeler, the best model fulfills a certain purpose best (e.g., flood prediction), which is typically assessed by comparing model simulations to data (e.g., stream flow). Model selection methods find the "best" trade-off between good fit with data and model complexity. In this context, the interpretations of model complexity implied by different model selection methods are crucial, because they represent different underlying goals of modeling. Over the last decades, numerous model selection criteria have been proposed, but modelers who primarily want to apply a model selection criterion often face a lack of guidance for choosing the right criterion that matches their goal. We propose a classification scheme for model selection criteria that helps to find the right criterion for a specific goal, i.e., which employs the correct complexity interpretation. We identify four model selection classes which seek to achieve high predictive density, low predictive error, high model probability, or shortest compression of data. These goals can be achieved by following either nonconsistent or consistent model selection and by either incorporating a Bayesian parameter prior or not. We allocate commonly used criteria to these four classes, analyze how they represent model complexity and what this means for the model selection task. Finally, we provide guidance on choosing the right type of criteria for specific model selection tasks. (A quick guide through all key points is given at the end of the introduction.)

Single-layer model for surface roughness.

Science.gov (United States)

Carniglia, C K; Jensen, D G

2002-06-01

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

Epidemic modeling in complex realities.

Science.gov (United States)

Colizza, Vittoria; Barthélemy, Marc; Barrat, Alain; Vespignani, Alessandro

2007-04-01

In our global world, the increasing complexity of social relations and transport infrastructures are key factors in the spread of epidemics. In recent years, the increasing availability of computer power has enabled both to obtain reliable data allowing one to quantify the complexity of the networks on which epidemics may propagate and to envision computational tools able to tackle the analysis of such propagation phenomena. These advances have put in evidence the limits of homogeneous assumptions and simple spatial diffusion approaches, and stimulated the inclusion of complex features and heterogeneities relevant in the description of epidemic diffusion. In this paper, we review recent progresses that integrate complex systems and networks analysis with epidemic modelling and focus on the impact of the various complex features of real systems on the dynamics of epidemic spreading.

The Kuramoto model in complex networks

Science.gov (United States)

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.

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

Science.gov (United States)

Chun, K.; Kemeny, J.

2017-12-01

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

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

International Nuclear Information System (INIS)

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. Lastly, 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.

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

Science.gov (United States)

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

2015-01-01

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

Multiscale multifractal DCCA and complexity behaviors of return intervals for Potts price model

Science.gov (United States)

Wang, Jie; Wang, Jun; Stanley, H. Eugene

2018-02-01

To investigate the characteristics of extreme events in financial markets and the corresponding return intervals among these events, we use a Potts dynamic system to construct a random financial time series model of the attitudes of market traders. We use multiscale multifractal detrended cross-correlation analysis (MM-DCCA) and Lempel-Ziv complexity (LZC) perform numerical research of the return intervals for two significant China's stock market indices and for the proposed model. The new MM-DCCA method is based on the Hurst surface and provides more interpretable cross-correlations of the dynamic mechanism between different return interval series. We scale the LZC method with different exponents to illustrate the complexity of return intervals in different scales. Empirical studies indicate that the proposed return intervals from the Potts system and the real stock market indices hold similar statistical properties.

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

Science.gov (United States)

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

2017-09-01

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

Sorption of phosphate onto calcite; results from batch experiments and surface complexation modeling

DEFF Research Database (Denmark)

Sø, Helle Ugilt; Postma, Dieke; Jakobsen, Rasmus

2011-01-01

The adsorption of phosphate onto calcite was studied in a series of batch experiments. To avoid the precipitation of phosphate-containing minerals the experiments were conducted using a short reaction time (3h) and low concentrations of phosphate (⩽50μM). Sorption of phosphate on calcite was stud......The adsorption of phosphate onto calcite was studied in a series of batch experiments. To avoid the precipitation of phosphate-containing minerals the experiments were conducted using a short reaction time (3h) and low concentrations of phosphate (⩽50μM). Sorption of phosphate on calcite...... of a high degree of super-saturation with respect to hydroxyapatite (SIHAP⩽7.83). The amount of phosphate adsorbed varied with the solution composition, in particular, adsorption increases as the CO32- activity decreases (at constant pH) and as pH increases (at constant CO32- activity). The primary effect...... of ionic strength on phosphate sorption onto calcite is its influence on the activity of the different aqueous phosphate species. The experimental results were modeled satisfactorily using the constant capacitance model with >CaPO4Ca0 and either >CaHPO4Ca+ or >CaHPO4- as the adsorbed surface species...

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

Science.gov (United States)

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

2013-12-17

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

Equivalent complex conductivities representing the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by external-electrode method

Science.gov (United States)

Sekine, Katsuhisa

2017-12-01

In order to represent the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by the external-electrode method, analytical relations for the equivalent complex conductivities of hypothetical smooth surface membranes were derived. In the relations, the effects of each tubule were represented by the admittance of a straight cable. The effects of the folding of a surface membrane were represented by the increased area of surface membranes. The equivalent complex conductivities were represented as summation of these effects, and the effects of the T-tubules were different between the transversal and longitudinal directions. The validity of the equivalent complex conductivities was supported by the results of finite-difference method (FDM) calculations made using three-dimensional models in which T-tubules and folded surface membranes were represented explicitly. FDM calculations using the equivalent complex conductivities suggested that the electrically inhomogeneous structure due to the existence of muscle cells with T-tubules was sufficient for explaining the experimental results previously obtained using the external-electrode method. Results of FDM calculations in which the structural changes caused by muscle contractions were taken into account were consistent with the reported experimental results.

Understanding Surface Adhesion in Nature: A Peeling Model.

Science.gov (United States)

Gu, Zhen; Li, Siheng; Zhang, Feilong; Wang, Shutao

2016-07-01

Nature often exhibits various interesting and unique adhesive surfaces. The attempt to understand the natural adhesion phenomena can continuously guide the design of artificial adhesive surfaces by proposing simplified models of surface adhesion. Among those models, a peeling model can often effectively reflect the adhesive property between two surfaces during their attachment and detachment processes. In the context, this review summarizes the recent advances about the peeling model in understanding unique adhesive properties on natural and artificial surfaces. It mainly includes four parts: a brief introduction to natural surface adhesion, the theoretical basis and progress of the peeling model, application of the peeling model, and finally, conclusions. It is believed that this review is helpful to various fields, such as surface engineering, biomedicine, microelectronics, and so on.

Application of surface complexation modelling: Nickel sorption on quartz, manganese oxide, kaolinite and goethite, and thorium on silica

International Nuclear Information System (INIS)

Olin, M.; Lehikoinen, J.

1997-12-01

The study is a follow-up to a previous modelling task on mechanistic sorption. The experimental work has been carried out at the Laboratory of Radiochemistry, University of Helsinki (HYRL), and the sorption modelling was performed using the HYDRAQL code. Parameters taken from the open literature were employed in the modelling phase. The thermodynamic data for aqueous solutions were extracted from the EQ3/6 database and subsequently modified for HYDRAQL where necessary. The experimental data were obtained from five different experiments, four of which concerned the adsorption of nickel. The first experimental system was a mixture of Nilsiae quartz and manganese dioxide. In the second experiment, quartz was equilibrated with a fresh and saline groundwater simulant instead of an electrolyte solution. The third and fourth experiments dealt with nickel adsorption from an electrolyte solution onto goethite and kaolinite surfaces respectively. In the fifth experiment, adsorption of thorium onto a quartz surface was investigated

Topological characterization of antireflective and hydrophobic rough surfaces: are random process theory and fractal modeling applicable?

Science.gov (United States)

Borri, Claudia; Paggi, Marco

2015-02-01

The random process theory (RPT) has been widely applied to predict the joint probability distribution functions (PDFs) of asperity heights and curvatures of rough surfaces. A check of the predictions of RPT against the actual statistics of numerically generated random fractal surfaces and of real rough surfaces has been only partially undertaken. The present experimental and numerical study provides a deep critical comparison on this matter, providing some insight into the capabilities and limitations in applying RPT and fractal modeling to antireflective and hydrophobic rough surfaces, two important types of textured surfaces. A multi-resolution experimental campaign using a confocal profilometer with different lenses is carried out and a comprehensive software for the statistical description of rough surfaces is developed. It is found that the topology of the analyzed textured surfaces cannot be fully described according to RPT and fractal modeling. The following complexities emerge: (i) the presence of cut-offs or bi-fractality in the power-law power-spectral density (PSD) functions; (ii) a more pronounced shift of the PSD by changing resolution as compared to what was expected from fractal modeling; (iii) inaccuracy of the RPT in describing the joint PDFs of asperity heights and curvatures of textured surfaces; (iv) lack of resolution-invariance of joint PDFs of textured surfaces in case of special surface treatments, not accounted for by fractal modeling.

Modeling and Simulated Annealing Optimization of Surface Roughness in CO2 Laser Nitrogen Cutting of Stainless Steel

Directory of Open Access Journals (Sweden)

M. Madić

2013-09-01

Full Text Available This paper presents a systematic methodology for empirical modeling and optimization of surface roughness in nitrogen, CO2 laser cutting of stainless steel . The surface roughness prediction model was developed in terms of laser power , cutting speed , assist gas pressure and focus position by using The artificial neural network ( ANN . To cover a wider range of laser cutting parameters and obtain an experimental database for the ANN model development, Taguchi 's L27 orthogonal array was implemented in the experimental plan. The developed ANN model was expressed as an explicit nonlinear function , while the influence of laser cutting parameters and their interactions on surface roughness were analyzed by generating 2D and 3D plots . The final goal of the experimental study Focuses on the determinationof the optimum laser cutting parameters for the minimization of surface roughness . Since the solution space of the developed ANN model is complex, and the possibility of many local solutions is great, simulated annealing (SA was selected as a method for the optimization of surface roughness.

Finsler Geometry Modeling of an Orientation-Asymmetric Surface Model for Membranes

Science.gov (United States)

Proutorov, Evgenii; Koibuchi, Hiroshi

2017-12-01

In this paper, a triangulated surface model is studied in the context of Finsler geometry (FG) modeling. This FG model is an extended version of a recently reported model for two-component membranes, and it is asymmetric under surface inversion. We show that the definition of the model is independent of how the Finsler length of a bond is defined. This leads us to understand that the canonical (or Euclidean) surface model is obtained from the FG model such that it is uniquely determined as a trivial model from the viewpoint of well definedness.

Surface Adsorption in Nonpolarizable Atomic Models.

Science.gov (United States)

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

2014-12-09

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

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.

Energetic Surface Smoothing of Complex Metal-Oxide Thin Films

International Nuclear Information System (INIS)

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

2006-01-01

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

Modeling and stress analyses of a normal foot-ankle and a prosthetic foot-ankle complex.

Science.gov (United States)

Ozen, Mustafa; Sayman, Onur; Havitcioglu, Hasan

2013-01-01

Total ankle replacement (TAR) is a relatively new concept and is becoming more popular for treatment of ankle arthritis and fractures. Because of the high costs and difficulties of experimental studies, the developments of TAR prostheses are progressing very slowly. For this reason, the medical imaging techniques such as CT, and MR have become more and more useful. The finite element method (FEM) is a widely used technique to estimate the mechanical behaviors of materials and structures in engineering applications. FEM has also been increasingly applied to biomechanical analyses of human bones, tissues and organs, thanks to the development of both the computing capabilities and the medical imaging techniques. 3-D finite element models of the human foot and ankle from reconstruction of MR and CT images have been investigated by some authors. In this study, data of geometries (used in modeling) of a normal and a prosthetic foot and ankle were obtained from a 3D reconstruction of CT images. The segmentation software, MIMICS was used to generate the 3D images of the bony structures, soft tissues and components of prosthesis of normal and prosthetic ankle-foot complex. Except the spaces between the adjacent surface of the phalanges fused, metatarsals, cuneiforms, cuboid, navicular, talus and calcaneus bones, soft tissues and components of prosthesis were independently developed to form foot and ankle complex. SOLIDWORKS program was used to form the boundary surfaces of all model components and then the solid models were obtained from these boundary surfaces. Finite element analyses software, ABAQUS was used to perform the numerical stress analyses of these models for balanced standing position. Plantar pressure and von Mises stress distributions of the normal and prosthetic ankles were compared with each other. There was a peak pressure increase at the 4th metatarsal, first metatarsal and talus bones and a decrease at the intermediate cuneiform and calcaneus bones, in

Uncertainty and validation. Effect of model complexity on uncertainty estimates

Energy Technology Data Exchange (ETDEWEB)

Elert, M. [Kemakta Konsult AB, Stockholm (Sweden)] [ed.

1996-09-01

In the Model Complexity subgroup of BIOMOVS II, models of varying complexity have been applied to the problem of downward transport of radionuclides in soils. A scenario describing a case of surface contamination of a pasture soil was defined. Three different radionuclides with different environmental behavior and radioactive half-lives were considered: Cs-137, Sr-90 and I-129. The intention was to give a detailed specification of the parameters required by different kinds of model, together with reasonable values for the parameter uncertainty. A total of seven modelling teams participated in the study using 13 different models. Four of the modelling groups performed uncertainty calculations using nine different modelling approaches. The models used range in complexity from analytical solutions of a 2-box model using annual average data to numerical models coupling hydrology and transport using data varying on a daily basis. The complex models needed to consider all aspects of radionuclide transport in a soil with a variable hydrology are often impractical to use in safety assessments. Instead simpler models, often box models, are preferred. The comparison of predictions made with the complex models and the simple models for this scenario show that the predictions in many cases are very similar, e g in the predictions of the evolution of the root zone concentration. However, in other cases differences of many orders of magnitude can appear. One example is the prediction of the flux to the groundwater of radionuclides being transported through the soil column. Some issues that have come to focus in this study: There are large differences in the predicted soil hydrology and as a consequence also in the radionuclide transport, which suggests that there are large uncertainties in the calculation of effective precipitation and evapotranspiration. The approach used for modelling the water transport in the root zone has an impact on the predictions of the decline in root

Surface phase transformations, surface complexation and solubilities of hydroxyapatite in the absence/presence of Cd(II) and EDTA

International Nuclear Information System (INIS)

Viipsi, Karin; Sjöberg, Staffan; Shchukarev, Andrey; Tõnsuaadu, Kaia

2012-01-01

The removal of Cd from aqueous solutions by hydroxyapatite (HAP) was investigated with and without EDTA being present. Batch experiments were carried out using synthetic hydroxyapatite with Ca/P 1.57 and a specific surface area of 37.5 m 2 /g in the pH range 4–9 (25 °C; 0.1 M KNO 3 ). The surface composition of the solid phases were analysed by X-ray Photoelectron Spectroscopy (XPS). The surface layer of HAP was found to undergo a phase transformation with a (Ca + Cd)/P atomic ratio of 1.4 and the involvement of an ion exchange process (Ca 2+ ↔ Cd 2+ ). The amount of Cd removed from the solution increased with increasing pH, reaching ≈100% at pH 9. In the presence of EDTA Cd removal was reduced due to the formation of [CdEDTA] 2− in solution. The solubility of HAP increases in the presence of EDTA at pH values above 5, mainly due to the formation of [CaEDTA] 2− . In contrast to this, the solubility was found to decrease in the presence of Cd 2+ and CdEDTA 2− . Using XPS the formation of a Cd-enriched HAP surface was found, which was interpreted as the formation of a solid solution of the general composition: Ca 8.4-x Cd x (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 . The information from the chemical analyses and XPS data was used to design an equilibrium model that takes into account dissolution, solution and surface complexation, as well as possible phase transformations. The total concentration of Ca, phosphate, EDTA, and Cd in solution were used in the equilibrium analysis. In the calculations the computer code WinSGW, which is based on the SOLGASWATER algorithm, was used. The following equilibria and compositions of the solid solutions were found to give the best fit to experimental data: logK s (Ca 7.6 Cd 0.8 (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 (s)+4.8H + ⇋7.6Ca 2+ +0.8Cd 2+ +6HPO 4 2- +0.4H 2 O)=-28.03±0.07. The corresponding value for the composition Ca 5.6 Cd 2.8 (HPO 4 ) 1.6 (PO 4 ) 4.4 (OH) 0.4 (s) is −27.39 ± 0.06. The proposed model can be used

Analytical fitting model for rough-surface BRDF.

Science.gov (United States)

Renhorn, Ingmar G E; Boreman, Glenn D

2008-08-18

A physics-based model is developed for rough surface BRDF, taking into account angles of incidence and scattering, effective index, surface autocovariance, and correlation length. Shadowing is introduced on surface correlation length and reflectance. Separate terms are included for surface scatter, bulk scatter and retroreflection. Using the FindFit function in Mathematica, the functional form is fitted to BRDF measurements over a wide range of incident angles. The model has fourteen fitting parameters; once these are fixed, the model accurately describes scattering data over two orders of magnitude in BRDF without further adjustment. The resulting analytical model is convenient for numerical computations.

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.

Updating representation of land surface-atmosphere feedbacks in airborne campaign modeling analysis

Science.gov (United States)

Huang, M.; Carmichael, G. R.; Crawford, J. H.; Chan, S.; Xu, X.; Fisher, J. A.

2017-12-01

An updated modeling system to support airborne field campaigns is being built at NASA Ames Pleiades, with focus on adjusting the representation of land surface-atmosphere feedbacks. The main updates, referring to previous experiences with ARCTAS-CARB and CalNex in the western US to study air pollution inflows, include: 1) migrating the WRF (Weather Research and Forecasting) coupled land surface model from Noah to improved/more complex models especially Noah-MP and Rapid Update Cycle; 2) enabling the WRF land initialization with suitably spun-up land model output; 3) incorporating satellite land cover, vegetation dynamics, and soil moisture data (i.e., assimilating Soil Moisture Active Passive data using the ensemble Kalman filter approach) into WRF. Examples are given of comparing the model fields with available aircraft observations during spring-summer 2016 field campaigns taken place at the eastern side of continents (KORUS-AQ in South Korea and ACT-America in the eastern US), the air pollution export regions. Under fair weather and stormy conditions, air pollution vertical distributions and column amounts, as well as the impact from land surface, are compared. These help identify challenges and opportunities for LEO/GEO satellite remote sensing and modeling of air quality in the northern hemisphere. Finally, we briefly show applications of this system on simulating Australian conditions, which would explore the needs for further development of the observing system in the southern hemisphere and inform the Clean Air and Urban Landscapes (https://www.nespurban.edu.au) modelers.

Modeling of ion beam surface treatment

Energy Technology Data Exchange (ETDEWEB)

Stinnett, R W [Quantum Manufacturing Technologies, Inc., Albuquerque, NM (United States); Maenchen, J E; Renk, T J [Sandia National Laboratories, Albuquerque, NM (United States); Struve, K W [Mission Research Corporation, Albuquerque, NM (United States); Campbell, M M [PASTDCO, Albuquerque, NM (United States)

1997-12-31

The use of intense pulsed ion beams is providing a new capability for surface engineering based on rapid thermal processing of the top few microns of metal, ceramic, and glass surfaces. The Ion Beam Surface Treatment (IBEST) process has been shown to produce enhancements in the hardness, corrosion, wear, and fatigue properties of surfaces by rapid melt and re-solidification. A new code called IBMOD was created, enabling the modeling of intense ion beam deposition and the resulting rapid thermal cycling of surfaces. This code was used to model the effect of treatment of aluminum, iron, and titanium using different ion species and pulse durations. (author). 3 figs., 4 refs.

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

Directory of Open Access Journals (Sweden)

Nicholas A. Famoso

2016-07-01

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

Complexity-aware simple modeling.

Science.gov (United States)

Gómez-Schiavon, Mariana; El-Samad, Hana

2018-02-26

Mathematical models continue to be essential for deepening our understanding of biology. On one extreme, simple or small-scale models help delineate general biological principles. However, the parsimony of detail in these models as well as their assumption of modularity and insulation make them inaccurate for describing quantitative features. On the other extreme, large-scale and detailed models can quantitatively recapitulate a phenotype of interest, but have to rely on many unknown parameters, making them often difficult to parse mechanistically and to use for extracting general principles. We discuss some examples of a new approach-complexity-aware simple modeling-that can bridge the gap between the small-scale and large-scale approaches. Copyright © 2018 Elsevier Ltd. All rights reserved.

Computational models of complex systems

CERN Document Server

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...

Investigations of surface-tension effects due to small-scale complex boundaries

Science.gov (United States)

Feng, Jiansheng

these two different types of surfaces differed by about 50° ˜ 60°, with the low-adhesion surfaces at about 120° ˜ 130° and the high-adhesion surfaces at about 70° ˜ 80°. Characterizations of both the microscopic structures and macroscopic wetting properties of these product surfaces allowed us to pinpoint the structural features responsible for specific wetting properties. It is found that the advancing contact angle was mainly determined by the primary structures while the receding contact angle is largely affected by the side-wall slope of the secondary features. This study established a platform for further exploration of the structure aspects of surface wettability. In the third and final project (Chapter 4), we demonstrated a new type of microfluidic channel that enable asymmetric wicking of wetting fluids based on structure-induced direction-dependent surface-tension effect. By decorating the side-walls of open microfluidic channels with tilted fins, we were able to experimentally demonstrate preferential wicking behaviors of various IPA-water mixtures with a range of contact angles in these channels. A simplified 2D model was established to explain the wicking asymmetry, and a complete 3D model was developed to provide more accurate quantitative predictions. The design principles developed in this study provide an additional scheme for controlling the spreading of fluids. The research presented in this dissertation spreads out across a wide range of physical phenomena (wicking, wetting, and capillarity), and involves a number of computational and experimental techniques, yet all of these projects are intrinsically united under a common theme: we want to better understand how simple fluids respond to small-scale complex surface structures as manifestations of surface-tension effects. We hope our findings can serve as building blocks for a larger scale endeavor of scientific research and engineering development. After all, the pursue of knowledge is most

The effect of ionic strength on the adsorption of H{sup +}, Cd{sup 2+}, Pb{sup 2+}, and Cu{sup 2+} by Bacillus subtilis and Bacillus licheniformis: A surface complexation model

Energy Technology Data Exchange (ETDEWEB)

Daughney, C.J. [McGill Univ., Montreal, Quebec (Canada). Earth and Planetary Sciences; Fein, J.B. [Univ. of Notre Dame, IN (United States)

1998-02-01

To quantify metal adsorption onto bacterial surfaces, recent studies have applied surface complexation theory to model the specific chemical and electrostatic interactions occurring at the solution-cell wall interface. However, to date, the effect of ionic strength on these interactions has not been investigated. In this study, the authors perform acid-base titrations of suspensions containing Bacillus subtilis or Bacillus licheniformis in 0.01 or 0.1 M NaNO{sub 3}, and they evaluate the constant capacitance and basic Stern double-layer models for their ability to describe ionic-strength-dependent behavior. The constant capacitance model provides the best description of the experimental data. The constant capacitance model parameters vary between independently grown bacterial cultures, possibly due to cell wall variation arising from genetic exchange during reproduction. The authors perform metal-B. subtilis and metal-B. licheniformis adsorption experiments using Cd, Pb, and Cu, and they solve for stability constants describing metal adsorption onto distinct functional groups on the bacterial cell walls. They find that these stability constants vary substantially but systematically between the two bacterial species at the two different ionic strengths.

Elements of complexity in subsurface modeling, exemplified with three case studies

Energy Technology Data Exchange (ETDEWEB)

Freedman, Vicky L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Truex, Michael J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rockhold, Mark [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bacon, Diana H. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Freshley, Mark D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wellman, Dawn M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2017-04-03

There are complexity elements to consider when applying subsurface flow and transport models to support environmental analyses. Modelers balance the benefits and costs of modeling along the spectrum of complexity, taking into account the attributes of more simple models (e.g., lower cost, faster execution, easier to explain, less mechanistic) and the attributes of more complex models (higher cost, slower execution, harder to explain, more mechanistic and technically defensible). In this paper, modeling complexity is examined with respect to considering this balance. The discussion of modeling complexity is organized into three primary elements: 1) modeling approach, 2) description of process, and 3) description of heterogeneity. Three examples are used to examine these complexity elements. Two of the examples use simulations generated from a complex model to develop simpler models for efficient use in model applications. The first example is designed to support performance evaluation of soil vapor extraction remediation in terms of groundwater protection. The second example investigates the importance of simulating different categories of geochemical reactions for carbon sequestration and selecting appropriate simplifications for use in evaluating sequestration scenarios. In the third example, the modeling history for a uranium-contaminated site demonstrates that conservative parameter estimates were inadequate surrogates for complex, critical processes and there is discussion on the selection of more appropriate model complexity for this application. All three examples highlight how complexity considerations are essential to create scientifically defensible models that achieve a balance between model simplification and complexity.

Architectures and Mechanical Properties of Drugs and Complexes of Surface-active Compounds at Air-water and Oil-water Interfaces.

Science.gov (United States)

Sarker, Dipak K

2017-11-17

Drugs can represents a multitude of compounds from proteins and peptides, such as growth hormones and insulin and on to simple organic molecules such as flurbiprofen, ibuprofen and lidocaine. Given the chemical nature of these compounds two features are always present. A portion or portions of the molecule that has little affinity for apolar surfaces and media and the opposite a series of part or one large part that has considerable affinity for hydrophilic, polar or charged media and surfaces. A series of techniques are routinely used to probe the molecular interactions that can arise between components, such as the drug, a range of surface-active excipients and flavor compounds, for example terpenoids and the solvent or dispersion medium. Fifty-eight papers were included in the review, a large number (16) being of a theoretical nature and an equally large number (14) directly pertaining to medicine and pharmacy; alongside experimental data and phenomenological modelling. The review therefore simultaneously represents an amalgam of review article and research paper, with routinely used or established (10) and well-reported methodologies (also included in the citations within the review). Experimental data included from various sources as diverse as foam micro-conductivity, interferometric measurements of surface adsorbates and laser fluorescence spectroscopy (FRAP) are used to indicate the complexity and utility of foams and surface soft matter structures for a range of purposes but specifically, here for encapsulation and incorporation of therapeutics actives (pharmaceutical molecules, vaccines and excipients used in medicaments). Techniques such as interfacial tensiometry, interfacial rheology (viscosity, elasticity and visco-elasticity) and nanoparticle particle size (hydrodynamic diameter) and charge measurements (zeta potential), in addition to atomic force and scanning electron microscopy have proven to be very useful in understanding how such elemental

Inner- and outer-sphere complexation of ions at the goethite-solution interface

NARCIS (Netherlands)

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

2006-01-01

Formation of inner- and outer-sphere complexes of environmentally important divalent ions on the goethite surface was examined by applying the charge distribution CD model for inner- and outer-sphere complexation. The model assumes spatial charge distribution between the surface (0-plane) and the

Alternative model of random surfaces

International Nuclear Information System (INIS)

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

1992-01-01

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

Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

Science.gov (United States)

Salazar-Camacho, Carlos; Villalobos, Mario

2010-04-01

We developed a model that describes quantitatively the arsenate adsorption behavior for any goethite preparation as a function of pH and ionic strength, by using one basic surface arsenate stoichiometry, with two affinity constants. The model combines a face distribution-crystallographic site density model for goethite with tenets of the Triple Layer and CD-MUSIC surface complexation models, and is self-consistent with its adsorption behavior towards protons, electrolytes, and other ions investigated previously. Five different systems of published arsenate adsorption data were used to calibrate the model spanning a wide range of chemical conditions, which included adsorption isotherms at different pH values, and adsorption pH-edges at different As(V) loadings, both at different ionic strengths and background electrolytes. Four additional goethite-arsenate systems reported with limited characterization and adsorption data were accurately described by the model developed. The adsorption reaction proposed is: lbond2 FeOH +lbond2 SOH +AsO43-+H→lbond2 FeOAsO3[2-]…SOH+HO where lbond2 SOH is an adjacent surface site to lbond2 FeOH; with log K = 21.6 ± 0.7 when lbond2 SOH is another lbond2 FeOH, and log K = 18.75 ± 0.9, when lbond2 SOH is lbond2 Fe 2OH. An additional small contribution of a protonated complex was required to describe data at low pH and very high arsenate loadings. The model considered goethites above 80 m 2/g as ideally composed of 70% face (1 0 1) and 30% face (0 0 1), resulting in a site density for lbond2 FeOH and for lbond2 Fe 3OH of 3.125/nm 2 each. Below 80 m 2/g surface capacity increases progressively with decreasing area, which was modeled by considering a progressively increasing proportion of faces (0 1 0)/(1 0 1), because face (0 1 0) shows a much higher site density of lbond2 FeOH groups. Computation of the specific proportion of faces, and thus of the site densities for the three types of crystallographic surface groups present in

Cumulative complexity: a functional, patient-centered model of patient complexity can improve research and practice.

Science.gov (United States)

Shippee, Nathan D; Shah, Nilay D; May, Carl R; Mair, Frances S; Montori, Victor M

2012-10-01

To design a functional, patient-centered model of patient complexity with practical applicability to analytic design and clinical practice. Existing literature on patient complexity has mainly identified its components descriptively and in isolation, lacking clarity as to their combined functions in disrupting care or to how complexity changes over time. The authors developed a cumulative complexity model, which integrates existing literature and emphasizes how clinical and social factors accumulate and interact to complicate patient care. A narrative literature review is used to explicate the model. The model emphasizes a core, patient-level mechanism whereby complicating factors impact care and outcomes: the balance between patient workload of demands and patient capacity to address demands. Workload encompasses the demands on the patient's time and energy, including demands of treatment, self-care, and life in general. Capacity concerns ability to handle work (e.g., functional morbidity, financial/social resources, literacy). Workload-capacity imbalances comprise the mechanism driving patient complexity. Treatment and illness burdens serve as feedback loops, linking negative outcomes to further imbalances, such that complexity may accumulate over time. With its components largely supported by existing literature, the model has implications for analytic design, clinical epidemiology, and clinical practice. Copyright © 2012 Elsevier Inc. All rights reserved.

Assessing the impact of model spin-up on surface water-groundwater interactions using an integrated hydrologic model

KAUST Repository

Ajami, Hoori

2014-03-01

Integrated land surface-groundwater models are valuable tools in simulating the terrestrial hydrologic cycle as a continuous system and exploring the extent of land surface-subsurface interactions from catchment to regional scales. However, the fidelity of model simulations is impacted not only by the vegetation and subsurface parameterizations, but also by the antecedent condition of model state variables, such as the initial soil moisture, depth to groundwater, and ground temperature. In land surface modeling, a given model is often run repeatedly over a single year of forcing data until it reaches an equilibrium state: the point at which there is minimal artificial drift in the model state or prognostic variables (most often the soil moisture). For more complex coupled and integrated systems, where there is an increased computational cost of simulation and the number of variables sensitive to initialization is greater than in traditional uncoupled land surface modeling schemes, the challenge is to minimize the impact of initialization while using the smallest spin-up time possible. In this study, multicriteria analysis was performed to assess the spin-up behavior of the ParFlow.CLM integrated groundwater-surface water-land surface model over a 208 km2 subcatchment of the Ringkobing Fjord catchment in Denmark. Various measures of spin-up performance were computed for model state variables such as the soil moisture and groundwater storage, as well as for diagnostic variables such as the latent and sensible heat fluxes. The impacts of initial conditions on surface water-groundwater interactions were then explored. Our analysis illustrates that the determination of an equilibrium state depends strongly on the variable and performance measure used. Choosing an improper initialization of the model can generate simulations that lead to a misinterpretation of land surface-subsurface feedback processes and result in large biases in simulated discharge. Estimated spin

A mathematical model for surface roughness of fluidic channels produced by grinding aided electrochemical discharge machining (G-ECDM

Directory of Open Access Journals (Sweden)

Ladeesh V. G.

2017-01-01

Full Text Available Grinding aided electrochemical discharge machining is a hybrid technique, which combines the grinding action of an abrasive tool and thermal effects of electrochemical discharges to remove material from the workpiece for producing complex contours. The present study focuses on developing fluidic channels on borosilicate glass using G-ECDM and attempts to develop a mathematical model for surface roughness of the machined channel. Preliminary experiments are conducted to study the effect of machining parameters on surface roughness. Voltage, duty factor, frequency and tool feed rate are identified as the significant factors for controlling surface roughness of the channels produced by G-ECDM. A mathematical model was developed for surface roughness by considering the grinding action and thermal effects of electrochemical discharges in material removal. Experiments are conducted to validate the model and the results obtained are in good agreement with that predicted by the model.

Quantifying Multiscale Habitat Structural Complexity: A Cost-Effective Framework for Underwater 3D Modelling

Directory of Open Access Journals (Sweden)

Renata Ferrari

2016-02-01

Full Text Available Coral reef habitat structural complexity influences key ecological processes, ecosystem biodiversity, and resilience. Measuring structural complexity underwater is not trivial and researchers have been searching for accurate and cost-effective methods that can be applied across spatial extents for over 50 years. This study integrated a set of existing multi-view, image-processing algorithms, to accurately compute metrics of structural complexity (e.g., ratio of surface to planar area underwater solely from images. This framework resulted in accurate, high-speed 3D habitat reconstructions at scales ranging from small corals to reef-scapes (10s km2. Structural complexity was accurately quantified from both contemporary and historical image datasets across three spatial scales: (i branching coral colony (Acropora spp.; (ii reef area (400 m2; and (iii reef transect (2 km. At small scales, our method delivered models with <1 mm error over 90% of the surface area, while the accuracy at transect scale was 85.3% ± 6% (CI. Advantages are: no need for an a priori requirement for image size or resolution, no invasive techniques, cost-effectiveness, and utilization of existing imagery taken from off-the-shelf cameras (both monocular or stereo. This remote sensing method can be integrated to reef monitoring and improve our knowledge of key aspects of coral reef dynamics, from reef accretion to habitat provisioning and productivity, by measuring and up-scaling estimates of structural complexity.

Modelling nanostructures with vicinal surfaces

International Nuclear Information System (INIS)

Mugarza, A; Schiller, F; Kuntze, J; Cordon, J; Ruiz-Oses, M; Ortega, J E

2006-01-01

Vicinal surfaces of the (111) plane of noble metals are characterized by free-electron-like surface states that scatter at one-dimensional step edges, making them ideal model systems to test the electronic properties of periodic lateral nanostructures. Here we use high-resolution, angle-resolved photoemission to analyse the evolution of the surface state on a variety of vicinal surface structures where both the step potential barrier and the superlattice periodicity can vary. A transition in the electron dimensionality is found as we vary the terrace size in single-phase step arrays. In double-phase, periodic faceted surfaces, we observe surface states that characterize each of the phases

On spin and matrix models in the complex plane

International Nuclear Information System (INIS)

Damgaard, P.H.; Heller, U.M.

1993-01-01

We describe various aspects of statistical mechanics defined in the complex temperature or coupling-constant plane. Using exactly solvable models, we analyse such aspects as renormalization group flows in the complex plane, the distribution of partition function zeros, and the question of new coupling-constant symmetries of complex-plane spin models. The double-scaling form of matrix models is shown to be exactly equivalent to finite-size scaling of two-dimensional spin systems. This is used to show that the string susceptibility exponents derived from matrix models can be obtained numerically with very high accuracy from the scaling of finite-N partition function zeros in the complex plane. (orig.)

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

Science.gov (United States)

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

2017-04-01

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

Student Learning of Complex Earth Systems: A Model to Guide Development of Student Expertise in Problem-Solving

Science.gov (United States)

Holder, Lauren N.; Scherer, Hannah H.; Herbert, Bruce E.

2017-01-01

Engaging students in problem-solving concerning environmental issues in near-surface complex Earth systems involves developing student conceptualization of the Earth as a system and applying that scientific knowledge to the problems using practices that model those used by professionals. In this article, we review geoscience education research…

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

Directory of Open Access Journals (Sweden)

Elena Kuznetsova

2016-01-01

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

Enhancing the representation of subgrid land surface characteristics in land surface models

Directory of Open Access Journals (Sweden)

Y. Ke

2013-09-01

Full Text Available Land surface heterogeneity has long been recognized as important to represent in the land surface models. In most existing land surface models, the spatial variability of surface cover is represented as subgrid composition of multiple surface cover types, although subgrid topography also has major controls on surface processes. In this study, we developed a new subgrid classification method (SGC that accounts for variability of both topography and vegetation cover. Each model grid cell was represented with a variable number of elevation classes and each elevation class was further described by a variable number of vegetation types optimized for each model grid given a predetermined total number of land response units (LRUs. The subgrid structure of the Community Land Model (CLM was used to illustrate the newly developed method in this study. Although the new method increases the computational burden in the model simulation compared to the CLM subgrid vegetation representation, it greatly reduced the variations of elevation within each subgrid class and is able to explain at least 80% of the total subgrid plant functional types (PFTs. The new method was also evaluated against two other subgrid methods (SGC1 and SGC2 that assigned fixed numbers of elevation and vegetation classes for each model grid (SGC1: M elevation bands–N PFTs method; SGC2: N PFTs–M elevation bands method. Implemented at five model resolutions (0.1°, 0.25°, 0.5°, 1.0°and 2.0° with three maximum-allowed total number of LRUs (i.e., NLRU of 24, 18 and 12 over North America (NA, the new method yielded more computationally efficient subgrid representation compared to SGC1 and SGC2, particularly at coarser model resolutions and moderate computational intensity (NLRU = 18. It also explained the most PFTs and elevation variability that is more homogeneously distributed spatially. The SGC method will be implemented in CLM over the NA continent to assess its impacts on

Deterministic ripple-spreading model for complex networks.

Science.gov (United States)

Hu, Xiao-Bing; Wang, Ming; Leeson, Mark S; Hines, Evor L; Di Paolo, Ezequiel

2011-04-01

This paper proposes a deterministic complex network model, which is inspired by the natural ripple-spreading phenomenon. The motivations and main advantages of the model are the following: (i) The establishment of many real-world networks is a dynamic process, where it is often observed that the influence of a few local events spreads out through nodes, and then largely determines the final network topology. Obviously, this dynamic process involves many spatial and temporal factors. By simulating the natural ripple-spreading process, this paper reports a very natural way to set up a spatial and temporal model for such complex networks. (ii) Existing relevant network models are all stochastic models, i.e., with a given input, they cannot output a unique topology. Differently, the proposed ripple-spreading model can uniquely determine the final network topology, and at the same time, the stochastic feature of complex networks is captured by randomly initializing ripple-spreading related parameters. (iii) The proposed model can use an easily manageable number of ripple-spreading related parameters to precisely describe a network topology, which is more memory efficient when compared with traditional adjacency matrix or similar memory-expensive data structures. (iv) The ripple-spreading model has a very good potential for both extensions and applications.

Modeling OPC complexity for design for manufacturability

Science.gov (United States)

Gupta, Puneet; Kahng, Andrew B.; Muddu, Swamy; Nakagawa, Sam; Park, Chul-Hong

2005-11-01

Increasing design complexity in sub-90nm designs results in increased mask complexity and cost. Resolution enhancement techniques (RET) such as assist feature addition, phase shifting (attenuated PSM) and aggressive optical proximity correction (OPC) help in preserving feature fidelity in silicon but increase mask complexity and cost. Data volume increase with rise in mask complexity is becoming prohibitive for manufacturing. Mask cost is determined by mask write time and mask inspection time, which are directly related to the complexity of features printed on the mask. Aggressive RET increase complexity by adding assist features and by modifying existing features. Passing design intent to OPC has been identified as a solution for reducing mask complexity and cost in several recent works. The goal of design-aware OPC is to relax OPC tolerances of layout features to minimize mask cost, without sacrificing parametric yield. To convey optimal OPC tolerances for manufacturing, design optimization should drive OPC tolerance optimization using models of mask cost for devices and wires. Design optimization should be aware of impact of OPC correction levels on mask cost and performance of the design. This work introduces mask cost characterization (MCC) that quantifies OPC complexity, measured in terms of fracture count of the mask, for different OPC tolerances. MCC with different OPC tolerances is a critical step in linking design and manufacturing. In this paper, we present a MCC methodology that provides models of fracture count of standard cells and wire patterns for use in design optimization. MCC cannot be performed by designers as they do not have access to foundry OPC recipes and RET tools. To build a fracture count model, we perform OPC and fracturing on a limited set of standard cells and wire configurations with all tolerance combinations. Separately, we identify the characteristics of the layout that impact fracture count. Based on the fracture count (FC) data

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

Science.gov (United States)

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

2014-05-20

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

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

DEFF Research Database (Denmark)

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

2005-01-01

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

Simulation of infiltration and redistribution of intense rainfall using Land Surface Models

Science.gov (United States)

Mueller, Anna; Verhoef, Anne; Cloke, Hannah

2016-04-01

Flooding from intense rainfall (FFIR) can cause widespread damage and disruption. Numerical Weather Prediction (NWP) models provide distributed information about atmospheric conditions, such as precipitation, that can lead to a flooding event. Short duration, high intensity rainfall events are generally poorly predicted by NWP models, because of the high spatiotemporal resolution required and because of the way the convective rainfall is described in the model. The resolution of NWP models is ever increasing. Better understanding of complex hydrological processes and the effect of scale is important in order to improve the prediction of magnitude and duration of such events, in the context of disaster management. Working as part of the NERC SINATRA project, we evaluated how the Land Surface Model (LSM) components of NWP models cope with high intensity rainfall input and subsequent infiltration problems. Both in terms of the amount of water infiltrated in the soil store, as well as the timing and the amount of surface and subsurface runoff generated. The models investigated are SWAP (Soil Water Air Plant, Alterra, the Netherlands, van Dam 1997), JULES (Joint UK Land Environment Simulator a component of Unified Model in UK Met Office, Best et al. 2011) and CHTESSEL (Carbon and Hydrology- Tiled ECMWF Scheme for Surface Exchanges over Land, Balsamo et al. 2009) We analysed the numerical aspects arising from discontinuities (or sharp gradients) in forcing and/or the model solution. These types of infiltration configurations were tested in the laboratory (Vachaud 1971), for some there are semi-analytical solutions (Philip 1957, Parlange 1972, Vanderborght 2005) or reference numerical solutions (Haverkamp 1977, van Dam 2000, Vanderborght 2005). The maximum infiltration by the surface, Imax, is in general dependent on atmospheric conditions, surface type, soil type, soil moisture content θ, and surface orographic factor σ. The models used differ in their approach to

Molecular Modeling and Physicochemical Properties of Supramolecular Complexes of Limonene with α- and β-Cyclodextrins.

Science.gov (United States)

Dos Passos Menezes, Paula; Dos Santos, Polliana Barbosa Pereira; Dória, Grace Anne Azevedo; de Sousa, Bruna Maria Hipólito; Serafini, Mairim Russo; Nunes, Paula Santos; Quintans-Júnior, Lucindo José; de Matos, Iara Lisboa; Alves, Péricles Barreto; Bezerra, Daniel Pereira; Mendonça Júnior, Francisco Jaime Bezerra; da Silva, Gabriel Francisco; de Aquino, Thiago Mendonça; de Souza Bento, Edson; Scotti, Marcus Tullius; Scotti, Luciana; de Souza Araujo, Adriano Antunes

2017-02-01

This study evaluated three different methods for the formation of an inclusion complex between alpha- and beta-cyclodextrin (α- and β-CD) and limonene (LIM) with the goal of improving the physicochemical properties of limonene. The study samples were prepared through physical mixing (PM), paste complexation (PC), and slurry complexation (SC) methods in the molar ratio of 1:1 (cyclodextrin:limonene). The complexes prepared were evaluated with thermogravimetry/derivate thermogravimetry, infrared spectroscopy, X-ray diffraction, complexation efficiency through gas chromatography/mass spectrometry analyses, molecular modeling, and nuclear magnetic resonance. The results showed that the physical mixing procedure did not produce complexation, but the paste and slurry methods produced inclusion complexes, which demonstrated interactions outside of the cavity of the CDs. However, the paste obtained with β-cyclodextrin did not demonstrate complexation in the gas chromatographic technique because, after extraction, most of the limonene was either surface-adsorbed by β-cyclodextrin or volatilized during the procedure. We conclude that paste complexation and slurry complexation are effective and economic methods to improve the physicochemical character of limonene and could have important applications in pharmacological activities in terms of an increase in solubility.

Reaction kinetic model of the surface-mediated formation of PCDD/F from pyrolysis of 2-chlorophenol on a CuP/Silica suface

Energy Technology Data Exchange (ETDEWEB)

Lomnicki, S.; Khachatryan, L.; Dellinger, B. [Louisiana State Univ., Baton Rouge (United States). Dept. of Chemistry

2004-09-15

One of the major challenges in developing predictive models of the surface mediated pollutant formation and fuel combustion is the construction of reliable reaction kinetic mechanisms and models. While the homogeneous, gas-phase chemistry of various light fuels such as hydrogen and methane is relatively well-known large uncertainties exist in the reaction paths of surface mediated reaction mechanisms for even these very simple species. To date, no detailed kinetic consideration of the surface mechanisms of formation of complex organics such as PCDD/F have been developed. In addition to the complexity of the mechanism, a major difficulty is the lack of reaction kinetic parameters (pre-exponential factor and activation energy) of surface reactions, Consequently, numerical studies of the surface-mediated formation of PCDD/F have often been incorporated only a few reactions. We report the development of a numerical multiple-step surface model based on experimental data of surface mediated (5% CuO/SiO2) conversion of 2-monochlorphenol (2-MCP) to PCDD/F under pyrolytic or oxidative conditions. A reaction kinetic model of the catalytic conversion of 2-MCP on the copper oxide catalyst under pyrolytic conditions was developed based on a detailed multistep surface reaction mechanism developed in our laboratory. The performance of the chemical model is assessed by comparing the numerical predictions with experimental measurements. SURFACE CHEMKIN (version 3.7.1) software was used for modeling. Our results confirm the validity of previously published mechanism of the reaction and provides new insight concerning the formation of PCDD/F formation in combustion processes. This model successfully explains the high yields of PCDD/F at low temperatures that cannot be explained using a purely gas-phase mode.

Thinking Forbidden Thoughts: The Oedipus Complex as a Complex of Knowing.

Science.gov (United States)

Schein, Michael

2016-04-01

The Oedipus complex, considered by Freud the "nuclear complex of development," played a central role in the evolution of psychoanalytic thought. This paper returns to the point of transition from the seduction theory, Freud's initial theorem, to the oedipal model, and suggests that the Oedipus complex is first and foremost a text and as such contains a multiplicity of narratives. In particular, the author articulates the close relation between the Oedipus complex and the subject of knowing, postulating that underlying its surface level, the deep-level structure of this complex is one of knowing. As a complex of knowing it is of dual quality, both promoting and impeding the ability to know.

Fusion of intraoperative force sensoring, surface reconstruction and biomechanical modeling

Science.gov (United States)

Röhl, S.; Bodenstedt, S.; Küderle, C.; Suwelack, S.; Kenngott, H.; Müller-Stich, B. P.; Dillmann, R.; Speidel, S.

2012-02-01

Minimally invasive surgery is medically complex and can heavily benefit from computer assistance. One way to help the surgeon is to integrate preoperative planning data into the surgical workflow. This information can be represented as a customized preoperative model of the surgical site. To use it intraoperatively, it has to be updated during the intervention due to the constantly changing environment. Hence, intraoperative sensor data has to be acquired and registered with the preoperative model. Haptic information which could complement the visual sensor data is still not established. In addition, biomechanical modeling of the surgical site can help in reflecting the changes which cannot be captured by intraoperative sensors. We present a setting where a force sensor is integrated into a laparoscopic instrument. In a test scenario using a silicone liver phantom, we register the measured forces with a reconstructed surface model from stereo endoscopic images and a finite element model. The endoscope, the instrument and the liver phantom are tracked with a Polaris optical tracking system. By fusing this information, we can transfer the deformation onto the finite element model. The purpose of this setting is to demonstrate the principles needed and the methods developed for intraoperative sensor data fusion. One emphasis lies on the calibration of the force sensor with the instrument and first experiments with soft tissue. We also present our solution and first results concerning the integration of the force sensor as well as accuracy to the fusion of force measurements, surface reconstruction and biomechanical modeling.

An Eulerian two-phase flow model for sediment transport under realistic surface waves

Science.gov (United States)

Hsu, T. J.; Kim, Y.; Cheng, Z.; Chauchat, J.

2017-12-01

Wave-driven sediment transport is of major importance in driving beach morphology. However, the complex mechanisms associated with unsteadiness, free-surface effects, and wave-breaking turbulence have not been fully understood. Particularly, most existing models for sediment transport adopt bottom boundary layer approximation that mimics the flow condition in oscillating water tunnel (U-tube). However, it is well-known that there are key differences in sediment transport when comparing to large wave flume datasets, although the number of wave flume experiments are relatively limited regardless of its importance. Thus, a numerical model which can resolve the entire water column from the bottom boundary layer to the free surface can be a powerful tool. This study reports an on-going effort to better understand and quantify sediment transport under shoaling and breaking surface waves through the creation of open-source numerical models in the OpenFOAM framework. An Eulerian two-phase flow model, SedFoam (Cheng et al., 2017, Coastal Eng.) is fully coupled with a volume-of-fluid solver, interFoam/waves2Foam (Jacobsen et al., 2011, Int. J. Num. Fluid). The fully coupled model, named SedWaveFoam, regards the air and water phases as two immiscible fluids with the interfaces evolution resolved, and the sediment particles as dispersed phase. We carried out model-data comparisons with the large wave flume sheet flow data for nonbreaking waves reported by Dohmen-Janssen and Hanes (2002, J. Geophysical Res.) and good agreements were obtained for sediment concentration and net transport rate. By further simulating a case without free-surface (mimic U-tube condition), the effects of free-surface, most notably the boundary layer streaming effect on total transport, can be quantified.

Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

Science.gov (United States)

Andersen, A.; Govind, N.; Laskin, A.

2017-12-01

Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

What model resolution is required in climatological downscaling over complex terrain?

Science.gov (United States)

El-Samra, Renalda; Bou-Zeid, Elie; El-Fadel, Mutasem

2018-05-01

This study presents results from the Weather Research and Forecasting (WRF) model applied for climatological downscaling simulations over highly complex terrain along the Eastern Mediterranean. We sequentially downscale general circulation model results, for a mild and wet year (2003) and a hot and dry year (2010), to three local horizontal resolutions of 9, 3 and 1 km. Simulated near-surface hydrometeorological variables are compared at different time scales against data from an observational network over the study area comprising rain gauges, anemometers, and thermometers. The overall performance of WRF at 1 and 3 km horizontal resolution was satisfactory, with significant improvement over the 9 km downscaling simulation. The total yearly precipitation from WRF's 1 km and 3 km domains exhibited quantitative measure of the potential errors for various hydrometeorological variables.

Assessment of Land Surface Models in a High-Resolution Atmospheric Model during Indian Summer Monsoon

Science.gov (United States)

Attada, Raju; Kumar, Prashant; Dasari, Hari Prasad

2018-04-01

Assessment of the land surface models (LSMs) on monsoon studies over the Indian summer monsoon (ISM) region is essential. In this study, we evaluate the skill of LSMs at 10 km spatial resolution in simulating the 2010 monsoon season. The thermal diffusion scheme (TDS), rapid update cycle (RUC), and Noah and Noah with multi-parameterization (Noah-MP) LSMs are chosen based on nature of complexity, that is, from simple slab model to multi-parameterization options coupled with the Weather Research and Forecasting (WRF) model. Model results are compared with the available in situ observations and reanalysis fields. The sensitivity of monsoon elements, surface characteristics, and vertical structures to different LSMs is discussed. Our results reveal that the monsoon features are reproduced by WRF model with all LSMs, but with some regional discrepancies. The model simulations with selected LSMs are able to reproduce the broad rainfall patterns, orography-induced rainfall over the Himalayan region, and dry zone over the southern tip of India. The unrealistic precipitation pattern over the equatorial western Indian Ocean is simulated by WRF-LSM-based experiments. The spatial and temporal distributions of top 2-m soil characteristics (soil temperature and soil moisture) are well represented in RUC and Noah-MP LSM-based experiments during the ISM. Results show that the WRF simulations with RUC, Noah, and Noah-MP LSM-based experiments significantly improved the skill of 2-m temperature and moisture compared to TDS (chosen as a base) LSM-based experiments. Furthermore, the simulations with Noah, RUC, and Noah-MP LSMs exhibit minimum error in thermodynamics fields. In case of surface wind speed, TDS LSM performed better compared to other LSM experiments. A significant improvement is noticeable in simulating rainfall by WRF model with Noah, RUC, and Noah-MP LSMs over TDS LSM. Thus, this study emphasis the importance of choosing/improving LSMs for simulating the ISM phenomena in

Assessment of Land Surface Models in a High-Resolution Atmospheric Model during Indian Summer Monsoon

KAUST Repository

Attada, Raju

2018-04-17

Assessment of the land surface models (LSMs) on monsoon studies over the Indian summer monsoon (ISM) region is essential. In this study, we evaluate the skill of LSMs at 10 km spatial resolution in simulating the 2010 monsoon season. The thermal diffusion scheme (TDS), rapid update cycle (RUC), and Noah and Noah with multi-parameterization (Noah-MP) LSMs are chosen based on nature of complexity, that is, from simple slab model to multi-parameterization options coupled with the Weather Research and Forecasting (WRF) model. Model results are compared with the available in situ observations and reanalysis fields. The sensitivity of monsoon elements, surface characteristics, and vertical structures to different LSMs is discussed. Our results reveal that the monsoon features are reproduced by WRF model with all LSMs, but with some regional discrepancies. The model simulations with selected LSMs are able to reproduce the broad rainfall patterns, orography-induced rainfall over the Himalayan region, and dry zone over the southern tip of India. The unrealistic precipitation pattern over the equatorial western Indian Ocean is simulated by WRF–LSM-based experiments. The spatial and temporal distributions of top 2-m soil characteristics (soil temperature and soil moisture) are well represented in RUC and Noah-MP LSM-based experiments during the ISM. Results show that the WRF simulations with RUC, Noah, and Noah-MP LSM-based experiments significantly improved the skill of 2-m temperature and moisture compared to TDS (chosen as a base) LSM-based experiments. Furthermore, the simulations with Noah, RUC, and Noah-MP LSMs exhibit minimum error in thermodynamics fields. In case of surface wind speed, TDS LSM performed better compared to other LSM experiments. A significant improvement is noticeable in simulating rainfall by WRF model with Noah, RUC, and Noah-MP LSMs over TDS LSM. Thus, this study emphasis the importance of choosing/improving LSMs for simulating the ISM phenomena

Assessment of Land Surface Models in a High-Resolution Atmospheric Model during Indian Summer Monsoon

KAUST Repository

Attada, Raju; Kumar, Prashant; Dasari, Hari Prasad

2018-01-01

Assessment of the land surface models (LSMs) on monsoon studies over the Indian summer monsoon (ISM) region is essential. In this study, we evaluate the skill of LSMs at 10 km spatial resolution in simulating the 2010 monsoon season. The thermal diffusion scheme (TDS), rapid update cycle (RUC), and Noah and Noah with multi-parameterization (Noah-MP) LSMs are chosen based on nature of complexity, that is, from simple slab model to multi-parameterization options coupled with the Weather Research and Forecasting (WRF) model. Model results are compared with the available in situ observations and reanalysis fields. The sensitivity of monsoon elements, surface characteristics, and vertical structures to different LSMs is discussed. Our results reveal that the monsoon features are reproduced by WRF model with all LSMs, but with some regional discrepancies. The model simulations with selected LSMs are able to reproduce the broad rainfall patterns, orography-induced rainfall over the Himalayan region, and dry zone over the southern tip of India. The unrealistic precipitation pattern over the equatorial western Indian Ocean is simulated by WRF–LSM-based experiments. The spatial and temporal distributions of top 2-m soil characteristics (soil temperature and soil moisture) are well represented in RUC and Noah-MP LSM-based experiments during the ISM. Results show that the WRF simulations with RUC, Noah, and Noah-MP LSM-based experiments significantly improved the skill of 2-m temperature and moisture compared to TDS (chosen as a base) LSM-based experiments. Furthermore, the simulations with Noah, RUC, and Noah-MP LSMs exhibit minimum error in thermodynamics fields. In case of surface wind speed, TDS LSM performed better compared to other LSM experiments. A significant improvement is noticeable in simulating rainfall by WRF model with Noah, RUC, and Noah-MP LSMs over TDS LSM. Thus, this study emphasis the importance of choosing/improving LSMs for simulating the ISM phenomena

Modeling the Structure and Complexity of Engineering Routine Design Problems

NARCIS (Netherlands)

Jauregui Becker, Juan Manuel; Wits, Wessel Willems; van Houten, Frederikus J.A.M.

2011-01-01

This paper proposes a model to structure routine design problems as well as a model of its design complexity. The idea is that having a proper model of the structure of such problems enables understanding its complexity, and likewise, a proper understanding of its complexity enables the development

The mineralogic evolution of the Martian surface through time: Implications from chemical reaction path modeling studies

Science.gov (United States)

Plumlee, G. S.; Ridley, W. I.; Debraal, J. D.; Reed, M. H.

1993-01-01

Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.

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

Directory of Open Access Journals (Sweden)

Akinori Honda

2016-10-01

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

ASYMMETRIC PRICE TRANSMISSION MODELING: THE IMPORTANCE OF MODEL COMPLEXITY AND THE PERFORMANCE OF THE SELECTION CRITERIA

Directory of Open Access Journals (Sweden)

Henry de-Graft Acquah

2013-01-01

Full Text Available Information Criteria provides an attractive basis for selecting the best model from a set of competing asymmetric price transmission models or theories. However, little is understood about the sensitivity of the model selection methods to model complexity. This study therefore fits competing asymmetric price transmission models that differ in complexity to simulated data and evaluates the ability of the model selection methods to recover the true model. The results of Monte Carlo experimentation suggest that in general BIC, CAIC and DIC were superior to AIC when the true data generating process was the standard error correction model, whereas AIC was more successful when the true model was the complex error correction model. It is also shown that the model selection methods performed better in large samples for a complex asymmetric data generating process than with a standard asymmetric data generating process. Except for complex models, AIC's performance did not make substantial gains in recovery rates as sample size increased. The research findings demonstrate the influence of model complexity in asymmetric price transmission model comparison and selection.

The radiation environment on the surface of Mars - Summary of model calculations and comparison to RAD data.

Science.gov (United States)

Matthiä, Daniel; Hassler, Donald M; de Wet, Wouter; Ehresmann, Bent; Firan, Ana; Flores-McLaughlin, John; Guo, Jingnan; Heilbronn, Lawrence H; Lee, Kerry; Ratliff, Hunter; Rios, Ryan R; Slaba, Tony C; Smith, Michael; Stoffle, Nicholas N; Townsend, Lawrence W; Berger, Thomas; Reitz, Günther; Wimmer-Schweingruber, Robert F; Zeitlin, Cary

2017-08-01

The radiation environment at the Martian surface is, apart from occasional solar energetic particle events, dominated by galactic cosmic radiation, secondary particles produced in their interaction with the Martian atmosphere and albedo particles from the Martian regolith. The highly energetic primary cosmic radiation consists mainly of fully ionized nuclei creating a complex radiation field at the Martian surface. This complex field, its formation and its potential health risk posed to astronauts on future manned missions to Mars can only be fully understood using a combination of measurements and model calculations. In this work the outcome of a workshop held in June 2016 in Boulder, CO, USA is presented: experimental results from the Radiation Assessment Detector of the Mars Science Laboratory are compared to model results from GEANT4, HETC-HEDS, HZETRN, MCNP6, and PHITS. Charged and neutral particle spectra and dose rates measured between 15 November 2015 and 15 January 2016 and model results calculated for this time period are investigated. Copyright © 2017 The Committee on Space Research (COSPAR). All rights reserved.

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......., because in comparison to the traditional potential evapotranspiration models, these approaches allow for a stronger link to remote sensing and atmospheric modelling. New opportunities for evaluation of distributed land-surface models through application of remote sensing are discussed in detail...

Foundations of elastoplasticity subloading surface model

CERN Document Server

Hashiguchi, Koichi

2017-01-01

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

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balance

Science.gov (United States)

Tang, G.; Bartlein, P. J.

2012-01-01

Water balance models of simple structure are easier to grasp and more clearly connect cause and effect than models of complex structure. Such models are essential for studying large spatial scale land surface water balance in the context of climate and land cover change, both natural and anthropogenic. This study aims to (i) develop a large spatial scale water balance model by modifying a dynamic global vegetation model (DGVM), and (ii) test the model's performance in simulating actual evapotranspiration (ET), soil moisture and surface runoff for the coterminous United States (US). Toward these ends, we first introduced development of the "LPJ-Hydrology" (LH) model by incorporating satellite-based land covers into the Lund-Potsdam-Jena (LPJ) DGVM instead of dynamically simulating them. We then ran LH using historical (1982-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells. The simulated ET, soil moisture and surface runoff were compared to existing sets of observed or simulated data for the US. The results indicated that LH captures well the variation of monthly actual ET (R2 = 0.61, p 0.46, p 0.52) with observed values over the years 1982-2006, respectively. The modeled spatial patterns of annual ET and surface runoff are in accordance with previously published data. Compared to its predecessor, LH simulates better monthly stream flow in winter and early spring by incorporating effects of solar radiation on snowmelt. Overall, this study proves the feasibility of incorporating satellite-based land-covers into a DGVM for simulating large spatial scale land surface water balance. LH developed in this study should be a useful tool for studying effects of climate and land cover change on land surface hydrology at large spatial scales.

Modelling of information processes management of educational complex

Directory of Open Access Journals (Sweden)

Оксана Николаевна Ромашкова

2014-12-01

Full Text Available This work concerns information model of the educational complex which includes several schools. A classification of educational complexes formed in Moscow is given. There are also a consideration of the existing organizational structure of the educational complex and a suggestion of matrix management structure. Basic management information processes of the educational complex were conceptualized.

Shallow sub-surface structure of the central volcanic complex of Tenerife, Canary Islands: implications for the evolution and the recent reactivation of the Las Canadas caldera

Energy Technology Data Exchange (ETDEWEB)

Gottsmann, J [Department of Earth Sciences, University of Bristol, Wills Memorial Building, Queens Road, Bristol BS8 1RJ (United Kingdom); Camacho, A G; Fernandez, J [Instituto de Astronomia y Geodesia (CSIC-UCM), Ciudad Universitaria, Pza. de Ciencias, 3, 28040 Madrid (Spain); MartI, J [Institute of Earth Sciences ' Jaume Almera' , CSIC, Lluis Sole SabarIs s/n, Barcelona 08028 (Spain); Wooller, L; Rymer, H [Department of Earth and Environmental Sciences, Open University, Walton Hall, Milton Keynes, MK7 6AA (United Kingdom); GarcIa, A [Department of Volcanology, Museo Nacional de Ciencias Naturales, CSIC, C/ Jose Gutierrez Abascal, 2, 28006 Madrid (Spain)], E-mail: j.gottsmann@bristol.ac.uk

2008-10-01

We present a new local Bouguer anomaly map of the Central Volcanic Complex (CVC) of Tenerife, Spain. The high-density core of the CVC and the pronounced gravity low centred in the Las Canadas caldera (LCC) in greater detail than previously available. Mathematical construction of a subsurface model from the local anomaly data, employing a 3-D inversion enables mapping of the shallow structure beneath the complex, giving unprecedented insights into the sub-surface architecture of the complex, and shedding light on its evolution.

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

KAUST Repository

Zhu, Yihan

2012-03-19

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

Design of a multi-agent hydroeconomic model to simulate a complex human-water system: Early insights from the Jordan Water Project

Science.gov (United States)

Yoon, J.; Klassert, C. J. A.; Lachaut, T.; Selby, P. D.; Knox, S.; Gorelick, S.; Rajsekhar, D.; Tilmant, A.; Avisse, N.; Harou, J. J.; Gawel, E.; Klauer, B.; Mustafa, D.; Talozi, S.; Sigel, K.

2015-12-01

Our work focuses on development of a multi-agent, hydroeconomic model for purposes of water policy evaluation in Jordan. The model adopts a modular approach, integrating biophysical modules that simulate natural and engineered phenomena with human modules that represent behavior at multiple levels of decision making. The hydrologic modules are developed using spatially-distributed groundwater and surface water models, which are translated into compact simulators for efficient integration into the multi-agent model. For the groundwater model, we adopt a response matrix method approach in which a 3-dimensional MODFLOW model of a complex regional groundwater system is converted into a linear simulator of groundwater response by pre-processing drawdown results from several hundred numerical simulation runs. Surface water models for each major surface water basin in the country are developed in SWAT and similarly translated into simple rainfall-runoff functions for integration with the multi-agent model. The approach balances physically-based, spatially-explicit representation of hydrologic systems with the efficiency required for integration into a complex multi-agent model that is computationally amenable to robust scenario analysis. For the multi-agent model, we explicitly represent human agency at multiple levels of decision making, with agents representing riparian, management, supplier, and water user groups. The agents' decision making models incorporate both rule-based heuristics as well as economic optimization. The model is programmed in Python using Pynsim, a generalizable, open-source object-oriented code framework for modeling network-based water resource systems. The Jordan model is one of the first applications of Pynsim to a real-world water management case study. Preliminary results from a tanker market scenario run through year 2050 are presented in which several salient features of the water system are investigated: competition between urban and

Complex networks under dynamic repair model

Science.gov (United States)

Chaoqi, Fu; Ying, Wang; Kun, Zhao; Yangjun, Gao

2018-01-01

Invulnerability is not the only factor of importance when considering complex networks' security. It is also critical to have an effective and reasonable repair strategy. Existing research on network repair is confined to the static model. The dynamic model makes better use of the redundant capacity of repaired nodes and repairs the damaged network more efficiently than the static model; however, the dynamic repair model is complex and polytropic. In this paper, we construct a dynamic repair model and systematically describe the energy-transfer relationships between nodes in the repair process of the failure network. Nodes are divided into three types, corresponding to three structures. We find that the strong coupling structure is responsible for secondary failure of the repaired nodes and propose an algorithm that can select the most suitable targets (nodes or links) to repair the failure network with minimal cost. Two types of repair strategies are identified, with different effects under the two energy-transfer rules. The research results enable a more flexible approach to network repair.

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

NARCIS (Netherlands)

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

2013-01-01

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

A Universal Isotherm Model to Capture Adsorption Uptake and Energy Distribution of Porous Heterogeneous Surface

KAUST Repository

Ng, Kim Choon; Burhan, Muhammad; Shahzad, Muhammad Wakil; Ismail, Azahar Bin

2017-01-01

The adsorbate-adsorbent thermodynamics are complex as it is influenced by the pore size distributions, surface heterogeneity and site energy distribution, as well as the adsorbate properties. Together, these parameters defined the adsorbate uptake forming the state diagrams, known as the adsorption isotherms, when the sorption site energy on the pore surfaces are favorable. The available adsorption models for describing the vapor uptake or isotherms, hitherto, are individually defined to correlate to a certain type of isotherm patterns. There is yet a universal approach in developing these isotherm models. In this paper, we demonstrate that the characteristics of all sorption isotherm types can be succinctly unified by a revised Langmuir model when merged with the concepts of Homotattic Patch Approximation (HPA) and the availability of multiple sets of site energy accompanied by their respective fractional probability factors. The total uptake (q/q*) at assorted pressure ratios (P/P s ) are inextricably traced to the manner the site energies are spread, either naturally or engineered by scientists, over and across the heterogeneous surfaces. An insight to the porous heterogeneous surface characteristics, in terms of adsorption site availability has been presented, describing the unique behavior of each isotherm type.

A Universal Isotherm Model to Capture Adsorption Uptake and Energy Distribution of Porous Heterogeneous Surface

KAUST Repository

Ng, Kim Choon

2017-08-31

The adsorbate-adsorbent thermodynamics are complex as it is influenced by the pore size distributions, surface heterogeneity and site energy distribution, as well as the adsorbate properties. Together, these parameters defined the adsorbate uptake forming the state diagrams, known as the adsorption isotherms, when the sorption site energy on the pore surfaces are favorable. The available adsorption models for describing the vapor uptake or isotherms, hitherto, are individually defined to correlate to a certain type of isotherm patterns. There is yet a universal approach in developing these isotherm models. In this paper, we demonstrate that the characteristics of all sorption isotherm types can be succinctly unified by a revised Langmuir model when merged with the concepts of Homotattic Patch Approximation (HPA) and the availability of multiple sets of site energy accompanied by their respective fractional probability factors. The total uptake (q/q*) at assorted pressure ratios (P/P s ) are inextricably traced to the manner the site energies are spread, either naturally or engineered by scientists, over and across the heterogeneous surfaces. An insight to the porous heterogeneous surface characteristics, in terms of adsorption site availability has been presented, describing the unique behavior of each isotherm type.

Predictive modelling of complex agronomic and biological systems.

Science.gov (United States)

Keurentjes, Joost J B; Molenaar, Jaap; Zwaan, Bas J

2013-09-01

Biological systems are tremendously complex in their functioning and regulation. Studying the multifaceted behaviour and describing the performance of such complexity has challenged the scientific community for years. The reduction of real-world intricacy into simple descriptive models has therefore convinced many researchers of the usefulness of introducing mathematics into biological sciences. Predictive modelling takes such an approach another step further in that it takes advantage of existing knowledge to project the performance of a system in alternating scenarios. The ever growing amounts of available data generated by assessing biological systems at increasingly higher detail provide unique opportunities for future modelling and experiment design. Here we aim to provide an overview of the progress made in modelling over time and the currently prevalent approaches for iterative modelling cycles in modern biology. We will further argue for the importance of versatility in modelling approaches, including parameter estimation, model reduction and network reconstruction. Finally, we will discuss the difficulties in overcoming the mathematical interpretation of in vivo complexity and address some of the future challenges lying ahead. © 2013 John Wiley & Sons Ltd.

Does model performance improve with complexity? A case study with three hydrological models

Science.gov (United States)

Orth, Rene; Staudinger, Maria; Seneviratne, Sonia I.; Seibert, Jan; Zappa, Massimiliano

2015-04-01

In recent decades considerable progress has been made in climate model development. Following the massive increase in computational power, models became more sophisticated. At the same time also simple conceptual models have advanced. In this study we validate and compare three hydrological models of different complexity to investigate whether their performance varies accordingly. For this purpose we use runoff and also soil moisture measurements, which allow a truly independent validation, from several sites across Switzerland. The models are calibrated in similar ways with the same runoff data. Our results show that the more complex models HBV and PREVAH outperform the simple water balance model (SWBM) in case of runoff but not for soil moisture. Furthermore the most sophisticated PREVAH model shows an added value compared to the HBV model only in case of soil moisture. Focusing on extreme events we find generally improved performance of the SWBM during drought conditions and degraded agreement with observations during wet extremes. For the more complex models we find the opposite behavior, probably because they were primarily developed for prediction of runoff extremes. As expected given their complexity, HBV and PREVAH have more problems with over-fitting. All models show a tendency towards better performance in lower altitudes as opposed to (pre-) alpine sites. The results vary considerably across the investigated sites. In contrast, the different metrics we consider to estimate the agreement between models and observations lead to similar conclusions, indicating that the performance of the considered models is similar at different time scales as well as for anomalies and long-term means. We conclude that added complexity does not necessarily lead to improved performance of hydrological models, and that performance can vary greatly depending on the considered hydrological variable (e.g. runoff vs. soil moisture) or hydrological conditions (floods vs. droughts).

Modelling of the flow of stable air over a complex region

CSIR Research Space (South Africa)

Scholtz, MT

1976-01-01

Full Text Available The flow of stable air over a general region of complex topography and non-uniform surface temperature has been investigated. In order to gain further understanding of the motion of surface air, it was necessary to study the vertical structure...

A coupled remote sensing and the Surface Energy Balance with Topography Algorithm (SEBTA) to estimate actual evapotranspiration under complex terrain

OpenAIRE

Z. Q. Gao; C. S. Liu; W. Gao; N. B. Chang

2010-01-01

Evapotranspiration (ET) may be used as an ecological indicator to address the ecosystem complexity. The accurate measurement of ET is of great significance for studying environmental sustainability, global climate changes, and biodiversity. Remote sensing technologies are capable of monitoring both energy and water fluxes on the surface of the Earth. With this advancement, existing models, such as SEBAL, S_SEBI and SEBS, enable us to estimate the regional ET with limited temporal and spa...

Computational Modeling of Complex Protein Activity Networks

NARCIS (Netherlands)

Schivo, Stefano; Leijten, Jeroen; Karperien, Marcel; Post, Janine N.; Prignet, Claude

2017-01-01

Because of the numerous entities interacting, the complexity of the networks that regulate cell fate makes it impossible to analyze and understand them using the human brain alone. Computational modeling is a powerful method to unravel complex systems. We recently described the development of a

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

Science.gov (United States)

Fabanich, William A., Jr.

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

Science.gov (United States)

Fabanich, William

2014-01-01

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

International Nuclear Information System (INIS)

Satish C. B. Myneni

2005-01-01

Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

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

Institute of Scientific and Technical Information of China (English)

无

2000-01-01

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

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

International Nuclear Information System (INIS)

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

1993-01-01

An extensive experimental program has been conducted over the last three years into the interaction of U(VI) with both single oxides and clays and complex natural substrates from the weathered zone in the vicinity of a uranium ore body in northern Australia. While iron oxides have frequently been considered to account for much of the uptake on such natural substrates, the results of laboratory open-quotes pH edgeclose quotes studies and of isotope exchange and selective extraction studies suggest that other phases must also play a significant role in controlling the partitioning of U(VI) between solid and solution phases. Supporting studies on kaolinite, the dominant clay in this system, provide insight into the most appropriate method of modelling the interaction of U(VI) with these natural substrates. The problems still remaining in adequately describing sorption of radionuclides and trace elements to complex natural substrates are discussed

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

Energy Technology Data Exchange (ETDEWEB)

Bosson, Emma (Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)); Gustafsson, Lars-Goeran; Sassner, Mona (DHI Sverige AB, Stockholm (Sweden))

2008-09-15

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

Foundations for Streaming Model Transformations by Complex Event Processing.

Science.gov (United States)

Dávid, István; Ráth, István; Varró, Dániel

2018-01-01

Streaming model transformations represent a novel class of transformations to manipulate models whose elements are continuously produced or modified in high volume and with rapid rate of change. Executing streaming transformations requires efficient techniques to recognize activated transformation rules over a live model and a potentially infinite stream of events. In this paper, we propose foundations of streaming model transformations by innovatively integrating incremental model query, complex event processing (CEP) and reactive (event-driven) transformation techniques. Complex event processing allows to identify relevant patterns and sequences of events over an event stream. Our approach enables event streams to include model change events which are automatically and continuously populated by incremental model queries. Furthermore, a reactive rule engine carries out transformations on identified complex event patterns. We provide an integrated domain-specific language with precise semantics for capturing complex event patterns and streaming transformations together with an execution engine, all of which is now part of the Viatra reactive transformation framework. We demonstrate the feasibility of our approach with two case studies: one in an advanced model engineering workflow; and one in the context of on-the-fly gesture recognition.

Internal Physical Features of a Land Surface Model Employing a Tangent Linear Model

Science.gov (United States)

Yang, Runhua; Cohn, Stephen E.; daSilva, Arlindo; Joiner, Joanna; Houser, Paul R.

1997-01-01

The Earth's land surface, including its biomass, is an integral part of the Earth's weather and climate system. Land surface heterogeneity, such as the type and amount of vegetative covering., has a profound effect on local weather variability and therefore on regional variations of the global climate. Surface conditions affect local weather and climate through a number of mechanisms. First, they determine the re-distribution of the net radiative energy received at the surface, through the atmosphere, from the sun. A certain fraction of this energy increases the surface ground temperature, another warms the near-surface atmosphere, and the rest evaporates surface water, which in turn creates clouds and causes precipitation. Second, they determine how much rainfall and snowmelt can be stored in the soil and how much instead runs off into waterways. Finally, surface conditions influence the near-surface concentration and distribution of greenhouse gases such as carbon dioxide. The processes through which these mechanisms interact with the atmosphere can be modeled mathematically, to within some degree of uncertainty, on the basis of underlying physical principles. Such a land surface model provides predictive capability for surface variables including ground temperature, surface humidity, and soil moisture and temperature. This information is important for agriculture and industry, as well as for addressing fundamental scientific questions concerning global and local climate change. In this study we apply a methodology known as tangent linear modeling to help us understand more deeply, the behavior of the Mosaic land surface model, a model that has been developed over the past several years at NASA/GSFC. This methodology allows us to examine, directly and quantitatively, the dependence of prediction errors in land surface variables upon different vegetation conditions. The work also highlights the importance of accurate soil moisture information. Although surface

Investigating the need for complex vs. simple scenarios to improve predictions of aquatic ecosystem exposure with the SoilPlus model

International Nuclear Information System (INIS)

Ghirardello, Davide; Morselli, Melissa; Otto, Stefan; Zanin, Giuseppe; Di Guardo, Antonio

2014-01-01

A spatially-explicit version of the recent multimedia fate model SoilPlus was developed and applied to predict the runoff of three pesticides in a small agricultural watershed in north-eastern Italy. In order to evaluate model response to increasing spatial resolution, a tiered simulation approach was adopted, also using a dynamic model for surface water (DynA model), to predict the fate of pesticides in runoff water and sediment, and concentrations in river water. Simulation outputs were compared to water concentrations measured in the basin. Results showed that a high spatial resolution and scenario complexity improved model predictions of metolachlor and terbuthylazine in runoff to an acceptable performance (R 2 = 0.64–0.70). The importance was also shown of a field-based database of properties (i.e. soil texture and organic carbon, rainfall and water flow, pesticides half-life in soil) in reducing the distance between predicted and measured surface water concentrations and its relevance for risk assessment. Highlights: • A GIS based model was developed to predict pesticide fate in soil and water. • Spatial scenario was obtained at field level for a small agricultural basin. • A tiered strategy was applied to test the performance gain with complexity. • Increased details of scenario as well as the role of surface water are relevant. -- In order to obtain more ecologically realistic predictions of pulse exposure in aquatic ecosystems detailed information about the scenario is required

Modeling Surface Roughness to Estimate Surface Moisture Using Radarsat-2 Quad Polarimetric SAR Data

Science.gov (United States)

Nurtyawan, R.; Saepuloh, A.; Budiharto, A.; Wikantika, K.

2016-08-01

Microwave backscattering from the earth's surface depends on several parameters such as surface roughness and dielectric constant of surface materials. The two parameters related to water content and porosity are crucial for estimating soil moisture. The soil moisture is an important parameter for ecological study and also a factor to maintain energy balance of land surface and atmosphere. Direct roughness measurements to a large area require extra time and cost. Heterogeneity roughness scale for some applications such as hydrology, climate, and ecology is a problem which could lead to inaccuracies of modeling. In this study, we modeled surface roughness using Radasat-2 quad Polarimetric Synthetic Aperture Radar (PolSAR) data. The statistical approaches to field roughness measurements were used to generate an appropriate roughness model. This modeling uses a physical SAR approach to predicts radar backscattering coefficient in the parameter of radar configuration (wavelength, polarization, and incidence angle) and soil parameters (surface roughness and dielectric constant). Surface roughness value is calculated using a modified Campbell and Shepard model in 1996. The modification was applied by incorporating the backscattering coefficient (σ°) of quad polarization HH, HV and VV. To obtain empirical surface roughness model from SAR backscattering intensity, we used forty-five sample points from field roughness measurements. We selected paddy field in Indramayu district, West Java, Indonesia as the study area. This area was selected due to intensive decreasing of rice productivity in the Northern Coast region of West Java. Third degree polynomial is the most suitable data fitting with coefficient of determination R2 and RMSE are about 0.82 and 1.18 cm, respectively. Therefore, this model is used as basis to generate the map of surface roughness.

Performance and evaluation of a coupled prognostic model TAPM over a mountainous complex terrain industrial area

Science.gov (United States)

Matthaios, Vasileios N.; Triantafyllou, Athanasios G.; Albanis, Triantafyllos A.; Sakkas, Vasileios; Garas, Stelios

2018-05-01

Atmospheric modeling is considered an important tool with several applications such as prediction of air pollution levels, air quality management, and environmental impact assessment studies. Therefore, evaluation studies must be continuously made, in order to improve the accuracy and the approaches of the air quality models. In the present work, an attempt is made to examine the air pollution model (TAPM) efficiency in simulating the surface meteorology, as well as the SO2 concentrations in a mountainous complex terrain industrial area. Three configurations under different circumstances, firstly with default datasets, secondly with data assimilation, and thirdly with updated land use, ran in order to investigate the surface meteorology for a 3-year period (2009-2011) and one configuration applied to predict SO2 concentration levels for the year of 2011.The modeled hourly averaged meteorological and SO2 concentration values were statistically compared with those from five monitoring stations across the domain to evaluate the model's performance. Statistical measures showed that the surface temperature and relative humidity are predicted well in all three simulations, with index of agreement (IOA) higher than 0.94 and 0.70 correspondingly, in all monitoring sites, while an overprediction of extreme low temperature values is noted, with mountain altitudes to have an important role. However, the results also showed that the model's performance is related to the configuration regarding the wind. TAPM default dataset predicted better the wind variables in the center of the simulation than in the boundaries, while improvement in the boundary horizontal winds implied the performance of TAPM with updated land use. TAPM assimilation predicted the wind variables fairly good in the whole domain with IOA higher than 0.83 for the wind speed and higher than 0.85 for the horizontal wind components. Finally, the SO2 concentrations were assessed by the model with IOA varied from 0

Ocean surface waves in Hurricane Ike (2008) and Superstorm Sandy (2012): Coupled model predictions and observations

Science.gov (United States)

Chen, Shuyi S.; Curcic, Milan

2016-07-01

Forecasting hurricane impacts of extreme winds and flooding requires accurate prediction of hurricane structure and storm-induced ocean surface waves days in advance. The waves are complex, especially near landfall when the hurricane winds and water depth varies significantly and the surface waves refract, shoal and dissipate. In this study, we examine the spatial structure, magnitude, and directional spectrum of hurricane-induced ocean waves using a high resolution, fully coupled atmosphere-wave-ocean model and observations. The coupled model predictions of ocean surface waves in Hurricane Ike (2008) over the Gulf of Mexico and Superstorm Sandy (2012) in the northeastern Atlantic and coastal region are evaluated with the NDBC buoy and satellite altimeter observations. Although there are characteristics that are general to ocean waves in both hurricanes as documented in previous studies, wave fields in Ike and Sandy possess unique properties due mostly to the distinct wind fields and coastal bathymetry in the two storms. Several processes are found to significantly modulate hurricane surface waves near landfall. First, the phase speed and group velocities decrease as the waves become shorter and steeper in shallow water, effectively increasing surface roughness and wind stress. Second, the bottom-induced refraction acts to turn the waves toward the coast, increasing the misalignment between the wind and waves. Third, as the hurricane translates over land, the left side of the storm center is characterized by offshore winds over very short fetch, which opposes incoming swell. Landfalling hurricanes produce broader wave spectra overall than that of the open ocean. The front-left quadrant is most complex, where the combination of windsea, swell propagating against the wind, increasing wind-wave stress, and interaction with the coastal topography requires a fully coupled model to meet these challenges in hurricane wave and surge prediction.

Different Epidemic Models on Complex Networks

International Nuclear Information System (INIS)

Zhang Haifeng; Small, Michael; Fu Xinchu

2009-01-01

Models for diseases spreading are not just limited to SIS or SIR. For instance, for the spreading of AIDS/HIV, the susceptible individuals can be classified into different cases according to their immunity, and similarly, the infected individuals can be sorted into different classes according to their infectivity. Moreover, some diseases may develop through several stages. Many authors have shown that the individuals' relation can be viewed as a complex network. So in this paper, in order to better explain the dynamical behavior of epidemics, we consider different epidemic models on complex networks, and obtain the epidemic threshold for each case. Finally, we present numerical simulations for each case to verify our results.

[Modeling polarimetric BRDF of leaves surfaces].

Science.gov (United States)

Xie, Dong-Hui; Wang, Pei-Juan; Zhu, Qi-Jiang; Zhou, Hong-Min

2010-12-01

The purpose of the present paper is to model a physical polarimetric bidirectional reflectance distribution function (pBRDF), which can character not only the non-Lambertian but also the polarized features in order that the pBRDF can be applied to analyze the relationship between the degree of polarization and the physiological and biochemical parameters of leaves quantitatively later. Firstly, the bidirectional polarized reflectance distributions from several leaves surfaces were measured by the polarized goniometer developed by Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences. The samples of leaves include two pieces of zea mays L. leaves (young leaf and mature leaf) and a piece of E. palcherrima wild leaf. Non-Lambertian characteristics of directional reflectance from the surfaces of these three leaves are obvious. A Cook-Torrance model was modified by coupling the polarized Fresnel equations to simulate the bidirectional polarized reflectance properties of leaves surfaces. The three parameters in the modified pBRDF model, such as diffuse reflectivity, refractive index and roughness of leaf surface were inversed with genetic algorithm (GA). It was found that the pBRDF model can fit with the measured data well. In addition, these parameters in the model are related with both the physiological and biochemical properties and the polarized characteristics of leaves, therefore it is possible to build the relationships between them later.

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

International Nuclear Information System (INIS)

Bertolino, María Candelaria; Granados, Alejandro Manuel

2016-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-10-15

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

Numerical Study of Wind Turbine Wake Modeling Based on a Actuator Surface Model

DEFF Research Database (Denmark)

Zhou, Huai-yang; Xu, Chang; Han, Xing Xing

2017-01-01

In the Actuator Surface Model (ALM), the turbine blades are represented by porous surfaces of velocity and pressure discontinuities to model the action of lifting surfaces on the flow. The numerical simulation is implemented on FLUENT platform combined with N-S equations. This model is improved o...

Modeling of radiation heat transport in complex ladder-like structures placed in rectangular enclosures

International Nuclear Information System (INIS)

Unal, C.; Bohl, W.R.; Pasamehmetoglu, K.O.

1999-01-01

Complex ladder-like structures recently have been considered as the target design for accelerator applications. The decay heat, during a postulated beyond design-basis loss-of-coolant accident in the target where all normal and emergency cooling fails, is removed mainly by radiation heat transfer. Modeling of the radiation transport in complex ladder-like structures has several challenges and limitations when the standard net-radiation model is used. This paper proposes a simplified lumped, or 'hot-rung' model, that considers the worst elements and utilizes the standard net-radiation method. The net-radiation model would under-predict structure temperatures if surfaces were subject to non-uniform radiosity. The proposed model was assessed to suggest corrections to account for the non-uniform radiosity. The non-uniform radiosity effect causes the proposed hot-rung model to under-predict the center-rung temperatures by ∼4-74 C when all parametrics, including temperatures up to 1500 C, were considered. These temperatures are small. The proposed model predicted that an important effect of decreasing the emissivity was smoothing of non-isothermal effects. The radiosity effects are more pronounced when there are strong temperature gradients. Uniform rung temperatures tend to decrease the radiosity effects. We concluded that a relatively simple model that is conservative with respect to radiosity effects could be developed. (orig.)

Why do Models Overestimate Surface Ozone in the Southeastern United States?

Science.gov (United States)

Travis, Katherine R.; Jacob, Daniel J.; Fisher, Jenny A.; Kim, Patrick S.; Marais, Eloise A.; Zhu, Lei; Yu, Karen; Miller, Christopher C.; Yantosca, Robert M.; Sulprizio, Melissa P.; Thompson, Anne M.; Wennberg, Paul O.; Crounse, John D.; St Clair, Jason M.; Cohen, Ronald C.; Laughner, Joshua L.; Dibb, Jack E.; Hall, Samuel R.; Ullmann, Kirk; Wolfe, Glenn M.; Pollack, Illana B.; Peischl, Jeff; Neuman, Jonathan A.; Zhou, Xianliang

2018-01-01

Ozone pollution in the Southeast US involves complex chemistry driven by emissions of anthropogenic nitrogen oxide radicals (NOx ≡ NO + NO2) and biogenic isoprene. Model estimates of surface ozone concentrations tend to be biased high in the region and this is of concern for designing effective emission control strategies to meet air quality standards. We use detailed chemical observations from the SEAC4RS aircraft campaign in August and September 2013, interpreted with the GEOS-Chem chemical transport model at 0.25°×0.3125° horizontal resolution, to better understand the factors controlling surface ozone in the Southeast US. We find that the National Emission Inventory (NEI) for NOx from the US Environmental Protection Agency (EPA) is too high. This finding is based on SEAC4RS observations of NOx and its oxidation products, surface network observations of nitrate wet deposition fluxes, and OMI satellite observations of tropospheric NO2 columns. Our results indicate that NEI NOx emissions from mobile and industrial sources must be reduced by 30–60%, dependent on the assumption of the contribution by soil NOx emissions. Upper tropospheric NO2 from lightning makes a large contribution to satellite observations of tropospheric NO2 that must be accounted for when using these data to estimate surface NOx emissions. We find that only half of isoprene oxidation proceeds by the high-NOx pathway to produce ozone; this fraction is only moderately sensitive to changes in NOx emissions because isoprene and NOx emissions are spatially segregated. GEOS-Chem with reduced NOx emissions provides an unbiased simulation of ozone observations from the aircraft, and reproduces the observed ozone production efficiency in the boundary layer as derived from a regression of ozone and NOx oxidation products. However, the model is still biased high by 8±13 ppb relative to observed surface ozone in the Southeast US. Ozonesondes launched during midday hours show a 7 ppb ozone decrease

Why do models overestimate surface ozone in the Southeast United States?

Directory of Open Access Journals (Sweden)

K. R. Travis

2016-11-01

Full Text Available Ozone pollution in the Southeast US involves complex chemistry driven by emissions of anthropogenic nitrogen oxide radicals (NOx  ≡  NO + NO2 and biogenic isoprene. Model estimates of surface ozone concentrations tend to be biased high in the region and this is of concern for designing effective emission control strategies to meet air quality standards. We use detailed chemical observations from the SEAC4RS aircraft campaign in August and September 2013, interpreted with the GEOS-Chem chemical transport model at 0.25°  ×  0.3125° horizontal resolution, to better understand the factors controlling surface ozone in the Southeast US. We find that the National Emission Inventory (NEI for NOx from the US Environmental Protection Agency (EPA is too high. This finding is based on SEAC4RS observations of NOx and its oxidation products, surface network observations of nitrate wet deposition fluxes, and OMI satellite observations of tropospheric NO2 columns. Our results indicate that NEI NOx emissions from mobile and industrial sources must be reduced by 30–60 %, dependent on the assumption of the contribution by soil NOx emissions. Upper-tropospheric NO2 from lightning makes a large contribution to satellite observations of tropospheric NO2 that must be accounted for when using these data to estimate surface NOx emissions. We find that only half of isoprene oxidation proceeds by the high-NOx pathway to produce ozone; this fraction is only moderately sensitive to changes in NOx emissions because isoprene and NOx emissions are spatially segregated. GEOS-Chem with reduced NOx emissions provides an unbiased simulation of ozone observations from the aircraft and reproduces the observed ozone production efficiency in the boundary layer as derived from a regression of ozone and NOx oxidation products. However, the model is still biased high by 6 ± 14 ppb relative to observed surface ozone in the Southeast US. Ozonesondes

Why do Models Overestimate Surface Ozone in the Southeastern United States?

Science.gov (United States)

Travis, Katherine R.; Jacob, Daniel J.; Fisher, Jenny A.; Kim, Patrick S.; Marais, Eloise A.; Zhu, Lei; Yu, Karen; Miller, Christopher C.; Yantosca, Robert M.; Sulprizio, Melissa P.;

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...

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.

Mathematical approaches for complexity/predictivity trade-offs in complex system models : LDRD final report.

Energy Technology Data Exchange (ETDEWEB)

Goldsby, Michael E.; Mayo, Jackson R.; Bhattacharyya, Arnab (Massachusetts Institute of Technology, Cambridge, MA); Armstrong, Robert C.; Vanderveen, Keith

2008-09-01

The goal of this research was to examine foundational methods, both computational and theoretical, that can improve the veracity of entity-based complex system models and increase confidence in their predictions for emergent behavior. The strategy was to seek insight and guidance from simplified yet realistic models, such as cellular automata and Boolean networks, whose properties can be generalized to production entity-based simulations. We have explored the usefulness of renormalization-group methods for finding reduced models of such idealized complex systems. We have prototyped representative models that are both tractable and relevant to Sandia mission applications, and quantified the effect of computational renormalization on the predictive accuracy of these models, finding good predictivity from renormalized versions of cellular automata and Boolean networks. Furthermore, we have theoretically analyzed the robustness properties of certain Boolean networks, relevant for characterizing organic behavior, and obtained precise mathematical constraints on systems that are robust to failures. In combination, our results provide important guidance for more rigorous construction of entity-based models, which currently are often devised in an ad-hoc manner. Our results can also help in designing complex systems with the goal of predictable behavior, e.g., for cybersecurity.

Towards an Improved Represenation of Reservoirs and Water Management in a Land Surface-Hydrology Model

Science.gov (United States)

Yassin, F.; Anis, M. R.; Razavi, S.; Wheater, H. S.

2017-12-01

Water management through reservoirs, diversions, and irrigation have significantly changed river flow regimes and basin-wide energy and water balance cycles. Failure to represent these effects limits the performance of land surface-hydrology models not only for streamflow prediction but also for the estimation of soil moisture, evapotranspiration, and feedbacks to the atmosphere. Despite recent research to improve the representation of water management in land surface models, there remains a need to develop improved modeling approaches that work in complex and highly regulated basins such as the 406,000 km2 Saskatchewan River Basin (SaskRB). A particular challenge for regional and global application is a lack of local information on reservoir operational management. To this end, we implemented a reservoir operation, water abstraction, and irrigation algorithm in the MESH land surface-hydrology model and tested it over the SaskRB. MESH is Environment Canada's Land Surface-hydrology modeling system that couples Canadian Land Surface Scheme (CLASS) with hydrological routing model. The implemented reservoir algorithm uses an inflow-outflow relationship that accounts for the physical characteristics of reservoirs (e.g., storage-area-elevation relationships) and includes simplified operational characteristics based on local information (e.g., monthly target volume and release under limited, normal, and flood storage zone). The irrigation algorithm uses the difference between actual and potential evapotranspiration to estimate irrigation water demand. This irrigation demand is supplied from the neighboring reservoirs/diversion in the river system. We calibrated the model enabled with the new reservoir and irrigation modules in a multi-objective optimization setting. Results showed that the reservoir and irrigation modules significantly improved the MESH model performance in generating streamflow and evapotranspiration across the SaskRB and that this our approach provides

Using semi-variogram analysis for providing spatially distributed information on soil surface condition for land surface modeling

Science.gov (United States)

Croft, Holly; Anderson, Karen; Kuhn, Nikolaus J.

2010-05-01

the change in soil surface structure during crusting. The laser data were also used to create digital surface models (DSM) of the soil states for visual comparison. This research has shown that aggregate breakdown and soil crusting can be shown quantitatively by a decrease in sill variance (silt soil: 11.67 (control) to 1.08 (after 90 mins rainfall)). Features present within semi-variograms were spatially linked to features at the soil surface, such as soil cracks, tillage lines and areas of deposition. Directional semi-variograms were used to provide a spatially orientated component, where the directional sill variance associated with a soil crack was shown to increase from 7.95 to 19.33. Periodicity within semi-variogram was also shown to quantify the spatial scale of soil cracking networks and potentially surface flowpaths; an average distance between soil cracks of 37 mm closely corresponded to the distance of 38 mm shown in the semi-variogram. The results provide a strong basis for the future retrieval of spatio-temporal variations in soil surface condition. Furthermore, the presence of process-based information on hydrological pathways within semi-variograms may work towards an inclusion of geostatisically-derived information in land surface models and the understanding of complex surface processes at different spatial scales.

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

International Nuclear Information System (INIS)

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

2002-01-01

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

Smart modeling and simulation for complex systems practice and theory

CERN Document Server

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.

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

Directory of Open Access Journals (Sweden)

María Teresa Ramírez-Silva

2014-05-01

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

Universal correlators for multi-arc complex matrix models