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Sample records for ion-interaction pitzer models

  1. Reactive Geochemical Transport Modeling of Concentrated AqueousSolutions: Supplement to TOUGHREACT User's Guide for the PitzerIon-Interaction Model

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Guoxiang; Spycher, Nicolas; Xu, Tianfu; Sonnenthal, Eric; Steefel , Carl

    2006-12-15

    In this report, we present: -- The Pitzer ion-interactiontheory and models -- Input file requirements for using the TOUGHREACTPitzer ion-interaction model and associated databases -- Run-time errormessages -- Verification test cases and application examples. For themain code structure, features, overall solution methods, description ofinput/output files for parameters other than those specific to theimplemented Pitzer model, and error messages, see the TOUGHREACT User'sGuide (Xu et al., 2005). The TOUGHREACT Pitzer version runs on aDEC-alpha architecture CPU, under OSF1 V5.1, with Compaq Digital FortranCompiler. The compiler run-time libraries are required for execution aswell as compilation. The code also runs on Intel Pentium IV andhigher-version CPU-based machines with Compaq Visual Fortran Compiler orIntel Fortran Compiler (integrated with the Microsoft DevelopmentEnvironment). The minimum hardware configuration should include 1 GB RAMand 1 GB (2 GB recommended) of available disk space.

  2. Thermodynamic modeling of naringenin protonation equilibria in NaClO4 aqueous solutions by specific ion interaction theory and Pitzer equations

    Indian Academy of Sciences (India)

    Morteza Jabbari; Rahele Zhiani; Ali Farajtabar

    2015-06-01

    The protonation equilibria for the flavonoid naringenin were studied at 25°C using combined multiwavelength spectroscopic and pH-potentiometric methods as a function of the ionic strength. Over a wide range of ionic strengths, 0.10–3.00 mol dm−3, the investigation was performed in different aqueous solutions of NaClO4 as the background electrolyte. The dependence on ionic strength of protonation constants was modeled by the Brönsted–Guggenheim–Scatchard Specific Ion Interaction Theory (SIT) and Pitzer approaches. Apart from the values of SIT interaction coefficients and Pitzer parameters, the protonation constants at infinite dilution (zero ionic strength) were obtained. On the basis of these results, it was found that Pitzer mode l gives more satisfactory results rather than the SIT method.

  3. Review of the Thermodynamic Properties of Mg(NO3)2(ap), and Their Representation with the Standard and Extended Ion-Interaction (Pitzer) Models at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Rard, J A; Wijesinghe, A M; Wolery, T J

    2004-03-30

    Published thermodynamic data yielding the osmotic coefficients, relative apparent molar enthalpies, and apparent molar heat capacities of Mg(NO{sub 3}){sub 2}(aq) have been collected, recalculated consistently, and critically assessed. The more reliable of these data have been used to evaluate the parameters of the standard three-parameter form of Pitzer's ion-interaction model to higher molalities than previously available, along with the parameters of Archer's four-parameter, extended ion-interaction model, at 298.15 K. Published experimental thermodynamic data were essentially represented equally well by these two models, provided that the exponential coefficient {alpha}{sub 1} of the standard Pitzer model is fixed at the optimum value of {alpha}{sub 1} = 1.55 kg{sup -1/2} x mol{sup -1/2} rather than the traditional value of {alpha}{sub 1} = 2.0 kg{sup -1/2} x mol{sup -1/2} The use of the standard Pitzer model with this modified {alpha}{sub 1} value is recommended for Mg(NO{sub 3}){sub 2}(aq). In addition, an empirical equation is given for the variation of the water activity of a saturated solution with temperature, from 273.54 to 328.20 K, with Mg(NO{sub 3}){sub 2}(aq) x 6H{sub 2}O(s) as the solid phase.

  4. Isopiestic Determination of the Osmotic and Activity Coefficients of Li2SO4(aq) at T = 298.15 and 323.15 K, and Representation with an Extended Ion-interaction (Pitzer) model

    Energy Technology Data Exchange (ETDEWEB)

    Rard, J A; Clegg, S L; Palmer, D A

    2007-01-03

    Isopiestic vapor-pressure measurements were made for Li{sub 2}SO{sub 4}(aq) from 0.1069 to 2.8190 mol {center_dot} kg{sup -1} at 298.15 K, and from 0.1148 to 2.7969 mol {center_dot} kg{sup -1} at 323.15 K, with NaCl(aq) as the reference standard. Published thermodynamic data for this system were reviewed, recalculated for consistency, and critically assessed. The present results and the more reliable published results were used to evaluate the parameters of an extended version of Pitzer's ion-interaction model with an ionic-strength dependent third virial coefficient, as well as those of the standard Pitzer model, for the osmotic and activity coefficients at both temperatures. Published enthalpies of dilution at 298.15 K were also analyzed to yield the parameters of the ion-interaction models for the relative apparent molar enthalpies of dilution. The resulting models at 298.15 K are valid to the saturated solution molality of the thermodynamically stable phase Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr). Solubilities of Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O(cr) at 298.15 K were assessed, and the selected value of m(sat.) = 3.13 {+-} 0.04 mol {center_dot} kg{sup -1} was used to evaluate the thermodynamic solubility product K{sub s}(Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = (2.62 {+-} 0.19) and a CODATA-compatible standard molar Gibbs energy of formation {Delta}{sub f}G{sub m}{sup o} (Li{sub 2}SO{sub 4} {center_dot} H{sub 2}O, cr, 298.15 K) = -(1564.6 {+-} 0.5) kJ {center_dot} mol{sup -1}.

  5. Conversion and optimization of the parameters from an extended form of the ion-interaction model for Ca(NO3)2(aq) and NaNO3(aq) to those of the standard Pitzer model, and an assessment of the accuracy of the parameter temperature representations

    Energy Technology Data Exchange (ETDEWEB)

    Wijesinghe, A M; Rard, J A

    2004-12-21

    The electrolytes Ca(NO{sub 3}){sub 2}(aq) and NaNO{sub 3}(aq) are both extremely soluble but differ in several important respects. Ca(NO{sub 3}){sub 2}(aq) has complex behavior at low ionic strengths and forms several thermodynamically stable and metastable solid phases, whereas NaNO{sub 3}(aq) forms only an anhydrous solid phase. The thermodynamic properties of both have previously been modeled using extended Pitzer ion-interaction models that include higher-order virial terms, in addition to those of the standard Pitzer model. The parameters of the original Pitzer model, however, are often needed for thermodynamic modeling calculations. In this paper we convert the parameters of the extended ion-interaction models for Ca(NO{sub 3}){sub 2}(aq) and NaNO{sub 3}(aq) to the standard Pitzer model using an extension of the methodology previously described by Rard and Wijesinghe [J. Chem. Thermodynamics 35 (2003) 439.473]. In this variant, the exponential coefficient {alpha}{sub 1}{sup P} of Pitzer's model is also optimized to yield the most accurate overall representation of the osmotic coefficients {phi} over the ionic strength and temperature ranges of interest. The optimal values of {alpha}{sub 1}{sup P} = 0.87 kg{sup 1/2} {center_dot} mol{sup -1/2} for Ca(NO{sub 3}){sub 2}(aq) and {alpha}{sub 1}{sup P} = 1.43 kg{sup 1/2} {center_dot} mol{sup -1/2} for NaNO{sub 3}(aq) are smaller than the value {alpha}{sub 1}{sup P} = 2.00 kg{sup 1/2} {center_dot} mol{sup -1/2} normally used for electrolytes of these valence types. In both cases, the accuracy of the osmotic coefficients predicted by the standard Pitzer model was nearly equal to that of the extended Pitzer model up to the solubility limit for T = (298.15 to 423.15) K. This result is consistent with the findings of Rard, Wijesinghe, and Wolery [J. Chem. Eng. Data 49 (2004) 1127-1140] who obtained a substantial improvement in model accuracy for Mg(NO{sub 3}){sub 2}(aq) at T = 298.15 K by optimizing this parameter

  6. Isopiestic Determination of the Osmotic Coefficients of NaNO3 + Eu(NO3)3 + H2O at 298.15 K and Representation with an Extended Ion-Interaction (Pitzer) Model

    Energy Technology Data Exchange (ETDEWEB)

    Peter R. Zalupski; Rocklan McDowell; Simon L. Clegg

    2014-04-01

    Isopiestic vapor pressures were measured at 298.15 K for aqueous NaNO3 + Eu(NO3)3 solutions, using NaCl(aq) as the reference standard. Measurements were made for both binary (single salt) solutions and for ternary solutions of the following NaNO3 ionic strength fractions: 0.05995, 0.08749, 0.16084, 0.27709, and 0.36313 over the water activity range 0.8951 = aw = 0.9832. (These ionic strength fractions correspond to NaNO3 molality fractions 0.27675, 0.36519, 0.53489, 0.69695, and 0.77381, respectively.) The results, and those of other studies for the two pure aqueous solutions, were used to determine the Pitzer model parameters for aqueous Eu(NO3)3 for molalities up to 3 mol kg–1 and the two ternary (mixture) parameters ?Eu,Na = 0.367 ± 0.0035 and ?Eu,Na,NO3 = -0.0743 ± 0.0014. Some deviations of the measurements from the fitted model, of the order of +0.0075 in the osmotic coefficient, were noted for mixtures containing less than about 1 mol kg–1 total NO3–. The use of the mixture parameters in the Pitzer model yields predicted trace activity coefficients of Eu3+ in 1 mol kg–1 aqueous NaNO3 almost a factor of 2 greater than if they are omitted.

  7. Relationships between Pitzer's ion interaction coefficients and ionic parameters of electrolyte solutions

    Institute of Scientific and Technical Information of China (English)

    李国正; 杨杰; 张良苗; 陆文聪; 陈念贻

    2004-01-01

    Pattern recognition methods were used to treat the experimentally measured data of Pitzer's coefficients of 107 electrolytes, to find the relationships between the ionic structural parameters of these electrolytes and Pitzer's coefficients. It is found that these relationships can be approximately expressed as linear equations of four dimensionless numbers, (R+/R- ), (R+ +R-)/Z+ Z- , (Z+/Z- ) and (Rt/Rl), where R+ and R- are the cationic and anionic radii respectively; Z+ and Z- are the cationic and anionic charge numbers respectively, and (Rt/Rl) denotes the nonsphericity of some non-spherical ions. Besides, it is found that the difference of the nuclear magnetic resonance measured rotational relaxation time of water molecules around cations and anions, |△τ|, has good correlation with Pitzer's coefficients. The relationships can be interpreted by the theory of corresponding states of ionic solutions. Based on the relationships, an example of application to some hydrometallurgical process was discussed.

  8. A Potentiometric, Spectrophotometric and Pitzer Ion-Interaction Study of Reaction Equilibria in the Aqueous H+-Al3+, H+-Oxalate and H+-Al3+-Oxalate Systems up to 5 mol*dm-3 NaCl

    Energy Technology Data Exchange (ETDEWEB)

    Boily, Jean F.; Qafoku, Odeta; Felmy, Andrew R.

    2007-12-01

    Aluminium-oxalate complexation was determined in acidic media of aqueous NaCl solutions ranging from 0.1-5.0 mol•dm-3. Complexation in the H+-Al3+ and H+-Oxalate systems was also studied to provide a set of internally consistent thermodynamic data. The ionic strength dependent formation constants describing the stabilities of the Al3+, AlOH2+, Al3(OH)45+, Al13O4(OH)247+, H2L, HL-, L2-, AlL+, AlL2- and AlL33- species (where L is the oxalate ion) was also described using a Pitzer ion interaction model. The derived parameters can be used to predict chemical speciation in the H+-Al3+-Oxalate system in the 0.1-5.0 mol•dm-3 NaCl range.

  9. Application of the Pitzer model for the estimation of activity coefficients of electrolytes in ion selective membranes

    NARCIS (Netherlands)

    Stegen, J.H.G. van der; Weerdenburg, H.; Veen, A.J. van der; Hogendoorn, J.A.; Versteeg, G.F.

    1999-01-01

    The Pitzer model can be applied to predict the mean activity coefficients of salts in aqueous electrolyte solutions as a function of the molality. In this work it is shown that the mean activity coefficients for NaOH and NaCl solutions as predicted by the Pitzer model are in good agreement with expe

  10. Towards a quality-controlled and accessible Pitzer model for seawater and related systems

    Directory of Open Access Journals (Sweden)

    David Turner

    2016-09-01

    Full Text Available We elaborate the need for a quality-controlled chemical speciation model for seawater and related natural waters, work which forms the major focus of SCOR Working Group 145. Model development is based on Pitzer equations for the seawater electrolyte and trace components. These equations can be used to calculate activities of dissolved ions and molecules and, in combination with thermodynamic equilibrium constants, chemical speciation. The major tasks to be addressed are ensuring internal consistency of the Pitzer model parameters (expressing the interactions between pairs and triplets of species, which ultimately determines the calculated activities, assessing uncertainties, and identifying important data gaps that should be addressed by new measurements. It is recognised that natural organic matter plays an important role in many aquatic ecosystems, and options for including this material in a Pitzer-based model are discussed. The process of model development begins with the core components which include the seawater electrolyte and the weak acids controlling pH. This core model can then be expanded by incorporating additional chemical components, changing the standard seawater composition and/or broadening the range of temperature and pressure, without compromising its validity. Seven important areas of application are identified: open ocean acidification; micro-nutrient biogeochemistry and geochemical tracers; micro-nutrient behaviour in laboratory studies; water quality in coastal and estuarine waters; cycling of nutrients and trace metals in pore waters; chemical equilibria in hydrothermal systems; brines and salt lakes.

  11. Geochemical simulation of the formation of brine and salt minerals based on Pitzer model in Caka Salt Lake

    Institute of Scientific and Technical Information of China (English)

    LIU; Xingqi; CAI; Keqin; YU; Shengsong

    2004-01-01

    The geochemical simulation of the formation of brine and salt minerals based on Pitzer model was made in Caka Salt Lake. The evolution of the mixed surface-water and the mineral sequences were calculated and compared with the hydrochemical compositions of the brine and the salt minerals of the deposit in Caka Salt Lake. The results show that the formation temperature of the lake is between 0℃ and 5℃, which is well identical with other studies. The mixing of salt-karst water with the surface waters, neglected by the former researchers, is very important to the formation of the lake, indicating that the initial waters resulting in the formation of the lake are multi-source. It is the first time to use Pitzer model in China for making geochemical simulation of the formation and evolution of inland salt lake and satisfactory results have been achieved.

  12. Thermodynamic study of the ternary mixed electrolyte (NaCl + NiCl{sub 2} + H{sub 2}O) system: Application of Pitzer model with higher-order electrostatic effects

    Energy Technology Data Exchange (ETDEWEB)

    Ghalami-Choobar, Bahram, E-mail: B-Ghalami@guilan.ac.i [Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 19141, Rasht (Iran, Islamic Republic of)

    2011-06-15

    Research highlights: The thermodynamic properties of the ternary mixed electrolyte system (NaCl + NiCl{sub 2} + H{sub 2}O), by including the effects of higher-order electrostatic terms, are reported. The new self made ion selective electrodes have been used to determine the thermodynamic properties. The emf measurements have been performed on the entire range of total ionic strengths from 0.001 to 4.0 mol kg{sup -1}. The Pitzer model has been used to the thermodynamic properties correlation by including the effects of higher-order electrostatic terms. - Abstract: In this work, the thermodynamic properties of the ternary mixed electrolyte system (NaCl + NiCl{sub 2} + H{sub 2}O), using the potentiometric method, are reported. The potentiometric measurements were carried out on the galvanic cell without liquid junction of the type: Na-ISE/NaCl (m{sub 1}), NiCl{sub 2} (m{sub 2}), H{sub 2}O/Ag-AgCl over total ionic strengths from (0.001 to 4.000) mol {center_dot} kg{sup -1}. A different series of the salt molality ratios r(r=m{sub NaCl}/m{sub NiCl{sub 2}}=2.5,5.0,7.5,10.0) and pure NaCl were used for the measurement at T = 298.2 K. The results obtained were interpreted by using Pitzer ion-interaction model. The Pitzer mixing parameters have been evaluated for the system by including the effects of higher-order electrostatic terms. The Pitzer model is satisfactory and adequate for the description of our aqueous system. Furthermore, the parameters obtained with the Pitzer model were used to calculate the values of the mean activity coefficients of NiCl{sub 2}, the osmotic coefficients, solvent activity and the excess Gibbs free energy for the whole series of the mixed electrolyte system that was studied.

  13. Pitzer ion-interaction parameters for Fe(II) and Fe(III) in the quinary {l_brace}Na + K + Mg + Cl + SO{sub 4} + H{sub 2}O{r_brace} system at T=298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Christov, Christomir E-mail: hhristov@chem.ucsd.edu

    2004-03-01

    This paper describes a chemical model that calculates (solid + liquid) equilibria in the {l_brace}m{sub 1}FeCl{sub 2} + m{sub 2}FeCl{sub 3}{r_brace}(aq), {l_brace}m{sub 1}FeSO{sub 4} + m{sub 2}Fe{sub 2}(SO{sub 4}){sub 3}{r_brace}(aq), {l_brace}m{sub 1}NaCl + m{sub 2}FeCl{sub 3}{r_brace}(aq), {l_brace}m{sub 1}Na{sub 2}SO{sub 4} + m{sub 2}FeSO{sub 4}{r_brace}(aq), {l_brace}m{sub 1}NaCl + m{sub 2}FeCl{sub 2}{r_brace}(aq), {l_brace}m{sub 1}KCl + m{sub 2}FeCl{sub 3}{r_brace}(aq), {l_brace}m{sub 1}K{sub 2}SO{sub 4} + m{sub 2}Fe{sub 2}(SO{sub 4}){sub 3}{r_brace}(aq), {l_brace}m{sub 1}KCl + m{sub 2}FeCl{sub 2}{r_brace}(aq), {l_brace}m{sub 1}K{sub 2}SO{sub 4} + m{sub 2}FeSO{sub 4}{r_brace}(aq), and {l_brace}m{sub 1}MgCl{sub 2} + m{sub 2}FeCl{sub 2}{r_brace}(aq) systems, where m denotes molality at T=298.15 K. The Pitzer ion-interaction model has been used for thermodynamic analysis of the experimental activity data in binary FeCl{sub 2}(aq) and FeCl{sub 3}(aq) solutions, and ternary solubility data, presented in the literature. The thermodynamic functions needed (binary and ternary parameters of ionic interaction, thermodynamic solubility products) have been calculated and the theoretical solubility isotherms have been plotted. The mixed solution model parameters {l_brace}{theta}(MN) and {psi}(MNX){r_brace} have been chosen on the basis of the compositions of saturated ternary solutions and data on the pure water solubility of the K{sub 2}SO{sub 4} {center_dot} FeSO{sub 4} {center_dot} 6H{sub 2}O double salt. The standard chemical potentials of four ferrous {l_brace}FeCl{sub 2} {center_dot} 4H{sub 2}O, Na{sub 2}SO{sub 4} {center_dot} FeSO{sub 4} {center_dot} 4H{sub 2}O, K{sub 2}SO{sub 4} {center_dot} FeSO{sub 4} {center_dot} 6H{sub 2}O, and MgCl{sub 2} {center_dot} FeCl{sub 2} {center_dot} 8H{sub 2}O{r_brace} and three ferric {l_brace}FeCl{sub 3} {center_dot} 6H{sub 2}O, 2KCl {center_dot} FeCl{sub 3} {center_dot} H{sub 2}O, and 2K{sub 2}SO{sub 4} {center_dot} Fe{sub 2}(SO

  14. MODEL PSEUDOPOTENTIAL OF THE ELECTRON - NEGATIVE ION INTERACTION

    Directory of Open Access Journals (Sweden)

    Yu.Rudavskii

    2003-01-01

    Full Text Available Generalization of the Anderson model to describe the states of electronegative impurities in liquid-metal alloys is the main aim of the present paper. The effects of the random inner field on the charge impurity states is accounted for selfconsistently. Qualitative and quantitative estimation of hamiltonian parameters has been carried out. The limits of the proposed model applicability to a description of real systems are considered. Especially, the case of the oxygen impurity in liquid sodium is studied. The modelling of the proper electron-ionic interaction potential is the main goal of the paper. The parameters of the proposed pseudopotential are analyzed in detail. The comparison with other model potentials have been carried out. Resistivity of liquid sodium containing the oxygen impurities is calculated with utilizing the form-factor of the proposed model potential. Dependence of the resistivity on impurity concentration and on the charge states is received.

  15. Thermodynamic Phase And Chemical Equilibrium At 0-110 C For The H+-K+-Na+-Cl--H2O System Up To 16 Molal And The HNO3-H2O System Up To 20 Molal Using An Association-Based Pitzer Model Compatible With ASPEN Plus

    Energy Technology Data Exchange (ETDEWEB)

    Nichols,T.T.; Taylor,D.D.

    2003-09-26

    A status is presented of the parameterization during FY2003 of an association-based Pitzer model to simulate chemical and phase equilibria of acid-chloride-nitrate-mercury aqueous electrolyte systems at 0-100 C within the industry-standard process simulator, ASPEN Plus. Compatibility with ASPEN Plus requires that the Pitzer model used be limited to the third virial coefficient and have the values of b and a1 as originally proposed by Pitzer. Two aqueous models for 0-110 C at atmospheric pressure were parameterized in FY03. The model for the aqueous H+-K+-Na+-Cl- system is applicable for 0-16 molal, and the HNO3-H2O for 0-20 molal. An association-based Pitzer activity coefficient model is combined with Henry's law to predict activity/osmotic coefficient and VLE. The chloride model also predicts KCl and NaCl solubility, while the nitric acid model has the unique capability of predicting extent of dissociation with an average absolute deviation of 1.43%. The association-based approach presented here extends the utility of the molality-based Pitzer model past 6 molal to predict activity/osmotic coefficients up to 16-20 molal. The association-based approach offers the additional benefits of predicting extent of dissociation and of allowing the Pitzer model to be fully utilized in commercial simulators, such as ASPEN Plus, that require accounting for association to implement Henry's law. The Pitzer models presented here provide the chemical process simulation engineer with a superior alternative to the Electrolyte NRTL model that can easily be used in ASPEN Plus.

  16. Thermodynamic Phase And Chemical Equilibrium At 0-110°C For The H+-K+-Na+-Cl--H2O System Up To 16 Molal And The HNO3-H2O System Up To 20 Molal Using An Association-Based Pitzer Model Compatible With ASPEN Plus

    Energy Technology Data Exchange (ETDEWEB)

    Todd T. Nichols; Dean D. Taylor

    2003-09-01

    A status is presented of the parameterization during FY2003 of an association-based Pitzer model to simulate chemical and phase equilibria of acid-chloride-nitrate-mercury aqueous electrolyte systems at 0-100° C within the industry-standard process simulator, ASPEN Plus. Compatibility with ASPEN Plus requires that the Pitzer model used be limited to the third virial coefficient and have the values of b and a1 as originally proposed by Pitzer. Two aqueous models for 0-110° C at atmospheric pressure were parameterized in FY03. The model for the aqueous H+-K+-Na+-Cl- system is applicable for 0-16 molal, and the HNO3-H2O for 0-20 molal. An association-based Pitzer activity coefficient model is combined with Henry.s law to predict activity/osmotic coefficient and VLE. The chloride model also predicts KCl and NaCl solubility, while the nitric acid model has the unique capability of predicting extent of dissociation with an average absolute deviation of 1.43%. The association-based approach presented here extends the utility of the molality-based Pitzer model past 6 molal to predict activity/osmotic coefficients up to 16-20 molal. The association-based approach offers the additional benefits of predicting extent of dissociation and of allowing the Pitzer model to be fully utilized in commercial simulators, such as ASPEN Plus, that require accounting for association to implement Henry’s law. The Pitzer models presented here provide the chemical process simulation engineer with a superior alternative to the Electrolyte NRTL model that can easily be used in ASPEN Plus.

  17. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    Science.gov (United States)

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  18. NaOH-NaAl(OH)4-H2O溶液体系渗透系数的测定及离子作用模型%Determination of Osmotic Coefficients and Representation with Ion-interaction Model for NaOH-NaAl (OH) 4-H2O System at 303.15 K

    Institute of Scientific and Technical Information of China (English)

    宋婷; 刘士军; 肖刘萍; 陈启元

    2012-01-01

    用等压法测定了在303.15 K时总碱质量摩尔浓度mNaOH(T)[mNaOH+mNaAl(OH)4]从0.61 mol/kg到5.72mol/kg,苛性比αK[ mNaOH(T) /mNaAl( OH)4]从1.98到7.04的NaOH-NaAl( OH)4-H2O溶液体系的等压平衡浓度和渗透系数,并得到该溶液体系的水活度.用Pitzer模型对实验结果进行了参数化研究,拟合求得了离子相互作用参数.用Pitzer模型计算的渗透系数值与实验结果一致.用获得的参数计算了NaOH和NaAl( OH)4在NaOH-NaAl(OH)4-H2O溶液体系中的活度系数,其值随总碱质量摩尔浓度的增加呈增加的趋势.%The isopiestic equilibrium molalities and the osmotic coefficients for the NaOH-NaAl(OH)4-H2O system were measured using isopiestic method. At 303. 15 K with the total alkli molality[mNa0H(T)= mNa0H + mNaAi(OH)4] from 0. 61 mol/kg to 5.72 mol/kg and molar ratio of Na2O to Al2O3(αK) [mNa0H(T)/mNiA1(0H)4] from 1. 98 to 7. 04. The experimental data were represented by the Pitzer model. The Pitzer ion interaction parameters were evaluated from experimental data using multiple regression. The measured data of osmotic coefficients are in reasonable agreements with those calculated by the model. The activity coefficients of NaOH and NaAl (OH) 4 in the system were calculated from the ion interaction model parameterized, and the values increased with the total alkli molality increasing. These studies are useful to improve the thermodynamic model for sodium aluminate solutions systems and sodium aluminosilicate solutions systems.

  19. NaOH-Na2H2SiO4-H2O体系渗透系数的等压法测定及离子作用模型%Isopiestic Determination of Osmotic Coefficients and Representation with Ion-interaction Model for NaOH-Na2H2SiO4-H2O System

    Institute of Scientific and Technical Information of China (English)

    肖刘萍; 刘士军; 宋婷; 陈启元

    2011-01-01

    The isopiestic molalities have been measured for the system NaOH-Na2H2SiO4-H20 by isopi- estic method in the ionic strength ranges from 0.5695 to 6.4775 mol·kg-1 and modulus (mole ratio of SiO2 to Na20) range from 0.1461 to 0.3158 at 313.15 K, and the osmotic coefficients and water activities have been calculated from the measurements. The experimental data have been represented by the Pitzer model of osmotic coefficient. The Pitzer ion interaction parameters were evaluated from experimental data using multiple regression. The experimental data of osmotic coefficients measured and calculated by using the Pitzer model are in reasonable agreements. It is shown that the Pitzer model can describe the system's thermody- namic properties well. The mean activity coefficients of NaOH and Na2H2SiO4 were also calculated for the NaOH-NaEH2SiO4-H2O system, and these calculations establish their variations with ionic strength and modulus. The mean activity coefficients of NaOH were compared with those calculated from Mckay-Perring equation, and it was pointed out that the application scope of Mckay-Perring equation for NaOH- NaEH2SiO4-H2O system.%采用等压法测定了313.15K下NaOH-Na2H2SiO4-H2O体系在0.5695~6.4775mol·kg-1的离子强度范围及0.1461~0.3158的模数(SiO2与Na2O的物质的量比)范围内的等压平衡浓度,计算了该混合体系的渗透系数和水活度.用Pitzer离子相互作用模型对实验结果进行了参数化研究,拟合求取了Pitzer离子相互作用参数.用Pitzer模型计算的渗透系数值与实验结果一致,说明该模型能较好的描述NaOH—Na2H2SiO4-H2O体系的热力学性质.用Pitzer模型计算得到了该体系的各组分平均活度系数随离子强度及模数的变化规律,并与Mckay—Perring方程计算得到的NaOH的平均活度系数进行了比较,指出Mckay—Perring方程的适用性.

  20. Delineating ion-ion interactions by electrostatic modeling for predicting rhizotoxicity of metal mixtures to lettuce Lactuca sativa.

    Science.gov (United States)

    Le, T T Yen; Wang, Peng; Vijver, Martina G; Kinraide, Thomas B; Hendriks, A Jan; Peijnenburg, Willie J G M

    2014-09-01

    Effects of ion-ion interactions on metal toxicity to lettuce Lactuca sativa were studied based on the electrical potential at the plasma membrane surface (ψ0 ). Surface interactions at the proximate outside of the membrane influenced ion activities at the plasma membrane surface ({M(n+)}0). At a given free Cu(2+) activity in the bulk medium ({Cu(2+)}b), additions of Na(+), K(+), Ca(2+), and Mg(2+) resulted in substantial decreases in {Cu(2+)}0. Additions of Zn(2+) led to declines in {Cu(2+)}0, but Cu(2+) and Ag(+) at the exposure levels tested had negligible effects on the plasma membrane surface activity of each other. Metal toxicity was expressed by the {M(n+)}0 -based strength coefficient, indicating a decrease of toxicity in the order: Ag(+)  > Cu(2+)  > Zn(2+). Adsorbed Na(+), K(+), Ca(2+), and Mg(2+) had significant and dose-dependent effects on Cu(2+) toxicity in terms of osmolarity. Internal interactions between Cu(2+) and Zn(2+) and between Cu(2+) and Ag(+) were modeled by expanding the strength coefficients in concentration addition and response multiplication models. These extended models consistently indicated that Zn(2+) significantly alleviated Cu(2+) toxicity. According to the extended concentration addition model, Ag(+) significantly enhanced Cu(2+) toxicity whereas Cu(2+) reduced Ag(+) toxicity. By contrast, the response multiplication model predicted insignificant effects of adsorbed Cu(2+) and Ag(+) on the toxicity of each other. These interactions were interpreted using ψ0, demonstrating its influence on metal toxicity.

  1. Physical Properties Models for Simulation of Processes to Treat INEEL Tank Farm Waste: Thermodynamic Equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, T.T.; Taylor, D.D.

    2002-07-18

    A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed.

  2. Physical Properties Models for Simulation of Processes to Treat INEEL Tank Farm Waste: Thermodynamic Equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, Todd Travis; Taylor, Dean Dalton

    2002-07-01

    A status is presented of the development during FY2002 of a database for physical properties models for the simulation of the treatment of Sodium-Bearing Waste (SBW) at the Idaho National Engineering and Environmental Laboratory. An activity coefficient model is needed for concentrated, aqueous, multi-electrolyte solutions that can be used by process design practitioners. Reasonable first-order estimates of activity coefficients in the relevant media are needed rather than an incremental improvement in theoretical approaches which are not usable by practitioners. A comparison of the Electrolyte Non-Random Two-Liquid (ENRTL) and Pitzer ion-interaction models for the thermodynamic representation of SBW is presented. It is concluded that Pitzer's model is superior to ENRTL in modeling treatment processes for SBW. The applicability of the Pitzer treatment to high concentrations of pertinent species and to the determination of solubilities and chemical equilibria is addressed. Alternate values of Pitzer parameters for HCl, H2SO4, and HNO3 are proposed, applicable up to 16m, and 12m, respectively. Partial validation of the implementation of Pitzer's treatment within the commercial process simulator ASPEN Plus was performed.

  3. A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

    Science.gov (United States)

    Plummer, L.N.; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

    1988-01-01

    The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

  4. Modeling reactive geochemical transport of concentrated aqueous solutions in variably saturated media

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin

    2004-01-28

    Concentrated aqueous solutions (CAS) have unique thermodynamic and physical properties. Chemical components in CAS are incompletely dissociated, especially those containing divalent or polyvalent ions. The problem is further complicated by the interaction between CAS flow processes and the naturally heterogeneous sediments. As the CAS migrates through the porous media, the composition may be altered subject to fluid-rock interactions. To effectively model reactive transport of CAS, we must take into account ion-interaction. A combination of the Pitzer ion-interaction and the ion-association model would be an appropriate way to deal with multiple-component systems if the Pitzer' parameters and thermodynamic data of dissolved components and the related minerals are available. To quantify the complicated coupling of CAS flow and transport, as well as the involved chemical reactions in natural and engineered systems, we have substantially extended an existing reactive biogeochemical transport code, BIO-CORE{sup 2D}{copyright}, by incorporating a comprehensive Pitzer ion-interaction model. In the present paper, the model, and two test cases against measured data were briefly introduced. Finally we present an application to simulate a laboratory column experiment studying the leakage of the high alkaline waste fluid stored in Hanford (a site of the U.S. Department of Energy, located in Washington State, USA). With the Pitzer ion-interaction ionic activity model, our simulation captures measured pH evolution. The simulation indicates that all the reactions controlling the pH evolution, including cation exchanges, mineral precipitation and dissolution, are coupled.

  5. Small-angle fragmentation of carbon ions at 0.6 GeV/n: a comparison with models of ion-ion interactions

    Directory of Open Access Journals (Sweden)

    Krutenkova A.P.

    2015-01-01

    Full Text Available Momentum distributions of hydrogen and helium isotopes from 12C fragmentation at 3.5° were measured at 0.6 GeV/nucleon in the FRAGM experiment at ITEP TWA heavy ion accelerator. The fragments were selected by correlated time of flight and dE/dx measurements with a magnetic spectrometer with scintillation counters. The main attention was drawn to the high momentum region where the fragment velocity exceeds the velocity of the projectile nucleus. The momentum spectra of fragments span the region of the fragmentation peak as well as the cumulative region. The differential cross sections cover six orders of magnitude. The distributions measured are compared to the predictions of three ion-ion interaction models: BC, QMD and LAQGSM03.03. The kinetic energy spectra of fragments in the projectile rest frame have an exponential shape with two temperatures, being defined by their slope parameters.

  6. Specific ion interactions with aromatic rings in aqueous solutions: Comparison of molecular dynamics simulations with a thermodynamic solute partitioning model and Raman spectroscopy

    Science.gov (United States)

    Vincent, Jordan C.; Matt, Sarah M.; Rankin, Blake M.; D'Auria, Raffaella; Freites, J. Alfredo; Ben-Amotz, Dor; Tobias, Douglas J.

    2015-10-01

    Specific ion interactions of KF, and the Na+ salts of SO42-, F-, Cl-, NO3-, I-, and ClO4- with benzene in aqueous solutions were investigated using molecular dynamics simulations and compared with experimental Raman multivariate curve resolution (Raman-MCR) and thermodynamic results. Good agreement is found with the hydration-shell partition coefficients of salts obtained from the thermodynamic analysis and of halogen anions obtained from the Raman-MCR spectra of benzene and pyridine. Larger discrepancies between the simulation and thermodynamic cation partitioning results point to the influence of counter-ion interaction on cation partitioning.

  7. Aqueous Binary Lanthanide(III) Nitrate Ln(NO3)3 Electrolytes Revisited: Extended Pitzer and Bromley Treatments

    Energy Technology Data Exchange (ETDEWEB)

    Chatterjee, Sayandev; Campbell, Emily L.; Neiner, Doinita; Pence, Natasha; Robinson, Troy; Levitskaia, Tatiana G.

    2015-09-11

    To date, only limited thermodynamic models describing activity coefficients of the aqueous solutions of lanthanide ions are available. This work expands the existing experimental osmotic coefficient data obtained by classical isopiestic technique for the aqueous binary trivalent lanthanide nitrate Ln(NO3)3 solutions using a combination of water activity and vapor pressure osmometry measurements. The combined osmotic coefficient database for each aqueous lanthanide nitrate at 25°C, consisting of literature available data as well as data obtained in this work, was used to test the validity of Pitzer and Bromley thermodynamic models for the accurate prediction of mean molal activity coefficients of the Ln(NO3)3 solutions in wide concentration ranges. The new and improved Pitzer and Bromley parameters were calculated. It was established that the Ln(NO3)3 activity coefficients in the solutions with ionic strength up to 12 mol kg-1 can be estimated by both Pitzer and single-parameter Bromley models, even though the latter provides for more accurate prediction, particularly in the lower ionic strength regime (up to 6 mol kg-1). On the other hand for the concentrated solutions, the extended three-parameter Bromley model can be employed to predict the Ln(NO3)3 activity coefficients with remarkable accuracy. The accuracy of the extended Bromley model in predicting the activity coefficients was greater than ~95% and ~90% for all solutions with the ionic strength up to 12 mol kg-1 and and 20 mol kg-1, respectively. This is the first time that the activity coefficients for concentrated lanthanide solutions have been predicted with such a remarkable accuracy.

  8. Derivation of Pitzer Interaction Parameters for an Aqueous Species Pair of Sodium and Iron(II)-Citrate Complex

    Science.gov (United States)

    Jang, J. H.; Nemer, M.

    2015-12-01

    The U.S. DOE Waste Isolation Pilot Plant (WIPP) is a deep underground repository for the permanent disposal of transuranic (TRU) radioactive waste. The WIPP is located in the Permian Delaware Basin near Carlsbad, New Mexico, U.S.A. The TRU waste includes, but is not limited to, iron-based alloys and the complexing agent, citric acid. Iron is also present from the steel used in the waste containers. The objective of this analysis is to derive the Pitzer activity coefficients for the pair of Na+ and FeCit- complex to expand current WIPP thermodynamic database. An aqueous model for the dissolution of Fe(OH)2(s) in a Na3Cit solution was fitted to the experimentally measured solubility data. The aqueous model consists of several chemical reactions and related Pitzer interaction parameters. Specifically, Pitzer interaction parameters for the Na+ and FeCit- pair (β(0), β(1), and Cφ) plus the stability constant for species of FeCit- were fitted to the experimental data. Anoxic gloveboxes were used to keep the oxygen level low (<1 ppm) throughout the experiments due to redox sensitivity. EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations, packaged in EQ3/6 v.8.0a, calculates the aqueous speciation and saturation index using an aqueous model addressed in EQ3/6's database. The saturation index indicates how far the system is from equilibrium with respect to the solid of interest. Thus, the smaller the sum of squared saturation indices that the aqueous model calculates for the given number of experiments, the more closely the model attributes equilibrium to each individual experiment with respect to the solid of interest. The calculation of aqueous speciation and saturation indices was repeated by adjusting stability constant of FeCit-, β(0), β(1), and Cφ in the database until the values are found that make the sum of squared saturation indices the smallest for the given number of experiments. Results will be presented at the time of

  9. Thermodynamic model for the solubility of BaSeO{sub 4}(cr) in the aqueous Ba{sup 2+}-SeO{sub 4}{sup 2-}-Na{sup +}-H{sup +}-OH{sup -}-H{sub 2}O system. Extending to high selenate concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat [Rai Enviro-Chem, LLC, Yachats, OR (United States); Felmy, Andrew R. [Pacific Northwest National Laboratory, Richland, WA (United States); Kitamura, Akira; Yoshikawa, Hideki; Doi, Reisuke; Yoshida, Yasushi [Japan Atomic Energy Agency, Tokai-mura (Japan); Moore, Dean A.

    2014-11-01

    The aqueous solubility of BaSeO{sub 4}(cr) was studied at 23 ± 2 C as a function of Na{sub 2}SeO{sub 4} concentrations (0.0001 to 4.1 mol kg{sup -1}) and equilibration periods (3 to 596 d). The equilibrium, approached from both the under- and over-saturation directions, in this system was reached rather rapidly (≤ 3d). The SIT and Pitzer's ion-interaction models were used to interpret these data and the predictions based on both of these models agreed closely with the experimental data. Thermodynamic analyses of the data show that BaSeO{sub 4}(cr) is the solubility-controlling phase for Na{sub 2}SeO{sub 4} concentrations < 0.59 mol kg{sup -1}. The log{sub 10}K{sup 0} value for the BaSeO{sub 4}(cr) solubility product (BaSeO{sub 4}(cr) ↔ Ba{sup 2+} + SeO{sub 4}{sup 2-}) calculated by the SIT and Pitzer models were very similar (-7.32 ± 0.07 with Pitzer and -7.25 ± 0.11 with SIT). Although the BaSeO{sub 4}(cr) solubility product and Ba concentrations as a function of Na{sub 2}SeO{sub 4} concentrations predicted by both the SIT and Pitzer models are similar, the models required different sets of fitting parameters. For examples, (1) interpretations using the SIT model required the inclusion of Ba(SeO{sub 4}){sub 2}{sup 2-} species with log{sub 10}K{sup 0} = 3.44 ± 0.12 for the reaction (Ba{sup 2+} + 2SeO{sub 4}{sup 2-} ↔ Ba(SeO{sub 4}){sub 2}{sup 2-}), whereas these species are not needed for Pitzer model, and (2) at Na{sub 2}SeO{sub 4} concentrations > 0.59 mol kg{sup -1} it was also possible to calculate the value for log{sub 10}K{sup 0} for the solubility product of a proposed double salt (Na{sub 2}Ba(SeO{sub 4}){sub 2}(s) ↔ 2Na{sup +} + Ba{sup 2+} + 2SeO{sub 4}{sup 2-}) which for the SIT model is -(8.70 ± 0.29) whereas for the Pitzer model it is -(9.19 ± 0.19). The ion-interaction/ion-association parameters hitherto unavailable for both the SIT and Pitzer models required to fit these extensive data extending to as high ionic strengths as 12.3 mol

  10. Thermodynamics of formation of double salts M{sub 2}SO{sub 4} {center_dot} M{sup '}SO{sub 4} {center_dot} 6H{sub 2}O and M{sub 2}SeO{sub 4} {center_dot} M{sup '}SeO{sub 4} {center_dot} 6H{sub 2}O where M denotes Rb, or Cs and M{sup '} denote Co, Ni, or Zn[Pitzer model; Solubility diagram; Rubidium, and cesium sulfate and selenate; Cobalt, nickel, and zinc sulfate and selenate; M2SO4{center_dot}M'SO4{center_dot}6H2O- and M2SeO4{center_dot}M'SeO4{center_dot}nH2O-double salts; Gibbs free energy

    Energy Technology Data Exchange (ETDEWEB)

    Christov, Christomir. E-mail: hhristov@chem.ucsd.edu

    2003-11-01

    This paper describes a chemical model that calculates (solid + liquid) equilibria in the (m{sub 1}Rb{sub 2}SO{sub 4} + m{sub 2}CoSO{sub 4})(aq), (m{sub 1}Rb{sub 2}SeO{sub 4} + m{sub 2}CoSeO{sub 4})(aq), (m{sub 1}Rb{sub 2}SO{sub 4} + m{sub 2}NiSO{sub 4})(aq), (m{sub 1}Rb{sub 2}SO{sub 4} + m{sub 2}ZnSO{sub 4})(aq), (m{sub 1}Rb{sub 2}SeO{sub 4} + m{sub 2}ZnSeO{sub 4})(aq), (m{sub 1}Cs{sub 2}SO{sub 4} + m{sub 2}CoSO{sub 4})(aq), (m{sub 1}Cs{sub 2}SeO{sub 4} + m{sub 2}CoSeO{sub 4})(aq), (m{sub 1}Cs{sub 2}SO{sub 4} + m{sub 2}NiSO{sub 4})(aq), (m{sub 1}Cs{sub 2}SeO{sub 4} + m{sub 2}NiSeO{sub 4})(aq), (m{sub 1}Cs{sub 2}SO{sub 4} + m{sub 2}ZnSO{sub 4})(aq), and (m{sub 1}Cs{sub 2}SeO{sub 4} + m{sub 2}ZnSeO{sub 4})(aq) systems, where m denotes molality at the temperature T=298.15 K. The Pitzer ion-interaction model has been used for thermodynamic analysis of the experimental osmotic and solubility data presented in the literature. The thermodynamic functions needed (binary and ternary parameters of ionic interaction, thermodynamic solubility products) have been calculated and the theoretical solubility isotherm has been plotted. The mixing parameters {l_brace}{theta}(MN) and {psi}(MNX){r_brace} have been chosen on the basis of the compositions of saturated ternary solutions and data on the binary solubility of the sulfate M{sub 2}SO{sub 4}. M{sup '}SO{sub 4} {center_dot} 6H{sub 2}O double salts in water. To validate the mixing solutions model two different approaches have been used in evaluation of the ternary parameters: (I) preserving the same value of the binary mixing {theta}(MN) for the corresponding chloride, bromide, sulfate, and selenate systems with the same cations, and (II) with constant {theta}(MN) value (set equal to -0.05) for the all 11 sulfate and selenate systems. Very good agreement between experimentally determined and model predicted solubilities has been found. Important thermodynamic characteristics (thermodynamic solubility products, standard molar

  11. GMIN: A computerized chemical equilibrium model using a constrained minimization of the Gibbs free energy

    Energy Technology Data Exchange (ETDEWEB)

    Felmy, A.R.

    1990-04-01

    This document is a user's manual and technical reference for the computerized chemical equilibrium model GMIN. GMIN calculates the chemical composition of systems composed of pure solid phases, solid-solution phases, gas phases, adsorbed phases, and the aqueous phase. In the aqueous phase model, the excess solution free energy is modeled by using the equations developed by PITZER and his coworkers, which are valid to high ionic strengths. The Davies equation can also be used. Activity coefficients for nonideal soild-solution phases are calculated using parameters of polynomial expansion in mole fraction of the excess free energy of mixing. The free energy of adsorbed phase species is described by the triple-layer site-binding model. The mathematical algorithm incorporated into GMIN is based upon a constrained minimization of the Gibbs free energy. This algorithm is numerically stable and reliably converges to a free energy minimum. The data base for GMIN contains all standard chemical potentials and Pitzer ion-interaction parameters necessary to model the system Na-K-Ca-Mg-H-Cl-SO{sub 4}-CO{sub 2}-B(OH){sub 4}-H{sub 2}0 at 25{degrees}C.

  12. Modeling brine-rock interactions in an enhanced geothermal systemdeep fractured reservoir at Soultz-Sous-Forets (France): a joint approachusing two geochemical codes: frachem and toughreact

    Energy Technology Data Exchange (ETDEWEB)

    Andre, Laurent; Spycher, Nicolas; Xu, Tianfu; Vuataz,Francois-D.; Pruess, Karsten.

    2006-12-31

    The modeling of coupled thermal, hydrological, and chemical (THC) processes in geothermal systems is complicated by reservoir conditions such as high temperatures, elevated pressures and sometimes the high salinity of the formation fluid. Coupled THC models have been developed and applied to the study of enhanced geothermal systems (EGS) to forecast the long-term evolution of reservoir properties and to determine how fluid circulation within a fractured reservoir can modify its rock properties. In this study, two simulators, FRACHEM and TOUGHREACT, specifically developed to investigate EGS, were applied to model the same geothermal reservoir and to forecast reservoir evolution using their respective thermodynamic and kinetic input data. First, we report the specifics of each of these two codes regarding the calculation of activity coefficients, equilibrium constants and mineral reaction rates. Comparisons of simulation results are then made for a Soultz-type geothermal fluid (ionic strength {approx}1.8 molal), with a recent (unreleased) version of TOUGHREACT using either an extended Debye-Hueckel or Pitzer model for calculating activity coefficients, and FRACHEM using the Pitzer model as well. Despite somewhat different calculation approaches and methodologies, we observe a reasonably good agreement for most of the investigated factors. Differences in the calculation schemes typically produce less difference in model outputs than differences in input thermodynamic and kinetic data, with model results being particularly sensitive to differences in ion-interaction parameters for activity coefficient models. Differences in input thermodynamic equilibrium constants, activity coefficients, and kinetics data yield differences in calculated pH and in predicted mineral precipitation behavior and reservoir-porosity evolution. When numerically cooling a Soultz-type geothermal fluid from 200 C (initially equilibrated with calcite at pH 4.9) to 20 C and suppressing mineral

  13. A Combined Thermodynamic and Kinetic Model for Barite Prediction at Oil Reservoir Conditions

    DEFF Research Database (Denmark)

    Zhen Wu, Bi Yun

    of the literature (PhD Study 1). The reviewed dataset was used as starting point for geochemical speciation modelling and applied to predict the stability of sulphate minerals in North Sea oil field brines. Second, for modelling of high salinity solutions using the Pitzer ion interaction approach, the temperature......In marine environments, barite (BaSO4) is a key proxy that has been used for understanding the biological and chemical evolution of oceans and for tracking the origin of fluids. In the oil industry, barite scale can clog pipelines and pores in the reservoirs, reducing oil yield. The goal...... of this research was to develop a model, based on thermodynamics and kinetics, for predicting barite precipitation rates in saline waters at the pressures and temperatures of oil bearing reservoirs, using the geochemical modelling code PHREEQC. This task is complicated by the conditions where traditional methods...

  14. An aqueous thermodynamic model for the Pb 2+-Na +-K +-Ca 2+-Mg 2+-H +-Cl --SO 42--H 2O system to high concentration: application to WIPP brines

    Science.gov (United States)

    Felmy, Andrew R.; Onishi, Lisa M.; Foster, Nancy S.; Rustad, James R.; Rai, Dhanpat; Mason, Marvin J.

    2000-11-01

    The development of an aqueous thermodynamic model for the Pb 2+-Na +-K +-Ca 2+-Mg 2+-Cl --SO 42--H 2O system is presented, which is valid to high ionic strengths at 25°C. The model is based on the equations of Pitzer and has been parameterized from existing solubility, osmotic, electromotive force (emf), and spectroscopic data. To accurately represent the aqueous thermodynamics of Pb 2+ in concentrated chloride containing solutions required the inclusion of four Pb chloride species (i.e., PbCl +, PbCl 2(aq), PbCl 3-, and PbCl 42-) along with the necessary Pitzer ion interaction parameters for these species with the major electrolyte ions. The reliability of the final equilibrium model is tested against experimental solubility data on PbCl 2(c) and PbSO 4(c) in high ionic strength Waste Isolation Pilot Plant (WIPP) brines obtained as part of this study. On an overall basis the model accurately predicted the aqueous speciation, based on comparisons with our UV-Vis spectroscopy measurements, as well as the observed solubility. The model also proved satisfactory in predicting the observed solid phase assemblages, with the possible exception of those found in solutions high in KCl.

  15. Development of Accurate Chemical Equilibrium Models for Oxalate Species to High Ionic Strength in the System: Na-Ba-Ca-Mn-Sr-Cl-NO3-PO4-SO4-H2O at 25°C

    Energy Technology Data Exchange (ETDEWEB)

    Qafoku, Odeta; Felmy, Andrew R.

    2007-01-01

    The development of an accurate aqueous thermodynamic model is described for oxalate species in the Na-Ba-Ca-Mn-Sr-Cl-NO3-PO4-SO4-H2O system at 25°C. The model is valid to high ionic strength (as high as 10m) and from very acid (10m H2SO4) to neutral and basic conditions. The model is based upon the equations of Pitzer and co-workers. The necessary ion-interaction parameters are determined by comparison with experimental data taken from the literature or determined in this study. The proposed aqueous activity and solubility model is valid for a range of applications from interpretation of studies on mineral dissolution at circumneutral pH to the dissolution of high-level waste tank sludges under acidic conditions.

  16. Triple-ion interactions for the construction of supramolecular capsules

    NARCIS (Netherlands)

    Oshovsky, G.; Reinhoudt, David; Verboom, Willem

    2006-01-01

    A novel type of [2+4] capsules based on triple-ion interactions was obtained. Four monovalent anions (bromide, nitrate, acetate, and tosylate) bring together two tetrakis(pyridiniummethyl)tetramethyl cavitands by pyridinium−anion−pyridinium interactions. ESI-MS experiments have confirmed the capsule

  17. Thermal and volumetric properties of complex aqueous electrolyte solutions using the Pitzer formalism - The PhreeSCALE code

    Science.gov (United States)

    Lach, Adeline; Boulahya, Faïza; André, Laurent; Lassin, Arnault; Azaroual, Mohamed; Serin, Jean-Paul; Cézac, Pierre

    2016-07-01

    The thermal and volumetric properties of complex aqueous solutions are described according to the Pitzer equation, explicitly taking into account the speciation in the aqueous solutions. The thermal properties are the apparent relative molar enthalpy (Lϕ) and the apparent molar heat capacity (Cp,ϕ). The volumetric property is the apparent molar volume (Vϕ). Equations describing these properties are obtained from the temperature or pressure derivatives of the excess Gibbs energy and make it possible to calculate the dilution enthalpy (∆HD), the heat capacity (cp) and the density (ρ) of aqueous solutions up to high concentrations. Their implementation in PHREEQC V.3 (Parkhurst and Appelo, 2013) is described and has led to a new numerical tool, called PhreeSCALE. It was tested first, using a set of parameters (specific interaction parameters and standard properties) from the literature for two binary systems (Na2SO4-H2O and MgSO4-H2O), for the quaternary K-Na-Cl-SO4 system (heat capacity only) and for the Na-K-Ca-Mg-Cl-SO4-HCO3 system (density only). The results obtained with PhreeSCALE are in agreement with the literature data when the same standard solution heat capacity (Cp0) and volume (V0) values are used. For further applications of this improved computation tool, these standard solution properties were calculated independently, using the Helgeson-Kirkham-Flowers (HKF) equations. By using this kind of approach, most of the Pitzer interaction parameters coming from literature become obsolete since they are not coherent with the standard properties calculated according to the HKF formalism. Consequently a new set of interaction parameters must be determined. This approach was successfully applied to the Na2SO4-H2O and MgSO4-H2O binary systems, providing a new set of optimized interaction parameters, consistent with the standard solution properties derived from the HKF equations.

  18. Neutralization Of Multiply Charged Rydberg Ions Interacting With Solid Surfaces Under The Grazing Incidence Geometry

    Science.gov (United States)

    Majkic, M. D.; Nedeljkovic, N. N.; Galijas, S. M. D.

    2010-07-01

    We elaborated the time-symmetric, two-state vector model to investigate the intermediate stages of the electron capture into the Rydberg states of multiply charged ions interacting with solid surface under the grazing incidence geometry. The neutralization distances for the ions XeZ+ interacting with Al-surface are calculated, for core charges Z ?[5,30]. The corresponding mean neutralization distances are in agreement with the data deduced from the measured kinetic energy gain due to the image acceleration of the ions.

  19. Accurate and self-consistent procedure for determining pH in seawater desalination brines and its manifestation in reverse osmosis modeling.

    Science.gov (United States)

    Nir, Oded; Marvin, Esra; Lahav, Ori

    2014-11-01

    Measuring and modeling pH in concentrated aqueous solutions in an accurate and consistent manner is of paramount importance to many R&D and industrial applications, including RO desalination. Nevertheless, unified definitions and standard procedures have yet to be developed for solutions with ionic strength higher than ∼0.7 M, while implementation of conventional pH determination approaches may lead to significant errors. In this work a systematic yet simple methodology for measuring pH in concentrated solutions (dominated by Na(+)/Cl(-)) was developed and evaluated, with the aim of achieving consistency with the Pitzer ion-interaction approach. Results indicate that the addition of 0.75 M of NaCl to NIST buffers, followed by assigning a new standard pH (calculated based on the Pitzer approach), enabled reducing measured errors to below 0.03 pH units in seawater RO brines (ionic strength up to 2 M). To facilitate its use, the method was developed to be both conceptually and practically analogous to the conventional pH measurement procedure. The method was used to measure the pH of seawater RO retentates obtained at varying recovery ratios. The results matched better the pH values predicted by an accurate RO transport model. Calibrating the model by the measured pH values enabled better boron transport prediction. A Donnan-induced phenomenon, affecting pH in both retentate and permeate streams, was identified and quantified.

  20. l-distributions of the first electron transferred to multiply charged ions interacting with solid surfaces

    Science.gov (United States)

    Mirkovic, M. A.; Nedeljkovic, N. N.

    2008-07-01

    We analyze the angular momentum distributions of the electron transferred into the Rydberg states of multiply charged ions escaping the solid surfaces. The population probabilities are calculated within the framework of two-state-vector model; in the case of large values of the angular momentum quantum numbers l the model takes into account an importance of a wide space region around the projectile trajectory. The reionization of the previously populated states is also taken into account. The corresponding ionization rates are obtained by the appropriate etalon equation method; in the large-l case the radial electronic coordinate rho is treated as variational parameter. The theoretical predictions based on the proposed population-reionization mechanism fit the available beam-foil experimental data; the obtained large-l distributions are also used to elucidate the recent experimental data concerning the multiply charged Rydberg ions interacting with micro-capillary foil.

  1. Solubility measurement and solid-liquid equilibrium model for the ternary system MgBr2 + MgSO4 + H2O at 288.15 K

    Directory of Open Access Journals (Sweden)

    Li Dan

    2014-06-01

    Full Text Available The solubility of magnesium minerals and the refractive index of the ternary system MgBr2 + MgSO4 + H2O at 288.15 K were investigated using an isothermal dissolution method. It was found that there are two invariant points in the phase diagram and the solubility isotherm of this ternary system consists of three branches, corresponding to equilibrium crystallization of Epsomite (MgSO4·7H2O, Eps, hexahydrite (MgSO4·6H2O, Hex and magnesium bromide hexahydrate (MgBr2·6H2O, Mb. Neither solid solutions nor double salts were found. The refractive indices calculated from empirical equation are in good agreement with the experimental data. Combining the results from solubility measurements with the single-salt parameters for MgBr2 and MgSO4, and the mixed ion-interaction parameter θBr,S0(4, the parameter ψMg,Br,S0(4 at 288.15 K was fitted using the Pitzer theory and Harvie-Weare (HW approach. In addition, the average equilibrium constants of the stable equilibrium solids at 288.15 K were obtained by a method using the activity product constant. A chemical model, which combined the Pitzer parameters and the average equilibrium constants, was constructed to calculate the solid + liquid equilibria in the ternary system MgBr2 + MgSO4 + H2O at 288.15 K. The model agreed well with the equilibrium solubility data for the magnesium salts.

  2. Mathematical model for exergy in the system NaCl-H2O

    Directory of Open Access Journals (Sweden)

    Ninković Rozalija R.

    2004-01-01

    Full Text Available In this work mathematical models for the exergy and relative enthalpy of the water solution of sodium-chloride and the pure crystalline sodium-chloride where derived. The environment was defined with the temperature 20 °C, pressure 101,325 kPa and with liquid water and crystalline sodium-chloride, both having at the defined environmental conditions the value of exergy equal zero. The obtained mathematical model is valid in the temperature interval from 0 to 170°C and for the all compositions of solution, until to saturation. The derived mathematical model for the exergy is based on the Pitzer's ion interaction equation which satisfactory represents the dependence of the osmotic coefficient and the mean ionic activity coefficient on the composition of solution. The calculated values of exergy using the mathematical model were compared with the appropriate diagram for the exergy constructed using the table values of activity coefficients, osmotic coefficients and partial molar enthalpies.

  3. Electron Bubbles in Superfluid (3) 3 He-A: Exploring the Quasiparticle-Ion Interaction

    Science.gov (United States)

    Shevtsov, Oleksii; Sauls, J. A.

    2017-06-01

    When an electron is forced into liquid ^3He, it forms an "electron bubble", a heavy ion with radius, R˜eq 1.5 nm, and mass, M˜eq 100 m_3, where m_3 is the mass of a ^3He atom. These negative ions have proven to be powerful local probes of the physical properties of the host quantum fluid, especially the excitation spectra of the superfluid phases. We recently developed a theory for Bogoliubov quasiparticles scattering off electron bubbles embedded in a chiral superfluid that provides a detailed understanding of the spectrum of Weyl Fermions bound to the negative ion, as well as a theory for the forces on moving electron bubbles in superfluid ^3He-A (Shevtsov and Sauls in Phys Rev B 94:064511, 2016). This theory is shown to provide quantitative agreement with measurements reported by the RIKEN group (Ikegami et al. in Science 341(6141):59, 2013) for the drag force and anomalous Hall effect of moving electron bubbles in superfluid ^3He-A. In this report, we discuss the sensitivity of the forces on the moving ion to the effective interaction between normal-state quasiparticles and the ion. We consider models for the quasiparticle-ion (QP-ion) interaction, including the hard-sphere potential, constrained random-phase-shifts, and interactions with short-range repulsion and intermediate-range attraction. Our results show that the transverse force responsible for the anomalous Hall effect is particularly sensitive to the structure of the QP-ion potential and that strong short-range repulsion, captured by the hard-sphere potential, provides an accurate model for computing the forces acting on the moving electron bubble in superfluid 3He-A.

  4. Electron Bubbles in Superfluid ^3 He-A: Exploring the Quasiparticle-Ion Interaction

    Science.gov (United States)

    Shevtsov, Oleksii; Sauls, J. A.

    2016-11-01

    When an electron is forced into liquid ^3 He, it forms an "electron bubble", a heavy ion with radius, R˜eq 1.5 nm, and mass, M˜eq 100 m_3 , where m_3 is the mass of a ^3 He atom. These negative ions have proven to be powerful local probes of the physical properties of the host quantum fluid, especially the excitation spectra of the superfluid phases. We recently developed a theory for Bogoliubov quasiparticles scattering off electron bubbles embedded in a chiral superfluid that provides a detailed understanding of the spectrum of Weyl Fermions bound to the negative ion, as well as a theory for the forces on moving electron bubbles in superfluid ^3 He-A (Shevtsov and Sauls in Phys Rev B 94:064511, 2016). This theory is shown to provide quantitative agreement with measurements reported by the RIKEN group (Ikegami et al. in Science 341(6141):59, 2013) for the drag force and anomalous Hall effect of moving electron bubbles in superfluid ^3 He-A. In this report, we discuss the sensitivity of the forces on the moving ion to the effective interaction between normal-state quasiparticles and the ion. We consider models for the quasiparticle-ion (QP-ion) interaction, including the hard-sphere potential, constrained random-phase-shifts, and interactions with short-range repulsion and intermediate-range attraction. Our results show that the transverse force responsible for the anomalous Hall effect is particularly sensitive to the structure of the QP-ion potential and that strong short-range repulsion, captured by the hard-sphere potential, provides an accurate model for computing the forces acting on the moving electron bubble in superfluid 3 He-A.

  5. Uncovering the Sensitivity of Amide-II Vibration to Peptide-Ion Interactions.

    Science.gov (United States)

    Zhao, Juan; Wang, Jianping

    2016-09-15

    In this work, linear infrared spectroscopy was used to examine the effect of salt on the amide-II mode in a model β-peptide (N-ethylpropionamide, NEPA) in its deuterated form, to reveal the sensitivity of this mode in reporting peptide-ion interactions. In comparison to the case of NEPA in water, the amide-II spectra mainly showed a red-shifted component in four typical saline solutions (NaCl, CaCl2, MgCl2, and AlCl3) examined in this work. Our results suggest that highly populated hydrated ion complexes under high salt concentration conditions destroy the hydration layer of the model peptide and result in mostly a salting-out state of the peptide. Molecular dynamics simulations suggest that the hydrated cation mainly interacts with the peptide backbone on the amide C═O side, whereas the hydrated anion interacts on the amide N-H side. As the amide-II mode is mainly a combination of the C-N stretching and N-H in-plane-bending vibrations, this mode is advantageous in being responsive to ionic interaction from both the C═O and N-H sides. Such a dual sensitivity should be very useful in probing the breaking and/or formation of the interamide hydrogen bond between the C═O and N-H groups, which is a very important interaction involved in the solvation and stabilization, as well as folding/unfolding of proteins.

  6. Cluster observations of trapped ions interacting with magnetosheath mirror modes

    Directory of Open Access Journals (Sweden)

    J. Soucek

    2011-06-01

    Full Text Available Mirror modes are among the most intense low frequency plasma wave phenomena observed in the magnetosheaths of magnetized planets. They appear as large amplitude non-propagating fluctuations in the magnetic field magnitude and plasma density. These structures are widely accepted to represent a non-linear stage of the mirror instability, dominant in plasmas with large ion beta and a significant ion temperature anisotropy T/T>1. It has long been recognized that the mirror instability both in the linear and non-linear stage is a kinetic process and that the behavior of resonant particles at small parallel velocities is crucial for its development and saturation. While the dynamics of the instability and the effect of trapped particles have been studied extensively in theoretical models and numerical simulations, only spurious observations of the trapped ions were published to date. In this work we used data from the Cluster spacecraft to perform the first detailed experimental study of ion velocity distribution associated with mirror mode oscillations. We show a conclusive evidence for the predicted cooling of resonant ions at small parallel velocities and heating of trapped ions at intermediate pitch angles.

  7. Classical Dynamics of Harmonic Generation of the Hydrogen Molecular Ion Interacting with Ultrashort Intense Laser Pulses

    Institute of Scientific and Technical Information of China (English)

    LI Chao-Hong; DUAN Yi-Wu; Wing-Ki Liu; Jian-Min Yuan

    2001-01-01

    Within Born-Oppenheimer approximation, by using the classical trajectory theory, a description for the high order harmonic generation of the hydrogen molecular ion interacting with ultrashort laser pulses has been pre sented. The Coulomb singularities have been remedied by the regularization. The action-angle variables have been used to generate the initial inversion symmetry microcanonical distribution. Within a proper intensity range, a harmonic plateau with only odd harmonics appears. For a larger intensity, because of the existence of chaos, the harmonic spectra become noisier. For a large enough intensity, the ionization takes place and the harmonics disappear. So the chaos causes the noises, the ionization suppresses the harmonic generation, and the onset of the ionization follows the onset of chaos.

  8. Hadron production in relativistic heavy ion interactions and the search for the quark-gluon plasma

    Energy Technology Data Exchange (ETDEWEB)

    Tannenbaum, M.J.

    1989-12-01

    The course starts with an introduction, from the experimentalist's point of view, of the challenge of measuring Relativistic Heavy Ion interactions. A review of some theoretical predictions for the expected signatures of the quark gluon plasma will be made, with a purpose to understand how they relate to quantities which may be experimentally measured. A short exposition of experimental techniques and details is given including charged particles in matter, momentum resolution, kinematics and Lorentz Transformations, calorimetry. Principles of particle identification including magnetic spectrometers, time of flight measurement. Illustrations using the E802 spectrometer and other measured results. Resolution smearing of spectra, and binning effects. Parent to daughter effects in decay, with {pi}{sup 0} {yields} {gamma} {gamma} as an example. The experimental situation from the known data in p -- p collisions and proton-nucleus reactions is reviewed and used as a basis for further discussions. The Cronin Effect'' and the Seagull Effect'' being two arcana worth noting. Then, selected experiments from the BNL and CERN heavy ion programs are discussed in detail. 118 refs., 45 figs.

  9. Nickel (II) Ions Interaction with Polynucleotides and DNA of Different GC Composition

    CERN Document Server

    Bregadze, Vasil G; Melikishvili, Sophie Z; Melikishvili, Zaza G

    2009-01-01

    The goal of the work was to study the role of GC alternative dimmers in the binding of DNA with Ni (II) ions. The method of ultraviolet difference spectroscopy has been applied to investigate Ni (II) ions interactions with DNA extracted from Clostridium perfringens, Mice liver (C3HA line), Calf thymus, Salmon sperm, Herring sperm, E.coli, Micrococcus luteus and polynucleotides Poly (dA-dT)xPoly (dA-dT), Poly (dG)x Poly (dC), Poly (dG-dC)xPoly (dG-dC). It is shown that Ni (II) ions at outer-spherical binding with DNA double helix from the side of the major groove choose more stable dimmers 3^'-C-G-5^' . . 5^'-G-C-3^' and get bound with N7 atoms of both guanines in dimmer forming G-G interstrand crosslink. It directly correlates to the process of forming point defects of Watson-Crick wrong pair type (creation of rare keto-enolic and amino-imino tautomeric forms) and depurinization.

  10. Optimization of affinity capillary electrophoresis for routine investigations of protein-metal ion interactions.

    Science.gov (United States)

    Alhazmi, Hassan A; Deeb, Sami El; Nachbar, Markus; Redweik, Sabine; Albishri, Hassan M; El-Hady, Deia Abd; Wätzig, Hermann

    2015-10-01

    To facilitate the implementation of affinity capillary electrophoresis into routine binding screening studies of proteins with metal ions, method acceleration, transfer and precision improvement were investigated. Affinity capillary electrophoresis was accelerated by using shorter capillaries, employing lower sample concentrations and smaller injection volumes. Intra- and inter-instrument method transfers were investigated considering the temperature setting of the capillary cooling system. For intra-instrument method transfer, similar results were obtained when transferring a method from a long (62 cm) to a short (31 cm) capillary. The analysis time was reduced from 9 to 4 min. In case of inter-instrument method transfer, interaction results showed small variation on the capillary electrophoresis instrument with inefficient capillary cooling system. Binding measurement precision was enhanced by slightly pushing the sample above the beginning of the capillary. Changing the buffer vials after each 30 runs and employing extra flushing after each 60 subsequent runs further enhanced the precision. The use of 0.1 molar ethylenediaminetetraacetic acid in the rinsing solution successfully desorbs the remaining metal ions from the capillary wall. Excellent precision for apparent mobility ratio measurements was achieved for different protein-metal ion interactions (relative standard deviation of 0.16-0.89%, 15 series, 12 runs for each).

  11. Thermodynamic model for the solubility of Ba(SeO{sub 4}, SO{sub 4}) precipitates

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat [Rai Enviro-Chem, LLC, Yachats, OR, (United States); Felmy, Andrew R. [Pacific Northwest National Lab., Richland, WA (United States); Kitamura, Akira; Yoshikawa, Hideki; Doi, Reisuke; Yoshida, Yasushi [Japan Atomic Energy Agency, Tokai-mura (Japan); Moore, Dean A.

    2014-10-01

    The solubility of Ba(SeO{sub 4}, SO{sub 4}) precipitates was determined as a function of the BaSeO{sub 4} mole fractions, ranging from 0.0015 to 0.3830, and time with an equilibration period extending to as long as 302 days. Equilibrium/steady state conditions in this system are reached in ≤ 65 days. Pitzer's ion interaction model was used to calculate solid and aqueous phase activity coefficients. Thermodynamic analyses showed that the data do not satisfy Gibbs-Duhem equation, thereby demonstrating that a single-solid solution phase does not control both the selenate and sulfate concentrations. Our extensive data with log{sub 10} [Ba] ranging from -3.6 to -5.9 mol kg{sup -1}, log{sub 10} [SeO{sub 4}] ranging from -3.6 to -5.2 mol kg{sup -1}, and log{sub 10} [SO{sub 4}] ranging from -4.0 to -5.3 mol kg{sup -1} can be explained with the formation of an ideal BaSeO{sub 4} solid solution phase that controls the selenium concentrations and a slightly disordered/less-crystalline BaSO{sub 4}(s) (log{sub 10} K{sub sp} {sup circle} = -9.5 instead of -10.05 for barite) that controls the sulfate concentrations. In these experiments the BaSO{sub 4} component of the solid solution phase never reaches thermodynamic equilibrium with the aqueous phase. Thermodynamic interpretations of the data show that both the ideal BaSeO{sub 4} solid solution phase and less-crystalline BaSO{sub 4}(s) phase are in equilibrium with each other in the entire range of BaSeO{sub 4} mole fractions investigated in this study.

  12. Ion Association versus Ion Interaction Models in Examining Electrolyte Solutions: Application to Calcium Hydroxide Solubility Equilibrium

    Science.gov (United States)

    Menéndez, M. Isabel; Borge, Javier

    2014-01-01

    The heterogeneous equilibrium of the solubility of calcium hydroxide in water is used to predict both its solubility product from solubility and solubility values from solubility product when inert salts, in any concentration, are present. Accepting the necessity of including activity coefficients to treat the saturated solution of calcium…

  13. Thermodynamic Modeling of Savannah River Evaporators

    Energy Technology Data Exchange (ETDEWEB)

    Weber, C.F.

    2001-08-02

    A thermodynamic model based on the code SOLGASMIX is developed to calculate phase equilibrium in evaporators and related tank wastes at the Savannah River Site (SRS). This model uses the Pitzer method to calculate activity coefficients, and many of the required Pitzer parameters have been determined in the course of this work. Principal chemical species in standard SRS simulant solutions are included, and the temperature range for most parameters has been extended above 100 C. The SOLGASMIX model and calculations using the code Geochemists Workbench are compared to actual solubility data including silicate, aluminate, and aluminosilicate solutions. In addition, SOLGASMIX model calculations are also compared to transient solubility data involving SRS simulant solutions. These comparisons indicate that the SOLGASMIX predictions closely match reliable data over the range of temperature and solution composition expected in the SRS evaporator and related tanks. Predictions using the Geochemists Workbench may be unreliable, due primarily to the use of an inaccurate activity coefficient model.

  14. Structure and Property Changes in Self-Assembled Lubricin Layers Induced by Calcium Ion Interactions.

    Science.gov (United States)

    Greene, George W; Thapa, Rajiv; Holt, Stephen A; Wang, Xiaoen; Garvey, Christopher J; Tabor, Rico F

    2017-03-14

    Lubricin (LUB) is a "mucin-like" glycoprotein found in synovial fluids and coating the cartilage surfaces of articular joints, which is now generally accepted as one of the body's primary boundary lubricants and antiadhesive agents. LUB's superior lubrication and antiadhesion are believed to derive from its unique interfacial properties by which LUB molecules adhere to surfaces (and biomolecules, such as hyaluronic acid and collagen) through discrete interactions localized to its two terminal end domains. These regionally specific interactions lead to self-assembly behavior and the formation of a well-ordered "telechelic" polymer brush structure on most substrates. Despite its importance to biological lubrication, detailed knowledge on the LUB's self-assembled brush structure is insufficient and derived mostly from indirect and circumstantial evidence. Neutron reflectometry (NR) was used to directly probe the self-assembled LUB layers, confirming the polymer brush architecture and resolving the degree of hydration and level of surface coverage. While attempting to improve the LUB contrast in the NR measurements, the LUB layers were exposed to a 20 mM solution of CaCl2, which resulted in a significant change in the polymer brush structural parameters consisting of a partial denaturation of the surface-binding end-domain regions, partial dehydration of the internal mucin-domain "loop", and collapse of the outer mucin-domain surface region. A series of atomic force microscopy measurements investigating the LUB layer surface morphology, mechanical properties, and adhesion forces in phosphate-buffered saline and CaCl2 solutions reveal that the structural changes induced by calcium ion interactions also significantly alter key properties, which may have implications to LUB's efficacy as a boundary lubricant and wear protector in the presence of elevated calcium ion concentrations.

  15. Modelling of the reactive transport for rock salt-brine in geological repository systems based on improved thermodynamic database (Invited)

    Science.gov (United States)

    Müller, W.; Alkan, H.; Xie, M.; Moog, H.; Sonnenthal, E. L.

    2009-12-01

    for both Pitzer ion-interaction parameters and thermodynamic equilibrium constants. The reliability of the parameters is as important as the accuracy of the modelling tool. For this purpose the project THEREDA (www.thereda.de)was set up. The project aims at a comprehensive and internally consistent thermodynamic reference database for geochemical modelling of near and far-field processes occurring in repositories for radioactive wastes in various host rock formations. In the framework of the project all data necessary to perform thermodynamic equilibrium calculations for elevated temperature in the system of oceanic salts are under revision, and it is expected that related data will be available for download by 2010-03. In this paper the geochemical issues that can play an essential role for the transport of radioactive contaminants within and around waste repositories are discussed. Some generic calculations are given to illustrate the geochemical interactions and their probable effects on the transport properties around HLW emplacements and on CO2 generating and/or containing repository systems.

  16. Polymer-Ion Interaction Weakens the Strain-Rate Dependence of Extension-Induced Crystallization for Poly(ethylene oxide).

    Science.gov (United States)

    Hu, Tingting; Tian, Nan; Ali, Sarmad; Wang, Zhen; Chang, Jiarui; Huang, Ningdong; Li, Liangbin

    2016-03-01

    The crystallization of poly(ethylene oxide) (PEO)-sodium iodine (NaI) composites is investigated by differential scanning calorimetry (DSC), extensional rheology, and in situ small-angle X-ray scattering (SAXS) with the aim of demonstrating versatile roles played by polymer-ion interactions. In the isothermal quiescent crystallization process, a decrease in the crystal growth rate is observed for PEO-NaI and is attributed to slow chain movement caused by the coordination between cations and polymer. In situ SAXS on extensional flow-induced crystallization (FIC) exhibits enhanced kinetics and orientation for both PEO and PEO-NaI with increasing strain rate. However, an overall weaker strain-rate dependence of FIC is observed for PEO-NaI, which can be interpreted as a synergistic consequence of promoted nucleation under flow and impeded crystal growth by polymer-ion interaction. A possible microscopic mechanism is proposed to account for the experimental observation based on the formation of transient cross-linking points in PEO-NaI and their influence on the entanglement network of polymer under various flow fields. The disclosed strain-rate dependence and various ion effects on the behavior of PEO-salt composites contribute to a comprehensive understanding of polymer-ion solid polyelectrolytes.

  17. The elliptic flow of neutral transverse energy in heavy ion interactions at SPS energies

    Energy Technology Data Exchange (ETDEWEB)

    Saturnini, Pierre; Abreu, M.C.; Alessandro, B.; Alexa, C.; Arnaldi, R.; Astruc, J.; Atayan, M.; Baglin, C.; Baldit, A.; Bedjidian, M.; Bellaiche, F.; Beole, S.; Boldea, V.; Bordalo, P.; Bussiere, A.; Capelli, L.; Caponi, V.; Casagrande, L.; Castor, J.; Chambon, T.; Chaurand, B.; Chevrot, I.; Cheynis, B.; Chiavassa, E.; Cicalo, C.; Comets, M.P.; Constans, N.; Constantinescu, S.; Cruz, J.; De Falco, A.; De Marco, N.; Dellacasa, G.; Devaux, A.; Dita, S.; Drapier, O.; Ducroux, L.; Espagnon, B.; Fargeix, J.; Filippov, S.N.; Fleuret, F.; Force, P.; Gallio, M.; Gavrilov, Y.K.; Gerschel, C.; Giubellino, P.; Golubeva, M.B.; Gonin, M.; Grigorian, A.A.; Grossiord, J.Y.; Guber, F.F.; Guichard, A.; Gulkanyan, H.; Hakobyan, R.; Haroutunian, R.; Idzik, M.; Jouan, D.; Karavitcheva, T.L.; Kluberg, L.; Kurepin, A.B.; Le Bornec, Y.; Lourenco, C.; Macciotta, P.; Mac Cormick, M.; Marzari-Chiesa, A.; Masera, M.; Masoni, A.; Mehrabyan, S.; Monteno, M.; Mourgues, S.; Musso, A.; Ohlsson-Malek, F.; Petiau, P.; Piccotti, A.; Pizzi, J.R.; Prado da Silva, W.L.; Puddu, G.; Quintans, C.; Racca, C.; Ramello, L.; Ramos, S.; Rato-Mendes, P.; Riccati, L.; Romana, A.; Ropotar, I.; Scomparin, E.; Serci, S.; Shaboyan, R.; Silva, S.; Sitta, M.; Soave, C.; Sonderegger, P.; Tarrago, X.; Topilskaya, N.S.; Usai, G.L.; Vercellin, E.; Villatte, L.; Willis, N

    1999-12-27

    The threshold effect in the J/{psi} suppression seen in the NA50 data in lead on lead interactions at the CERN SPS can't be taken into account by conventional models. Other candidate models use a phase transition, and therefore let suppose that the thermodynamic variables are defined everywhere that is the so-called thermalization. The in-plane elliptic flow, which has been proposed in order to probe the thermalization at these beam energies, is found to be actually present in lead on lead interactions at 158A GeV/c, but can't be observed in sulphur on sulphur at 200A GeV/c in the NA38 data.

  18. Formation and decay of the Rydberg states of multiply charged ions interacting with solid surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Mirkovic, M A; Nedeljkovic, N N; Bozanic, D K, E-mail: gmirkomarko@sezampro.rs

    2010-11-01

    Processes of formation and decay of the Rydberg states of multiply charged ions escaping solid surfaces with intermediate velocities (v {approx} 1 a.u.) represent complex quantum events that require a detailed quantum description. We have developed a two-state vector model for the population process, with the functions {Psi}{sub 1} and {Psi}{sub 2} for definition of the state of a single active electron. The electron exchange between the solid and the moving ion is described by a mixed flux through a plane positioned between them. For the low values of the angular momentum quantum numbers l the radial electronic coordinate {rho} can be neglected, whereas for the large-l values a wide space region around the projectile trajectory was taken into account. The reionization of the previously populated states is considered as a decay of the wave function {Psi}{sub 2}. The corresponding decay rates are obtained by an appropriate etalon equation method: in the large-l case the radial electronic coordinate {rho} is treated as a variational parameter. The theoretical predictions based on that population-reionization mechanism are compared with the available beam-foil experimental data, as well as the experimental data obtained in the interaction of multiply charged ions with micro-capillary foil. Generally, the model reproduces the experimentally observed non-linear trend of the l distributions from l = 0 to l{sub max} = n - 1.

  19. Neutralization distances of Ar^Z+ Rydberg ions interacting with solid surfaces

    Science.gov (United States)

    Majkic, M. D.; Nedeljkovic, N. N.; Galijas, S. M. D.

    2008-07-01

    We apply the recently developed time-symmetrized, two-state vector model to investigate the intermediate stages of the electron capture into the Rydberg states of multiply charged Ar^Z+ ions (core charge Z >> 1, principal quantum number n_A >> 1) escaping Al-solid surface at low velocity. The simple analytical formulae derived for the corresponding neutralization rates enable us to analyze the neutralization distances for the low-l Rydberg states (n_A,l_A,m_A), for different charge states Z of the ion. It is found that the inclusion of core polarization significantly reduces the neutralization distances. The neutralization distances for the highest Rydberg levels that can be populated in the vicinity of solid surface are in agreement with the data deduced from experiments in which the kinetic energy gain due to the image acceleration of the ions is measured.

  20. Understanding the role of ion interactions in soluble salt flotation with alkylammonium and alkylsulfate collectors.

    Science.gov (United States)

    Ozdemir, Orhan; Du, Hao; Karakashev, Stoyan I; Nguyen, Anh V; Celik, M S; Miller, Jan D

    2011-03-15

    There is anecdotal evidence for the significant effects of salt ions on the flotation separation of minerals using process water of high salt content. Examples include flotation of soluble salt minerals such as potash, trona and borax in brine solutions using alkylammonium and alkylsulfate collectors such as dodecylamine hydrochloride and sodium dodecylsulfate. Although some of the effects are expected, some do not seem to be encompassed by classical theories of colloid science. Several experimental and modeling techniques for determining solution viscosity, surface tension, bubble-particle attachment time, contact angle, and molecular dynamics simulation have been used to provide further information on air-solution and solid-solution interfacial phenomena, especially with respect to the interfacial water structure due to the presence of dissolved ions. In addition atomic force microscopy, and sum frequency generation vibrational spectroscopy have been used to provide further information on surface states. These studies indicate that the ion specificity effect is the most significant factor influencing flotation in brine solutions.

  1. Chronic kidney disease of unknown etiology and the effect of multiple-ion interactions.

    Science.gov (United States)

    Dharma-Wardana, M W C

    2017-09-01

    High incidence of chronic kidney disease of unknown etiology (CKDU) prevalent in many countries (e.g., Sri Lanka, equatorial America) is reviewed in the context of recent experimental work and using our understanding of the hydration of ions and proteins. Qualitative considerations based on Hofmeister-type action of these ions, as well as quantitative electrochemical models for the Gibbs free energy change for ionpair formation, are used to explain why (1) fluoride and water hardness due to magnesium ions (but not due to calcium ions) and similarly (2) cadmium ions in the presence of suitable pairing ions can be expected to be more nephrotoxic, while arsenite in the presence of fluoride and hardness may be expected to be less nephrotoxic. No synergy of arsenic with calcium hardness is found. The analysis is applied to a variety of ionic species that may be found in typical water sources to predict their likely combined electrochemical action. These results clarify the origins of chronic kidney disease that has reached epidemic proportions in the North Central Province of Sri Lanka as being most likely due to the joint presence of fluoride and magnesium ions in drinking water. The conclusion is further strengthened by a study of the dietary load of Cd and other toxins in the affected regions and in the healthy regions where the dietary toxin loads and lifestyles are similar, and found to be safe especially when the mitigating effects of micronutrient ionic forms of Zn, Se, as well as corrections for bioavailability are taken into account. The resulting etiological picture is consistent with the views of most workers in the field who have suspected that fluoride and other ions found in the hard water stagnant in shallow household wells were the major causative factors of the disease. Similar incidence of CKDu found in other hot tropical climates is likely to have similar origins.

  2. Energy dissipation of highly charged ions interacting with solid surfaces; Energieeintrag langsamer hochgeladener Ionen in Festkoerperoberflaechen

    Energy Technology Data Exchange (ETDEWEB)

    Kost, D.

    2006-07-01

    values. In addition, the experimental results are compared with computer simulations based on the extended dynamical over-the-barrier model. From these calculations, the ratio of deposited potential energy that is transformed into kinetic energy before deposition due to the image charge acceleration can be maintained. (orig.)

  3. Information entropy of a time-dependent three-level trapped ion interacting with a laser field

    Science.gov (United States)

    Abdel-Aty, Mahmoud

    2005-10-01

    Trapped and laser-cooled ions are increasingly used for a variety of modern high-precision experiments, frequency standard applications and quantum information processing. Therefore, in this communication we present a comprehensive analysis of the pattern of information entropy arising in the time evolution of an ion interacting with a laser field. A general analytic approach is proposed for a three-level trapped-ion system in the presence of the time-dependent couplings. By working out an exact analytic solution, we conclusively analyse the general properties of the von Neumann entropy and quantum information entropy. It is shown that the information entropy is affected strongly by the time-dependent coupling and exhibits long time periodic oscillations. This feature attributed to the fact that in the time-dependent region Rabi oscillation is time dependent. Using parameters corresponding to a specific three-level ionic system, a single beryllium ion in a RF-(Paul) trap, we obtain illustrative examples of some novel aspects of this system in the dynamical evolution. Our results establish an explicit relation between the exact information entropy and the entanglement between the multi-level ion and the laser field. We show that different nonclassical effects arise in the dynamics of the ionic population inversion, depending on the initial states of the vibrational motion/field and on the values of Lamb-Dicke parameter η.

  4. Metal-ion interactions with sugars. The crystal structure and FTIR study of an SrCl2-fructose complex.

    Science.gov (United States)

    Guo, Jianyu; Zhang, Xiangmin

    2004-06-01

    The single-crystal structure of SrCl2 x 2C6H12O6 x 3H2O was determined with Mr = 572.88, a = 16.252, b = 7.941(2), c = 10.751(3) angstroms, beta = 127.652(4) degrees, V = 1098.5(6) angstroms3, C2, Z = 2, mu = 0.71073 angstroms and R = 0.0296 for 1998 observed reflections. The fructose moiety of the complex exists as a beta-d-pyranose. The strontium atom is surrounded by eight oxygen atoms, which are arranged in symmetry-related pairs that are derived from four sugar and two water molecules. Three nonvicinal hydroxyl groups of fructose are involved in strontium binding. All the hydroxyl groups and water molecules are involved in forming an extensive hydrogen-bond network. The Sr-fructose complex is isostructural with the Ca-fructose complex, and the crystal structures and FTIR spectra of the two complexes are compared in this article. The O-H, C-O, and C-O-H vibrations are shifted, and the relative intensities changed in the complexes IR spectra, which indicate sugar metalation. By studying the metal-binding properties of fructose, it is hoped that such would aid in the understanding of the structural chemistry of metal ions interacting with saccharides, as an actual biological system, and thereby aid in the interpretation of some particular biological processes.

  5. Chemical Modeling of Nesquehonite Solubility in Li + Na + K + NH4 + Mg + CI + H2O System with a Speclatlon-based Approach

    Institute of Scientific and Technical Information of China (English)

    王道广; 李志宝

    2012-01-01

    A chemical model,based on Pitzer activity coefficient model,is developed with a speciation approach to describe the solubility and chemistry of nesquehonite in concentrated chloride solutions.The chemical equilibrium constants for nesquehonite and aqueous species,i.e.0 3 MgCO,3 MgHCO,and MgOH +,are precisely calculated as a function of temperature according to the Van't Hoff equation by use of standard Gibbs free energy,standard formation enthalpy and heat capacity.The most recent solubility data are regressed to obtain new Pitzer parameters with good agreement.The predictive ability of the new model is improved significantly in comparison with previous models.The behavior of speciation chemistry for nesquehonite in various chloride media is explained through this modeling work on the basis of the 2 3 Mg /CO bearing species distribution,activity coefficient and pH changes.

  6. Electro-osmosis over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions

    Science.gov (United States)

    Ghosh, Uddipta; Chakraborty, Suman

    2016-06-01

    In this study, we attempt to bring out a generalized formulation for electro-osmotic flows over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions. To this end, we start with modified electro-chemical potential of the individual species and subsequently use it to derive modified Nernst-Planck equation accounting for the ionic fluxes generated because of the presence of non-electrostatic potential. We establish what we refer to as the Poisson-Helmholtz-Nernst-Planck equations, coupled with the Navier-Stokes equations, to describe the complete transport process. Our analysis shows that the presence of non-electrostatic interactions between the ions results in an excess body force on the fluid, and modifies the osmotic pressure as well, which has hitherto remained unexplored. We further apply our analysis to a simple geometry, in an effort to work out the Smoluchowski slip velocity for thin electrical double layer limits. To this end, we employ singular perturbation and develop a general framework for the asymptotic analysis. Our calculations reveal that the final expression for slip velocity remains the same as that without accounting for non-electrostatic interactions. However, the presence of non-electrostatic interactions along with ion specificity can significantly change the quantitative behavior of Smoluchowski slip velocity. We subsequently demonstrate that the presence of non-electrostatic interactions may significantly alter the effective interfacial potential, also termed as the "Zeta potential." Our analysis can potentially act as a guide towards the prediction and possibly quantitative determination of the implications associated with the existence of non-electrostatic potential, in an electrokinetic transport process.

  7. Silkworm eggs: An ideal model for studying the biological effects of low energy Ar{sup +} ion interaction in animals

    Energy Technology Data Exchange (ETDEWEB)

    Ling Lin; Liu Xuelan [School of Life Sciences, Anhui Agricultural University, Hefei 230031 (China); Xu Jiaping, E-mail: jiapingxu@163.com [School of Life Sciences, Anhui Agricultural University, Hefei 230031 (China); You Zhengying; Zhou Jingbo [School of Life Sciences, Anhui Agricultural University, Hefei 230031 (China)

    2011-09-15

    Highlights: {yields} Low energy Ar{sup +} ion beam interactions with silkworm eggs. {yields} Ion beam bombardment as a novel method for gene transfer in silkworm. {yields} Provide evidence for studying the mechanisms of ion beam interaction in animals. - Abstract: The object of the current work was to study low energy Ar{sup +} ion beam interactions with silkworm eggs and thus provide further understanding of the mechanisms involved in ion bombardment-induced direct gene transfer into silkworm eggs. In this paper, using low-energy Ar{sup +} ion beam bombardment combined with piggyBac transposon, we developed a novel method to induce gene transfer in silkworm. Using bombardment conditions optimized for egg-incubation (25 keV with ion fluences of 800 x 2.6 x 10{sup 15} ions/cm{sup 2} in dry state under vacuum), vector pBac{l_brace}3 x P3-EGFPaf{r_brace} and helper plasmid pHA3pig were successfully transferred into the silkworm eggs. Our results obtained from by PCR assay and genomic Southern blotting analysis of the G1 generations provide evidence that low-energy ion beam can generate some craters that play a role in acting as pathways of exogenous DNA molecules into silkworm eggs.

  8. Silkworm eggs: An ideal model for studying the biological effects of low energy Ar + ion interaction in animals

    Science.gov (United States)

    Ling, Lin; Liu, Xuelan; Xu, Jiaping; You, Zhengying; Zhou, Jingbo

    2011-09-01

    The object of the current work was to study low energy Ar + ion beam interactions with silkworm eggs and thus provide further understanding of the mechanisms involved in ion bombardment-induced direct gene transfer into silkworm eggs. In this paper, using low-energy Ar + ion beam bombardment combined with piggyBac transposon, we developed a novel method to induce gene transfer in silkworm. Using bombardment conditions optimized for egg-incubation (25 keV with ion fluences of 800 × 2.6 × 10 15 ions/cm 2 in dry state under vacuum), vector pBac{3 × P3-EGFPaf} and helper plasmid pHA3pig were successfully transferred into the silkworm eggs. Our results obtained from by PCR assay and genomic Southern blotting analysis of the G1 generations provide evidence that low-energy ion beam can generate some craters that play a role in acting as pathways of exogenous DNA molecules into silkworm eggs.

  9. Measurement and modeling of osmotic coefficients of binary mixtures (alcohol + 1,3-dimethylpyridinium methylsulfate) at T = 323.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, Elena [Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal); Calvar, Noelia, E-mail: noecs@uvigo.e [Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal); Dominguez, Angeles [Advanced Separation Processes Group, Departamento de Ingenieria Quimica, Universidad de Vigo, 36310 Vigo (Spain); Macedo, Eugenia A. [Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Quimica, Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto (Portugal)

    2011-06-15

    Research highlights: The osmotic coefficients of binary mixtures (alcohol + ionic liquid) were determined. The measurements were carried out with a vapor pressure osmometer at 323.15 K. The Pitzer-Archer, and the MNRTL models were used to correlate the experimental data. Mean molal activity coefficients and excess Gibbs free energies were calculated. - Abstract: Measurement of osmotic coefficients of binary mixtures containing several primary and secondary alcohols (1-propanol, 2-propanol, 1-butanol, 2-butanol, and 1-pentanol) and the pyridinium-based ionic liquid 1,3-dimethylpyridinium methylsulfate were performed at T = 323.15 K using the vapor pressure osmometry technique, and from experimental data, vapor pressure, and activity coefficients were determined. The extended Pitzer model modified by Archer, and the NRTL model modified by Jaretun and Aly (MNRTL) were used to correlate the experimental osmotic coefficients, obtaining standard deviations lower than 0.017 and 0.054, respectively. From the parameters obtained with the extended Pitzer model modified by Archer, the mean molal activity coefficients and the excess Gibbs free energy for the studied binary mixtures were calculated. The effect of the cation is studied comparing the experimental results with those obtained for the ionic liquid 1,3-dimethylimidazolium methylsulfate.

  10. Determination and modelling of osmotic coefficients and vapour pressures of binary systems 1- and 2-propanol with C{sub n}MimNTf{sub 2} ionic liquids (n = 2, 3, and 4) at T = 323.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Calvar, Noelia [LSRE - Laboratory of Separation and Reaction Engineering, Associate Laboratory, LSRE/LCM, Department of Chemical Engineering, Faculty of Engineering, Rua Dr. Roberto Frias s/n, Porto 4200-465 (Portugal); Gomez, Elena; Dominguez, Angeles [Advanced Separation Processes Group, Department of Chemical Engineering, University of Vigo, 36310 Vigo (Spain); Macedo, Eugenia A., E-mail: eamacedo@fe.up.pt [LSRE - Laboratory of Separation and Reaction Engineering, Associate Laboratory, LSRE/LCM, Department of Chemical Engineering, Faculty of Engineering, Rua Dr. Roberto Frias s/n, Porto 4200-465 (Portugal)

    2011-08-15

    Highlights: > Osmotic coefficients of 1- and 2-propanol with C{sub n}MimNTf{sub 2} (n = 2, 3, and 4) are determined. > Experimental data were correlated with extended Pitzer model of Archer and MNRTL. > Mean molal activity coefficients and excess Gibbs free energies were calculated. > Effect of the anion is studied comparing these results with literature. - Abstract: The osmotic and activity coefficients and vapour pressures of binary mixtures containing 1-propanol, or 2-propanol and imidazolium-based ionic liquids with bis(trifluoromethylsulfonyl)imide as anion (1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, C{sub 2}MimNTf{sub 2}, 1-methyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide, C{sub 3}MimNTf{sub 2}, and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, C{sub 4}MimNTf{sub 2}) were determined at T = 323.15 K using the vapour pressure osmometry technique. The experimental osmotic coefficients were correlated using the extended Pitzer model modified by Archer and the MNRTL model, obtaining standard deviations lower than 0.033 and 0.064, respectively. The mean molal activity coefficients and the excess Gibbs free energy for the mixtures studied were calculated from the parameters of the extended Pitzer model modified by Archer. Besides the effect of the alkyl-chain of the cation, the effect of the anion can be assessed comparing the experimental results with those previously obtained for imidazolium ionic liquids with sulphate anions.

  11. The hydrophilicity vs. ion interaction selectivity plot revisited: The effect of mobile phase pH and buffer concentration on hydrophilic interaction liquid chromatography selectivity behavior.

    Science.gov (United States)

    Iverson, Chad D; Gu, Xinyun; Lucy, Charles A

    2016-08-05

    This work systematically investigates the selectivity changes on many HILIC phases from w(w)pH 3.7-6.8, at 5 and 25mM buffer concentrations. Hydrophilicity (kcytosine/kuracil) vs. ion interaction (kBTMA/kuracil) selectivity plots developed by Ibrahim et al. (J. Chromatogr. A 1260 (2012) 126-131) are used to investigate the effect of mobile phase changes on the selectivity of 18 HILIC columns from various classes. "Selectivity change plots" focus on the change in hydrophilicity and ion interaction that the columns exhibit upon changing mobile phase conditions. In general, the selectivity behavior of most HILIC columns is dominated by silanol activity. Minimal changes in selectivity are observed upon changing pH between w(w)pH 5 and 6.8. However, a reduction in ionic interaction is observed when the buffer concentration is increased at w(w)pH≥5.0 due to ionic shielding. Reduction of the w(w)pH to<5.0 results in decreasing cation exchange activity due to silanol protonation. Under all eluent conditions, the majority of phases show little change in their hydrophilicity.

  12. Geochemical Modeling of Evaporation Processes on Mars: Insight From the Sedimentary Record at Meridiani Planum

    Science.gov (United States)

    Tosca, N. J.; McLennan, S. M.

    2004-12-01

    The Opportunity rover's analysis of an impure evaporite component present in the Martian sedimentary record reveals a unique geochemical system. The evaporation of basaltic weathering fluids is a process which is rare on Earth, but is likely to have played a major role in the formation of sedimentary rocks at Meridiani Planum. Adequately modeling the evaporation processes in this system must involve adding additional components to current thermodynamic models, namely Fe(II) and Fe(III). The goals of this study are to: (1) develop a thermodynamic database suitable for modeling evaporation of basaltic weathering fluids in the Meridiani system and (2) to apply the model to experimental fluid data obtained in our laboratory from weathering synthetic Martian basalt, which will allow for the testing of hypotheses related to the geochemical evolution of the Meridiani site. The evaporation of these fluids is simulated using an expanded version of the Harvie-Moller-Weare model which employs Pitzer's ion interaction approach in calculating activity coefficients in high ionic strength solutions. This model has been expanded using recent data to include Fe(II) and Fe(III). Although a full set of experimentally-derived data allowing the inclusion of Fe(III) into such models is not yet available, an adequate set of interaction parameters was built, based on viable assumptions and substitutions using analog data (e.g., Al3+, Ga3+, Cr3+). The accuracy of the thermodynamic model in predicting Fe(II) and Fe(III) activities in a multi-component system can be assessed. This is accomplished by comparing calculated Eh values (proportional to aFe2+/aFe3+) to those measured in the field from high ionic strength acid mine waters containing all of the relevant components of the model. The agreement between calculated and observed values suggests that the model calculations are adequate for reaction path calculations. New thermodynamic data for several Fe(II) and/or Fe(III) containing

  13. Study on the Complexation of Molybdenum(Ⅵ) with Iminodi acetic Acid and Ethylenediamine-N,N'-diacetic Acid by Specific Ion Interaction and Debye-H(u)ckel Theories

    Institute of Scientific and Technical Information of China (English)

    MAJLESI Kavosh; REZAIENEJAD Saghar

    2007-01-01

    Complexation of two ligands,iminodiacetic acid and ethylenediamine-N,N'-diacetic acid,with molybdenum(Ⅵ)was studied in aqueous solutions.Molybdenum(Ⅵ) forms a mononuclear complex with the aforementioned ligands of the type MoO3L2-.All measurements have been carried out at 25 °C and different ionic strengths ranging from 0.1 to 1.0 mol·L-1 of NaClO4,with the pH justified to 6.0.Equilibrium concentration products and stoichiometry of the complexes have been determined from a combination of potentiometric and UV spectroscopic measurements.Comparison of the ionic strength effect on these complex formation reactions has been made using a Debye-Hückel type equation and Bronsted-Guggenheim-Scatchard specific ion interaction theory (SIT).Debye-Hückel theory predicted the first order effects on simple electrolyte solutions.Interactions between the reacting species and the ionic medium were taken into account in the SIT model.All of the calculations have been done by the computer program Excel 2000.

  14. Mass-based hygroscopicity parameter interaction model and measurement of atmospheric aerosol water uptake

    Directory of Open Access Journals (Sweden)

    E. Mikhailov

    2013-01-01

    Full Text Available In this study we derive and apply a mass-based hygroscopicity parameter interaction model for efficient description of concentration-dependent water uptake by atmospheric aerosol particles with complex chemical composition. The model approach builds on the single hygroscopicity parameter model of Petters and Kreidenweis (2007. We introduce an observable mass-based hygroscopicity parameter κm which can be deconvoluted into a dilute hygroscopicity parameter (κm0 and additional self- and cross-interaction parameters describing non-ideal solution behavior and concentration dependencies of single- and multi-component systems.

    For reference aerosol samples of sodium chloride and ammonium sulfate, the κm-interaction model (KIM captures the experimentally observed concentration and humidity dependence of the hygroscopicity parameter and is in good agreement with an accurate reference model based on the Pitzer ion-interaction approach (Aerosol Inorganic Model, AIM. Experimental results for pure organic particles (malonic acid, levoglucosan and for mixed organic-inorganic particles (malonic acid – ammonium sulfate are also well reproduced by KIM, taking into account apparent or equilibrium solubilities for stepwise or gradual deliquescence and efflorescence transitions.

    The mixed organic-inorganic particles as well as atmospheric aerosol samples exhibit three distinctly different regimes of hygroscopicity: (I a quasi-eutonic deliquescence & efflorescence regime at low-humidity where substances are just partly dissolved and exist also in a non-dissolved phase, (II a gradual deliquescence & efflorescence regime at intermediate humidity where different solutes undergo gradual dissolution or solidification in the aqueous phase; and (III a dilute regime at high humidity where the solutes are fully dissolved approaching their dilute hygroscopicity.

    For atmospheric aerosol samples

  15. Effect of ion interactions on the IR spectrum of benzenesulfonate ion. Restoration of sulfonate ion symmetry in sodium benzenesulfonate dimer

    Science.gov (United States)

    Shishlov, N. M.; Khursan, S. L.

    2016-11-01

    Literature data concerning the assignment of IR spectra of benzenesulfonate salts that serve as model compounds for aromatic sulfonate-containing ionomers and polyelectrolytes have been analyzed. The structures and IR spectra of free benzenesulfonate ion and its potassium and sodium salts have been calculated in B3LYP/6-311G(d,p) approximation. The bidentate coordination of counter-ions is energetically favorable for isolated ion pairs. In this coordination, the symmetry of sulfonate ion changes noticeably, which manifests itself as strong splitting of calculated vibrational modes of asymmetric stretching vibrations of Ssbnd O bonds, Δνas(SO3) = 154 cm-1 (K) and 180 cm-1 (Na). For sodium benzenesulfonate it is thermodynamically favorable to form a dimer (ΔG° = -37.6 kcal/mol) in which the joint effects of monodentate and bidentate coordinated Na cations result in equalization of Ssbnd O bond lengths and thus a considerable restoration of C3V symmetry of the sulfonate ion. The IR spectrum of the dimer in which Δνas(SO3) splitting is considerably smaller much better matches the experimental spectrum than the spectrum of an isolated ion pair. The major absorption bands in the IR spectrum of sodium benzenesulfonate have been assigned to theoretical vibrational modes of the dimer and, based on visualization of modes, to vibrations of certain bonds in the anion. In particular, the bands at 1200 and 1186 cm-1 have been assigned to νas(SO3), that at 1049 cm-1 to νs(SO3), and those at 628 and 572 cm-1 to δ(oop)s(SO3), and δ(ip)as(SO3), respectively. The strong effect of sulfonate ion environment on the positions of the absorption bands of stretching vibrations of Ssbnd O bonds makes it necessary to obtain data on exact structures of ion clusters for reliable assignment of absorption bands in experimental IR spectra of real sulfonate-containing systems.

  16. Solubility in the ternary system CaSO4 + Na2SO4 + H2O at 298.15 K

    Science.gov (United States)

    Popović, D.; Stupar, G.; Miladinović, J.; Todorović, M.; Zrilić, M.

    2011-12-01

    The solubility in the ternary system, aqueous mixture of CaSO4 and Na2SO4, at T = 298.15 K comprises five different salts: calcium sulfate dihydrate, mirabilite, thenardite, glauberite and labile salt. Using the Extended Pitzer's Ion Interaction model for pure and mixed electrolyte solutions and criteria of phase equilibria, predicted solubility behavior of salts was compared with experimental results from literature. The agreement between calculated and experimental solubilities was excellent in the ionic strength range up to 10.9062 mol kg-1.

  17. Measurement and Modeling of Mean Activity Coefficients of NaCl in an Aqueous Mixed Electrolyte Solution Containing Glycine

    Science.gov (United States)

    Sheikholeslami, Paniz; Dehghani, M. R.; Safahieh, Tina

    2016-08-01

    An electrochemical cell with two ion-selective electrodes (Na+ glass) and (Cl- solid state) was used to measure the mean ionic activity coefficient of NaCl in an aqueous mixture containing NaCl, glycine, and NaNO3 at 308.15 K. The experiments were conducted at fixed molality of NaNO3 (0.1 m) and various molalities of glycine (0-1 m) and NaCl (up to 0.8 m). The experimental data were modeled using a modified version of the Pitzer equation. Finally the activity coefficient ratio of glycine was determined based on the Maxwell equation.

  18. Selenium metabolomics in yeast using complementary reversed-phase/hydrophilic ion interaction (HILIC) liquid chromatography-electrospray hybrid quadrupole trap/Orbitrap mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Arnaudguilhem, C.; Bierla, K.; Ouerdane, L.; Preud' homme, H. [CNRS/UPPA, Laboratoire de Chimie Analytique Bio-inorganique et Environnement, UMR 5254, Helioparc, 2, Av. Pr. Angot, 64053 Pau (France); Yiannikouris, A. [Alltech Inc., 3031 Catnip Hill Pike, Nicholasville, KY (United States); Lobinski, R., E-mail: ryszard.lobinski@univ-pau.fr [CNRS/UPPA, Laboratoire de Chimie Analytique Bio-inorganique et Environnement, UMR 5254, Helioparc, 2, Av. Pr. Angot, 64053 Pau (France); Chair of Analytical Chemistry, Warsaw University of Technology, 00-664 Warszawa (Poland)

    2012-12-13

    Highlights: Black-Right-Pointing-Pointer The use of bimodal chromatographic separation enlarged amount of compounds identified. Black-Right-Pointing-Pointer The method allowed the largest scale ever (>60 compounds) speciation analysis of selenium metabolites in Se-rich yeast. Black-Right-Pointing-Pointer The estimated concentration of compounds was given. - Abstract: A high efficiency chromatographic separation on a porous graphitic carbon stationary phase was developed for a large-scale separation of selenium metabolites in Se-rich yeast prior to their identification by electrospray hybrid quadrupole trap/Orbitrap mass spectrometry (Orbitrap MS{sup n}). The reversed-phase (RP) separation mode offered distinctly higher separation efficiency than the hydrophilic ion interaction (HILIC) mode. The latter was nevertheless complementary and useful to validate the detection of several compounds. The method allowed the detection of 64 metabolites including 30 Se-Se or Se-S conjugates (3 triple S/Se/S ones) and 14 selenoethers. 21 previously unreported metabolites were detected on the basis of the selenium isotopic pattern usually matched with the sub-ppm mass accuracy. 9 of these metabolites were subsequently identified using the multi-stage high mass accuracy (<5 ppm) mass spectrometry. The identified metabolites (and their groups) were quantified on-line by ICP-MS fitted with a frequency-matching generator allowing a quasi-uniform response over the large (20-90%) acetonitrile mobile phase concentration range. The morphology of HPLC-ICP-MS chromatograms was remarkably similar to that of HPLC multi-ion extracted ESI-MS chromatograms. The detection limits obtained by ICP MS and ESI MS were 1 and 2 ppb, respectively.

  19. Numerical Modelling of Dissolving and Driving Exploitation of Potash Salt in the Qarhan Playa——A Coupled Model of Reactive olute Transport and Chemical Equilibrium in a Multi-component Underground Brine System

    Institute of Scientific and Technical Information of China (English)

    LI Wenpeng; LIU Zhenying

    2008-01-01

    Firstly, the macroscopic chemical equilibrium state of a series of chemical reactions between intercrystal brine and its media salt layer (salt deposit) in Qarhan Salt Lake was studied by using the Pitzer theory. The concept of macroscopic solubility product and its relation with accumulated ore dissolving ratio were presented, which are used in the numerical model of dissolving and driving exploitation of potassium salt in Qarhan Salt Lake. And secondly, with a model forming idea oftransport model for reacting solutes in the multi-component fresh groundwater system in porous media being a reference, a two-dimensional transport model coupled with a series of chemical reactions in a multi-component brine porous system (salt deposits) was developed by using the Pitzer theory.Meanwhile, the model was applied to model potassium/magnesium transport in Qarhan Salt Lake in order to study the transfer law of solid and liquid phases in the dissolving and driving process and to design the optimal injection/abstraction strategy for dissolving and capturing maximum Potassium/Magnesium in the mining of salt deposits in Qarhan Salt Lake.

  20. Direct measurement of CO2 solubility and pH in NaCl hydrothermal solutions by combining in-situ potentiometry and Raman spectroscopy up to 280 °C and 150 bar

    Science.gov (United States)

    Truche, Laurent; Bazarkina, Elena F.; Berger, Gilles; Caumon, Marie-Camille; Bessaque, Gilles; Dubessy, Jean

    2016-03-01

    The in-situ monitoring of aqueous solution chemistry at elevated temperatures and pressures is a major challenge in geochemistry. Here, we combined for the first time in-situ Raman spectroscopy for concentration measurements and potentiometry for pH measurement in a single hydrothermal cell equipped with sampling systems and operating under controlled conditions of temperature and pressure. Dissolved CO2 concentration and pH were measured at temperatures up to 280 °C and pressures up to 150 bar in the H2O-CO2 and H2O-CO2-NaCl systems. A Pitzer specific-ion-interaction aqueous model was developed and confirmed the accuracy and consistency of the measurements, at least up to 250 °C. The revised Pitzer parameters for the H2O-CO2-NaCl system were formatted for the Phreeqc geochemical software. Significant changes with respect to the Pitzer.dat database currently associated with Phreeqc were observed. The new model parameters are now available for further applications. The Raman and pH probes tested here may also be applied to field monitoring of hydrothermal springs, geothermal wells, and oil and gas boreholes.

  1. Activity Coefficients of CuSO4-NiSO4-H2 O System at 298.15 K%298.15K时CuSO4-NiSO4-H2O三元溶液体系的活度

    Institute of Scientific and Technical Information of China (English)

    陈香; 刘士军; 黄华强

    2014-01-01

    The osmotic coefficients of the CuSO4-NiSO4-H2 O system at 298.15 K was determined by the iso-piestic method in the ion strength range from 0.387 7~5.798 6 mol/kg.The experimental data were represented by the pitzer ion-interaction model, and the Pitzer ion interaction parameters were obtained from resulting osmotic coefficients by multiple linear regression.The osmotic coefficients values determined experimentally and those cal-culated by the model in reasonable agreement indicated that the Pitzer model can describle the system's thermody-namics properties well at 298 .15 K.The function between acitivity coefficients and the ionic strength was studied.%用等压法测定了298.15 K时CuSO4-NiSO4-H2 O溶液体系在离子强度范围为0.3877~5.7986 mol· kg-1内的渗透系数,用Pitzer离子相互作用模型对实验结果进行参数化研究,获得了CuSO4和NiSO4纯盐参数以及混盐参数,渗透系数的模型计算值与实验值的相对偏差为±0.03,表明Pitzer模型能较好描述298.15 K时该溶液体系的热力学性质;得到了该溶液体系中离子平均活度系数随离子强度的变化规律.

  2. Osmotic and Activity Coefficients of the {xZnCl2 + (1 - x)ZnSO4}(aq) System at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Ninkovic, R; Miladinovic, J; Todorovic, M; Grujic, S; Rard, J A

    2006-06-27

    Isopiestic vapor pressure measurements were made for (xZnCl{sub 2} + (1 - x)ZnSO{sub 4})(aq) solutions with ZnCl{sub 2} molality fractions of x = (0, 0.3062, 0.5730, 0.7969, and 1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements cover the water activity range 0.901-0.919 {le} a{sub w} {le} 0.978. The experimental osmotic coefficients were used to evaluate the parameters of an extended ion-interaction (Pitzer) model for these mixed electrolyte solutions. A similar analysis was made of the available activity data for ZnCl{sub 2}(aq) at 298.15 K, while assuming the presence of equilibrium amounts of ZnCl{sup +}(aq) ion-pairs, to derive the ion-interaction parameters for the hypothetical pure binary electrolytes (Zn{sup 2+}, 2Cl{sup -}) and (ZnCl{sup +},Cl{sup -}). These parameters are required for the analysis of the mixture results. Although significant concentrations of higher-order zinc chloride complexes may also be present in these solutions, it was possible to represent the osmotic coefficients accurately by explicitly including only the predominant complex ZnCl{sup +}(aq) and the completely dissociated ions. The ionic activity coefficients and osmotic coefficients were calculated over the investigated molality range using the evaluated extended Pitzer model parameters.

  3. In-Drift Precipitates/Salts Model

    Energy Technology Data Exchange (ETDEWEB)

    P. Mariner

    2003-10-21

    As directed by ''Technical Work Plan For: Engineered Barrier System Department Modeling and Testing FY03 Work Activities'' (BSC 2003 [165601]), the In-Drift Precipitates/Salts (IDPS) model is developed and refined to predict the aqueous geochemical effects of evaporation in the proposed repository. The purpose of this work is to provide a model for describing and predicting the postclosure effects of evaporation and deliquescence on the chemical composition of water within the proposed Engineered Barrier System (EBS). Application of this model is to be documented elsewhere for the Total System Performance Assessment License Application (TSPA-LA). The principal application of this model is to be documented in REV 02 of ''Engineered Barrier System: Physical and Chemical Environment Model'' (BSC 2003 [165601]). The scope of this document is to develop, describe, and validate the IDPS model. This model is a quasi-equilibrium model. All reactions proceed to equilibrium except for several suppressed minerals in the thermodynamic database not expected to form under the proposed repository conditions within the modeling timeframe. In this revision, upgrades to the EQ3/6 code (Version 8.0) and Pitzer thermodynamic database improve the applicable range of the model. These new additions allow equilibrium and reaction-path modeling of evaporation to highly concentrated brines for potential water compositions of the system Na-K-H-Mg-Ca-Al-Cl-F-NO{sub 3}-SO{sub 4}-Br-CO{sub 3}-SiO{sub 2}-CO{sub 2}-O{sub 2}-H{sub 2}O at temperatures in the range of 0 C to 125 C, pressures in the atmospheric range, and relative humidity in the range of 0 to 100 percent. This system applies to oxidizing conditions only, and therefore limits the model to applications involving oxidizing conditions. A number of thermodynamic parameters in the Pitzer database have values that have not been determined or verified for the entire temperature range. In these cases

  4. A thermodynamic model for the solubility of HfO2(am) in the aqueous K +– HCO3-– CO32-–O-–H2O system

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat; Kitamura, Akira; Rosso, Kevin M.

    2017-01-01

    Solubility of HfO2(am) was determined as a function of KHCO3 concentrations ranging from 0.001 mol·kg-1 to 0.1 mol·kg-1. The solubility of HfO2(am) increased dramatically with the increase in KHCO3 concentrations, indicating that Hf(IV) makes strong complexes with carbonate. Thermodynamic equilibrium constants for the formation of Hf-carbonate complexes were determined using both the Pitzer and SIT models. The dramatic increase in Hf concentrations with the increase in KHCO3 concentrations can best be described by the formation of Hf(OH-)2(CO3)22- and Hf(CO3)56-. The log10 K0 values for the reactions [Hf4++2CO32-+2OH-⇌Hf(OH)2(CO3)22-] and [Hf4++5CO32-⇌Hf(CO3)56-], based on the SIT model, were determined to be 44.53±0.46 and 41.53±0.46, respectively, and based on the Pitzer model they were 44.56±0.48 and 40.20±0.48, respectively.

  5. Thermodynamic investigation of the ternary mixed aqueous electrolyte (MgCl{sub 2} + MgSO{sub 4}) system by potentiometric method at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Bagherinia, Mohammad A., E-mail: mabagherinia@yahoo.com [Department of Chemistry, Faculty of Science, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of); Giahi, Masoud; Pournaghdy, Mohammad; Vaghar, Gholam R. [Department of Chemistry, Faculty of Science, Lahijan Branch, Islamic Azad University, Lahijan (Iran, Islamic Republic of)

    2012-01-15

    Highlights: > In this study we investigated the thermodynamic properties of MgCl{sub 2} + MgSO{sub 4} + H{sub 2}O. > The method used in this work was potentiometric method. > Mg-ISE and the Ag/AgCl electrodes used in this work had a good Nernst response. > The experimental results obeyed the Harned rule. > The Pitzer model could be used to describe this ternary system satisfactorily. - Abstract: This work reports the results of thermodynamic investigation of the ternary mixed-electrolyte system (MgCl{sub 2} + MgSO{sub 4} + H{sub 2}O). The investigation was performed based on Pitzer ion interaction model by using the potentiometric technique at T = 298.15 K. The mean activity coefficients of MgCl{sub 2} in the mixed aqueous electrolyte system were determined on the galvanic cell without liquid junction of the type: Mg-ISE|MgCl{sub 2} (m{sub A}), MgSO{sub 4} (m{sub B}), H{sub 2}O|Ag/AgCl over total ionic strengths from (0.001 to 8.000) mol . kg{sup -1} for different series of salt ratio r (r=m{sub MgCl{sub 2}}/m{sub MgSO{sub 4}}=2.5,5.0,7.5,10.0,15.0 and pure MgCl{sub 2}). The PVC based magnesium ion-selective electrode (Mg-ISE) and the Ag/AgCl electrode used in this work were made in our laboratory and had a reasonably good Nernst response. The experimental results obeyed the Harned rule, and the Pitzer model could be used to describe this ternary system satisfactorily. Pitzer ion-interaction parameters for mixed salts were determined for this system. Then, these parameters ({theta}{sub ClSO{sub 4}}=0.0252{+-}0.0042, {psi}{sub MgClSO{sub 4}}=-0.0049{+-}0.0003) were used to calculate the values of the mean activity coefficients of MgSO{sub 4}, the osmotic coefficients of water ({phi}) and the excess Gibbs free energies of solution (G{sup E}) for the whole series of the studied electrolyte systems.

  6. Transverse momentum distribution of. pi. sup - from 14. 6A GeV/c silicon ion interactions in copper and gold

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, S.; Bonner, B.E.; Buchanan, J.A.; Chiou, C.N.; Clement, J.M.; Mutchler, G.S. (Rice Univ., Houston, TX (United States)); Chan, C.S.; Kramer, M.A. (City Coll., New York, NY (United States)); Eiseman, S.E.; Etkin, A.; Foley, K.J.; Hackenburg, R.W.; Longacre, R.S.; Love, W.A.; Morris, T.W.; Platner, E.D.; Saulys, A.C. (Brookhaven National Lab., Upton, NY (United States)); Hallman, T.J.; Madansky, L. (Johns Hopkins Univ., Baltimore, MD (United States)); Lindenbaum, S.J. (Brookhaven National Lab., Upton, NY (United States) City Coll., New York, NY (United States))

    1992-05-07

    A measurement of the transverse momentum spectra of negatively charged tracks from AGS energy silicon ion collisions is presented. The spectrum has a different shape than that of nucleon-nucleon collisions at approximately the same energy. The transverse mass spectrum is well represented by a sum of two exponentials with different slopes and may be reasonably well accounted for by a model of pion production in interacting nuclear matter that includes resonance production and decay. (orig.).

  7. Proton, Helium and Minor Ion Interactions with Circularly Polarized Alfven and Ion-cyclotron waves in the Expanding Solar Wind: Hybrid Simulations

    Science.gov (United States)

    Velli, M.; Liewer, P. C.; Goldstein, B. E.

    2000-05-01

    We present simulations of parallel propagating Alfvén waves in the accelerating solar wind and their interactions with protons, alpha particles, and minor ions using an expanding box hybrid code (Liewer et al., 1999). In this model, the average solar wind flow speed is a given external function, and the simulation domain follows a plasma parcel as it expands both in the radial and transverse directions accordingly: the decrease of Alfvén speed and density with distance from the Sun are taken into account self-consistently. It is therefore possible to carry out a detailed study of frequency drifting and the coming into resonance with the waves at different radial locations of particles with differing charge to mass ratios. Simulations of monochromatic waves as well as waves with well-developed spectra are presented for plasmas with one, two and three ion species. We observe preferential heating and acceleration of protons and minor ions. Under some conditions, we obtain the scaling observed in coronal hole solar wind: the heavy ion temperature is proportional to its mass (Liewer et al., 2000). A comparison with predictions from models based on such quasi-linear or linear analyses will also be presented. P. C. Liewer, M. Velli and B. E. Goldstein, in Solar Wind Nine, S. Habbal, R. Esser, J. V. Hollweg, P. A. Isenberg, eds., (AIP Conference Proceedings 471, 1999) 449. P. C. Liewer, M. Velli, and B. E. Goldstein, in Proc. ACE 2000 Conference (2000) to be published.

  8. Uranyl ion interaction at the water/NiO(100) interface: A predictive investigation by first-principles molecular dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Sebbari, Karim [EDF-R and D, Departement Materiaux et Mecanique des Composants, Les Renardieres, Ecuelles, 77818 Moret Sur Loing (France); Institut de Physique Nucleaire d' Orsay, Universite Paris-Sud, CNRS UMR 8608, 15 rue Georges Clemenceau, Batiment 100, 91406 Orsay Cedex (France); Roques, Jerome; Simoni, Eric [Institut de Physique Nucleaire d' Orsay, Universite Paris-Sud, CNRS UMR 8608, 15 rue Georges Clemenceau, Batiment 100, 91406 Orsay Cedex (France); Domain, Christophe [EDF-R and D, Departement Materiaux et Mecanique des Composants, Les Renardieres, Ecuelles, 77818 Moret Sur Loing (France)

    2012-10-28

    The behavior of the UO{sub 2}{sup 2+} uranyl ion at the water/NiO(100) interface was investigated for the first time using Born-Oppenheimer molecular dynamic simulations with the spin polarized DFT +U extension. A water/NiO(100) interface model was first optimized on a defect-free five layers slab thickness, proposed as a reliable surface model, with an explicit treatment of the solvent. Water molecules are adsorbed with a well-defined structure in a thickness of about 4 A above the surface. The first layer, adsorbed on nickel atoms, remains mainly in molecular form but can partly dissociate at 293 K. Considering low acidic conditions, a bidentate uranyl ion complex was characterized on two surface oxygen species (arising from water molecules adsorption on nickel atoms) with d{sub U-O{sub a{sub d{sub s{sub o{sub r{sub p{sub t{sub i{sub o{sub n}}}}}}}}}}}=2.39 A. This complex is stable at 293 K due to iono-covalent bonds with an estimated charge transfer of 0.58 electron from the surface to the uranyl ion.

  9. Uranyl ion interaction at the water/NiO(100) interface: a predictive investigation by first-principles molecular dynamic simulations.

    Science.gov (United States)

    Sebbari, Karim; Roques, Jérôme; Domain, Christophe; Simoni, Eric

    2012-10-28

    The behavior of the UO(2)(2+) uranyl ion at the water/NiO(100) interface was investigated for the first time using Born-Oppenheimer molecular dynamic simulations with the spin polarized DFT + U extension. A water/NiO(100) interface model was first optimized on a defect-free five layers slab thickness, proposed as a reliable surface model, with an explicit treatment of the solvent. Water molecules are adsorbed with a well-defined structure in a thickness of about 4 Å above the surface. The first layer, adsorbed on nickel atoms, remains mainly in molecular form but can partly dissociate at 293 K. Considering low acidic conditions, a bidentate uranyl ion complex was characterized on two surface oxygen species (arising from water molecules adsorption on nickel atoms) with d(U-O(adsorption))=2.39 Å. This complex is stable at 293 K due to iono-covalent bonds with an estimated charge transfer of 0.58 electron from the surface to the uranyl ion.

  10. Improved thermodynamic model for interaction of EDTA with trivalent actinides and lanthanide to ionic strength of 6.60 m

    Science.gov (United States)

    Thakur, Punam; Xiong, Yongliang; Borkowski, Marian; Choppin, Gregory R.

    2014-05-01

    The dissociation constants of ethylenediaminetetraacetic acid (H4EDTA), and the stability constants of Am3+, Cm3+and Eu3+ with EDTA4- have been determined at 25 °C, over a range of concentration varying from 0.1 to 6.60 m NaClO4 using potentiometric titration and an extraction technique, respectively. The formation of only 1:1 complex, M(EDTA)-, where (M = Am3+, Cm3+ and Eu3+), was observed under the experimental conditions. The observed ionic strength dependencies of the dissociation constants and the stability constants have been described successfully over the entire ionic strength range using the Pitzer model. The thermodynamic stability constant: logβ1010=20.55±0.18 for Am3+, logβ1010=20.43±0.20 for Cm3+ and logβ1010=20.65±0.19 for Eu3+ were calculated by extrapolation of data to zero ionic strength in an NaClO4 medium. In addition, logβ1010 of 20.05 ± 0.40 for Am3+ was obtained by simultaneously modeling data both in NaCl and NaClO4 media. For all stability constants, the Pitzer model gives an excellent representation of the data using interaction parameters β(0), β(1), and Cϕ determined in this work. The improved model presented in this work would enable researchers to model accurately the potential mobility of actinides (III) and light rare earth elements to ionic strength of 6.60 m in low temperature environments in the presence of EDTA.

  11. Thermodynamic investigation of the ternary mixed electrolyte (CoCl{sub 2} + CoSO{sub 4} + H{sub 2}O) system by EMF measurements at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Pournaghdy, Mohammad; Aghaie, Hossein; Monajjemi, Majid [Department of Chemistry, Islamic Azad University, Science and Research Branch, Tehran (Iran, Islamic Republic of); Giahi, Masoud, E-mail: giahi_m@yahoo.co [Department of Chemistry, Faculty of Science, Islamic Azad University, Lahijan Branch, Lahijan (Iran, Islamic Republic of); Bagherinia, Mohammad A. [Department of Chemistry, Faculty of Science, Islamic Azad University, Lahijan Branch, Lahijan (Iran, Islamic Republic of)

    2010-12-15

    In this work, the ternary mixed electrolyte system (CoCl{sub 2} + CoSO{sub 4} + H{sub 2}O) was investigated based on the Pitzer ion-interaction model by using the potentiometric technique at T = 298.15 K. The mean activity coefficients of CoCl{sub 2} in the mixed aqueous electrolyte system were determined on the galvanic cell without liquid junction of the type: Co-ISE|CoCl{sub 2} (m{sub A}), CoSO{sub 4} (m{sub B}), H{sub 2}O|Ag/AgCl over total ionic strengths from (0.001 to 6.000) mol . kg{sup -1} for different series of salt ratio r (r=m{sub CoCl{sub 2}}/m{sub CoSO{sub 4}}=1.00,2.50,5.00,10.00 and pure). The PVC based cobalt ion-selective electrode (Co-ISE) and the Ag/AgCl electrode used in this work were made in our laboratory and had a reasonably good Nernst response. The experimental results obeyed the Harned rule, and the Pitzer model could be used to describe this ternary system satisfactorily. Furthermore, the parameters obtained with the Pitzer model ({theta}{sub ClSO{sub 4}}=0.0719{+-}0.0099,{psi}{sub CoClSO{sub 4}}=0.0088{+-}0.0003) were used to calculate the values of the mean activity coefficients of CoSO{sub 4}, the osmotic coefficients of water ({phi}) and the excess Gibbs free energies of solution (G{sup E}) for the whole series of the studied electrolyte systems.

  12. Geothermal-brine modeling - prediction of mineral solubilities in natural waters: the Na-K-Mg-Ca-H-Cl-SO{sub 4}-OH-HCO{sub 3} CO{sub 3}-CO{sub 2}-H{sub 2}O system to high ionic strengths at 25{sup 0}C

    Energy Technology Data Exchange (ETDEWEB)

    Weare, J.H.

    1981-01-01

    The mineral solubility model of Harvie and Weare (1980) is extended to the eight component system, Na-K-Ca-Mg-H-Cl-SO{sub 4}-OH-HCO{sub 3}-CO{sub 3}-CO{sub 2}-H{sub 2}O at 25{sup 0}C to high concentrations. The model is based on the semi-empirical equations of Pitzer (1973) and co-workers for the thermodynamics of aqueous electrolyte solutions. The model is parameterized using many of the available isopiestic, electromotive force, and solubility data available for many of the subsystems. The predictive abilities of the model are demonstrated by comparison to experimental data in systems more complex than those used in parameterization. The essential features of a chemical model for aqueous electrolyte solutions and the relationship between pH and the equilibrium properties of a solution are discussed.

  13. Thermodynamic data for predicting concentrations of Pu(III), Am(III), and Cm(III) in geologic environments

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat; Rao, Linfeng; Weger, H.T.; Felmy, A.R. [Pacific Northwest National Laboratory, WA (United States); Choppin, G.R. [Florida State University, Florida (United States); Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai Works, Tokai, Ibaraki (Japan)

    1999-01-01

    This report provides thermodynamic data for predicting concentrations of Pu(III), Am(III), and Cm(III) in geologic environments, and contributes to an integration of the JNC chemical thermodynamic database, JNC-TDB (previously PNC-TDB), for the performance analysis of geological isolation system for high-level radioactive wastes. Thermodynamic data for the formation of complexes or compounds with hydroxide, chloride, fluoride, carbonate, nitrate, sulfate and phosphate are discussed in this report. Where data for specific actinide(III) species are lacking, the data were selected based on chemical analogy to other trivalent actinides. In this study, the Pitzer ion-interaction model is mainly used to extrapolate thermodynamic constants to zero ionic strength at 25degC. (author)

  14. Salt Effect on the Liquid-Liquid Equilibrium of (Water + Propionic Acid + Cyclohexanol) System at T=(298.2,303.2,and 308.2) K

    Institute of Scientific and Technical Information of China (English)

    Bahram Ghalami-Choobar; Ali Ghanadzadeh and Shahram Kousarimehr

    2011-01-01

    Effects of salt and temperature on the liquid phase equilibrium of the(water + propionic acid + cyclohexanol) system were investigated.The liquid-liquid equilibrium data in the presence of KCl for various salt ionic strength of 0.5,1.0,1.5,2.0,and 2.5 mol·dm3 and in absence of the salt at T=(298.2,303.2,and 308.2)K were determined.The experimental results were correlated based on the Othmer-Tobias equation and Pitzer ion-interaction model.Thermodynamic properties such as distribution coefficients and activity coefficients of propionic acid in water + cyclohexanol were determined.In addition,the separation factor,S,of the chosen solvent was obtained for the investigated system.

  15. Thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat; Roa, Linfeng; Weger, H.T.; Felmy, A.R. [Battelle, Pacific Northwest National Laboratory (PNNL) (United States); Choppin, G.R. [Florida State University (United States); Yui, Mikazu [Waste Isolation Research Division, Tokai Works, Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan)

    1999-01-01

    This report provides thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments, and contributes to an integration of the JNC chemical thermodynamic database, JNC-TDB (previously PNC-TDB), for the performance analysis of geological isolation system for high-level radioactive wastes. Thermodynamic data for the formation of complexes or compounds with hydroxide, chloride, fluoride, carbonate, nitrate, sulfate and phosphate are discussed in this report. Where data for specific actinide(IV) species was lacking, the data were selected based on chemical analogy to other tetravalent actinides. In this study, the Pitzer ion-interaction model is used to extrapolate thermodynamic constants to zero ionic strength at 25degC. (author)

  16. 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

  17. Thermodynamic studies of ionic hydration and interactions for amino acid ionic liquids in aqueous solutions at 298.15 K.

    Science.gov (United States)

    Dagade, Dilip H; Madkar, Kavita R; Shinde, Sandeep P; Barge, Seema S

    2013-01-31

    Amino acid ionic liquids are a special class of ionic liquids due to their unique acid-base behavior, biological significance, and applications in different fields such as templates in synthetic chemistry, stabilizers for biological macromolecules, etc. The physicochemical properties of these ionic liquids can easily be altered by making the different combinations of amino acids as anion along with possible cation modification which makes amino acid ionic liquids more suitable to understand the different kinds of molecular and ionic interactions with sufficient depth so that they can provide fruitful information for a molecular level understanding of more complicated biological processes. In this context, volumetric and osmotic coefficient measurements for aqueous solutions containing 1-ethyl-3-methylimidazolium ([Emim]) based amino acid ionic liquids of glycine, alanine, valine, leucine, and isoleucine are reported at 298.15 K. From experimental osmotic coefficient data, mean molal activity coefficients of ionic liquids were estimated and analyzed using the Debye-Hückel and Pitzer models. The hydration numbers of ionic liquids in aqueous solutions were obtained using activity data. Pitzer ion interaction parameters are estimated and compared with other electrolytes reported in the literature. The nonelectrolyte contribution to the aqueous solutions containing ionic liquids was studied by calculating the osmotic second virial coefficient through an application of the McMillan-Mayer theory of solution. It has been found that the second osmotic virial coefficient which includes volume effects correlates linearly with the Pitzer ion interaction parameter estimated independently from osmotic data as well as the hydrophobicity of ionic liquids. The enthalpy-entropy compensation effect, explained using the Starikov-Nordén model of enthalpy-entropy compensation, and partial molar entropy analysis for aqueous [Emim][Gly] solutions are made by using experimental Gibb

  18. Evaporative Evolution of a Na-Cl-NO3-K-Ca-SO4-Mg-Si Brine at 95(degree)C: Experiments and Modeling relevant to Yucca Mountain, Nevada, USA

    Energy Technology Data Exchange (ETDEWEB)

    Alai, M; Sutton, M; Carroll, S A

    2004-08-24

    A synthetic Topopah Spring Tuff water representative of one type of pore water at Yucca Mountain, Nevada (USA) was evaporated at 95 C in a series of experiments to determine the geochemical controls for brines that may form on, and possibly impact upon the long-term integrity of waste containers and drip shields at the designated high-level, nuclear-waste repository. Solution chemistry, condensed vapor chemistry, and precipitate mineralogy were used to identify important chemical divides and to validate geochemical calculations of evaporating water chemistry using a high temperature Pitzer thermodynamic database. The water evolved towards a complex ''sulfate type'' brine that contained about 45 mol% Na, 40 mol% Cl, 9 mol% NO{sub 3}, 5 mol% K, and less than 1 mol% each of SO{sub 4}, Ca, Mg, {Sigma}CO{sub 2}(aq), F, and Si. All measured ions in the condensed vapor phase were below detection limits. The mineral precipitates identified were halite, anhydrite, bassanite, niter and nitratine. Trends in the solution composition and identification of CaSO{sub 4} solids suggest that fluorite, carbonate, sulfate, and magnesium-silicate precipitation control the aqueous solution composition of sulfate type waters by removing fluoride, calcium, and magnesium during the early stages of evaporation. In most cases, the high temperature Pitzer database, used by EQ3/6 geochemical code, sufficiently predicts water composition and mineral precipitation during evaporation. Predicted solution compositions are generally within a factor of two of the experimental values. The model predicts that sepiolite, bassanite, amorphous silica, calcite, halite and brucite are the solubility controlling mineral phases.

  19. Evaporative evolution of a Na–Cl–NO3–K–Ca–SO4–Mg–Si brine at 95°C: Experiments and modeling relevant to Yucca Mountain, Nevada

    Directory of Open Access Journals (Sweden)

    Carroll Susan

    2005-06-01

    Full Text Available A synthetic Topopah Spring Tuff water representative of one type of pore water at Yucca Mountain, NV was evaporated at 95°C in a series of experiments to determine the geochemical controls for brines that may form on, and possibly impact upon the long-term integrity of waste containers and drip shields at the designated high-level, nuclear-waste repository. Solution chemistry, condensed vapor chemistry, and precipitate mineralogy were used to identify important chemical divides and to validate geochemical calculations of evaporating water chemistry using a high temperature Pitzer thermodynamic database. The water evolved toward a complex "sulfate type" brine that contained about 45 mol % Na, 40 mol % Cl, 9 mol % NO3, 5 mol % K, and less than 1 mol % each of SO4, Ca, Mg, ∑CO2(aq, F, and Si. All measured ions in the condensed vapor phase were below detection limits. The mineral precipitates identified were halite, anhydrite, bassanite, niter, and nitratine. Trends in the solution composition and identification of CaSO4 solids suggest that fluorite, carbonate, sulfate, and magnesium-silicate precipitation control the aqueous solution composition of sulfate type waters by removing fluoride, calcium, and magnesium during the early stages of evaporation. In most cases, the high temperature Pitzer database, used by EQ3/6 geochemical code, sufficiently predicts water composition and mineral precipitation during evaporation. Predicted solution compositions are generally within a factor of 2 of the experimental values. The model predicts that sepiolite, bassanite, amorphous silica, calcite, halite, and brucite are the solubility controlling mineral phases.

  20. Generic models of deep formation water calculated with PHREEQC using the "gebo"-database

    Science.gov (United States)

    Bozau, E.; van Berk, W.

    2012-04-01

    To identify processes during the use of formation waters for geothermal energy production an extended hydrogeochemical thermodynamic database (named "gebo"-database) for the well known and commonly used software PHREEQC has been developed by collecting and inserting data from literature. The following solution master species: Fe(+2), Fe(+3), S(-2), C(-4), Si, Zn, Pb, and Al are added to the database "pitzer.dat" which is provided with the code PHREEQC. According to the solution master species the necessary solution species and phases (solid phases and gases) are implemented. Furthermore, temperature and pressure adaptations of the mass action law constants, Pitzer parameters for the calculation of activity coefficients in waters of high ionic strength and solubility equilibria among gaseous and aqueous species of CO2, methane, and hydrogen sulphide are implemented into the "gebo"-database. Combined with the "gebo"-database the code PHREEQC can be used to test the behaviour of highly concentrated solutions (e.g. formation waters, brines). Chemical changes caused by temperature and pressure gradients as well as the exposure of the water to the atmosphere and technical equipments can be modelled. To check the plausibility of additional and adapted data/parameters experimental solubility data from literature (e.g. sulfate and carbonate minerals) are compared to modelled mineral solubilities at elevated levels of Total Dissolved Solids (TDS), temperature, and pressure. First results show good matches between modelled and experimental mineral solubility for barite, celestite, anhydrite, and calcite in high TDS waters indicating the plausibility of additional and adapted data and parameters. Furthermore, chemical parameters of geothermal wells in the North German Basin are used to test the "gebo"-database. The analysed water composition (starting with the main cations and anions) is calculated by thermodynamic equilibrium reactions of pure water with the minerals found in

  1. Prediction of dissolved actinide concentrations in concentrated electrolyte solutions: a conceptual model and model results for the Waste Isolation Pilot Plant (WIPP)

    Energy Technology Data Exchange (ETDEWEB)

    Novak, C.F.; Moore, R.C. [Sandia National Labs., Albuquerque, NM (United States); Bynum, R.V. [Science Applications International Corp., Albuquerque, NM (United States)

    1996-10-25

    The conceptual model for WIPP dissolved concentrations is a description of the complex natural and artificial chemical conditions expected to influence dissolved actinide concentrations in the repository. By a set of physical and chemical assumptions regarding chemical kinetics, sorption substrates, and waste-brine interactions, the system was simplified to be amenable to mathematical description. The analysis indicated that an equilibrium thermodynamic model for describing actinide solubilities in brines would be tractable and scientifically supportable. This paper summarizes the conceptualization and modeling approach and the computational results as used in the WIPP application for certification of compliance with relevant regulations for nuclear waste repositories. The WIPP site contains complex natural brines ranging from sea water to 10x more concentrated than sea water. Data bases for predicting solubility of Am(III) (as well as Pu(III) and Nd(III)), Th(IV), and Np(V) in these brines under potential repository conditions have been developed, focusing on chemical interactions with Na, K, Mg, Cl, SO{sub 4}, and CO{sub 3} ions, and the organic acid anions acetate, citrate, EDTA, and oxalate. The laboratory and modeling effort augmented the Harvie et al. parameterization of the Pitzer activity coefficient model so that it could be applied to the actinides and oxidation states important to the WIPP system.

  2. A geochemical transport model for thermo-hydro-chemical (THC) coupled processes with saline water

    Science.gov (United States)

    Xie, Mingliang; Kolditz, Olaf; Moog, Helge C.

    2011-02-01

    Anhydrous MgSO4 is considered as a potential sealing material for the isolation of high-level-waste repositories in salt rock. When an aqueous solution, usually a brine type, penetrates the sealing, different MgSO4 hydrates along with other mineral phases form, removing free water from the solution. The uptake of water leads to an overall increase of solid phase volume. If deformation is constrained, the pore volume decreases and permeability is reduced. In order to simulate such processes, especially for conditions without free water, a coupling between OpenGeoSys and thermodynamic equilibrium calculations were implemented on the basis of the commercially available thermodynamic simulator ChemApp and the object-oriented programming finite-element method simulator OpenGeoSys. ChemApp uses the Gibbs energy minimization approach for the geochemical reaction simulation. Based on this method, the thermodynamic equilibrium of geochemical reactions can be calculated by giving the amount of each system component and the molar Gibbs energy of formation for all the possible phases and phase constituents. Activity coefficients in high-saline solutions were calculated using the Pitzer formalism. This model has the potential to handle 1-D, 2-D, and 3-D saturated and nonsaturated thermo-hydro-chemical coupled processes even with highly saline solutions under complex conditions. The model was verified by numerical comparison with other simulators and applied for the modeling of SVV experimental data.

  3. 盐湖卤水体系的热力学模型及其应用Ⅰ:在Li+,Na+,K+,Mg2+/Cl-,SO42--H2O体系物理化学方面的应用%Parameters of Pitzer Model for the Salt Lake Brine System and their Applications Ⅰ.Applications in Physical Chemistry for the System Li+,Na+,K+, Mg2+/Cl-,SO42--H2O

    Institute of Scientific and Technical Information of China (English)

    宋彭生; 姚燕

    2003-01-01

    在简要介绍如何获得了描述"盐湖卤水体系"Li+,Na+,K+,Mg2+/Cl-,SO42--H2O 25℃热力学的全部Pitzer参数后,详细举例说明了模型在卤水热力学性质预测、含锂盐湖卤水中盐类饱和度、含锂盐湖卤水在25℃ 1.013×105Pa下的天然卤水离子缔和状态(化学模型)计算等方面的应用.

  4. The Model of Motivational Dynamics in Sport: Resistance to Peer Influence, Behavioral Engagement and Disaffection, Dispositional Coping, and Resilience

    Directory of Open Access Journals (Sweden)

    Adam Robert Nicholls

    2016-01-01

    Full Text Available The Model of Motivational Dynamics (MMD; Skinner and Pitzer, 2012 infers that peers influence behavioral engagement levels, which in turn is linked to coping and resilience. Scholars, however, are yet to test the MMD among an athletic population. The purpose of this paper was to assess an a priori model that included key constructs from the MMD, such as resistance to peer influence, behavioral engagement and disaffection, coping, and resilience among athletes. Three hundred and fifty-one athletes (male n = 173, female n = 178; M age = 16.15 years completed a questionnaire that measured each construct. Our results provide support for the model. In particular, there were positive paths between resistance to peer influence and behavioral engagement, behavioral engagement and task-oriented coping, and task-oriented coping with resilience. There was also a positive path between resilience and resistance to peer influence, but a negative path from resistance to peer influence to behavioral disaffection. Due to the reported benefits of enhancing resistance to peer influence and behavioral engagement, researchers could devise sport specific interventions to maximize athletes’ scores in these constructs.

  5. Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis.

    Science.gov (United States)

    Guimarães, Luis C; Silva, Natália F; Miyoshi, Anderson; Schneider, Maria P C; Silva, Artur; Azevedo, Vasco; Brasil, Davi S B; Lameira, Jerônimo; Alves, Cláudio N

    2012-05-01

    Metalloendopeptidases are zinc-dependent hydrolases enzymes with many different roles in biological systems, ranging from remodeling conjunctive tissue to removing signaling sequences from nascent proteins. Here, we describe the three-dimensional structure of the metalloendopeptidase from Corynebacterium pseudotuberculosis generated by homology modeling and molecular dynamics. Analysis of key distances shows that His-132, Asp-136, His-211, Leu-212 and one molecule of water play an important role in the protein-Zn(2+) ion interaction. The model obtained may provide structural insights into this enzyme and can be useful for the design of new caseous lymphadenitis vaccines based on genetic attenuation from key point mutation.

  6. A Search for Quarks Produced in Heavy-Ion Interactions

    CERN Multimedia

    2002-01-01

    We propose to search for free fractional charges produced in 225~GeV/A heavy-ion collisions at the SPS. A tank of mercury placed in the NA38 beam stop will serve both as a production target and as an absorber to stop reaction products. Mercury from the tank will subsequently be distilled.\\\\ \\\\ This process will decrease the amount of mercury that has to be processed by a factor of about 10|5. The concentrate will be searched for quarks using the proven SFSU automated Millikan apparatus.\\\\ \\\\ This experiment will be sensitive to about one quark produced per 2x10|8 beam particles.

  7. Atoms and Ions Interacting with Particles and Fields: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Robicheaux, Francis [Auburn Univ., AL (United States)

    2014-09-18

    This grant supported research in basic atomic, molecular and optical physics related to the interactions of atoms with particles and fields. The duration of the grant was the 10 year period from 8/2003 to 8/2013. All of the support from the grant was used to pay salaries of the PI, postdocs, graduate students, and undergraduates and travel to conferences and meetings. The results were in the form of publications in peer reviewed journals. There were 65 peer reviewed publications over these 10 years with 8 of the publications in Physical Review Letters; all of the other articles were in respected peer reviewed journals (Physical Review A, New Journal of Physics, Journal of Physics B, ...). I will disuss the results for the periods of time relevant for each grant period.

  8. Low-energy ions interacting with anthracene molecules and clusters

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, P., E-mail: prousseau@ganil.fr [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Lawicki, A. [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Holm, A.I.S. [Department of Physics, Stockholm University, AlbaNova University Center, S-10691 Stockholm (Sweden); Capron, M.; Maisonny, R.; Maclot, S.; Lattouf, E. [CEA, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); CNRS, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); ENSICAEN, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Universite de Caen Basse-Normandie, UMR 6252 CIMAP, Boulevard Henri Becquerel, BP 5133, F-14070 Caen cedex 5 (France); Johansson, H.A.B.; Seitz, F. [Department of Physics, Stockholm University, AlbaNova University Center, S-10691 Stockholm (Sweden); and others

    2012-05-15

    The interaction of slow ions (v{approx}0.4a.u.) with a small polycyclic aromatic hydrocarbon, namely anthracene (C{sub 14}H{sub 10}), is studied in the gas-phase either with the isolated molecule or with a pure cluster target. We discuss the ionization and fragmentation of the molecule with respect to the projectile charge state, i.e. for singly charged He{sup +} ions and for multiply charged Xe{sup 20+} ions. For the isolated C{sub 14}H{sub 10}, single or multiple ionization of the molecule occurs under ion impact. The (multi) cation relative yields are compared with those obtained by other ionization methods (electron and fs-laser). The molecular dissociation occurs by loss of hydrogen and small hydrocarbon molecules, leading to the formation of C{sub n}H{sub x} cations. The interaction of Xe{sup 20+} with C{sub 14}H{sub 10} clusters gives surprising results, i.e. the emission of hotter monomer compared to the interaction with He{sup +}.

  9. Aqua-vanadyl ion interaction with Nafion® membranes

    Directory of Open Access Journals (Sweden)

    Vijayakumar eMurugesan

    2015-03-01

    Full Text Available Lack of comprehensive understanding about the interactions between Nafion membrane and battery electrolytes prevents the straightforward tailoring of optimal materials for redox flow battery applications. In this work, we analyzed the interaction between aqua-vanadyl cation and sulfonic sites within the pores of Nafion membranes using combined theoretical and experimental X-ray spectroscopic methods. Molecular level interactions namely solvent share and contact pair mechanisms are discussed based on Vanadium and Sulfur K-edge spectroscopic analysis.

  10. Digging gold: keV He+ ion interaction with Au

    Directory of Open Access Journals (Sweden)

    Vasilisa Veligura

    2013-07-01

    Full Text Available Helium ion microscopy (HIM was used to investigate the interaction of a focused He+ ion beam with energies of several tens of kiloelectronvolts with metals. HIM is usually applied for the visualization of materials with extreme surface sensitivity and resolution. However, the use of high ion fluences can lead to significant sample modifications. We have characterized the changes caused by a focused He+ ion beam at normal incidence to the Au{111} surface as a function of ion fluence and energy. Under the influence of the beam a periodic surface nanopattern develops. The periodicity of the pattern shows a power-law dependence on the ion fluence. Simultaneously, helium implantation occurs. Depending on the fluence and primary energy, porous nanostructures or large blisters form on the sample surface. The growth of the helium bubbles responsible for this effect is discussed.

  11. A Thermodynamic Model for Acetate, Lactate, and Oxalate Complexation with Am(III), Th(IV), Np(V), and U(VI) Valid to High Ionic Strength

    Energy Technology Data Exchange (ETDEWEB)

    Bynaum, R.V.; Free, S.J.; Moore, R.C.

    1999-01-15

    The organic ligands acetate, lactate, oxalate and EDTA have been identified as components of wastes targeted for disposal in the Waste Isolation Pilot Plant (WIPP) located in Southeastern New Mexico. The presence of these ligands is of concern because complexation of the actinides with the ligands may increase dissolved actinide concentrations and impact chemical retardation during transport. The current work considers the complexation of Am(III), Th (IV), Np(V), and U(W) with two of the organic ligands, acetate and lactate, in NaCl media from dilute through high concentration. A thermodynamic model for actinide complexation with the organic ligands has been developed based on the Pitzer activity coefficient formalism and the Harvie-Moller-Weare, Felmy-Weare database for describing brine evaporite systems. The model was parameterized using first apparent stability constant data from the literature. Because of complexation of other metal ions (Fe, Mg, Ni, Pb, etc.) present in the WIPP disposal room with the organic ligands, preliminary results from model calculations indicate the organic ligands do not significantly increase dissolved actinide concentrations.

  12. Thermodynamic modeling of trivalent Am, Cm and Eu-citrate complexation in concentrated NaClO{sub 4} media

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, P.; Xiong, Y. [Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry; Borkowski, M. [Los Alamos National Laboratory, Carlsbad, NM (United States). Carlsbad Operations; Choppin, G.R. [Sandia National Laboratories, Carlsbad, NM (United States). Carlsbad Program Group

    2012-07-01

    The dissociation constants of citric acid (Cit), and the stability constants of Am{sup 3+}, Cm{sup 3+} and Eu{sup 3+} with Cit were determined as a function of ionic strength (NaClO{sub 4}) using potentiometric titration and an extraction technique, respectively. The results have shown the presence of both 1:1 and 1:2 complexes under the experimental conditions. A thermodynamic model was constructed to predict the apparent stability constants at different ionic strengths by applying the Pitzer ionic interaction parameters {beta}{sup (0)}, {beta}{sup (1)}, and C{sup {phi}} which were obtained to fit the experimental data. Thermodynamic stability constants of M(Cit) and M(Cit){sub 2}{sup 3-} (where M = Am{sup 3+}, Cm{sup 3+} or Eu{sup 3+}) were calculated to be log {beta}{sub 101}{sup 0} = 9.91 {+-} 0.10, log {beta}{sub 102}{sup 0} = 14.47 {+-} 0.14 for Am{sup 3+}, log {beta}{sub 101}{sup 0} = 9.53 {+-} 0.16, log {beta}{sub 102}{sup 0} = 14.46 {+-} 0.16 for Cm{sup 3+} and log {beta}{sub 101}{sup 0} = 9.82 {+-} 0.14, log {beta}{sub 102}{sup 0} = 13.31 {+-} 0.12 for Eu{sup 3+} as obtained by extrapolation to zero ionic strength. (orig.)

  13. Prediction of scale potential in ethylene glycol containing solutions

    Energy Technology Data Exchange (ETDEWEB)

    Sandengen, Kristian; Oestvold, Terje

    2006-03-15

    This work presents a method for scale prediction in MEG (Mono Ethylene Glycol / 1,2-ethane-diol) containing solutions. It is based on an existing PVT scale model using a Pitzer ion interaction model for the aqueous phase. The model is well suited for scale prediction in saline solutions, where the PVT part is necessary for calculating CO{sub 2} phase equilibria being critical for carbonate scale. MEG influences the equilibria contained in the model, and its effect has been added empirically. Thus the accuracy of the model is limited by the amount of available experimental data. The model is applicable in the range 0-99wt% MEG and includes a wide variety of salts. In addition to the aspects of scale modelling in MEG+water solutions, this work presents new experimental data on CaSO4 solubility (0-95wt% MEG and 22-80 deg.C). CaSO4 solubility is greatly reduced by MEG to an extent that ''Salting-out'' is possible. (author) (tk)

  14. Geant4 models for space radiation environment.

    Science.gov (United States)

    Ivantchenko, Anton; Nieminen, Petteri; Incerti, Sebastien; Santin, Giovanni; Ivantchenko, Vladimir; Grichine, Vladimir; Allison, John

    The space radiation environment includes wide varieties of particles from electrons to heavy ions. In order to correctly predict the dose received by astronauts and devices the simulation models must have good applicability and produce accurate results from 10 MeV/u up to 10 GeV/u, where the most radioactive hazardous particles are present in the spectra. Appropriate models should also provide a good description of electromagnetic interactions down to very low energies (10 eV/u - 10 MeV/u) for understanding the damage mechanisms due to long-term low doses. Predictions of biological dose during long interplanetary journeys also need models for hadronic interactions of energetic heavy ions extending higher energies (10 GeV/u - 100 GeV/u, but possibly up to 1 TeV/u). Geant4 is a powerful toolkit, which in some areas well surpasses the needs from space radiation studies, while in other areas is being developed and/or validated to properly cover the modelling requirements outlined above. Our activities in ESA projects deal with the research and development of both Geant4 hadronic and electromagnetic physics. Recently the scope of verification tests and benchmarks has been extended. Hadronic tests and benchmarks run proton, pion, and ion interactions with matter at various energies. In the Geant4 hadronic sub-libraries, the most accurate cross sections have been identified and selected as a default for all particle types relevant to space applications. Significant developments were carried out for ion/ion interaction models. These now allow one to perform Geant4 simulations for all particle types and energies relevant to space applications. For the validation of ion models the hadronic testing suite for ion interactions was significantly extended. In this work the results of benchmarking versus data in a wide energy range for projectile protons and ions will be shown and discussed. Here we show results of the tests runs and their precision. Recommendations for Geant4

  15. Density Fluctuations in the Yukawa One Component Plasma: An accurate model for the dynamical structure factor

    CERN Document Server

    Mithen, James P; Crowley, Basil J B; Gregori, Gianluca

    2011-01-01

    Using numerical simulations, we investigate the equilibrium dynamics of a single component fluid with Yukawa interaction potential. We show that, for a wide range of densities and temperatures, the dynamics of the system are in striking agreement with a simple model of generalized hydrodynamics. Since the Yukawa potential can describe the ion-ion interactions in a plasma, the model has significant applicability for both analyzing and interpreting the results of x-ray scattering data from high power lasers and fourth generation light sources.

  16. Avaliação da interação macromolécula/íon Zn+2 em meio aquoso: poli(acrilamida-co-ácido acrílico e taninos Estimation of the macromolecules/zinc ion interaction in the aqueous solution: poly(acrylamide-co-acrylic acid and tannins

    Directory of Open Access Journals (Sweden)

    Márcia D. Clarisse

    2000-09-01

    Full Text Available Este trabalho visa o estudo da interação entre polímeros sintéticos e produtos naturais à base de taninos com o íon zinco (Zn+2 em meio aquoso para sua utilização na remoção de metais em efluentes. Uma série de copolímeros poli(acrilamida-co-ácido acrílico de diferentes composições e homopolímeros de acrilamida e de ácido acrílico foram preparados, assim como, taninos comerciais foram utilizados como recebidos e purificados por extração. Uma metodologia de avaliação da eficiência de interação da macromolécula com o íon Zn+2 foi desenvolvida baseada em curva padrão de intensidade de absorção na região do ultravioleta-visível (UV-VIS em função da concentração do complexo formado, utilizando colorimetria. A capacidade de interação com o íon zinco foi ligeiramente maior para os polímeros sintéticos porém o produto natural tem a vantagem de apresentar um custo mais baixo.The aim of this work was to evaluate the interaction between natural and synthetic macromolecules with the zinc ion (Zn+2 in aqueous solution. Polyacrylamide, poly(acrylic acid and poly(acrylamide-co-acrylic acid were prepared and natural products (tannins were extracted and purified from commercial products. The methodology to evaluate the macromolecule/zinc ion interaction was based on colorimetry by using a standard curve. The interaction efficiency was slightly larger for the synthetic macromolecules when compared to the natural one. Nevertheless, the tanning has lower cost and its use could be recommended.

  17. Deliquescence of NaCl–NaNO3, KNO3–NaNO3, and NaCl–KNO3 salt mixtures from 90 to 120°C

    Directory of Open Access Journals (Sweden)

    Wolery Thomas J

    2005-04-01

    Full Text Available We conducted reversed deliquescence experiments in saturated NaCl–NaNO3–H2O, KNO3–NaNO3–H2O, and NaCl–KNO3–H2O systems from 90 to 120°C as a function of relative humidity and solution composition. NaCl, NaNO3, and KNO3 represent members of dust salt assemblages that are likely to deliquesce and form concentrated brines on high-level radioactive waste package surfaces in a repository environment at Yucca Mountain, NV. Discrepancy between model prediction and experiment can be as high as 8% for relative humidity and 50% for dissolved ion concentration. The discrepancy is attributed primarily to the use of 25°C models for Cl–NO3 and K–NO3 ion interactions in the current Yucca Mountain Project high-temperature Pitzer model to describe the nonideal behavior of these highly concentrated solutions.

  18. Protonation thermodynamics of some aminophenol derivatives in NaCl{sub (aq)} (0 {<=} I {<=}3 mol . kg{sup -1}) at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Bretti, Clemente; De Stefano, Concetta; Foti, Claudia [Dipartimento di Chimica Inorganica, Chimica Analitica e Chimica Fisica, Universita di Messina, Viale F. Stagno d' Alcontres, 31, I-98166 Messina (Vill. S. Agata) (Italy); Sammartano, Silvio, E-mail: ssammartano@unime.it [Dipartimento di Chimica Inorganica, Chimica Analitica e Chimica Fisica, Universita di Messina, Viale F. Stagno d' Alcontres, 31, I-98166 Messina (Vill. S. Agata) (Italy); Vianelli, Giuseppina [Dipartimento di Chimica Inorganica, Chimica Analitica e Chimica Fisica, Universita di Messina, Viale F. Stagno d' Alcontres, 31, I-98166 Messina (Vill. S. Agata) (Italy)

    2012-01-15

    Highlights: > Protonation thermodynamics of four aminophenol derivatives were determined. > Dependence on ionic strength was analysed by using different models. > Neutral species activity coefficient was determined by distribution measurements. > Acid-base behaviour of this ligand class was modelled. - Abstract: The acid-base properties of four aminophenol derivatives, namely m-aminophenol (L1), 4-amino-2-hydroxytoluene (L2), 2-amino-5-ethylphenol (L3) and 5-amino-4-chloro-o-cresol (L4), are studied by potentiometric and titration calorimetric measurements in NaCl{sub (aq)} (0 {<=} I {<=} 3 mol . kg{sup -1}) at T = 298.15 K. The dependence of the protonation constants on ionic strength is modelled by the Debye-Hueckel, SIT (Specific ion Interaction Theory) and Pitzer equations. Therefore, the values of protonation constants at infinite dilution and the relative interaction coefficients are calculated. The dependence of protonation enthalpies on ionic strength is also determined. Distribution (2-methyl-1-propanol/aqueous solution) measurements allowed us to determine the Setschenow coefficients and the activity coefficients of neutral species. Experimental results show that these compounds behave in a very similar way, and common class parameters are reported, in particular for the dependence on ionic strength of both protonation constants and protonation enthalpies.

  19. Sludge Treatment Evaluation: 1992 Technical progress

    Energy Technology Data Exchange (ETDEWEB)

    Silva, L J; Felmy, A R; Ding, E R

    1993-01-01

    This report documents Fiscal Year 1992 technical progress on the Sludge Treatment Evaluation Task, which is being conducted by Pacific Northwest Laboratory. The objective of this task is to develop a capability to predict the performance of pretreatment processes for mixed radioactive and hazardous waste stored at Hanford and other US Department of Energy (DOE) sites. Significant cost savings can be achieved if radionuclides and other undesirable constituents can be effectively separated from the bulk waste prior to final treatment and disposal. This work is initially focused on chemical equilibrium prediction of water washing and acid or base dissolution of Hanford single-shell tank (SST) sludges, but may also be applied to other steps in pretreatment processes or to other wastes. Although SST wastes contain many chemical species, there are relatively few constituents -- Na, Al, NO[sub 3], NO[sub 2], PO[sub 4], SO[sub 4], and F -- contained in the majority of the waste. These constituents comprise 86% and 74% of samples from B-110 and U-110 SSTS, respectively. The major radionuclides of interest (Cs, Sr, Tc, U) are present in the sludge in small molal quantities. For these constituents, and other important components that are present in small molal quantities, the specific ion-interaction terms used in the Pitzer or NRTL equations may be assumed to be zero for a first approximation. Model development can also be accelerated by considering only the acid or base conditions that apply for the key pretreatment steps. This significantly reduces the number of chemical species and chemical reactions that need to be considered. Therefore, significant progress can be made by developing all the specific ion interactions for a base model and an acid dissolution model.

  20. Enhanced Geothermal Systems Research and Development: Models of Subsurface Chemical Processes Affecting Fluid Flow

    Energy Technology Data Exchange (ETDEWEB)

    Moller, Nancy; Weare J. H.

    2008-05-29

    Successful exploitation of the vast amount of heat stored beneath the earth’s surface in hydrothermal and fluid-limited, low permeability geothermal resources would greatly expand the Nation’s domestic energy inventory and thereby promote a more secure energy supply, a stronger economy and a cleaner environment. However, a major factor limiting the expanded development of current hydrothermal resources as well as the production of enhanced geothermal systems (EGS) is insufficient knowledge about the chemical processes controlling subsurface fluid flow. With funding from past grants from the DOE geothermal program and other agencies, we successfully developed advanced equation of state (EOS) and simulation technologies that accurately describe the chemistry of geothermal reservoirs and energy production processes via their free energies for wide XTP ranges. Using the specific interaction equations of Pitzer, we showed that our TEQUIL chemical models can correctly simulate behavior (e.g., mineral scaling and saturation ratios, gas break out, brine mixing effects, down hole temperatures and fluid chemical composition, spent brine incompatibilities) within the compositional range (Na-K-Ca-Cl-SO4-CO3-H2O-SiO2-CO2(g)) and temperature range (T < 350°C) associated with many current geothermal energy production sites that produce brines with temperatures below the critical point of water. The goal of research carried out under DOE grant DE-FG36-04GO14300 (10/1/2004-12/31/2007) was to expand the compositional range of our Pitzer-based TEQUIL fluid/rock interaction models to include the important aluminum and silica interactions (T < 350°C). Aluminum is the third most abundant element in the earth’s crust; and, as a constituent of aluminosilicate minerals, it is found in two thirds of the minerals in the earth’s crust. The ability to accurately characterize effects of temperature, fluid mixing and interactions between major rock-forming minerals and hydrothermal and

  1. Solid-liquid stable phase equilibria of the ternary systems MgCl2 + MgB6O10+ H2O AND MgSO4 + MgB6O10 + H2O at 308.15 K

    Directory of Open Access Journals (Sweden)

    Lingzong Meng

    2014-03-01

    Full Text Available The solubilities and the relevant physicochemical properties of the ternary systems MgCl2 + MgB6O10 + H2O and MgSO4 + MgB6O10 + H2O at 308.15 K were investigated using an isothermal dissolution method. It was found that there is one invariant point, two univariant curves, and two crystallization regions of the systems. The systems belong to a simple co-saturated type, and neither double salts nor solid solutions were found. Based on the extended HW model and its temperature-dependent equations, the single-salt Pitzer parameters β(0, β(1, β(2 and CØ for MgCl2, MgSO4, and Mg(B6O7(OH6, the mixed ion-interaction parameters θCl,B6O10, θSO4,B6O10, ΨMg,Cl,B6O10, ΨMg,SO4,B6O10 of the systems at 308.15 K were fitted, In addition, the average equilibrium constants of the stable equilibrium solids at 308.15 K were obtained by a method using the activity product constant. Then the solubilities of the ternary systems are calculated. The calculated solubilities agree well with the experimental values.

  2. Modelling coupled chemico-osmotic and advective-diffusive transport of nitrate salts in the Callovo-Oxfordian Clay

    Science.gov (United States)

    Baechler, S.; Croisé, J.; Altmann, S.

    2012-12-01

    Chemico-osmosis is a recognized phenomenon taking place in clay mineral-rich sedimentary formations and a number of questions have been raised concerning its potential effects on pressure fields in and around underground radioactive waste repositories installed in such formations. Certain radioactive waste packages contain large quantities of nitrate salts whose release might result in the presence of highly concentrated salt solutions in the disposal cells, during their resaturation after closure of the facility. This would lead to large solute concentration gradients within the formation's porewater which could then potentially induce significant chemico-osmotic fluxes. In this paper, we assess the impact of chemico-osmotic fluxes on the water pressure during the post-closure period of a typical disposal cell for intermediate-level, long-lived bituminised radioactive waste in the Callovo-Oxfordian Clay formation. A numerical model of chemico-osmotic water flow and solute transport has been developed based on the work of Bader and Kooi (2005) [5], and including Bresler's dependence of osmotic efficiency on concentration and compaction state [9]. Model validity has been extended to highly concentrated solutions by incorporating a concentration-dependent activity coefficient, based on the Pitzer's equations. Results show that due to the strong dependence of the osmotic coefficient on concentration, the impact of chemico-osmosis on water flow and on the pressure field around the disposal cell is relatively low. A maximum overpressure of the order of 1 MPa was obtained. No difference in the simulation results were noticed for disposal cell solutions having concentrations higher than 1 M NaNO3. Differences between simulations were found to be almost entirely due to Bresler's relationship i.e., the model of the dependence between osmotic efficiency and concentration, and only slightly on the activity coefficient correction. Questions remain regarding the appropriate

  3. Models

    DEFF Research Database (Denmark)

    Juel-Christiansen, Carsten

    2005-01-01

    Artiklen fremhæver den visuelle rotation - billeder, tegninger, modeller, værker - som det privilligerede medium i kommunikationen af ideer imellem skabende arkitekter......Artiklen fremhæver den visuelle rotation - billeder, tegninger, modeller, værker - som det privilligerede medium i kommunikationen af ideer imellem skabende arkitekter...

  4. EQPT, a data file preprocessor for the EQ3/6 software package: User`s guide and related documentation (Version 7.0); Part 2

    Energy Technology Data Exchange (ETDEWEB)

    Daveler, S.A.; Wolery, T.J.

    1992-12-17

    EQPT is a data file preprocessor for the EQ3/6 software package. EQ3/6 currently contains five primary data files, called datao files. These files comprise alternative data sets. These data files contain both standard state and activity coefficient-related data. Three (com, sup, and nea) support the use of the Davies or B-dot equations for the activity coefficients; the other two (hmw and pit) support the use of Pitzer`s (1973, 1975) equations. The temperature range of the thermodynamic data on these data files varies from 25{degrees}C only to 0-300{degrees}C. The principal modeling codes in EQ3/6, EQ3NR and EQ6, do not read a data0 file, however. Instead, these codes read an unformatted equivalent called a data1 file. EQPT writes a datal file, using the corresponding data0 file as input. In processing a data0 file, EQPT checks the data for common errors, such as unbalanced reactions. It also conducts two kinds of data transformation. Interpolating polynomials are fit to data which are input on temperature adds. The coefficients of these polynomials are then written on the datal file in place of the original temperature grids. A second transformation pertains only to data files tied to Pitzer`s equations. The commonly reported observable Pitzer coefficient parameters are mapped into a set of primitive parameters by means of a set of conventional relations. These primitive form parameters are then written onto the datal file in place of their observable counterparts. Usage of the primitive form parameters makes it easier to evaluate Pitzer`s equations in EQ3NR and EQ6. EQPT and the other codes in the EQ3/6 package are written in FORTRAN 77 and have been developed to run under the UNIX operating system on computers ranging from workstations to supercomputers.

  5. Comparison of physics model for 600 MeV protons 290 MeV·{sup n-}1 oxygen ions on carbon in MCNPX

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Arim; Kim, Dong Hyun; Jung, Nam Suk; Oh, Joo Hee [Pohang Accelerator Laboratory, POSTECH, Pohang (Korea, Republic of); Oranj, Leila Mokhtari [Pohang University of Science and Technology, Pohang (Korea, Republic of)

    2016-06-15

    With the increase in the number of particle accelerator facilities under either operation or construction, the accurate calculation using Monte Carlo codes become more important in the shielding design and radiation safety evaluation of accelerator facilities. The calculations with different physics models were applied in both of cases: using only physics model and using the mix and match method of MCNPX code. The issued conditions were the interactions of 600 MeV proton and 290 MeV·{sup n-}1 oxygen with a carbon target. Both of cross-section libraries, JENDL High Energy File 2007 (JENDL/HE-2007) and LA150, were tested in this calculation. In the case of oxygen ion interactions, the calculation results using LAQGSM physics model and JENDL/HE-2007 library were compared with D. Satoh's experimental data. Other Monte Carlo calculations using PHITS and FLUKA codes were also carried out for further benchmarking study. It was clearly found that the physics models, especially intra-nuclear cascade model, gave a great effect to determine proton-induced secondary neutron spectrum in MCNPX code. The variety of physics models related to heavy ion interactions did not make big difference on the secondary particle productions. The variations of secondary neutron spectra and particle transports depending on various physics models in MCNPX code were studied and the result of this study can be used for the shielding design and radiation safety evaluation.

  6. Modelling

    CERN Document Server

    Spädtke, P

    2013-01-01

    Modeling of technical machines became a standard technique since computer became powerful enough to handle the amount of data relevant to the specific system. Simulation of an existing physical device requires the knowledge of all relevant quantities. Electric fields given by the surrounding boundary as well as magnetic fields caused by coils or permanent magnets have to be known. Internal sources for both fields are sometimes taken into account, such as space charge forces or the internal magnetic field of a moving bunch of charged particles. Used solver routines are briefly described and some bench-marking is shown to estimate necessary computing times for different problems. Different types of charged particle sources will be shown together with a suitable model to describe the physical model. Electron guns are covered as well as different ion sources (volume ion sources, laser ion sources, Penning ion sources, electron resonance ion sources, and H$^-$-sources) together with some remarks on beam transport.

  7. model

    African Journals Online (AJOL)

    trie neural construction oí inoiviouo! unci communal identities in ... occurs, Including models based on Information processing,1 ... Applying the DSM descriptive approach to dissociation in the ... a personal, narrative path lhal connects personal lo ethnic ..... managed the problem in the context of the community, using a.

  8. A thermodynamic model based on ab initio intermolecular potential to predict the equilibrium condition of methane hydrate under the influence of temperature, pressure, salinity and capillary force%利用量子力学势能数据预测温度、压力、盐度和沉积物孔径对甲烷水合物形成和分解的影响

    Institute of Scientific and Technical Information of China (English)

    陈雅丽; 段振豪; 孙睿; 毛世德; 张驰

    2009-01-01

    介绍一个预测不同温度、压力、盐度和沉积物毛细管孔径条件下甲烷水合物-溶液-气体多相平衡模型.该模型以Van der Waals和 Platteeuw热力学模型、量子力学从头算粒子相互作用势能、DMW-92状态方程和Pitzer电解质理论为基础,能在很宽广温压范围内预测温度、压力、盐度和毛细管力对甲烷水合物形成和分解的影响.通过对比本模型的预测结果与实验数据,可知本模型能够准确地预测海水和多孔介质中甲烷水合物的相平衡条件.对于一定盐度下多孔介质中甲烷水合物的形成温压条件的在线计算可浏览: www.geochem-model.org/models.htm.%A thermodynamic model is presented for predicting the multi-phase equilibria of methane hydrate, liquid and vapor phases under conditions of different temperature, pressure, salinity and pore sizes. The model is based on Van der Waals - Platteeuw model, angle-dependent ab initio intermolecular potentials, DMW-92 equation of state and Pitzer theory. Comparison with the experimental data shows that this model can predict the equilibrium p-T condition of CH_4 hydrate in seawater and porous media with high accuracy. Online calculations of the p-T condition for the formation of methane hydrate at a given salinity and pore sizes of sediments is available on: www.geochem-model.org/models.htm.

  9. Thermodynamic model for equilibrium solubility of gibbsite in concentrated NaOH solutions%三水铝石在氢氧化钠溶液中的平衡溶解度热力学模型

    Institute of Scientific and Technical Information of China (English)

    李小斌; 阎丽; 周秋生; 刘桂华; 彭志宏

    2012-01-01

    针对拜耳法生产氧化铝过程中最为重要的NaAl(OH)4-NaOH-H2O体系,构建三水铝石溶解于氢氧化钠溶液的反应平衡常数的理论模型,并得出电解质NaAl(OH)4新的Pitzer模型参数和NaOH-NaAl(OH)4-H2O体系的热力学混合参数(温度范围298.15~373.15 K).将所得模型和参数对NaAl(OH)4-NaOH-H2O体系进行适用性分析.结果表明:将该理论模型用来计算三水铝石溶解反应的平衡常数是适用且准确的;电解质NaAl(OH)4的Pitzer模型参数β(0)(NaAl(OH)4)、β(1)(NaAl(OH)4)和CΦ(NaAl(OH)4),Al(OH)4与OHˉ的二离子相互作用参数θ(OHˉAl(OH)4ˉ),以及Al(OH)4ˉ与OHˉ和Na+的三离子相互作用参数Ψ(Na+OHˉAl(OH)4-)均与温度相关;当温度在298.15~373.15 K时,预测三水铝石溶解于氢氧化钠溶液的平衡溶解度是可行的.%The thermodynamic properties of the most important NaOH-NaAl(OH)4-H2O system in Bayer process for alumina production were investigated.A theoretical model for calculating the equilibrium constant of gibbsite dissolved in sodium hydroxide solution was proposed.New Pitzer model parameters and mixing parameters for the system NaOH-NaAl(OH)4-H2O were yielded and tested in the temperature range of 298.15-373.15 K.The results show that the proposed model for calculating the equilibrium constant of gibbsite dissolution is applicable and accurate.The obtained Pitzer model parameters of β(0)(NaAl(OH)4),β(1)(NaAl(OH)4),CΦ(NaAl(OH)4) for NaAl(OH)4,the binary mixing parameter of θ(OH-Al(OH)4-) for Al(OH)4- with OH-,and the ternary mixing parameter of Ψ(Na+OH-Al(OH)4 ) for Al(OH)4 with OH and Na+ are temperature-dependent.The prediction of the equilibrium solubility of gibbsite dissolved in sodium hydroxide solution was feasible in the temperature range of 298.15-373.15 K.

  10. Description of input and examples for PHREEQC version 3: a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations

    Science.gov (United States)

    Parkhurst, David L.; Appelo, C.A.J.

    2013-01-01

    PHREEQC version 3 is a computer program written in the C and C++ programming languages that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC implements several types of aqueous models: two ion-association aqueous models (the Lawrence Livermore National Laboratory model and WATEQ4F), a Pitzer specific-ion-interaction aqueous model, and the SIT (Specific ion Interaction Theory) aqueous model. Using any of these aqueous models, PHREEQC has capabilities for (1) speciation and saturation-index calculations; (2) batch-reaction and one-dimensional (1D) transport calculations with reversible and irreversible reactions, which include aqueous, mineral, gas, solid-solution, surface-complexation, and ion-exchange equilibria, and specified mole transfers of reactants, kinetically controlled reactions, mixing of solutions, and pressure and temperature changes; and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for differences in composition between waters within specified compositional uncertainty limits. Many new modeling features were added to PHREEQC version 3 relative to version 2. The Pitzer aqueous model (pitzer.dat database, with keyword PITZER) can be used for high-salinity waters that are beyond the range of application for the Debye-Hückel theory. The Peng-Robinson equation of state has been implemented for calculating the solubility of gases at high pressure. Specific volumes of aqueous species are calculated as a function of the dielectric properties of water and the ionic strength of the solution, which allows calculation of pressure effects on chemical reactions and the density of a solution. The specific conductance and the density of a solution are calculated and printed in the output file. In addition to Runge-Kutta integration, a stiff ordinary differential equation solver (CVODE) has been included for kinetic calculations with multiple rates that occur at widely different time scales

  11. Thermodynamics of ion-exchange between Na{sup +}/Sr{sup 2+} solutions and the zeolite mineral clinoptilolite

    Energy Technology Data Exchange (ETDEWEB)

    Pabalan, R.T.; Bertetti, F.P. [Southwest Research Institute, San Antonio, TX (United States)

    1994-12-31

    Ion-exchange experiments were conducted at 25{degrees}C between the zeolite mineral clinoptilolite and aqueous solutions of varying equivalent ratios of Na{sup +} and Sr{sup 2+} and total concentrations of 0.005, 0.05, and 0.5 N. The experiments were designed to investigate the effects of changes in total solution concentration and in the relative concentrations of exchangeable cations on the following ion-exchange equilibrium: Sr{sup 2+} + 2NaZ {r_reversible} SrZ{sub 2} + 2Na{sup +}. Using the isotherm data at 0.05 N solution concentration, a thermodynamic model for the ion-exchange reaction was derived using a Margules formulation for the activity coefficients of zeolite components and the Pitzer ion-interaction approach for activity coefficients of aqueous ions. The results of the forward experiments showed that the ion-exchange isotherm strongly depends on the total solution concentration. Additional experiments demonstrated that the above ion-exchange reaction is reversible. The derived equilibrium constant, K, and Gibbs energy of ion-exchange, {Delta}G{sup 0}, are equal to 0.321{+-}0.021 and 2,820 {+-} 170 J/mol, respectively. Using thermodynamic parameters derived from the 0.05 N isotherm experiment, the model was used to predict isotherm values at 0.005 and 0.5 N, which showed excellent agreement with measured data. Because the thermodynamic model used in this study can be easily extended to ternary and more complicated mixtures, it may be useful for modeling ion-exchange equilibria in multicomponent geochemical systems.

  12. Ammonium ion interaction with conditioned natural zeolite with silver and its effect on the disinfection of polluted water in front of a consortium of gram (+) and gram (-) microorganisms; Interaccion del ion amonio con zeolita natural acondicionada con plata y su efecto sobre la desinfeccion de agua contaminada frente a un consorcio de microorganismos gram (+) y gram (-)

    Energy Technology Data Exchange (ETDEWEB)

    Gonzaga G, V. E.

    2013-07-01

    Clinoptilolite zeolite material is a relative abundance in Mexico, which has ion exchange properties, therefore, has the ability to retain metal ions giving it an application in the process of disinfecting of water contaminated with pathogenic microorganisms. In this research, we conducted a study of disinfection of water contaminated with a microbial consortium, from a zeolite rock clinoptilolite from a deposit located in the State of Guerrero. Initially, the zeolite prepared by the grinding and sieving, for conditioning with NaCl and subsequently with AgNO{sub 3}, finally to be characterized using the techniques of scanning electron microscopy and X-ray diffraction. Tests using columns packed with zeolite material, the effect of zeolite bactericidal conditioned with silver (ZGAg) against a microbial consortium consisting of Escherichia coli and Sthapyloccocus aureus in aqueous solution in the presence of ammonium ions used to increase the ion exchange with zeolite fitted with silver. To describe curves disinfecting a continuous flow system is adapted Gu pta model, which describes the kinetics and equilibrium adsorption process, considering the microorganisms as the adsorbate and the sanitizing agent (conditioned with silver zeolite) as the adsorbent. Characterization results show that in the scanning electron microscopy (Sem), no changes were obtained on the morphology of typical clinoptilolite crystals before and after that was modified with sodium and then with silver, it is worth mentioning however that fitted with silver zeolite (ZGAg), small particles are seen on the zeolite material which when analyzed by energy dispersive spectroscopy (EDS), we found a high concentration of Ag +. The disinfection period is increased as the concentration increased ammonium ions, this behavior is attributed to the ion exchange that occurs between the ammonium ions and silver ions. A lower percentage of inactivation is due, therefore, to a lesser amount of money available to

  13. Geant4 models for simulation of hadron/ion nuclear interactions at moderate and low energies.

    Science.gov (United States)

    Ivantchenko, Anton; Ivanchenko, Vladimir; Quesada, Jose-Manuel; Wright, Dennis

    The Geant4 toolkit is intended for Monte Carlo simulation of particle transport in media. It was initially designed for High Energy Physics purposes such as experiments at the Large Hadron Collider (LHC) at CERN. The toolkit offers a set of models allowing effective simulation of cosmic ray interactions with different materials. For moderate and low energy hadron/ion interactions with nuclei there are a number of competitive models: Binary and Bertini intra-nuclear cascade models, quantum molecular dynamic model (QMD), INCL/ABLA cascade model, and Chiral Invariant Phase Space Decay model (CHIPS). We report the status of these models for the recent version of Geant4 (release 9.3, December 2009). The Bertini cascade in-ternal cross sections were upgraded. The native Geant4 precompound and deexcitation models were used in the Binary cascade and QMD. They were significantly improved including emis-sion of light fragments, the Fermi break-up model, the General Evaporation Model (GEM), the multi-fragmentation model, and the fission model. Comparisons between model predictions and data for thin target experiments for neutron, proton, light ions, and isotope production are presented and discussed. The focus of these validations is concentrated on target materials important for space missions.

  14. The dissolution of synthetic Na-boltwoodite in sodium carbonate solutions

    Science.gov (United States)

    Ilton, Eugene S.; Liu, Chongxuan; Yantasee, Wassana; Wang, Zheming; Moore, Dean A.; Felmy, Andrew R.; Zachara, John M.

    2006-10-01

    Uranyl silicates such as uranophane and Na-boltwoodite appear to control the solubility of uranium in certain contaminated sediments at the US Department of Energy Hanford site [Liu, C., Zachara, J.M., Qafoku, O., McKinley, J.P., Heald, S.M., Wang, Z. 2004. Dissolution of uranyl microprecipitates in subsurface sediments at Hanford Site, USA. Geochim. Cosmochim. Acta68, 4519-4537.]. Consequently, the solubility of synthetic Na-boltwoodite, Na(UO 2)(SiO 3OH) · 1.5H 2O, was determined over a wide range of bicarbonate concentrations, from circumneutral to alkaline pH, that are representative of porewater and groundwater compositions at the Hanford site and calcareous environments generally. Experiments were open to air. Results show that Na-boltwoodite dissolution was nearly congruent and its solubility and dissolution kinetics increased with increasing bicarbonate concentration and pH. A consistent set of solubility constants were determined from circumneutral pH (0 added bicarbonate) to alkaline pH (50 mM added bicarbonate). Average logKspo=5.86±0.24 or 5.85 ± 0.0.26; using the Pitzer ion-interaction model or Davies equation, respectively. These values are close to the one determined by [Nguyen, S.N., Silva, R.J., Weed, H.C., Andrews, Jr., J.E., 1992. Standard Gibbs free energies of formation at the temperature 303.15 K of four uranyl silicates: soddyite, uranophane, sodium boltwoodite, and sodium weeksite. J. Chem. Thermodynamics24, 359-376.] under very different conditions (pH 4.5, Ar atmosphere).

  15. Modeling of Mid-IR Amplifier Based on an Erbium-Doped Chalcogenide Microsphere

    Directory of Open Access Journals (Sweden)

    P. Bia

    2012-01-01

    Full Text Available An optical amplifier based on a tapered fiber and an Er3+-doped chalcogenide microsphere is designed and optimized. A dedicated 3D numerical model, which exploits the coupled mode theory and the rate equations, is used. The main transitions among the erbium energy levels, the amplified spontaneous emission, and the most important secondary transitions pertaining to the ion-ion interactions have been considered. Both the pump and signal beams are efficiently injected and obtained by a suitable design of the taper angle and the fiber-microsphere gap. Moreover, a good overlapping between the optical signals and the rare-earth-doped region is also obtained. In order to evaluate the amplifier performance in reduced computational time, the doped area is partitioned in sectors. The obtained simulation results highlight that a high-efficiency midinfrared amplification can be obtained by using a quite small microsphere.

  16. Thermal stability and modeling of lithium ion batteries

    Science.gov (United States)

    Botte, Gerardine Gabriela

    2000-10-01

    First-principles mathematical models were developed to examine the effect of the lithium-lithium ion interactions inside the anode particles on the performance of a lithium foil cell. Two different models were developed: the chemical potential model (CPM) that includes the lithium-lithium ion interactions inside the anode particles and the diffusion model (DIM) that does not include the interactions. Significant differences in the thermal and electrochemical performance of the cell were observed between the two approaches. The temperature of the cell predicted by the DFM is higher than the one predicted by the CPM at a given capacity. The discharge time of the cell predicted by the DFM is shorter than the one predicted by the CPM. The results indicate that the cell needs to be modeled using the CPM approach especially at high discharge rates. An evaluation of the numerical techniques, control volume formulation (CVF) and finite difference method (FDM), used for the models was performed. It is shown that the truncation error is the same for both methods when the boundary conditions are of the Dirichlet type, the system of equations are linear and represented in Cartesian coordinates. A new technique to analyze the accuracy of the methods is presented. The only disadvantage of the FDM is that it failed to conserve mass for a small number of nodes when both boundary conditions include a derivative term whereas the CVF did conserve mass for these cases. However, for a large number of nodes the FDM provides mass conservation. It is important to note that the CVF has only (DeltaX) order of accuracy for a Neumann type boundary condition whereas the FDM has (DeltaX) 2 order. The second topic of this dissertation presents a study of the thermal stability of LiPF6 EC:EMC electrolyte for lithium ion batteries. A differential scanning calorimeter (DSC) was used to perform the study of the electrolyte. For first time, the effect of different variables on its thermal stability

  17. Isopiestic Investigation of the Osmotic and Activity Coefficients of {yMgCl2 + (1 - y)MgSO4}(aq) and the Osmotic Coefficients of Na2SO4.MgSO4(aq) at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Miladinovic, J; Ninkovic, R; Todorovic, M; Rard, J A

    2007-06-06

    Isopiestic vapor pressure measurements were made for {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions with MgCl{sub 2} ionic strength fractions of y = 0, 0.1997, 0.3989, 0.5992, 0.8008, and (1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements for the mixtures cover the ionic strength range I = 0.9794 to 9.4318 mol {center_dot} kg{sup -1}. In addition, isopiestic measurements were made with NaCl(aq) as reference standard for mixtures of {l_brace}xNa{sub 2}SO{sub 4} + (1-x)MgSO{sub 4}{r_brace}(aq) with the molality fraction x = 0.50000 that correspond to solutions of the evaporite mineral bloedite (astrakanite), Na{sub 2}Mg(SO{sub 4}){sub 2} {center_dot} 4H{sub 2}O(cr). The total molalities, m{sub T} = m(Na{sub 2}SO{sub 4}) + m(MgSO{sub 4}), range from m{sub T} = 1.4479 to 4.4312 mol {center_dot} kg{sup -1} (I = 5.0677 to 15.509 mol {center_dot} kg{sup -1}), where the uppermost concentration is the highest oversaturation molality that could be achieved by isothermal evaporation of the solvent at 298.15 K. The parameters of an extended ion-interaction (Pitzer) model for MgCl2(aq) at 298.15 K, which were required for an analysis of the {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) mixture results, were evaluated up to I = 12.025 mol {center_dot} kg{sup -1} from published isopiestic data together with the six new osmotic coefficients obtained in this study. Osmotic coefficients of {l_brace}yMgCl{sub 2} + (1-y)MgSO{sub 4}{r_brace}(aq) solutions from the present study, along with critically-assessed values from previous studies, were used to evaluate the mixing parameters of the extended ion-interaction model.

  18. Effect of Iron(II) Ion Interactions on Silicon Nanoparticle Electronic Structure

    Science.gov (United States)

    Mantey, Kevin; Nayfeh, Munir

    2010-03-01

    A better understanding of the interaction of silicon nanoparticles with ions can lead to diverse applications including biomedical sensing, filtering, and optoelectronics. Density functional theory is employed to investigate a simple ion test case, the interaction of an Iron(II) ion with a 1nm silicon nanoparticle (Si29H24). In the ground state the iron atom is found to sit below a six membered silicon ring on the particle surface. The effect on the molecular orbitals and charge distribution is presented, and time dependent density functional theory is used to investigate the excited state energy levels and oscillator strengths compared to the silicon nanoparticle alone. Absorption measurements of Iron(II) ions in solution with silicon nanoparticles are made for comparison.

  19. The effect of mineral-ion interactions on soil hydraulic conductivity

    Science.gov (United States)

    The reuse of winery wastewater (WW) for irrigation could provide an alternative water source for wine production. The shift of many wineries and other food processing industries to K+-based cleaners requires studies on the effects of K+ on soil hydraulic conductivity (HC). Soils of contrasting mine...

  20. Muon pair production in heavy ion interactions at 200 GeV per nucleon

    Energy Technology Data Exchange (ETDEWEB)

    Drapier, O. (Inst. de Physique Nucleaire de Lyon, IN2P3-CNRS et Univ. Claude Bernard, 69 - Villeurbanne (France)); Abreu, M.C.; Baglin, C.; Baldisseri, A.; Baldit, A.; Bedjidian, M.; Bordalo, P.; Bussiere, A.; Busson, P.; Cases, R.; Castor, J.; Chambon, T.; Charlot, C.; Chaurand, B.; Contardo, D.; Descroix, E.; Devaux, A.; Drapier, O.; Fargeix, J.; Felgeyrolles, X.; Ferreira, R.; Force, P.; Fredj, L.; Gago, J.M.; Gerschel, C.; Gorodetzky, P.; Grosdidier, B.; Grossiord, J.Y.; Guichard, A.; Guillaud, J.P.; Haroutunian, R.; Jouan, D.; Kluberg, L.; Kossakowski, R.; Landaud, G.; Liaud, P.; Lourenco, C.; Papillon, S.; Peralta, L.; Pizzi, J.R.; Racca, C.; Ramos, S.; Romana, A.; Salmeron, R.A.; Sonderegger, P.; Staley, F.; Silva, S.; Tarrago, X.; Varela, J.; Vazeille, F.; NA38 Collaboration

    1992-07-20

    The NA38 experiment measures muon pair production in 200 GeV per nucleon nucleus-nucleus interactions at the CERN SPS. Dimuon production is studied as a function of the neutral transverse energy produced in the collisions, which reflects the energy density reached in the interactions. The J/[psi] yield relative to muon pairs in the mass continuum decreases with increasing energy density. The atomic number dependence of the cross sections has been studied using the parametrization [sigma][proportional to] (A[sub proj.]A[sub targ.])[sup [alpha

  1. Conditions for Debris-Background Ion Interactions and Collisionless Shock Wave Generation

    Energy Technology Data Exchange (ETDEWEB)

    Winske, Dan [Los Alamos National Laboratory; Cowee, Misa [Los Alamos National Laboratory

    2012-07-10

    We use hybrid simulations and simple theoretical arguments to determine when debris ions streaming relative to background ions in a collisionless, magnetized plasma couple strongly enough to generate a magnetosonic shock wave. We consider three types of configurations: one-dimensional, the two-dimensional extension of the 1-D case, and a more complex 2-D geometry that contains some effects that would be found in a laser-produced, laboratory plasma. We show that the simulation results as well as previous Russian and LLNL results reduce to a simple condition (R{sub m}/{rho}{sub d} = equal mass radius/debris ion gyroradius {ge} 0.7) for the generation of a shock wave. Strong debris interaction with the background is characterized by the formation of a magnetic pulse that steepens and speeds up as it encounters the debris ions deflected by the magnetic field. The pulse further evolves into a shock. As the earlier work has indicated, the process also involves the generation of a transverse electric field perpendicular to the flow and the magnetic field that accelerates the background ions radially outward, which in turn causes the speedup of the pulse. With electric and magnetic field probes, the UCLA laser experiments should be able to detect these signatures of coupling as well as the generation of the shock wave.

  2. Study of Isospin Correlation in High Energy Heavy Ion Interactions with the RHIC PHENIX. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Y.

    2003-06-08

    This report describes the research work performed under the support of the DOE research grant E-FG02-97ER4108. The work is composed of three parts: (1) Visual analysis and quality control of the Micro Vertex Detector (MVD) of the PHENIX experiments carried out of Brookhaven National Laboratory. (2) Continuation of the data analysis of the EMU05/09/16 experiments for the study of the inclusive particle production spectra and multi-particle correlation. (3) Exploration of a new statistical means to study very high-multiplicity of nuclear-particle ensembles and its perspectives to apply to the higher energy experiments.

  3. Structural dynamics of PAH molecules upon energetic photon or ion interactions

    NARCIS (Netherlands)

    Reitsma, Geert

    2014-01-01

    Polycyclische aromatische koolwaterstoffen (PAHs) vormen een hele bijzondere familie van moleculen. PAHs bestaan uit ringen van koolstofatomen en hebben waterstofatomen op de randen. Zo ontstaan platte en heel erg stabiele moleculen. Deze moleculen komen overal voor, bijvoorbeeld in uitlaatgassen en

  4. Precision measurement of electronic ion-ion interactions between neighboring Eu3+ optical centers.

    Science.gov (United States)

    Ahlefeldt, R L; McAuslan, D L; Longdell, J J; Manson, N B; Sellars, M J

    2013-12-13

    We report measurements of discrete excitation-induced frequency shifts on the 7F0→5D0 transition of the Eu+ center in La:Lu:EuCl3·6D2O resulting from the optical excitation of neighboring Eu3+ ions. Shifts of up to 46.081±0.005  MHz were observed. The magnitude of the interaction between neighboring ions was found to be significantly larger than expected from the electric dipole-dipole mechanism often observed in rare earth systems. We show that a large network of interacting and individually addressable centers can be created by lightly doping crystals otherwise stoichiometric in the optically active rare earth ion, and that this network could be used to implement a quantum processor with more than ten qubits.

  5. Fragment Produced by Nuclear Reaction of Heavy Ions Interacted with Tissue-equivalent Biological Material

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In heavy ion therapy and radiation biological effects the nuclear fragments from the heavy ion collisions may cause a significant alteration of the radiation field. Nuclear collision between beam particles and tissue nuclei along the penetration path of high-energy ions in tissue or biological-equivalent material causes a loss

  6. Series solution to the laser-ion interaction in a Raman-type configuration

    CERN Document Server

    Feng, M

    2001-01-01

    The Raman interaction of a trapped ultracold ion with two travelling wave lasers is studied analytically with series solutions, in the absence of the rotating wave approximation (RWA) and the restriction of both the Lamb-Dicke limit and the weak excitation regime. The comparison is made between our solutions and those under the RWA to demonstrate the validity region of the RWA. As a practical example, the preparation of Schr\\"odinger-cat states with our solutions is proposed beyond the weak excitation regime.

  7. A multipassage spectrometer for the study of electron-ion interactions in the EBIS

    Science.gov (United States)

    Kleinod, M.; Dietrich, J.; Lakatos, A.; Langbein, I.; Becker, R.

    1992-04-01

    A multipassage magnetic spectrometer has been constructed which allows selection of a specific high charge state from the extracted ion pulse of our electron beam ion source (EBIS) and to reinject it in the emptied source, now using the electron beam of meanwhile changed energy as a target of free electrons for the study of ionization, dielectronic recombination (DR), or radiative electron capture (REC). The spectrometer consists of a H-magnet with round pole pieces and 4 identical arrangements of achromatic lenses and mirrors under 90° forming a versatile ion switchyard with the possibility of recirculation. The chromaticity of the recirculating transport system and the dispersion of this spectrometer are adjustable by electric potentials on suitably placed electrostatic deflectors inside of the magnetic field. For the injection of ions from an external ion source into the EBIS and to the beam lines, the mirror potentials are pulsed accordingly.

  8. Quantum Dynamics of a Single Trapped Ion Interacting with Standing Laser Pulses

    Institute of Scientific and Technical Information of China (English)

    LIFei; HAIWen-Hua; CHONGGui-Shu; XIEQiong-Tao

    2004-01-01

    A classically chaotic system consisting of a Paul trapped ion and a sequences of standing laser pulses is treated quantum-mechanically. Under the circumstance of time-dependence, we derive the transition probability from the ion's motional state n to n', and find, in the first-order approximation, the classically chaotic character disappears.Theoretical analysis and numerical calculations show that by regulating the phase parameter Ф we can control thetransition probability. When Ф reaches some specific values, the transition from the state n to n' is forbidden and, for some laser periods, resonance occurs, which leads to the corresponding transitions between different motional states.The time-evolution of an initial motional state |ψz) just over one period is also studied in detail.

  9. Quantum Dynamics of a Single Trapped Ion Interacting with Standing Laser Pulses

    Institute of Scientific and Technical Information of China (English)

    LI Fei; HAI Wen-Hua; CHONG Gui-Shu; XIE Qiong-Tao

    2004-01-01

    A classically chaotic system consisting of a Paul trapped ion and a sequences of standing laser pulses is treated quantum-mechanically. Under the circumstance of time-dependence, we derive the transition probability from the ion's motional state n to n', and find, in the first-order approximation, the classically chaotic character disappears.Theoretical analysis and numerical calculations show that by regulating the phase parameter φ we can control the transition probability. When φ reaches some specific values, the transition from the state n to n' is forbidden and, for some laser periods, resonance occurs, which leads to the corresponding transitions between different motional states.

  10. Motional Quantum State Engineering Via a Single Laser-ion Interaction

    Institute of Scientific and Technical Information of China (English)

    ZHENG Shibiao

    2001-01-01

    We propose a scheme to prepare superpositions of several Fock states for the one-dimensional motion of a trapped ion. In the scheme the ion is simultaneously excited by N+1 laser beams, with the nth laser tuned to the nth upper vibrational sideband. After a short interaction time, a measurement of the internal state may project the vibrational motion onto a superposition of the first N+1 Fock states. The scheme can be easily generalized to synthesize entangled states for the two-dimensional ion motion.

  11. Highly charged ions interacting with carbon surfaces : An influence of surface structure?

    NARCIS (Netherlands)

    Morgenstern, R; Winters, D; Schlatholter, T; Hoekstra, R

    Auger electron spectroscopy has been used to investigate the reaction of various carbon surfaces - including fullerene covered metal surfaces - on the impact of highly charged ions. An influence of the electronic surface structure on the interaction is clearly observed. However, the goal of

  12. Copper(II) ions interactions in the systems with triamines and ATP. Potentiometric and spectroscopic studies.

    Science.gov (United States)

    Hoffmann, S K; Goslar, J; Bregier-Jarzebowska, R; Gasowska, A; Zalewska, A; Lomozik, L

    2017-09-09

    The mode of interaction and thermodynamic stability of complexes formed in binary and ternary Cu(II)/ATP/triamines systems were studied using potentiometric and spectroscopic (NMR, EPR, UV-Vis) methods. It was found that in binary metal-free systems ATP/HxPA species are formed (PA: Spd=spermidine or 3,3-tri=1,7-diamino-4-azaheptane) where the phosphate groups from nucleotides are preferred negative centers and protonated amine groups of amines are positive centers of reaction. In the ternary systems Cu/ATP/Hx(PA) as well as Cu/(ATP)(PA) species are formed. The type of the formed Cu(II) complexes depends on pH of the solution. For a low pH value the complexation appears between Cu(II) and ATP molecules via oxygen atoms of phosphate groups. For a very high pH value, where ATP is hydrolyzed, the Cu(II) ions are bound to the nitrogen atoms of polyamine molecules. We did not detect any direct coordination of the N7 nitrogen atom of adenosine to Cu(II) ions. It means that the CuN7 interaction is an indirect type and can be due to noncovalent interplay including water molecule. EPR studies were performed at glassy state (77K) after a fast freezing both for binary and ternary systems. The glassy state EPR spectra do not reflect species identified in titration studies indicating significant effect of rapid temperature decrease on equilibrium of Cu(II) complexes. We propose the molecular structure of all the studied complexes at the glassy state deduced from EPR and optical spectroscopy results. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Silicon ion interactions measured in the E-810 TPC at the AGS

    Energy Technology Data Exchange (ETDEWEB)

    Love, W.A.; Eiseman, S.E.; Etkin, A.; Foley, K.J.; Hackenburg, R.W.; Longacre, R.S.; Morris, T.W.; Platner, E.D.; Saulys, A.C. (Brookhaven National Lab., Upton, NY (USA)); Bonner, B.E.; Buchanan, J.A.; Chiou, C.N.; Clement, J.M.; Corcoran, M.D.; Kruk, J.W.; Mutchler, G.S.; Nessi, M.; Nessi-Tedaldi, F.; Roberts, J.B. (Rice Univ., Houston, TX (USA)); Chan, C.S.; Kramer, M.A.; Zhao, K. (City Univ. of New York, NY (USA)); Hallman, T.J.; Madansky, L. (Johns Hopkins Univ., Baltimore, MD (USA)); Lindenbaum, S.J. (Brookhaven National Lab., Upton, NY (USA) City Univ. of New York, NY (USA)); E-810 Collaboration

    1991-04-01

    The tracking detector of AGS Experiment 810 is a three-piece Time Projection Chamber (TPC) which measures all charged tracks in the forward hemisphere of the nucleon-nucleon center of mass system, i.e. forward of 20 degrees in the lab. A cut at multiplicity 50 was used to select more central collisions, yielding 2291 events from the gold sample, 2170 from the copper. This corresponds to cross sections of 0.59 and 0.20 barns, respectively, defining the 'central' sample for the charged particle distributions presented here. (orig./HSI).

  14. New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

    Directory of Open Access Journals (Sweden)

    A. Zuend

    2011-09-01

    Full Text Available We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl, Br, NO3, HSO4, and SO42−. Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization

  15. New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

    Directory of Open Access Journals (Sweden)

    A. Zuend

    2011-05-01

    Full Text Available We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl, Br, NO3, HSO4, and SO42−. Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization

  16. Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.

    Science.gov (United States)

    Fulton, John L; Bylaska, Eric J; Bogatko, Stuart; Balasubramanian, Mahalingam; Cauët, Emilie; Schenter, Gregory K; Weare, John H

    2012-09-20

    First-principles dynamics simulations (DFT, PBE96, and PBE0) and electron scattering calculations (FEFF9) provide near-quantitative agreement with new and existing XAFS measurements for a series of transition-metal ions interacting with their hydration shells via complex mechanisms (high spin, covalency, charge transfer, etc.). This analysis does not require either the development of empirical interparticle interaction potentials or structural models of hydration. However, it provides consistent parameter-free analysis and improved agreement with the higher-R scattering region (first- and second-shell structure, symmetry, dynamic disorder, and multiple scattering) for this comprehensive series of ions. DFT+GGA MD methods provide a high level of agreement. However, improvements are observed when exact exchange is included. Higher accuracy in the pseudopotential description of the atomic potential, including core polarization and reducing core radii, was necessary for very detailed agreement. The first-principles nature of this approach supports its application to more complex systems.

  17. Complexation of Nd(III) with tetraborate ion and its effect on actinide (III) solubility in WIPP brine

    Energy Technology Data Exchange (ETDEWEB)

    Borkowski, Marian [Los Alamos National Laboratory; Richmann, Michael K [Los Alamos National Laboratory; Reed, Donald T [Los Alamos National Laboratory; Yongliang, Xiong [SNL

    2010-01-01

    The potential importance of tetraborate complexation on lanthanide(III) and actinide(III) solubility is recognized in the literature but a systematic study of f-element complexation has not been performed. In neodymium solubility studies in WIPP brines, the carbonate complexation effect is not observed since tetraborate ions form a moderately strong complex with neodymium(III). The existence of these tetraborate complexes was established for low and high ionic strength solutions. Changes in neodymium(III) concentrations in undersaturation experiments were used to determine the neodymium with tetraborate stability constants as a function of NaCl ionic strength. As very low Nd(III) concentrations have to be measured, it was necessary to use an extraction pre-concentration step combined with ICP-MS analysis to extend the detection limit by a factor of 50. The determined Nd(III) with borate stability constants at infinite dilution and 25 C are equal to log {beta}{sub 1} = 4.55 {+-} 0.06 using the SIT approach, equal to log {beta}{sub 1} = 4.99 {+-} 0.30 using the Pitzer approach, with an apparent log {beta}{sub 1} = 4.06 {+-} 0.15 (in molal units) at I = 5.6 m NaCl. Pitzer ion-interaction parameters for neodymium with tetraborate and SIT interaction coefficients were also determined and reported.

  18. Complexation of Nd(III) with tetraborate ion and its effect on actinide(III) solubility in WIPP brine

    Energy Technology Data Exchange (ETDEWEB)

    Borkowski, M.; Richmann, M.; Reed, D.T. [Earth and Environmental Sciences Div., Los Alamos National Lab., Carlsbad Operations, NM (United States); Xiong, Y. [Sandia National Labs., Carlsbad Program Group, Carlsbad, NM (United States)

    2010-07-01

    The potential importance of tetraborate complexation on lanthanide(III) and actinide(III) solubility is recognized in the literature but a systematic study of f-element complexation has not been performed. In neodymium solubility studies in WIPP brines, the carbonate complexation effect is not observed since tetraborate ions form a moderately strong complex with neodymium(III). The existence of these tetraborate complexes was established for low and high ionic strength solutions. Changes in neodymium(III) concentrations in undersaturation experiments were used to determine the neodymium with tetraborate stability constants as a function of NaCl ionic strength. As very low Nd(III) concentrations have to be measured, it was necessary to use an extraction pre-concentration step combined with ICP-MS analysis to extend the detection limit by a factor of 50. The determined Nd(III) with borate stability constants at infinite dilution and 25 C are equal to log {beta}{sub 1} = 4.55 {+-} 0.06 using the SIT approach, equal to log {beta}{sub 1} = 4.99 {+-} 0.30 using the Pitzer approach, with an apparent log {beta}{sub 1} = 4.06 {+-} 0.15 (in molal units) at I = 5.6 m NaCl. Pitzer ion-interaction parameters for neodymium with tetraborate and SIT interaction coefficients were also determined and reported. (orig.)

  19. Calculation of multicomponent ionic diffusion from zero to high concentration: I. The system Na-K-Ca-Mg-Cl-SO 4-H 2O at 25°C

    Science.gov (United States)

    Felmy, Andrew R.; Weare, John H.

    1991-01-01

    A model is described for the calculation of diffusion coefficients and other vector transport processes for the six component seawater system Na-K-Ca-Mg-Cl-SO 4-H 2O at 25 °C, from low to high ionic strengths. The model is based upon an extension of the empirical equations of MILLER (1967a) for the calculation of Onsager phenomenological coefficients and upon an accurate thermodynamic model utilizing the ion-interaction method of PITZER (1979) and coworkers. The necessary parameters for the activity derivatives and the Onsager coefficients may be evaluated from binary and ternary data. Additional data are not required for applications in more complex systems. The present model parameterization accurately reproduces all of the relevant, binary mutual diffusion coefficients to high ionic strength. In common-ion ternary systems, the model with the present parameterization does well for solutions in which the concentrations of the component electrolytes are approximately equal and for the dominant electrolyte in systems in which one of the electrolytes is in excess. The model may not be as accurate for the minor components of mixed electrolyte systems, because the required ternary experimental data are not available; however, even in these cases errors do not exceed 20%. The model is also used to calculate diffusion coefficients at the composition of seawater. Our calculated values are supported by the measured conductivities, partial molal conductivities, and mutual diffusion coefficients of neutral components at seawater composition. The importance of coupling between diffusive flows is illustrated by application to a hypothetical geochemical problem which could result from a salt dome penetrating an overlying formation saturated with seawater. The large diffusive flux of NaCl creates significant gradients in all of the minor species (i.e., K +, Ca 2+, Mg 2+, SO 42-), even though there were no initial concentration gradients for these species. The use of tracer

  20. Poisson-Helmholtz-Boltzmann model of the electric double layer: analysis of monovalent ionic mixtures.

    Science.gov (United States)

    Bohinc, Klemen; Shrestha, Ahis; Brumen, Milan; May, Sylvio

    2012-03-01

    In the classical mean-field description of the electric double layer, known as the Poisson-Boltzmann model, ions interact exclusively through their Coulomb potential. Ion specificity can arise through solvent-mediated, nonelectrostatic interactions between ions. We employ the Yukawa pair potential to model the presence of nonelectrostatic interactions. The combination of Yukawa and Coulomb potential on the mean-field level leads to the Poisson-Helmholtz-Boltzmann model, which employs two auxiliary potentials: one electrostatic and the other nonelectrostatic. In the present work we apply the Poisson-Helmholtz-Boltzmann model to ionic mixtures, consisting of monovalent cations and anions that exhibit different Yukawa interaction strengths. As a specific example we consider a single charged surface in contact with a symmetric monovalent electrolyte. From the minimization of the mean-field free energy we derive the Poisson-Boltzmann and Helmholtz-Boltzmann equations. These nonlinear equations can be solved analytically in the weak perturbation limit. This together with numerical solutions in the nonlinear regime suggests an intricate interplay between electrostatic and nonelectrostatic interactions. The structure and free energy of the electric double layer depends sensitively on the Yukawa interaction strengths between the different ion types and on the nonelectrostatic interactions of the mobile ions with the surface.

  1. Non-Michaelis-Menten kinetics model for conductance of low-conductance potassium ion channels.

    Science.gov (United States)

    Tolokh, Igor S; Tolokh, Illya I; Cho, Hee Cheol; D'Avanzo, Nazzareno; Backx, Peter H; Goldman, Saul; Gray, C G

    2005-02-01

    A reduced kinetics model is proposed for ion permeation in low-conductance potassium ion channels with zero net electrical charge in the selectivity filter region. The selectivity filter is assumed to be the only conductance-determining part of the channel. Ion entry and exit rate constants depend on the occupancy of the filter due to ion-ion interactions. The corresponding rates are assumed slow relative to the rates of ion motion between binding sites inside the filter, allowing a reduction of the kinetics model of the filter by averaging the entry and exit rate constants over the states with a particular occupancy number. The reduced kinetics model for low-conductance channels is described by only three states and two sets of effective rate constants characterizing transitions between these states. An explicit expression for the channel conductance as a function of symmetrical external ion concentration is derived under the assumption that the average electrical mobility of ions in the selectivity filter region in a limited range of ion concentrations does not depend on these concentrations. The simplified conductance model is shown to provide a good description of the experimentally observed conductance-concentration curve for the low-conductance potassium channel Kir2.1, and also predicts the mean occupancy of the selectivity filter of this channel. We find that at physiological external ion concentrations this occupancy is much lower than the value of two ions observed for one of the high-conductance potassium channels, KcsA.

  2. Nuclide separation modeling through reverse osmosis membranes in radioactive liquid waste

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Byung Sik [KEPCO Engineering and Construction, Gimcheon (Korea, Republic of)

    2015-12-15

    The aim of this work is to investigate the transport mechanism of radioactive nuclides through the reverse osmosis (RO) membrane and to estimate its effectiveness for nuclide separation from radioactive liquid waste. An analytical model is developed to simulate the RO separation, and a series of experiments are set up to confirm its estimated separation behavior. The model is based on the extended Nernst-Plank equation, which handles the convective flux, diffusive flux, and electromigration flux under electroneutrality and zero electric current conditions. The distribution coefficient which arises due to ion interactions with the membrane material and the electric potential jump at the membrane interface are included as boundary conditions in solving the equation. A high Peclet approximation is adopted to simplify the calculation, but the effect of concentration polarization is included for a more accurate prediction of separation. Cobalt and cesium are specifically selected for the experiments in order to check the separation mechanism from liquid waste composed of various radioactive nuclides and nonradioactive substances, and the results are compared with the estimated cobalt and cesium rejections of the RO membrane using the model. Experimental and calculated results are shown to be in excellent agreement. The proposed model will be very useful for the prediction of separation behavior of various radioactive nuclides by the RO membrane.

  3. Nuclide separation modeling through reverse osmosis membranes in radioactive liquid waste

    Directory of Open Access Journals (Sweden)

    Byung-Sik Lee

    2015-12-01

    Full Text Available The aim of this work is to investigate the transport mechanism of radioactive nuclides through the reverse osmosis (RO membrane and to estimate its effectiveness for nuclide separation from radioactive liquid waste. An analytical model is developed to simulate the RO separation, and a series of experiments are set up to confirm its estimated separation behavior. The model is based on the extended Nernst–Plank equation, which handles the convective flux, diffusive flux, and electromigration flux under electroneutrality and zero electric current conditions. The distribution coefficient which arises due to ion interactions with the membrane material and the electric potential jump at the membrane interface are included as boundary conditions in solving the equation. A high Peclet approximation is adopted to simplify the calculation, but the effect of concentration polarization is included for a more accurate prediction of separation. Cobalt and cesium are specifically selected for the experiments in order to check the separation mechanism from liquid waste composed of various radioactive nuclides and nonradioactive substances, and the results are compared with the estimated cobalt and cesium rejections of the RO membrane using the model. Experimental and calculated results are shown to be in excellent agreement. The proposed model will be very useful for the prediction of separation behavior of various radioactive nuclides by the RO membrane.

  4. Prediction of mineral scale formation in wet gas condensate pipelines and in MEG (mono ethylene glycol) regeneration plants

    Energy Technology Data Exchange (ETDEWEB)

    Sandengen, Kristian

    2006-12-20

    Gas hydrate formation is a serious problem in the oil and gas industry, since its formation can plug wells and prevent production. The gas hydrate is a crystalline solid with a natural gas molecule surrounded by a cage of water molecules. It forms at high pressures and low temperatures. This is a problem for offshore gas wells, where the temperature is low in transport lines from well to the production facilities. Mono Ethylene Glycol (MEG) is commonly used as hydrate inhibitor. Classified as a thermodynamic inhibitor, this additive functions just as antifreeze in an automotive radiator. When producing oil and gas there will in most cases also be produced some water, which can contain dissolved salts. These salts may precipitate and they tend to deposit on surfaces. Deposition of inorganic minerals from brine is called scale. Generally MEG has the adverse effect of lowering the solubility of most salts. A common method to prevent corrosion in flow lines is to increase pH by adding basic agents (e.g. NaOH, NaHCO{sub 3}) to the MEG stream. In such cases, carbonate salts are particularly troublesome since an increase in pH by one unit, will reduce the solubility by two orders of magnitude. Thus there will be a trade off between good corrosion protection (high pH) and scale control (low pH). The aim of this work has been to develop a model that can predict mineral solubility in the presence of MEG. Experimental solubility data, together with thermodynamic data taken from literature, have been utilized to construct empirical functions for the influence of MEG on mineral scale formation. These functions enabled the expansion of an already existing aqueous scale model into a model valid for water+MEG mixed solutions. The aqueous scale model combines an equation of state (gas+oil phase) with the Pitzer ion interaction model (water phase) to describe the multiphase behaviour of gas-oil-water systems. This work summarizes the theoretical foundation and proposes how to work

  5. Calculation of CO2,CH4 and H2S Solubilities in Aquenous Electrolyte Solution at High Prssure and High Temperature

    Institute of Scientific and Technical Information of China (English)

    1997-01-01

    This paper reports an investigation into the characterisation of liquid-vapor electrolyte solutions at high pressure and high temperature,A procedure to enable calculations of methane,carbon dioxide and hydrogen sulphide solubilities in brines(0-6m.) for temperature from 25 to 350℃ and for pressures from 1 to 1800 bar is presented.The model is based on Helgeson,Kirkham and Flowers modified equations of state(HKF)and on the semi-empirical interaction model introduced by Pitzer,HKF modified equations of state are used to calculate the reference fugacity of gas species,and the Pitzer ionic interaction model is used to calculate the activity coefficient of dissolved species(i.e.ionic or neutral).The efficiency of the combination of the two models is confirmed by several comparisons with data in the literature.

  6. Coupling R and PHREEQC: an interactive and extensible environment for efficient programming of geochemical models

    Science.gov (United States)

    De Lucia, Marco; Kühn, Michael

    2013-04-01

    PHREEQC [1] is a widely used non-interactive open source software for speciation, batch-reactions, one-dimensional transport, and inverse geochemical caclulations. It represents the tool of choice for many researchers and practicioners for a broad set of geochemical problems, underground CO2 storage among others. Its open source nature, the flexibility to program arbitrary kinetic laws for the chemical reactions, as well as a thorough implementation of the Pitzer formalism explain its success and longevity. However, its non-interactive architecture make it cumbersome to couple PHREEQC to transport programs to achieve reactive transport simulations [2], but also to overcome the limitations of PHREEQC itself regarding the setup of large numbers of simulations - for example exploring wide ranges of conditions - and the graphical evaluation of the results. This has been the main motivation leading to the development of an interface with the high level language and environment for statistical computing and graphics GNU R [3]. The interface consists of minor modifications in PHREEQC's C source code, only affecting data I/O, plus on the R side a bunch of helper functions used to setup the simulations - basically automated manipulation of PHREEQC's input files, which are text files - and to collect and visualize the results. The most relevant subset of PHREEQC's capabilities and features are fully usable through the interface. Illustratory examples for the utility of this programmable interface were given in the framework of the research project this developement originated from: CLEAN [4], a project investigating the feasibility of enhanced gas recovery combined with CO2 storage. This interface allowed us to successfully and easily manipulate, compare and refit chemical databases, perform sensitivity analysis by combinatory variations of parameters, and all that in an environment which is both scriptable and interactive, with all results directly available for further

  7. Thermodynamic Model for ThO2(am) Solubility in Alkaline Silica Solutions

    Energy Technology Data Exchange (ETDEWEB)

    Rai, D [Rai Enviro-Chem, LLC, Yachats, OR (United States); Yui, Mikazu [Japan Atomic Energy Agency, Tokai (Japan); Moore, Dean A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lumetta, Gregg J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rosso, Kevin M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Xia, Yuanxian [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Felmy, Andrew R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Skomurski, Frances N. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2008-10-11

    No thermodynamic data for Th complexes with aqueous Si are available. To obtain such data, extensive studies on ThO2(am) solubility were carried out as functions of: (1) a wide range of aqueous silica concentrations (0.0004 to 0.14 mol•L-1) at fixed pH values of about 10, 11, 12, and 13; and (2) and variable pH (ranging from 10 to 13.3) at fixed aqueous Si concentrations of about 0.006 mol•L-1 or 0.018 mol•L-1. The samples were equilibrated over long periods (ranging up to 487 days), and the data showed that steady-state concentrations were reached in < 29 days. X-ray diffraction, FTIR, and Raman analyses of the equilibrated solid phases showed that the Th solids were amorphous ThO2(am) containing some adsorbed Si. The solubility of ThO2(am) at pH values ranging from 10 to 13.3 at fixed 0.018 mol•L-1 aqueous Si concentrations decreases rapidly with an increase in pH, and increases dramatically with an increase in Si concentrations beyond about 0.003 mol•L-1 at fixed pH values > 10. The data were interpreted using both the Pitzer and SIT models, and required only the inclusion of one mixed-hydroxy-silica complex of Th [Th(OH)3(H3SiO4)32-]. Both models provided similar complexation constant values for the formation of this species. Density functional theory calculations predict complexes of this stoichiometry, having six-fold coordination of the Th cation, to be structurally stable. Predictions based on the fitted value of log10 K 0=-18.5±0.7 for the ThO2(am) solubility reaction involving Th(OH)3(H3SiO4)32-[ThO2(am)+3H4SiO4+H2O↔Th(OH)3(H3SiO4)32-+2H+], along with the thermodynamic data for aqueous Si species reported in the

  8. Study of vapour pressure of lithium nitrate solutions in ethanol

    Energy Technology Data Exchange (ETDEWEB)

    Verevkin, Sergey [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany); Safarov, Javid [Heat and Refrigeration Techniques, Azerbaijan Technical University, H. Javid Avn. 25, AZ1073 Baku (Azerbaijan)]. E-mail: javids@azdata.net; Bich, Eckard [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany); Hassel, Egon [Lehrstuhl fuer Technische Thermodynamik, Fakultaet Maschinenbau und Schiffstechnik, Universitaet Rostock, Albert-Einstein-Str. 2, D-18059 Rostock (Germany); Heintz, Andreas [Abteilung Physikalische Chemie, Institut fuer Chemie, Universitaet Rostock, Hermannstrasse, 14, D-18055 Rostock (Germany)

    2006-05-15

    Vapour pressure p of (LiNO{sub 3} + C{sub 2}H{sub 5}OH) solutions at T = (298.15 to 323.15) K were measured, osmotic, activity coefficients ({phi}, {gamma}) and activity of solvent a {sub s} have been evaluated. The experiments were carried out in the molality range m = (0.19125 to 2.21552) mol . kg{sup -1}. The Antoine equation was used for the empirical description of the experimental vapour pressure results and the (Pitzer + Mayorga) model with inclusion of Archer's ionic strength dependence of the third virial coefficient for the calculated osmotic coefficients were used. The parameters of the Archer for the extended Pitzer model was used for the evaluation of activity coefficients.

  9. Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.

    Science.gov (United States)

    Joung, In Suk; Cheatham, Thomas E

    2009-10-01

    The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including our recently developed water-model-specific ion parameters. The properties calculated were activity coefficients, diffusion coefficients, residence times of atomic pairs, association constants, and solubility. Through calculation of these properties, we can assess the validity and range of applicability of the simple pair potential models and better understand their limitations. Due to extreme computational demands, the activity coefficients were only calculated for a subset of the models. The results qualitatively agree with experiment. Calculated diffusion coefficients and residence times between cation-anion, water-cation, and water-anion showed differences depending on the choice of water and ion force field used. The calculated solubilities of the alkali-halide salts were generally lower than the true solubility of the salts. However, for both the TIP4P(EW) and SPC/E water-model-specific ion parameters, solubility was reasonably well-reproduced. Finally, the correlations among the various properties led to the following conclusions: (1) The reliability of the ion force fields is significantly affected by the specific choice of water model. (2) Ion-ion interactions are very important to accurately simulate the properties, especially solubility. (3) The SPC/E and TIP4P(EW) water-model-specific ion force fields are preferred for simulation in high salt environments compared to the other ion force fields.

  10. Metal ion interaction of an oligopeptide fragment representing the regulatory metal binding site of a CueR protein

    DEFF Research Database (Denmark)

    Jancsó, Attila; Szokolai, Hajnalka; Roszahegyi, Livia

    2013-01-01

    Metalloregulatory proteins of the MerR family are transcriptional activators that sense/control the concentration of various metal ions inside bacteria.1 The Cu+ efflux regulator CueR, similarly to other MerR proteins, possesses a short multiple Cys-containing metal binding loop close to the C......-terminus. CueR has a high selectivity for Cu+, Ag+ and Au+, but exhibits no transcriptional activity for the divalent ions Hg2+ and Zn2+.2 The two Cys- residues of the metal binding loop were shown to settle M+ ions into a linear coordination environment but other factors may also play a role in the recognition...

  11. The acute and chronic toxicity of major geochemical ions to Hyalella azteca Ion interactions and comparisons to other species

    Science.gov (United States)

    We have previously reported that the acute and chronic toxicities of major geochemical ions (Na, K, Ca, Mg, Cl, SO4, HCO3) to Ceriodaphnia dubia can involve multiple, independent mechanisms. The toxicities of K, Mg, and Ca salts were best related to the chemical activity of the c...

  12. Excited state charge transfer reaction in (mixed solvent + electrolyte) systems: Role of reactant-solvent and reactant-ion interactions

    Indian Academy of Sciences (India)

    Harun Al Rasid Gazi; Ranjit Biswas

    2011-05-01

    Fluorescence spectroscopic techniques have been used to study the excited state intramolecular charge transfer reaction of 4-(1-azetidinyl)benzonitrile (P4C) in two sets of mixed solvents, (1-propanol + ethyl acetate) and (propylene carbonate + acetonitrile), in the absence and presence of a strong electrolyte, lithium perchlorate. These two sets of mixed solvent systems represent binary solvent mixtures of low and high polarities, respectively. Density, sound velocity and viscosity measurements indicate that these two mixed solvent systems are structurally different. Stronger ion-reactant interaction is evidenced in the mole fraction independence of emission frequencies in electrolyte solutions of low polar binary solvent mixtures. For both these mixtures, the reaction driving force (- ) decreases with increase in mole fraction of the relatively less polar solvent component of the mixture. Interestingly, - increases significantly on addition of electrolyte in low polar mixtures and exhibits mixture composition dependence but, in contrast, - in high polar mixtures does not sense variation in mixture composition in presence of electrolyte. This insensitivity to mixture composition for high polar mixtures is also observed for the measured reaction time constant. In addition, the reaction time constant does not sense the presence of electrolyte in the high polar solvent mixtures. The reaction time constant in low polar mixtures, which becomes faster on addition of electrolyte, lengthens on increasing the mole fraction of the relatively less polar solvent component of the mixture. These observations have been qualitatively explained in terms of the measured solvent reorganization energy and reaction driving force by using expressions from the classical theory of electron transfer reaction.

  13. Metal ion interaction of an oligopeptide fragment representing the regulatory metal binding site of a CueR protein

    DEFF Research Database (Denmark)

    Jancsó, Attila; Szokolai, Hajnalka; Roszahegyi, Livia;

    2013-01-01

    Metalloregulatory proteins of the MerR family are transcriptional activators that sense/control the concentration of various metal ions inside bacteria.1 The Cu+ efflux regulator CueR, similarly to other MerR proteins, possesses a short multiple Cys-containing metal binding loop close to the C......-terminus. CueR has a high selectivity for Cu+, Ag+ and Au+, but exhibits no transcriptional activity for the divalent ions Hg2+ and Zn2+.2 The two Cys- residues of the metal binding loop were shown to settle M+ ions into a linear coordination environment but other factors may also play a role in the recognition...... of cognate metal ions.2 Nevertheless, it is an interesting question whether the same sequence, when removed from the protein, shows a flexibility to adopt different coordination environments and may efficiently bind metal ions having preferences for larger coordination numbers....

  14. Sugar-metal ion interactions: The coordination behavior of cesium ion with lactose, D-arabinose and L-arabinose

    Science.gov (United States)

    Jiang, Ye; Xue, Junhui; Wen, Xiaodong; Zhai, Yanjun; Yang, Limin; Xu, Yizhuang; Zhao, Guozhong; Kou, Kuan; Liu, Kexin; Chen, Jia'er; Wu, Jinguang

    2016-04-01

    The novel cesium chloride-lactose complex (CsCl·C12H22O10 (Cs-Lac), cesium chloride-D-arabinose and L-arabinose complexes (CsCl·C5H10O5, Cs-D-Ara and Cs-L-Ara) have been synthesized and characterized using X-ray diffraction, FTIR, FIR, THz and Raman spectroscopies. Cs+ is 9-coordinated to two chloride ions and seven hydroxyl groups from five lactose molecules in Cs-Lac. In the structures of CsCl-D-arabinose and CsCl-L-arabinose complexes, two kinds of Cs+ ions coexist in the structures. Cs1 is 10-coordinated with two chloride ions and eight hydroxyl groups from five arabinose molecule; Cs2 is 9-coordinated to three chloride ions and six hydroxyl groups from five arabinose molecules. Two coordination modes of arabinose coexist in the structures. α-D-arabinopyranose and α-L-arabinopyranose appear in the structures of Cs-D-Ara and Cs-L-Ara complexes. FTIR and Raman results indicate variations of hydrogen bonds and the conformation of the ligands after complexation. FIR and THz spectra also confirm the formation of Cs-complexes. Crystal structure, FTIR, FIR, THz and Raman spectra provide detailed information on the structure and coordination of hydroxyl groups to metal ions in the cesium chloride-lactose, cesium chloride-D- and L-arabinose complexes.

  15. The acute and chronic toxicity of major geochemical ions to Hyalella azteca Ion interactions and comparisons to other species

    Science.gov (United States)

    We have previously reported that the acute and chronic toxicities of major geochemical ions (Na, K, Ca, Mg, Cl, SO4, HCO3) to Ceriodaphnia dubia can involve multiple, independent mechanisms. The toxicities of K, Mg, and Ca salts were best related to the chemical activity of the c...

  16. New dinuclear copper(II) and zinc(II) complexes for the investigation of sugar-metal ion interactions.

    Science.gov (United States)

    Bera, Manindranath; Patra, Ayan

    2011-10-18

    We have studied the binding interactions of biologically important carbohydrates (D-glucose, D-xylose and D-mannose) with the newly synthesized five-coordinate dinuclear copper(II) complex, [Cu(2)(hpnbpda)(μ-OAc)] (1) and zinc(II) complex, [Zn(2)(hpnbpda)(μ-OAc)] (2) [H(3)hpnbpda=N,N'-bis(2-pyridylmethyl)-2-hydroxy-1,3-propanediamine-N,N'-diacetic acid] in aqueous alkaline solution. The complexes 1 and 2 are fully characterized both in solid and solution using different analytical techniques. A geometrical optimization was made of the ligand H(3)hpnbpda and the complexes 1 and 2 by molecular mechanics (MM+) method in order to establish the stable conformations. All carbohydrates bind to the metal complexes in a 1:1 molar ratio. The binding events have been investigated by a combined approach of FTIR, UV-vis and (13)C NMR spectroscopic techniques. UV-vis spectra indicate a significant blue shift of the absorption maximum of complex 1 during carbohydrate coordination highlighting the sugar binding ability of complex 1. The apparent binding constants of the substrate-bound copper(II) complexes have been determined from the UV-vis titration experiments. The binding ability and mode of binding of these sugar substrates with complex 2 are indicated by their characteristic coordination induced shift (CIS) values in (13)C NMR spectra for carbon atoms C1, C2, and C3 of sugar substrates.

  17. Correlation of ion-ion interaction with electrical conductivity in solid state polymeric separator for energy storage applications

    Science.gov (United States)

    Sharma, Parul Kumar; Sadiq, M.; Bhatt, Chandni; Sharma, A. L.

    2016-05-01

    In the present study, we report innovative study on the prepared high quality solid state free standing thin polymeric separator. In prepared free standing polymeric separator, polymer (PEO) has been used as host matrix; appropriate bulky anion salt (LiPF6) as conducting species and Nano ceramic filler (BaTiO3) is used to enrich the mechanical and thermal stability of separator used for the device applications. The Fourier Transform Infra-Red (FTIR) result has been analysed properly of the prepared materials to look the microscopic interaction among polymer-ion, ion-ion and polymer-ion-clay interaction. Electrical conductivity results has been recorded using the impedance spectroscopy results which gives the estimated value of the order of ˜10-3 Scm-1 of the nano ceramic doped polymeric separator which is desirable for energy storage application. A fine correlation has been established between the obtained results by this two analysis.

  18. Secondary Neutron-Production Cross Sections from Heavy-IonInteractions between 230 and 600 MeV/nucleon

    Energy Technology Data Exchange (ETDEWEB)

    Heilbronn, L.H.; Zeitlin, C.J.; Iwata, Y.; Murakami, T.; Iwase,H.; Nakamura, T.; Nunomiya, T.; Sato, H.; Yashima, H.; Ronningen, R.M.; Ieki, K.

    2006-10-04

    Secondary neutron-production cross-sections have beenmeasured from interactions of 230 MeV/nucleon He, 400 MeV/nucleon N, 400MeV/nucleon Kr, 400 MeV/nucleon Xe, 500 MeV/nucleon Fe, and 600MeV/nucleon Ne interacting in a variety of elemental and compositetargets. We report the double-differential production cross sections,angular distributions, energy spectra, and total cross sections from allsystems. Neutron energies were measured using the time-of-flighttechnique, and were measured at laboratory angles between 5 deg and 80deg. The spectra exhibit behavior previously reported in otherheavy-ion-induced neutron production experiments; namely, a peak atforward angles near the energy corresponding to the beam velocity, withthe remaining spectra generated by preequilibrium and equilibriumprocesses. The double-differential spectra are fitted with amoving-source parameterization. Observations on the dependence of thetotal cross sections on target and projectile mass arediscussed.

  19. Sugar-metal ion interactions: the complicated coordination structures of cesium ion with D-ribose and myo-inositol.

    Science.gov (United States)

    Hu, Haijian; Xue, Junhui; Wen, Xiaodong; Li, Weihong; Zhang, Chao; Yang, Limin; Xu, Yizhuang; Zhao, Guozhong; Bu, Xiaoxia; Liu, Kexin; Chen, Jia'er; Wu, Jinguang

    2013-11-18

    The novel cesium chloride-D-ribose complex (CsCl·C5H10O5; Cs-R) and cesium chloride-myo-inositol complex (CsCl·C6H12O6; Cs-I) have been synthesized and characterized using X-ray diffraction and FTIR, FIR, THz, and Raman spectroscopy. Cs(+) is eight-coordinated to three chloride ions, O1 and O2 from one D-ribose molecule, O1 from another D-ribose molecule, and O4 and O5 from the third D-ribose molecule in Cs-R. For one D-ribose molecule, the oxygen atom O1 in the ring is coordinated to two cesium ions as an oxygen bridge, O2 is cocoordinated with O1 to one of the two cesium ions, and O4 and O5 are coordinated to the third cesium ion, respectively. O3 does not coordinate to metal ions and only takes part in forming hydrogen bonds. One chloride ion is connected to three cesium ions. Thus, a complicated structure of Cs-D-ribose forms. For Cs-I, Cs(+) is 10-coordinated to three chloride ions, O1 and O2 from one myo-inositol molecule, O3 and O4 from another myo-inositol molecule, O5 and O6 from the third myo-inositol molecule, and O6 from the fourth myo-inositol molecule. One metal ion is connected to four ligands, and one myo-inositol is coordinated to four Cs(+) ions, which is also a complicated coordination structure. Crystal structure results, FTIR, FIR, THz, and Raman spectra provide detailed information on the structure and coordination of hydroxyl groups to metal ions in the cesium chloride-D-ribose and cesium chloride-myo-inositol complexes.

  20. ATR-FTIR studies on ion interaction of lithium perchlorate in polyacrylate/poly(ethylene oxide) blends

    Science.gov (United States)

    Sim, L. H.; Gan, S. N.; Chan, C. H.; Yahya, R.

    2010-08-01

    The interaction behaviours between components of polyacrylate (PAc)/poly(ethylene oxide) (PEO) and lithium perchlorate (LiClO 4) were investigated in detail by Attenuated Total Reflectance (ATR)-Fourier Transformed Infrared (FTIR) spectroscopy. Solution cast films of the PAc/PEO and PAc/PEO/LiClO 4 were examined. No obvious shifting of the characteristic ether and ester group stretching modes of PEO and PAc was observed, indicating incompatibility of the binary PAc/PEO blend. The spectroscopic studies on the PAc/PEO/LiClO 4 blends reveal that Li + ions coordinate individually to the polymer components at the ether oxygen of PEO and the C-O of the ester group of PAc. Frequency changes observed on the ν(C-O-C) and ω(CH 2) of PEO confirm the coordination between PEO and Li + ions resulting in crystallinity suppression of PEO. The absence of experimental evidence on the formation of PEO-Li +-PAc complexes suggests that LiClO 4 does not enhance the compatibility of PAc/PEO blend.

  1. Thermodynamic investigation of the ternary mixed electrolyte (NiCl{sub 2} + NiSO{sub 4} + H{sub 2}O) system by potentiometric method at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Arvand, Majid [Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 1914, Rasht (Iran, Islamic Republic of)], E-mail: arvand@guilan.ac.ir; Ghalami-Choobar, Bahram; Moghimi, Majid; Zanjanchi, Mohammad A.; Bagherinia, Mohammad A. [Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 1914, Rasht (Iran, Islamic Republic of)

    2009-08-15

    In this work, the mean activity coefficient of NiCl{sub 2} in the (NiCl{sub 2} + NiSO{sub 4} + H{sub 2}O) mixed electrolyte system were determined by using the potentiometric technique at T = 298.15 K. The measurements were carried out on the galvanic cell without liquid junction of the type: Ni-ISE/NiCl{sub 2} (m{sub A}), NiSO{sub 4} (m{sub B}), H{sub 2}O/Ag-AgCl over total ionic-strengths from (0.0035 to 6.000) mol . kg{sup -1} for different series of salt molal ratios r(r=m{sub NiCl{sub 2}}/m{sub NiSO{sub 4}}=1.00,2.50,5.00,10.00and15.00). The PVC based nickel ion selective electrode (Ni-ISE) and Ag-AgCl electrode used in this work were prepared in our laboratory and had a reasonably good Nernst response. The activity coefficients results were interpreted by using the Harned rule and Pitzer model. The Harned coefficients and the Pitzer mixing parameters have been evaluated for the system. The results show that the Harned rule is obeyed under studied system. The Pitzer model is adequate for the description of our aqueous system. Furthermore, the parameters obtained with the Pitzer model were used to calculate the values of the mean activity coefficients of NiSO{sub 4}, the osmotic coefficients and the excess Gibbs free energies for the whole series of the studied mixed electrolyte systems.

  2. Solid-liquid equilibria in the ternary system NaBr-KBr-H2O at 398 K

    Science.gov (United States)

    Cui, Rui-Zhi; Zhang, Ting-Ting; Wang, Wei; Sang, Shi-Hua

    2017-09-01

    The solubilities of the ternary system NaBr-KBr-H2O were investigated by isothermal method at 398 K. On the basis of the experimental data, the phase diagram was plotted. In the phase diagram of ternary system NaBr-KBr-H2O at 398 K, no complex salt or solid solution was found. It belongs to simple co-saturation type. There are only one invariant point, two univariant curves, and two crystallization fields corresponding to NaBr and KBr. Using the equilibrium solubilities data of the ternary system at 398 K, mixing ioninteraction parameter ΨNa,K,Br of Pitzer's equation was fitted by multiple linear regression method. Based on the Pitzer model and its extended Harvie-Weare (HW) model, the solubilities of phase equilibrium in the ternary system NaBr-KBr-H2O at 398 K were calculated. The phase diagram of the ternary system was plotted. The results show that calculated values have a good agreement with measured experimental data. It can demonstrate the accuracy of the experimental data, and it also shows that reasonable parameters of the Pitzer model can be used in ternary system NaBr-KBr-H2O at 398 K.

  3. Thermodynamic study of aqueous rubidium and cobalt selenate system at the temperature 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Barkov, Dimitar; Christov, Christomir E-mail: hhristov@chem.ucsd.edu; Ojkova, Todora

    2003-05-01

    The isopiestic method has been used to determine the osmotic coefficients of the binary solutions Rb{sub 2}SeO{sub 4}(aq) at the temperature T=298.15 K from (1.072 to 5.200) mol{center_dot}kg{sup -1}. The molalities m of (m{sub 1}Rb{sub 2}SeO{sub 4}+m{sub 2}CoSeO{sub 4})(aq) have been investigated by the physicochemical analysis method. The crystallization of a new double salt Rb{sub 2}SeO{sub 4}{center_dot}CoSeO{sub 4}{center_dot}6H{sub 2}O has been established. This double salt crystallizes in a monoclinic crystal system, space group P2{sub 1}/a, a=0.9281(2) nm, b=1.2422(2) nm, c=0.6276(9) nm, {beta}=105.70 (2) deg. , and V=0.6966(2) nm{sup 3}. The double salt is isostructural with Rb{sub 2}SeO{sub 4}{center_dot}ZnSeO{sub 4}{center_dot}6H{sub 2}O. T.g. and d.t.a measurements indicate that the double salt loses the crystallization water in two steps in the temperature interval from 393.15 K to 523.15 K. The Pitzer ion-interaction model has been used in the thermodynamic analysis of the experimental osmotic and solubility data obtained. The thermodynamic parameters needed (binary and ternary parameters of ionic interaction, thermodynamic solubility products) have been calculated and the theoretical solubility isotherm has been plotted. The experimentally obtained and the calculated solubilities are in very good agreement. The standard molar Gibbs energy of the synthesis reaction {delta}{sub r}G{sup 0}{sub m} of the double salt Rb{sub 2}SeO{sub 4}{center_dot}CoSeO{sub 4}{center_dot}6H{sub 2}O from the corresponding simple salts Rb{sub 2}SeO{sub 4} and CoSeO{sub 4}{center_dot}6H{sub 2}O, as well as the standard molar Gibbs energy of formation {delta}{sub f}G{sup 0}{sub m} have been determined.

  4. Development of a GCR Event-based Risk Model

    Science.gov (United States)

    Cucinotta, Francis A.; Ponomarev, Artem L.; Plante, Ianik; Carra, Claudio; Kim, Myung-Hee

    2009-01-01

    A goal at NASA is to develop event-based systems biology models of space radiation risks that will replace the current dose-based empirical models. Complex and varied biochemical signaling processes transmit the initial DNA and oxidative damage from space radiation into cellular and tissue responses. Mis-repaired damage or aberrant signals can lead to genomic instability, persistent oxidative stress or inflammation, which are causative of cancer and CNS risks. Protective signaling through adaptive responses or cell repopulation is also possible. We are developing a computational simulation approach to galactic cosmic ray (GCR) effects that is based on biological events rather than average quantities such as dose, fluence, or dose equivalent. The goal of the GCR Event-based Risk Model (GERMcode) is to provide a simulation tool to describe and integrate physical and biological events into stochastic models of space radiation risks. We used the quantum multiple scattering model of heavy ion fragmentation (QMSFRG) and well known energy loss processes to develop a stochastic Monte-Carlo based model of GCR transport in spacecraft shielding and tissue. We validated the accuracy of the model by comparing to physical data from the NASA Space Radiation Laboratory (NSRL). Our simulation approach allows us to time-tag each GCR proton or heavy ion interaction in tissue including correlated secondary ions often of high multiplicity. Conventional space radiation risk assessment employs average quantities, and assumes linearity and additivity of responses over the complete range of GCR charge and energies. To investigate possible deviations from these assumptions, we studied several biological response pathway models of varying induction and relaxation times including the ATM, TGF -Smad, and WNT signaling pathways. We then considered small volumes of interacting cells and the time-dependent biophysical events that the GCR would produce within these tissue volumes to estimate how

  5. A Thermodynamic Model for Predicting Mineral Reactivity in Supercritical Carbon Dioxide: I. Phase Behavior of Carbon Dioxide - Water - Chloride Salt Systems Across the H2O-Rich to the CO2-Rich Regions

    Energy Technology Data Exchange (ETDEWEB)

    Springer, Ronald D.; Wang, Zheming; Anderko, Andre; Wang, Peiming; Felmy, Andrew R.

    2012-09-05

    Phase equilibria in mixtures containing carbon dioxide, water, and chloride salts have been investigated using a combination of solubility measurements and thermodynamic modeling. The solubility of water in the CO2-rich phase of ternary mixtures of CO2, H2O and NaCl or CaCl2 was determined, using near infrared spectroscopy, at 90 atm and 40 to 100 °C. These measurements fill a gap in the experimental database for CO2 water salt systems, for which phase composition data have been available only for the H2O-rich phases. A thermodynamic model for CO2 water salt systems has been constructed on the basis of the previously developed Mixed-Solvent Electrolyte (MSE) framework, which is capable of modeling aqueous solutions over broad ranges of temperature and pressure, is valid to high electrolyte concentrations, treats mixed-phase systems (with both scCO2 and water present) and can predict the thermodynamic properties of dry and partially water-saturated supercritical CO2 over broad ranges of temperature and pressure. Within the MSE framework the standard-state properties are calculated from the Helgeson-Kirkham-Flowers equation of state whereas the excess Gibbs energy includes a long-range electrostatic interaction term expressed by a Pitzer-Debye-Hückel equation, a virial coefficient-type term for interactions between ions and a short-range term for interactions involving neutral molecules. The parameters of the MSE model have been evaluated using literature data for both the H2O-rich and CO2-rich phases in the CO2 - H2O binary and for the H2O-rich phase in the CO2 - H2O - NaCl / KCl / CaCl2 / MgCl2 ternary and multicompontent systems. The model accurately represents the properties of these systems at temperatures from 0°C to 300 °C and pressures up to ~4000 atm. Further, the solubilities of H2O in CO2-rich phases that are predicted by the model are in agreement with the new measurements for the CO2 - H2O - NaCl and CO2 - H2O - CaCl2 systems. Thus, the model can be

  6. Apparent molar volume and modeling of volumetric properties of ionic liquid aqueous solutions 1-butyl-3-metilmidazolium chloride [Bmim+][Cl-] at various temperatures

    Directory of Open Access Journals (Sweden)

    Manuel Páez-Meza

    2014-01-01

    Full Text Available Se determinaron las densidades de las soluciones acuosas del líquido iónico Cloruro 1-butil-3 metilmidazolio [Bmim+][Cl-] utilizando un densímetro de tubo vibrador Anton Paar DMA 5000 entre 283,15 y 218,15 K. Se calcularon y ajustaron los volúmenes molares aparentes VVφφ del cloruro de 1-butil-3-metilimidazolio acuoso al modelo de interacción iónica de Pitzer y se obtuvieron los volúmenes molares aparentes (0VV (1VV 0 VV límites VVφφ y los parámetros volumétricos de Pitzer ββ MMMM , ββ MMMM , CC MMMM a las temperaturas de (283.15, 288.15, 293.15, 298.15, 303.15, 313.15 y 318.15K; comprobándose que este modelo representa adecuadamente los datos volumétricos experimentales por debajo de una fuerza iónica de 0,6018 mol/kg. Finalmente a partir del volumen molar aparente límite determinado a varias temperaturas, se calcularon las expansibilidades molares aparentes límites φφ 0 y los resultados se discutieron en términos de las interacciones que ocurren en solución. EE.

  7. An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

    Directory of Open Access Journals (Sweden)

    Yan-Zi Yu

    2015-01-01

    Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

  8. Experimental determination and prediction of activity coefficients of RbCl in aqueous (RbCl+RbNO{sub 3}) mixture at T=298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Jun [Chemical Engineering Department, Henan University of Science and Technology, 48 Xiyuan Road, Luoyang, Henan 471003 (China)]. E-mail: zhjabc@mail.haust.edu.cn; Huang Xingyuan [Chemical Engineering Department, Henan University of Science and Technology, 48 Xiyuan Road, Luoyang, Henan 471003 (China); Xia Shuping [Institute of Salt Lakes, Chinese Academy of Sciences, Xi' an 710043 (China)

    2005-11-15

    Activity coefficients for rubidium chloride in the (RbCl+RbNO{sub 3}+H{sub 2}O) ternary system were determined from electromotive force (emf) measurements of the cell:Rb-ionselectiveelectrode(ISE) vertical bar RbCl(m{sub A}),RbNO{sub 3}(m{sub B}),H{sub 2}O vertical bar Ag vertical bar AgClat T=298.15 K and over total ionic strengths from (0.01 upto 3.50) mol.kg{sup -1}. The Rb{sup +} ion selective electrode (Rb-ISE) and Ag vertical bar AgCl electrode used in this work were made in our laboratory and had reasonably good Nernst responses, which demonstrate that the emf method can be applied to measure the above system with high precision. The experimental data were analyzed using the Harned rule and Pitzer model. The Harned coefficients and the Pitzer binary and ternary ionic interaction parameters for the system have been evaluated. The experimental results obey the Harned rule, and the Pitzer model can be used to describe this aqueous system satisfactorily. The activity coefficients of RbNO{sub 3}, the osmotic coefficients of the mixtures and the excess free energy of mixing were also calculated.

  9. Hybrid Monte Carlo and continuum modeling of electrolytes with concentration-induced dielectric variations

    Science.gov (United States)

    Guan, Xiaofei; Ma, Manman; Gan, Zecheng; Xu, Zhenli; Li, Bo

    2016-11-01

    The distribution of ions near a charged surface is an important quantity in many biological and material processes, and has been therefore investigated intensively. However, few theoretical and simulation approaches have included the influence of concentration-induced variations in the local dielectric permittivity of an underlying electrolyte solution. Such local variations have long been observed and known to affect the properties of ionic solution in the bulk and around the charged surface. We propose a hybrid computational model that combines Monte Carlo simulations with continuum electrostatic modeling to investigate such properties. A key component in our hybrid model is a semianalytical formula for the ion-ion interaction energy in a dielectrically inhomogeneous environment. This formula is obtained by solving for the Green's function Poisson's equation with ionic-concentration-dependent dielectric permittivity using a harmonic interpolation method and spherical harmonic series. We also construct a self-consistent continuum model of electrostatics to describe the effect of ionic-concentration-dependent dielectric permittivity and the resulting self-energy contribution. With extensive numerical simulations, we verify the convergence of our hybrid simulation scheme, show the qualitatively different structures of ionic distribution due to the concentration-induced dielectric variations, and compare our simulation results with the self-consistent continuum model. In particular, we study the differences between weakly and strongly charged surfaces and multivalencies of counterions. Our hybrid simulations conform particularly the depletion of ionic concentrations near a charged surface and also capture the charge inversion. We discuss several issues and possible further improvement of our approach for simulations of large charged systems.

  10. A thermodynamic reference database for nuclear waste disposal

    Energy Technology Data Exchange (ETDEWEB)

    Brendler, V. [Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany); Altmaier, M. [Karlsruhe Institute of Technology, Karlsruhe (Germany); Moog, H. [Gesellschaft fuer Anlagen- und Reaktorsicherheit mbH, Braunschweig (Germany); Voigt, W. [TU Bergakademie Freiberg (Germany); Wilhelm, S. [AF Consult Switzerland AG, Baden (Switzerland)

    2015-07-01

    Safety analysis for a geological repository for radioactive waste as well as remediation measures for uranium mining and processing legacies share an essential: the need for a reliable, traceable and accurate assessment of potential migration of toxic constituents into the biosphere. The respective computational codes require site-independent thermodynamic data concerning aqueous speciation, solubility limiting solid phases and ion-interaction parameters. Such databases, however, show several constraints: - Incompleteness in terms of major and trace elements - Inconsistencies between species considered and corresponding formation constants - Restricted variation ranges of intensive parameters (temperature, density, pressure) - Limitations with respect to solution compositions (ionic strength). To overcome these limitations to a significant degree, an ambitious database project - THEREDA - has been launched in 2006 by institutions leading in the field of safety research for nuclear waste disposal in Germany. The main objective is a centrally administrated and maintained database of verified thermodynamic parameters for environmental applications in general and radiochemical issues in particular. During the last year, the most important point was the official release of four more datasets (adding carbonate, An(III), Np(V) and Cs to the hexary system of oceanic salts), all based on the Pitzer model describing the ion-ion interactions. They can all be downloaded as separate files from the project web site www.thereda.de (navigation menu: THEREDA Data Query → Tailored Databases) as generic ASCII type, and in formats specific to the geochemical speciation codes PhreeqC, EQ3/6, ChemApp and Geochemist Workbench. Moreover, access to data records is now also possible through interactive forms (menu: THEREDA Data Query → Single Data Query // Complex Systems), both with export options as CSV or MS Excel file. Additional releases of thermodynamic data for Th(IV), U(IV) and

  11. Liquid-Liquid Equilibrium for 1-Butanol-Water-KF and 1-Butanol-Water-K2CO3 Systems

    Institute of Scientific and Technical Information of China (English)

    XU Wen-you; JI Min

    2005-01-01

    KF or K2CO3 was added into the 1-butanol-water system and two phases were formed: water-rich phase (water phase) and 1-butanol-rich phase (1-butanol phase). The liquid-liquid equilibrium (LLE) data for 1-butanol-water-KF and 1-butanol-water-K2 CO3 systems were measured at 25 C and showed that 1-butanol phase contained negligible salt and water phase contained negligible 1-butanol when the concentrations of KF and K2CO3 in the water phase were equal to or higher than 27. 11% and 31. 68%, respectively. Thus water could be separated efficiently from 1-butanol-water by adding KF or K2CO3 into the system. A theoretical calculation of LLE data was calculated by using the Pitzer theory to get water activity in the water phase, and by the models, such as the Wilson, NRTL or the UNIQUAC for the 1-butanol phase.For 1-butanol-water-KF system, the experimental data were found in good agreement with the calculated results by using Pitzer theory and Wilson equation, while for 1-butanol-water-K2CO3 system, the experimental data were found in good agreement with the calculated results by using Pitzer theory and UNIQUAC equation.

  12. Modelling metal-metal interactions and metal toxicity to lettuce Lactuca sativa following mixture exposure (Cu²⁺-Zn²⁺ and Cu²⁺-Ag⁺).

    Science.gov (United States)

    Le, T T Yen; Vijver, Martina G; Kinraide, Thomas B; Peijnenburg, Willie J G M; Hendriks, A Jan

    2013-05-01

    Metal toxicity to lettuce Lactuca sativa was determined following mixture exposure based on the concepts of concentration addition (CA) and response addition (RA). On the basis of conventional models assuming no interaction between mixture components, Ag(+) was the most toxic, followed by Cu(2+) and Zn(2+). Furthermore, ion-ion interactions were included in quantitatively estimating toxicity of interactive mixtures of Cu(2+)-Zn(2+) and Cu(2+)-Ag(+) by linearly expanding the CA and RA models. About 80-92% of the variability in the root growth could be explained by this approach. Estimates by the extended models indicate significant alleviative effects of Zn(2+) on Cu(2+) toxicity whereas Cu(2+) did not significantly affect Zn(2+) toxicity. According to the extended CA model, Cu(2+) significantly reduced Ag(+) toxicity while Ag(+) enhanced Cu(2+) toxicity. Similar effects were not found by the extended RA model. These interactions might result from their individual uptake mechanisms and toxic actions as published in literature.

  13. Leadership Models.

    Science.gov (United States)

    Freeman, Thomas J.

    This paper discusses six different models of organizational structure and leadership, including the scalar chain or pyramid model, the continuum model, the grid model, the linking pin model, the contingency model, and the circle or democratic model. Each model is examined in a separate section that describes the model and its development, lists…

  14. Predication Accuracy of Vapour-liquid Equilibrium (VLE)Models at Low Pressure for Oils%热力学模型对石油低压汽液平衡计算的适用性

    Institute of Scientific and Technical Information of China (English)

    李少萍; 徐心茹; 文建发; 张一安

    2001-01-01

    以Maxwell-Bonnel图拟合式、对比态Antoine方程及Pitzer-Riedel关联式分别求算饱和蒸汽压p0,并用RoultK值(K=p0/p),计算窄馏分K值。根据实测的中原、孤岛和克拉玛依石油馏分低压K值,考察上述三式,结果表明:对比态Antoine式预测精度是最好的,其温度预测绝对平均偏差为7.0℃,K值预测平均相对偏差为15.6%,其他两模型偏差均较大。%150 VLE constants of Zhongyuan, Gudao and Kelamayi oils have been predicted by using three vapour-liquid equilibrium (VLE) equations and their accuracy has been checked. The VLE constants are calculated by using Raoult-K formula (K=p0/p) and the results of the Maxwell-Bonnel and the Pitzer-Riedel equation are not satisfactory. Reduced Antoine equation has the results of an absolute mean deviation of 7.0℃ for equilibrium temperature and an absolute mean relative deviation of 15.6% for K.

  15. Integrated Model of DNA Sequence Numerical Representation and Artificial Neural Network for Human Donor and Acceptor Sites Prediction

    Directory of Open Access Journals (Sweden)

    Mohammed Abo-Zahhad

    2014-07-01

    Full Text Available Human Genome Project has led to a huge inflow of genomic data. After the completion of human genome sequencing, more and more effort is being put into identification of splicing sites of exons and introns (donor and acceptor sites. These invite bioinformatics to analysis the genome sequences and identify the location of exon and intron boundaries or in other words prediction of splicing sites. Prediction of splice sites in genic regions of DNA sequence is one of the most challenging aspects of gene structure recognition. Over the last two decades, artificial neural networks gradually became one of the essential tools in bioinformatics. In this paper artificial neural networks with different numerical mapping techniques have been employed for building integrated model for splice site prediction in genes. An artificial neural network is trained and then used to find splice sites in human genes. A comparison between different mapping methods using trained neural network in terms of their precision in prediction of donor and acceptor sites will be presented in this paper. Training and measuring performance of neural network are carried out using sequences of the human genome (GRch37/hg19- chr21. Simulation results indicate that using Electron-Ion Interaction Potential numerical mapping method with neural network yields to the best performance in prediction.

  16. Model Transformations? Transformation Models!

    NARCIS (Netherlands)

    Bézivin, J.; Büttner, F.; Gogolla, M.; Jouault, F.; Kurtev, I.; Lindow, A.

    2006-01-01

    Much of the current work on model transformations seems essentially operational and executable in nature. Executable descriptions are necessary from the point of view of implementation. But from a conceptual point of view, transformations can also be viewed as descriptive models by stating only the

  17. Modelling business models

    NARCIS (Netherlands)

    Simonse, W.L.

    2014-01-01

    Business model design does not always produce a “design” or “model” as the expected result. However, when designers are involved, a visual model or artifact is produced. To assist strategic managers in thinking about how they can act, the designers’ challenge is to combine both strategy and design n

  18. Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids

    Science.gov (United States)

    Lu, Hongduo; Li, Bin; Nordholm, Sture; Woodward, Clifford E.; Forsman, Jan

    2016-12-01

    An asymmetric restricted primitive model (ARPM) of electrolytes is proposed as a simple three parameter (charge q, diameter d, and charge displacement b) model of ionic liquids and solutions. Charge displacement allows electrostatic and steric interactions to operate between different centres, so that orientational correlations arise in ion-ion interactions. In this way the ionic system may have partly the character of a simple ionic fluid/solid and of a polar fluid formed from ion pairs. The present exploration of the system focuses on the ion pair formation mechanism, the relative concentration of paired and free ions and the consequences for the cohesive energy, and the tendency to form fluid or solid phase. In contrast to studies of similar (though not identical) models in the past, we focus on behaviours at room temperature. By MC and MD simulations of such systems composed of monovalent ions of hard-sphere (or essentially hard-sphere) diameter equal to 5 Å and a charge displacement ranging from 0 to 2 Å from the hard-sphere origin, we find that ion pairing dominates for b larger than 1 Å. When b exceeds about 1.5 Å, the system is essentially a liquid of dipolar ion pairs with a small presence of free ions. We also investigate dielectric behaviours of corresponding liquids, composed of purely dipolar species. Many basic features of ionic liquids appear to be remarkably consistent with those of our ARPM at ambient conditions, when b is around 1 Å. However, the rate of self-diffusion and, to a lesser extent, conductivity is overestimated, presumably due to the simple spherical shape of our ions in the ARPM. The relative simplicity of our ARPM in relation to the rich variety of new mechanisms and properties it introduces, and to the numerical simplicity of its exploration by theory or simulation, makes it an essential step on the way towards representation of the full complexity of ionic liquids.

  19. Discrete fragment model for apparent formation constants of actinide ions with humic substances

    Energy Technology Data Exchange (ETDEWEB)

    Sasaki, Takayuki; Yoshida, Hatsumi; Aoyama, Shunsuke; Kobayashi, Taishi; Takagi, Ikuji [Kyoto Univ. (Japan). Dept. of Nuclear Engineering; Moriyama, Hirotake [Kyoto Univ., Osaka (Japan). Research Reactor Inst.

    2015-09-01

    A semi-empirical thermodynamic model was applied to estimate the apparent formation constants of actinide ions, i.e., Th(IV), Pu(IV) and Np(V), with humic substances (HSs), including humic and fulvic acids, over a wide range of solution conditions, i.e., pH, ionic strength, and HS and metal concentrations. The hypothetical HSs consist of humic and fulvic acids with nine types of simple organic ligands, which include aromatic and aliphatic carboxyl groups and phenol groups, as binding sites. The abundance of each binding site in the hypothetical HSs was determined via a fitting analysis using an acid-dissociation dataset for several HSs. To determine the apparent formation constant of a given metal ion with HSs, 54 specific binding sites were considered, including nine monodentate sites (1:1 metal/ligand complexes) and 45 bidentate sites (1:2 metal/ligand complexes). The formation constant of each monodentate binding was determined from the experimental data, while those of the bidentate bindings were determined by considering two monodentate bindings and the chelating effect, for which one of the adjustable parameters was introduced in the model. Introduction of the other parameter, which is related to the fraction of monodentate to bidentate sites (i.e., the heterogeneity), afforded the parameter values with good correlation with the apparent formation constant data. The present model with adjusted parameter values well reproduced the experimental apparent complex formation constants for actinide ion interaction with HSs in a wide range of solution conditions except for those obtained at trace concentrations.

  20. Modelling SDL, Modelling Languages

    Directory of Open Access Journals (Sweden)

    Michael Piefel

    2007-02-01

    Full Text Available Today's software systems are too complex to implement them and model them using only one language. As a result, modern software engineering uses different languages for different levels of abstraction and different system aspects. Thus to handle an increasing number of related or integrated languages is the most challenging task in the development of tools. We use object oriented metamodelling to describe languages. Object orientation allows us to derive abstract reusable concept definitions (concept classes from existing languages. This language definition technique concentrates on semantic abstractions rather than syntactical peculiarities. We present a set of common concept classes that describe structure, behaviour, and data aspects of high-level modelling languages. Our models contain syntax modelling using the OMG MOF as well as static semantic constraints written in OMG OCL. We derive metamodels for subsets of SDL and UML from these common concepts, and we show for parts of these languages that they can be modelled and related to each other through the same abstract concepts.

  1. Two-fluid modeling of magnetosonic wave propagation in the partially ionized solar chromosphere

    Science.gov (United States)

    Maneva, Yana; Alvarez Laguna, Alejandro; Lani, Andrea; Poedts, Stefaan

    2016-04-01

    We perform 2D two-fluid simulations to study the effects of ion-neutral interactions on the propagation of magnetosonic waves in the partially ionized solar chromosphere, where the number density of neutrals significantly exceeds the number density of protons at low heights. Thus modeling the neutral-ion interactions and studying the effect of neutrals on the ambient plasma properties becomes important for better understanding the observed emission lines and the propagation of disturbances from the photosphere to the transition region and the corona. The role of charged particles (electrons and ions) is combined within resistive MHD approach with Coulomb collisions and anisotropic heat flux determined by Braginskii's transport coefficients. The electromagnetic fields are evolved according to the full Maxwell equations, allowing for propagation of higher frequency waves neglected by the standard MHD approximation. Separate mass, momentum and energy conservation equations are considered for the neutrals and the interaction between the different fluids is determined by the chemical reactions, such as impact ionization, radiative recombination and charge exchange, provided as additional source terms. To initialize the system we consider an ideal gas equation of state with equal initial temperatures for the electrons, ions and the neutrals and different density profiles. The initial temperature and density profiles are height-dependent and follow VAL C atmospheric model for the solar chromosphere. We have searched for a chemical and collisional equilibrium between the ions and the neutrals to minimize any unphysical outflows and artificial heating induced by initial pressure imbalances. Including different magnetic field profiles brings new source of plasma heating through Ohmic dissipation. The excitation and propagation of the magnetosonic waves depends on the type of the external velocity driver. As the waves propagate through the gravitationally stratified media

  2. Single-file diffusion and neurotransmitter transporters: Hodgkin and Keynes model revisited.

    Science.gov (United States)

    DeFelice, L J; Adams, S V; Ypey, D L

    2001-01-01

    Norepinephrine transporters (NETs) use the Na gradient to remove norepinephrine (NE) from the synaptic cleft of adrenergic neurons following NE release from the presynaptic terminal. By coupling NE to the inwardly directed Na gradient, it is possible to concentrate NE inside cells. This mechanism, which is referred to as co-transport or secondary transport (Läuger, 1991, Electrogenic Ion Pumps, Sinauer Associates) is apparently universal: Na coupled transport applies to serotonin transporters (SERTs), dopamine transporters (DATs), glutamate transporters, and many others, including transporters for osmolites, metabolites and substrates such as sugar. Recently we have shown that NETs and SERTs transport norepinephrine or serotonin as if Na and the transmitter permeated through an ion channel together 'Galli et al., 1998, PNAS 95, 13260-13265; Petersen and DeFelice, 1999, Nature Neurosci. 2, 605-610'. These data are paradoxical because it has been difficult to envisage how NE, for example, would couple to Na if these ions move passively through an open pore. An 'alternating access' model is usually evoked to explain coupling: in such models NE and Na bind to NET, which then undergoes a conformational change to release NE and Na on the inside. The empty transporter then turns outward to complete the cycle. Alternating-access models never afford access to an open channel. Rather, substrates and co-transported ions are occluded in the transporter and carried across the membrane. The coupling mechanism we propose is fundamentally different than the coupling mechanism evoked in the alternating access model. To explain coupling in co-transporters, we use a mechanism first evoked by 'Hodgkin and Keynes (1955) J. Physiol. 128, 61-88' to explain ion interactions in K-selective channels. In the Hodgkin and Keynes model, K ions move single-file through a long narrow pore. Their model accounted for the inward/outward flux ratio if they assumed that two K ions queue within the

  3. Discrete-state representation of ion permeation coupled to fast gating in a model of CLC-chloride channels: analytic estimation of the state-to-state rate constants.

    Science.gov (United States)

    Coalson, Rob D; Cheng, Mary Hongying

    2011-09-01

    Analytical estimation of state-to-state rate constants is carried out for a recently developed discrete state model of chloride ion motion in a CLC chloride channel (Coalson and Cheng, J. Phys. Chem. B 2010, 114, 1424). In the original presentation of this model, the same rate constants were evaluated via three-dimensional Brownian dynamics simulations. The underlying dynamical theory is an appropriate single- or multiparticle three-dimensional Smoluchowski equation. Taking advantage of approximate geometric symmetries (based on the details of the model channel geometry), well-known formulas for state-to-state transition rates are appealed to herein and adapted as necessary to the problem at hand. Rates of ionic influx from a bulk electrolyte reservoir to the nearest binding site within the channel pore are particularly challenging to compute analytically because they reflect multi-ion interactions (as opposed to single-ion dynamics). A simple empirical correction factor is added to the single-ion rate constant formula in this case to account for the saturation of influx rate constants with increasing bulk Cl(-) concentration. Overall, the agreement between all analytically estimated rate constants is within a factor of 2 of those computed via three-dimensional Brownian dynamics simulations, and often better than this. Current-concentration curves obtained using rate constants derived from these two different computational approaches agree to within 25%.

  4. Actant Models

    DEFF Research Database (Denmark)

    Poulsen, Helle

    1996-01-01

    This paper presents a functional modelling method called Actant Modelling rooted in linguistics and semiotics. Actant modelling can be integrated with Multilevel Flow Modelling (MFM) in order to give an interpretation of actants.......This paper presents a functional modelling method called Actant Modelling rooted in linguistics and semiotics. Actant modelling can be integrated with Multilevel Flow Modelling (MFM) in order to give an interpretation of actants....

  5. Modelling the models

    CERN Multimedia

    Anaïs Schaeffer

    2012-01-01

    By analysing the production of mesons in the forward region of LHC proton-proton collisions, the LHCf collaboration has provided key information needed to calibrate extremely high-energy cosmic ray models.   Average transverse momentum (pT) as a function of rapidity loss ∆y. Black dots represent LHCf data and the red diamonds represent SPS experiment UA7 results. The predictions of hadronic interaction models are shown by open boxes (sibyll 2.1), open circles (qgsjet II-03) and open triangles (epos 1.99). Among these models, epos 1.99 shows the best overall agreement with the LHCf data. LHCf is dedicated to the measurement of neutral particles emitted at extremely small angles in the very forward region of LHC collisions. Two imaging calorimeters – Arm1 and Arm2 – take data 140 m either side of the ATLAS interaction point. “The physics goal of this type of analysis is to provide data for calibrating the hadron interaction models – the well-known &...

  6. Modelling Practice

    DEFF Research Database (Denmark)

    2011-01-01

    This chapter deals with the practicalities of building, testing, deploying and maintaining models. It gives specific advice for each phase of the modelling cycle. To do this, a modelling framework is introduced which covers: problem and model definition; model conceptualization; model data...... requirements; model construction; model solution; model verification; model validation and finally model deployment and maintenance. Within the adopted methodology, each step is discussedthrough the consideration of key issues and questions relevant to the modelling activity. Practical advice, based on many...... years of experience is providing in directing the reader in their activities.Traps and pitfalls are discussed and strategies also given to improve model development towards “fit-for-purpose” models. The emphasis in this chapter is the adoption and exercise of a modelling methodology that has proven very...

  7. Multifluid Modeling of the Partially Ionized Chromosphere with Effects of Impact Ionization, Radiative Recombination and Charge Exchange

    Science.gov (United States)

    Maneva, Y. G.; Poedts, D. S.; Alvarez Laguna, A.; Lani, A.

    2015-12-01

    Neutrals play an important role in the evolution of the weakly ionized solar chromosphere where the number density of neutrals can vastly exceed the number density of protons. Therefore modeling the neutral-ion interactions and studying the effect of neutrals on the ambient plasma properties is an important task for better understanding the observed emission lines and the propagation of disturbances from the photosphere to the transition region and the corona. To pursue this goal we have developed two-fluid and three-fluid simulation setups to study the interaction between electrons, ions and neutrals in a reactive gravitationally stratified collisional media. The model considers the electrons and ions within the resistive MHD approach with Coulomb collisions and anisotropic heat flux determined by Braginskii's transport coefficients. The electromagnetic fields are evolved according to the full Maxwell equations, allowing for propagation of higher frequency waves neglected by the standard MHD approximation. Separate mass, momentum and energy conservation equations are considered for the neutrals and the interaction between the different fluids is determined by the chemical reactions, such as impact ionization, radiative recombination and charge exchange, provided as additional source terms. To initialize the system we consider an ideal gas equation of state with equal initial temperatures for the electrons, ions and the neutrals and different density profiles. The initial temperature and density profiles are height-dependent and follow VAL C atmospheric model for the solar chromosphere. We have searched for a chemical and collisional equilibrium between the ions and the neutrals in the hydrostatic case to avoid unphysical outflows and artificial heating induced by initial pressure imbalances. Next we consider ion-neutral interactions in magnetized plasma with an initial magnetic profile, corresponding to emerging magnetic funnel. Finally we include an external

  8. Promoting Models

    Science.gov (United States)

    Li, Qin; Zhao, Yongxin; Wu, Xiaofeng; Liu, Si

    There can be multitudinous models specifying aspects of the same system. Each model has a bias towards one aspect. These models often override in specific aspects though they have different expressions. A specification written in one model can be refined by introducing additional information from other models. The paper proposes a concept of promoting models which is a methodology to obtain refinements with support from cooperating models. It refines a primary model by integrating the information from a secondary model. The promotion principle is not merely an academic point, but also a reliable and robust engineering technique which can be used to develop software and hardware systems. It can also check the consistency between two specifications from different models. A case of modeling a simple online shopping system with the cooperation of the guarded design model and CSP model illustrates the practicability of the promotion principle.

  9. Cadastral Modeling

    DEFF Research Database (Denmark)

    Stubkjær, Erik

    2005-01-01

    Modeling is a term that refers to a variety of efforts, including data and process modeling. The domain to be modeled may be a department, an organization, or even an industrial sector. E-business presupposes the modeling of an industrial sector, a substantial task. Cadastral modeling compares to...

  10. Ion spectroscopy for improvement of the physical beam model for therapy planning in ion beam therapy

    Energy Technology Data Exchange (ETDEWEB)

    Arico, Giulia

    2016-11-23

    Helium and carbon ions enable a more conformal dose distribution, narrower penumbra and higher relative biological effectiveness than photon and proton radiotherapy. However, they may undergo nuclear fragmentation in the patient tissues and the arising secondary fragments affect the delivered biological dose distributions. Currently there is a lack of data regarding ion nuclear fragmentation. One reason is the large size (up to some meters) of the experimental setups required for the investigations. In this thesis a new method is presented, which makes use of versatile pixelated semiconductor detectors (Timepix). This method is based on tracking of single particles and pattern recognition of their signals in the detectors. Measurements were performed at the HIT facility. The mixed radiation field arising from 430 MeV/u carbon ion beams and 221 MeV/u helium ion beams in water and in PMMA targets was investigated. The amounts of primary (carbon or helium) ions detected behind targets with the same water equivalent thickness (WET) were found to be in agreement within the statistical uncertainties. However, more fragments (differences up to 20% in case of H) and narrower lateral particle distributions were measured behind the PMMA than the water targets. The spectra of ions behind tissue surrogates and corresponding water targets with the same WET were analysed. The results obtained with adipose and inner bone surrogates and with the equivalent water phantoms were found to be consistent within the uncertainties. Significant differences in the results were observed in the case of lung and cortical bone surrogates when compared to the water phantoms. The experimental results were compared to FLUKA Monte Carlo simulations. This comparison could contribute to enhance the ion interaction models currently implemented for {sup 12}C and {sup 4}He ion beams.

  11. Application of thermodynamic data from THEREDA with THROUHREACT; Anwendung thermodynamischer Daten aus THEREDA mit TOUGHREACT

    Energy Technology Data Exchange (ETDEWEB)

    Seher, Holger; Weyand, Torben; Bracke, Guido

    2017-02-15

    Codes from the TOUGH family are used by GRS for many issues of the final radioactive waste disposal. For geochemical modeling in highly saline solutions the project THEREDA offers qualified thermodynamic data sets with Pitzer parameters that can be used as input data for specific systems and geochemical codes. For the application of thermodynamic data base from THEREDA in model calculations with THROUGHREACT a tool for the reformatting of the data sets was developed. THROUGHREACT will be used in the future for modeling of reactive transport in final radioactive waste repositories including complex processes.

  12. Secondary Neutron Production from Space Radiation Interactions: Advances in Model and Experimental Data Base Development

    Science.gov (United States)

    Heilbronn, Lawrence H.; Townsend, Lawrence W.; Braley, G. Scott; Iwata, Yoshiyuki; Iwase, Hiroshi; Nakamura, Takashi; Ronningen, Reginald M.; Cucinotta, Francis A.

    2003-01-01

    For humans engaged in long-duration missions in deep space or near-Earth orbit, the risk from exposure to galactic and solar cosmic rays is an important factor in the design of spacecraft, spacesuits, and planetary bases. As cosmic rays are transported through shielding materials and human tissue components, a secondary radiation field is produced. Neutrons are an important component of that secondary field, especially in thickly-shielded environments. Calculations predict that 50% of the dose-equivalent in a lunar or Martian base comes from neutrons, and a recent workshop held at the Johnson Space Center concluded that as much as 30% of the dose in the International Space Station may come from secondary neutrons. Accelerator facilities provide a means for measuring the effectiveness of various materials in their ability to limit neutron production, using beams and energies that are present in cosmic radiation. The nearly limitless range of beams, energies, and target materials that are present in space, however, means that accelerator-based experiments will not provide a complete database of cross sections and thick-target yields that are necessary to plan and design long-duration missions. As such, accurate nuclear models of neutron production are needed, as well as data sets that can be used to compare with, and verify, the predictions from such models. Improvements in a model of secondary neutron production from heavy-ion interactions are presented here, along with the results from recent accelerator-based measurements of neutron-production cross sections. An analytical knockout-ablation model capable of predicting neutron production from high-energy hadron-hadron interactions (both nucleon-nucleus and nucleus-nucleus collisions) has been previously developed. In the knockout stage, the collision between two nuclei result in the emission of one or more nucleons from the projectile and/or target. The resulting projectile and target remnants, referred to as

  13. Secondary Neutron Production from Space Radiation Interactions: Advances in Model and Experimental Data Base Development

    Science.gov (United States)

    Heilbronn, Lawrence H.; Townsend, Lawrence W.; Braley, G. Scott; Iwata, Yoshiyuki; Iwase, Hiroshi; Nakamura, Takashi; Ronningen, Reginald M.; Cucinotta, Francis A.

    2003-01-01

    For humans engaged in long-duration missions in deep space or near-Earth orbit, the risk from exposure to galactic and solar cosmic rays is an important factor in the design of spacecraft, spacesuits, and planetary bases. As cosmic rays are transported through shielding materials and human tissue components, a secondary radiation field is produced. Neutrons are an important component of that secondary field, especially in thickly-shielded environments. Calculations predict that 50% of the dose-equivalent in a lunar or Martian base comes from neutrons, and a recent workshop held at the Johnson Space Center concluded that as much as 30% of the dose in the International Space Station may come from secondary neutrons. Accelerator facilities provide a means for measuring the effectiveness of various materials in their ability to limit neutron production, using beams and energies that are present in cosmic radiation. The nearly limitless range of beams, energies, and target materials that are present in space, however, means that accelerator-based experiments will not provide a complete database of cross sections and thick-target yields that are necessary to plan and design long-duration missions. As such, accurate nuclear models of neutron production are needed, as well as data sets that can be used to compare with, and verify, the predictions from such models. Improvements in a model of secondary neutron production from heavy-ion interactions are presented here, along with the results from recent accelerator-based measurements of neutron-production cross sections. An analytical knockout-ablation model capable of predicting neutron production from high-energy hadron-hadron interactions (both nucleon-nucleus and nucleus-nucleus collisions) has been previously developed. In the knockout stage, the collision between two nuclei result in the emission of one or more nucleons from the projectile and/or target. The resulting projectile and target remnants, referred to as

  14. Model Warehouse

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    This paper puts forward a new conception:model warehouse,analyzes the reason why model warehouse appears and introduces the characteristics and architecture of model warehouse.Last,this paper points out that model warehouse is an important part of WebGIS.

  15. Constitutive Models

    DEFF Research Database (Denmark)

    2011-01-01

    procedure is introduced for the analysis and solution of property models. Models that capture and represent the temperature dependent behaviour of physical properties are introduced, as well as equation of state models (EOS) such as the SRK EOS. Modelling of liquid phase activity coefficients are also......This chapter presents various types of constitutive models and their applications. There are 3 aspects dealt with in this chapter, namely: creation and solution of property models, the application of parameter estimation and finally application examples of constitutive models. A systematic...... covered, illustrating several models such as the Wilson equation and NRTL equation, along with their solution strategies. A section shows how to use experimental data to regress the property model parameters using a least squares approach. A full model analysis is applied in each example that discusses...

  16. Model cities

    OpenAIRE

    Batty, M.

    2007-01-01

    The term ?model? is now central to our thinking about how weunderstand and design cities. We suggest a variety of ways inwhich we use ?models?, linking these ideas to Abercrombie?sexposition of Town and Country Planning which represented thestate of the art fifty years ago. Here we focus on using models asphysical representations of the city, tracing the development ofsymbolic models where the focus is on simulating how functiongenerates form, to iconic models where the focus is on representi...

  17. Model theory

    CERN Document Server

    Chang, CC

    2012-01-01

    Model theory deals with a branch of mathematical logic showing connections between a formal language and its interpretations or models. This is the first and most successful textbook in logical model theory. Extensively updated and corrected in 1990 to accommodate developments in model theoretic methods - including classification theory and nonstandard analysis - the third edition added entirely new sections, exercises, and references. Each chapter introduces an individual method and discusses specific applications. Basic methods of constructing models include constants, elementary chains, Sko

  18. Molecular Dynamics Simulation Study of Parallel Telomeric DNA Quadruplexes at Different Ionic Strengths: Evaluation of Water and Ion Models.

    Science.gov (United States)

    Rebič, Matúš; Laaksonen, Aatto; Šponer, Jiří; Uličný, Jozef; Mocci, Francesca

    2016-08-04

    Most molecular dynamics (MD) simulations of DNA quadruplexes have been performed under minimal salt conditions using the Åqvist potential parameters for the cation with the TIP3P water model. Recently, this combination of parameters has been reported to be problematic for the stability of quadruplex DNA, especially caused by the ion interactions inside or near the quadruplex channel. Here, we verify how the choice of ion parameters and water model can affect the quadruplex structural stability and the interactions with the ions outside the channel. We have performed a series of MD simulations of the human full-parallel telomeric quadruplex by neutralizing its negative charge with K(+) ions. Three combinations of different cation potential parameters and water models have been used: (a) Åqvist ion parameters, TIP3P water model; (b) Joung and Cheatham ion parameters, TIP3P water model; and (c) Joung and Cheatham ion parameters, TIP4Pew water model. For the combinations (b) and (c), the effect of the ionic strength has been evaluated by adding increasing amounts of KCl salt (50, 100, and 200 mM). Two independent simulations using the Åqvist parameters with the TIP3P model show that this combination is clearly less suited for the studied quadruplex with K(+) as counterions. In both simulations, one ion escapes from the channel, followed by significant deformation of the structure, leading to deviating conformation compared to that in the reference crystallographic data. For the other combinations of ion and water potentials, no tendency is observed for the channel ions to escape from the quadruplex channel. In addition, the internal mobility of the three loops, torsion angles, and counterion affinity have been investigated at varied salt concentrations. In summary, the selection of ion and water models is crucial as it can affect both the structure and dynamics as well as the interactions of the quadruplex with its counterions. The results obtained with the TIP4Pew

  19. Event Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2001-01-01

    The purpose of this chapter is to discuss conceptual event modeling within a context of information modeling. Traditionally, information modeling has been concerned with the modeling of a universe of discourse in terms of information structures. However, most interesting universes of discourse...... are dynamic and we present a modeling approach that can be used to model such dynamics. We characterize events as both information objects and change agents (Bækgaard 1997). When viewed as information objects events are phenomena that can be observed and described. For example, borrow events in a library can...

  20. Event Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2001-01-01

    The purpose of this chapter is to discuss conceptual event modeling within a context of information modeling. Traditionally, information modeling has been concerned with the modeling of a universe of discourse in terms of information structures. However, most interesting universes of discourse...... are dynamic and we present a modeling approach that can be used to model such dynamics.We characterize events as both information objects and change agents (Bækgaard 1997). When viewed as information objects events are phenomena that can be observed and described. For example, borrow events in a library can...

  1. Numerical models

    Digital Repository Service at National Institute of Oceanography (India)

    Unnikrishnan, A; Manoj, N.T.

    Various numerical models used to study the dynamics and horizontal distribution of salinity in Mandovi-Zuari estuaries, Goa, India is discussed in this chapter. Earlier, a one-dimensional network model was developed for representing the complex...

  2. Computable models

    CERN Document Server

    Turner, Raymond

    2009-01-01

    Computational models can be found everywhere in present day science and engineering. In providing a logical framework and foundation for the specification and design of specification languages, Raymond Turner uses this framework to introduce and study computable models. In doing so he presents the first systematic attempt to provide computational models with a logical foundation. Computable models have wide-ranging applications from programming language semantics and specification languages, through to knowledge representation languages and formalism for natural language semantics. They are al

  3. MODELING CONSCIOUSNESS

    OpenAIRE

    Taylor, J G

    2009-01-01

    We present tentative answers to three questions: firstly, what is to be assumed about the structure of the brain in attacking the problem of modeling consciousness; secondly, what is it about consciousness that is attempting to be modeled; and finally, what is taken on board the modeling enterprise, if anything, from the vast works by philosophers about the nature of mind.

  4. Zeebrugge Model

    DEFF Research Database (Denmark)

    Sclütter, Flemming; Frigaard, Peter; Liu, Zhou

    This report presents the model test results on wave run-up on the Zeebrugge breakwater under the simulated prototype storms. The model test was performed in January 2000 at the Hydraulics & Coastal Engineering Laboratory, Aalborg University. The detailed description of the model is given...

  5. Interface models

    DEFF Research Database (Denmark)

    Ravn, Anders P.; Staunstrup, Jørgen

    1994-01-01

    This paper proposes a model for specifying interfaces between concurrently executing modules of a computing system. The model does not prescribe a particular type of communication protocol and is aimed at describing interfaces between both software and hardware modules or a combination of the two....... The model describes both functional and timing properties of an interface...

  6. Constitutive Models

    DEFF Research Database (Denmark)

    2011-01-01

    This chapter presents various types of constitutive models and their applications. There are 3 aspects dealt with in this chapter, namely: creation and solution of property models, the application of parameter estimation and finally application examples of constitutive models. A systematic...

  7. Model Experiments and Model Descriptions

    Science.gov (United States)

    Jackman, Charles H.; Ko, Malcolm K. W.; Weisenstein, Debra; Scott, Courtney J.; Shia, Run-Lie; Rodriguez, Jose; Sze, N. D.; Vohralik, Peter; Randeniya, Lakshman; Plumb, Ian

    1999-01-01

    The Second Workshop on Stratospheric Models and Measurements Workshop (M&M II) is the continuation of the effort previously started in the first Workshop (M&M I, Prather and Remsberg [1993]) held in 1992. As originally stated, the aim of M&M is to provide a foundation for establishing the credibility of stratospheric models used in environmental assessments of the ozone response to chlorofluorocarbons, aircraft emissions, and other climate-chemistry interactions. To accomplish this, a set of measurements of the present day atmosphere was selected. The intent was that successful simulations of the set of measurements should become the prerequisite for the acceptance of these models as having a reliable prediction for future ozone behavior. This section is divided into two: model experiment and model descriptions. In the model experiment, participant were given the charge to design a number of experiments that would use observations to test whether models are using the correct mechanisms to simulate the distributions of ozone and other trace gases in the atmosphere. The purpose is closely tied to the needs to reduce the uncertainties in the model predicted responses of stratospheric ozone to perturbations. The specifications for the experiments were sent out to the modeling community in June 1997. Twenty eight modeling groups responded to the requests for input. The first part of this section discusses the different modeling group, along with the experiments performed. Part two of this section, gives brief descriptions of each model as provided by the individual modeling groups.

  8. Scalable Models Using Model Transformation

    Science.gov (United States)

    2008-07-13

    and the following companies: Agilent, Bosch, HSBC , Lockheed-Martin, National Instruments, and Toyota. Scalable Models Using Model Transformation...parametrization, and workflow automation. (AFRL), the State of California Micro Program, and the following companies: Agi- lent, Bosch, HSBC , Lockheed

  9. Cadastral Modeling

    DEFF Research Database (Denmark)

    Stubkjær, Erik

    2005-01-01

    to the modeling of an industrial sector, as it aims at rendering the basic concepts that relate to the domain of real estate and the pertinent human activities. The palpable objects are pieces of land and buildings, documents, data stores and archives, as well as persons in their diverse roles as owners, holders...... to land. The paper advances the position that cadastral modeling has to include not only the physical objects, agents, and information sets of the domain, but also the objectives or requirements of cadastral systems.......Modeling is a term that refers to a variety of efforts, including data and process modeling. The domain to be modeled may be a department, an organization, or even an industrial sector. E-business presupposes the modeling of an industrial sector, a substantial task. Cadastral modeling compares...

  10. Thermodynamic Model for the Solubility of Ba(SeO4, SO4) Precipitates

    Energy Technology Data Exchange (ETDEWEB)

    Rai, D.; Felmy, Andrew R.; Moore, Dean A.; Kitamura, Akira; Yoshikawa, Hideki; Doi, Reisuke; Yoshida, Yasushi

    2014-08-15

    The solubility of Ba(SeO4, SO4) precipitates was determined as a function of the BaSeO4 mole fractions, ranging from 0.0015 to 0.3830, and time with an equilibration period extending to as long as 302 days. Equilibrium/steady state conditions in this system are reached in ≤ 65 days. Pitzer’s ion interaction model was used to calculate solid and aqueous phase activity coefficients. Thermodynamic analyses showed that the data do not satisfy Gibbs-Duhem equation, thereby demonstrating that a single-solid solution phase does not control both the selenate and sulfate concentrations. Our extensive data with log 10 [Ba] ranging from -3.6 to -5.9 mol kg-1, log 10 [SeO4] rangingfrom-3.6 to -5.2 mol kg-1, and log 10 [SO4] ranging from-4.0 to -5.3 mol kg-1 can be explained with the formation of an ideal BaSeO4 solid solution phase that controls the selenium concentrations and a slightly disordered/less-crystalline BaSO4(s) (log 10Κ°sp = -9.5 instead of -10.05 for barite) that controls the sulfate concentrations. In these experiments the BaSO4 component of the solid solution phase never reaches thermodynamic equilibrium with the aqueous phase. Thermodynamic interpretations of the data show that both the ideal BaSeO4 solid solution phase and less-crystalline BaSO4 (s) phase are in equilibrium with each other in the entire range of BaSeO4 mole fractions investigated in this study.

  11. Modelling in Business Model design

    NARCIS (Netherlands)

    Simonse, W.L.

    2013-01-01

    It appears that business model design might not always produce a design or model as the expected result. However when designers are involved, a visual model or artefact is produced. To assist strategic managers in thinking about how they can act, the designers challenge is to combine strategy and

  12. Climate Models

    Science.gov (United States)

    Druyan, Leonard M.

    2012-01-01

    Climate models is a very broad topic, so a single volume can only offer a small sampling of relevant research activities. This volume of 14 chapters includes descriptions of a variety of modeling studies for a variety of geographic regions by an international roster of authors. The climate research community generally uses the rubric climate models to refer to organized sets of computer instructions that produce simulations of climate evolution. The code is based on physical relationships that describe the shared variability of meteorological parameters such as temperature, humidity, precipitation rate, circulation, radiation fluxes, etc. Three-dimensional climate models are integrated over time in order to compute the temporal and spatial variations of these parameters. Model domains can be global or regional and the horizontal and vertical resolutions of the computational grid vary from model to model. Considering the entire climate system requires accounting for interactions between solar insolation, atmospheric, oceanic and continental processes, the latter including land hydrology and vegetation. Model simulations may concentrate on one or more of these components, but the most sophisticated models will estimate the mutual interactions of all of these environments. Advances in computer technology have prompted investments in more complex model configurations that consider more phenomena interactions than were possible with yesterday s computers. However, not every attempt to add to the computational layers is rewarded by better model performance. Extensive research is required to test and document any advantages gained by greater sophistication in model formulation. One purpose for publishing climate model research results is to present purported advances for evaluation by the scientific community.

  13. Mathematical modelling

    CERN Document Server

    2016-01-01

    This book provides a thorough introduction to the challenge of applying mathematics in real-world scenarios. Modelling tasks rarely involve well-defined categories, and they often require multidisciplinary input from mathematics, physics, computer sciences, or engineering. In keeping with this spirit of modelling, the book includes a wealth of cross-references between the chapters and frequently points to the real-world context. The book combines classical approaches to modelling with novel areas such as soft computing methods, inverse problems, and model uncertainty. Attention is also paid to the interaction between models, data and the use of mathematical software. The reader will find a broad selection of theoretical tools for practicing industrial mathematics, including the analysis of continuum models, probabilistic and discrete phenomena, and asymptotic and sensitivity analysis.

  14. Turbulence Model

    DEFF Research Database (Denmark)

    Nielsen, Mogens Peter; Shui, Wan; Johansson, Jens

    2011-01-01

    In this report a new turbulence model is presented.In contrast to the bulk of modern work, the model is a classical continuum model with a relatively simple constitutive equation. The constitutive equation is, as usual in continuum mechanics, entirely empirical. It has the usual Newton or Stokes...... term with stresses depending linearly on the strain rates. This term takes into account the transfer of linear momentum from one part of the fluid to another. Besides there is another term, which takes into account the transfer of angular momentum. Thus the model implies a new definition of turbulence....... The model is in a virgin state, but a number of numerical tests have been carried out with good results. It is published to encourage other researchers to study the model in order to find its merits and possible limitations....

  15. Mathematical modelling

    DEFF Research Database (Denmark)

    Blomhøj, Morten

    2004-01-01

    Developing competences for setting up, analysing and criticising mathematical models are normally seen as relevant only from and above upper secondary level. The general belief among teachers is that modelling activities presuppose conceptual understanding of the mathematics involved. Mathematical...... modelling, however, can be seen as a practice of teaching that place the relation between real life and mathematics into the centre of teaching and learning mathematics, and this is relevant at all levels. Modelling activities may motivate the learning process and help the learner to establish cognitive...... roots for the construction of important mathematical concepts. In addition competences for setting up, analysing and criticising modelling processes and the possible use of models is a formative aim in this own right for mathematics teaching in general education. The paper presents a theoretical...

  16. Metal-ion interactions with carbohydrates. Crystal structure and FT-IR study of the SmCl3-ribose complex.

    Science.gov (United States)

    Lu, Yan; Guo, Jianyu

    2006-04-10

    A single-crystal of SmCl3.C5H10O5.5H2O was obtained from methanol-water solution and its structure determined by X-ray. Two forms of the complex as a pair of anomers and related conformers were found in the single-crystal in a disordered state. One ligand is alpha-D-ribopyranose in the 4C1 conformation and the other one is beta-D-ribopyranose. The anomeric ratio is 1:1. Both ligands provide three hydroxyl groups in ax-eq-ax orientation for coordination. The Sm3+ ion is nine-coordinated with five Sm-O bonds from water molecules, three Sm-O bonds from hydroxyl groups of the D-ribopyranose and one Sm-Cl bond. The hydroxyl groups, water molecules and chloride ions form an extensive hydrogen-bond network. The IR spectral C-C, O-H, C-O, and C-O-H vibrations were observed to be shifted in the complex and the IR results are in accord with those of X-ray diffraction.

  17. Conceptual Engineering Method for Attenuating He Ion Interactions on First Wall Components in the Fusion Test Facility (FTF) Employing a Low-Pressure Noble Gas

    Energy Technology Data Exchange (ETDEWEB)

    C.A.Gentile, W.R.Blanchard, T.Kozub, C.Priniski, I.Zatz, S.Obenschain

    2009-09-21

    It has been shown that post detonation energetic helium ions can drastically reduce the useful life of the (dry) first wall of an IFE reactor due to the accumulation of implanted helium. For the purpose of attenuating energetic helium ions from interacting with first wall components in the Fusion Test Facility (FTF) target chamber, several concepts have been advanced. These include magnetic intervention (MI), deployment of a dynamically moving first wall, use of a sacrificial shroud, designing the target chamber large enough to mitigate the damage caused by He ions on the target chamber wall, and the use of a low pressure noble gas resident in the target chamber during pulse power operations. It is proposed that employing a low-pressure (~ 1 torr equivalent) noble gas in the target chamber will thermalize energetic helium ions prior to interaction with the wall. The principle benefit of this concept is the simplicity of the design and the utilization of (modified) existing technologies for pumping and processing the noble ambient gas. Although the gas load in the system would be increased over other proposed methods, the use of a "gas shield" may provide a cost effective method of greatly extending the first wall of the target chamber. An engineering study has been initiated to investigate conceptual engineering metmethods for implementing a viable gas shield strategy in the FTF.

  18. Electronic stopping of keV nitrogen ions interacting with a Pt(110) (1 x 2) surface - a tool to characterize electronic surfaces

    NARCIS (Netherlands)

    Robin, A; Postnikov, AV; Heiland, W

    2005-01-01

    Ion channeling is used to investigate the electronic density corrugation at surfaces by analysing the electronic stopping behaviour of ions scattering grazingly off a clean single crystalline Pt(110)(1 x 2) surface. We use the fact that under these conditions the elastic contribution can be separate

  19. Comparative Multi Fractal De-trended Fluctuation Analysis of heavy ion interactions at a few GeV to a few hundred GeV

    CERN Document Server

    Bhoumik, Gopa; Bhattacharyya, Swarnapratim; Ghosh, Dipak

    2016-01-01

    We have studied the multifractality of pion emission process in 16O-AgBr interactions at 2.1AGeV & 60AGeV, 12CAgBr &24Mg-AgBr interactions at 4.5AGeV and 32S-AgBr interactions at 200AGeV using Multifractal Detrended Fluctuation Analysis (MFDFA) method which is capable of extracting the actual multifractal property filtering out the average trend of fluctuation. The analysis revels that the pseudo rapidity distribution of the shower particles is multifractal in nature for all the interactions i.e. pion production mechanism has in built multi-scale self-similarity property. We have employed MFDFA method for randomly generated events for 32S-AgBr interactions at 200 AGeV. Comparison of expt. results with those obtained from randomly generated data set reveals that the source of multifractality in our data is the presence of long range correlation. Comparing the results obtained from different interactions, it may be concluded that strength of multifractality decreases with projectile mass for same projec...

  20. The p-H symmetry breaking in dissociative ionization of H2 due to the molecular ion interaction with the ejected electron

    CERN Document Server

    Serov, Vladislav V

    2014-01-01

    We propose a novel mechanism of electron localization and molecular symmetry breaking in dissociative photoionization of the \\H molecule. The Coulomb field of the ejected electron can induce transition of the remaining H$_2^+$ ion from the gerade $^2\\Sigma_g^1(1s\\sigma_g)$ to the ungerade $^2\\Sigma_u^1(2p\\sigma_u)$ electronic state when the nuclei in a bound vibrational state are near the outer turning point. The superposition of this process with a direct transition to vibrational continuum should produce a non-gerade ionic state which results in observed asymmetry in the $p$-H ejection relative to the electron ejection direction at a small kinetic energy release.

  1. Spherical models

    CERN Document Server

    Wenninger, Magnus J

    2012-01-01

    Well-illustrated, practical approach to creating star-faced spherical forms that can serve as basic structures for geodesic domes. Complete instructions for making models from circular bands of paper with just a ruler and compass. Discusses tessellation, or tiling, and how to make spherical models of the semiregular solids and concludes with a discussion of the relationship of polyhedra to geodesic domes and directions for building models of domes. "". . . very pleasant reading."" - Science. 1979 edition.

  2. Zeebrugge Model

    DEFF Research Database (Denmark)

    Liu, Zhou; Frigaard, Peter

    This report presents the model on wave run-up and run-down on the Zeebrugge breakwater under short-crested oblique wave attacks. The model test was performed in March-April 2000 at the Hydraulics & Coastal Engineering Laboratory, Aalborg University.......This report presents the model on wave run-up and run-down on the Zeebrugge breakwater under short-crested oblique wave attacks. The model test was performed in March-April 2000 at the Hydraulics & Coastal Engineering Laboratory, Aalborg University....

  3. Stream Modelling

    DEFF Research Database (Denmark)

    Vestergaard, Kristian

    the engineers, but as the scale and the complexity of the hydraulic works increased, the mathematical models became so complex that a mathematical solution could not be obtained. This created a demand for new methods and again the experimental investigation became popular, but this time as measurements on small......-scale models. But still the scale and complexity of hydraulic works were increasing, and soon even small-scale models reached a natural limit for some applications. In the mean time the modern computer was developed, and it became possible to solve complex mathematical models by use of computer-based numerical...

  4. Ventilation Model

    Energy Technology Data Exchange (ETDEWEB)

    V. Chipman

    2002-10-05

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their post-closure analyses. The Ventilation Model report was initially developed to analyze the effects of preclosure continuous ventilation in the Engineered Barrier System (EBS) emplacement drifts, and to provide heat removal data to support EBS design. Revision 00 of the Ventilation Model included documentation of the modeling results from the ANSYS-based heat transfer model. The purposes of Revision 01 of the Ventilation Model are: (1) To validate the conceptual model for preclosure ventilation of emplacement drifts and verify its numerical application in accordance with new procedural requirements as outlined in AP-SIII-10Q, Models (Section 7.0). (2) To satisfy technical issues posed in KTI agreement RDTME 3.14 (Reamer and Williams 2001a). Specifically to demonstrate, with respect to the ANSYS ventilation model, the adequacy of the discretization (Section 6.2.3.1), and the downstream applicability of the model results (i.e. wall heat fractions) to

  5. Modeling Documents with Event Model

    Directory of Open Access Journals (Sweden)

    Longhui Wang

    2015-08-01

    Full Text Available Currently deep learning has made great breakthroughs in visual and speech processing, mainly because it draws lessons from the hierarchical mode that brain deals with images and speech. In the field of NLP, a topic model is one of the important ways for modeling documents. Topic models are built on a generative model that clearly does not match the way humans write. In this paper, we propose Event Model, which is unsupervised and based on the language processing mechanism of neurolinguistics, to model documents. In Event Model, documents are descriptions of concrete or abstract events seen, heard, or sensed by people and words are objects in the events. Event Model has two stages: word learning and dimensionality reduction. Word learning is to learn semantics of words based on deep learning. Dimensionality reduction is the process that representing a document as a low dimensional vector by a linear mode that is completely different from topic models. Event Model achieves state-of-the-art results on document retrieval tasks.

  6. Study on the Method of Minifying Free Energy and Solubility Product for the Calculation of the Equilibrium of Salt-water System%盐-水体系溶解平衡计算的自由能最小化及溶度积方法

    Institute of Scientific and Technical Information of China (English)

    宋彭生; 黄雪莉

    2007-01-01

      According to the basic physic-chemical principal of electrolyte solution and Pitzer Ion Interaction Approach, study on the calculation of the equilibrium of salt-water system was carried out by calculating the activity coefficient of electrolyte solution and osmotic coefficient of water. The research showed:the method of minifying free energy was effective for the calculation of the equilibrium of salt-water system, its result was accord with that of method of solubility product.%  根据电解质溶液的基本物理化学原理和近代电解质溶液理论的Pitzer离子相互作用模型,通过计算浓电解质溶液的活度系数和水的活度,研究了盐-水体系溶解平衡的计算方法。结果表明,体系Gibbs自由能最小化方法是计算盐-水体系溶解平衡的一种有效方法,其计算结果与溶度积法一致。

  7. Model Selection for Geostatistical Models

    Energy Technology Data Exchange (ETDEWEB)

    Hoeting, Jennifer A.; Davis, Richard A.; Merton, Andrew A.; Thompson, Sandra E.

    2006-02-01

    We consider the problem of model selection for geospatial data. Spatial correlation is typically ignored in the selection of explanatory variables and this can influence model selection results. For example, the inclusion or exclusion of particular explanatory variables may not be apparent when spatial correlation is ignored. To address this problem, we consider the Akaike Information Criterion (AIC) as applied to a geostatistical model. We offer a heuristic derivation of the AIC in this context and provide simulation results that show that using AIC for a geostatistical model is superior to the often used approach of ignoring spatial correlation in the selection of explanatory variables. These ideas are further demonstrated via a model for lizard abundance. We also employ the principle of minimum description length (MDL) to variable selection for the geostatistical model. The effect of sampling design on the selection of explanatory covariates is also explored.

  8. Didactical modelling

    DEFF Research Database (Denmark)

    Højgaard, Tomas; Hansen, Rune

    2016-01-01

    The purpose of this paper is to introduce Didactical Modelling as a research methodology in mathematics education. We compare the methodology with other approaches and argue that Didactical Modelling has its own specificity. We discuss the methodological “why” and explain why we find it useful to...

  9. Didactical modelling

    OpenAIRE

    Højgaard, Tomas; Hansen, Rune

    2016-01-01

    The purpose of this paper is to introduce Didactical Modelling as a research methodology in mathematics education. We compare the methodology with other approaches and argue that Didactical Modelling has its own specificity. We discuss the methodological “why” and explain why we find it useful to construct this approach in mathematics education research.

  10. Animal models

    DEFF Research Database (Denmark)

    Gøtze, Jens Peter; Krentz, Andrew

    2014-01-01

    In this issue of Cardiovascular Endocrinology, we are proud to present a broad and dedicated spectrum of reviews on animal models in cardiovascular disease. The reviews cover most aspects of animal models in science from basic differences and similarities between small animals and the human...

  11. Martingale Model

    OpenAIRE

    Giandomenico, Rossano

    2006-01-01

    The model determines a stochastic continuous process as continuous limit of a stochastic discrete process so to show that the stochastic continuous process converges to the stochastic discrete process such that we can integrate it. Furthermore, the model determines the expected volatility and the expected mean so to show that the volatility and the mean are increasing function of the time.

  12. Dispersion Modeling.

    Science.gov (United States)

    Budiansky, Stephen

    1980-01-01

    This article discusses the need for more accurate and complete input data and field verification of the various models of air pollutant dispension. Consideration should be given to changing the form of air quality standards based on enhanced dispersion modeling techniques. (Author/RE)

  13. Education models

    NARCIS (Netherlands)

    Poortman, Sybilla; Sloep, Peter

    2006-01-01

    Educational models describes a case study on a complex learning object. Possibilities are investigated for using this learning object, which is based on a particular educational model, outside of its original context. Furthermore, this study provides advice that might lead to an increase in

  14. Battery Modeling

    NARCIS (Netherlands)

    Jongerden, M.R.; Haverkort, Boudewijn R.H.M.

    2008-01-01

    The use of mobile devices is often limited by the capacity of the employed batteries. The battery lifetime determines how long one can use a device. Battery modeling can help to predict, and possibly extend this lifetime. Many different battery models have been developed over the years. However,

  15. Linguistic models and linguistic modeling.

    Science.gov (United States)

    Pedryez, W; Vasilakos, A V

    1999-01-01

    The study is concerned with a linguistic approach to the design of a new category of fuzzy (granular) models. In contrast to numerically driven identification techniques, we concentrate on budding meaningful linguistic labels (granules) in the space of experimental data and forming the ensuing model as a web of associations between such granules. As such models are designed at the level of information granules and generate results in the same granular rather than pure numeric format, we refer to them as linguistic models. Furthermore, as there are no detailed numeric estimation procedures involved in the construction of the linguistic models carried out in this way, their design mode can be viewed as that of a rapid prototyping. The underlying algorithm used in the development of the models utilizes an augmented version of the clustering technique (context-based clustering) that is centered around a notion of linguistic contexts-a collection of fuzzy sets or fuzzy relations defined in the data space (more precisely a space of input variables). The detailed design algorithm is provided and contrasted with the standard modeling approaches commonly encountered in the literature. The usefulness of the linguistic mode of system modeling is discussed and illustrated with the aid of numeric studies including both synthetic data as well as some time series dealing with modeling traffic intensity over a broadband telecommunication network.

  16. OSPREY Model

    Energy Technology Data Exchange (ETDEWEB)

    Veronica J. Rutledge

    2013-01-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior and feedback loops. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes will provide substantial cost savings and many technical benefits. The specific fuel cycle separation process discussed in this report is the off-gas treatment system. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and REcoverY (OSPREY) models the adsorption of off-gas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas, sorbent, and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data is obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. It also outputs temperature along the column length as a function of time and pressure drop along the column length. Experimental data and parameters were input into the adsorption model to develop models specific for krypton adsorption. The same can be done for iodine, xenon, and tritium. The model will be validated with experimental breakthrough curves. Customers will be given access to

  17. Model hydrographs

    Science.gov (United States)

    Mitchell, W.D.

    1972-01-01

    Model hydrographs are composed of pairs of dimensionless ratios, arrayed in tabular form, which, when modified by the appropriate values of rainfall exceed and by the time and areal characteristics of the drainage basin, satisfactorily represent the flood hydrograph for the basin. Model bydrographs are developed from a dimensionless translation hydrograph, having a time base of T hours and appropriately modified for storm duration by routing through reservoir storage, S=kOx. Models fall into two distinct classes: (1) those for which the value of x is unity and which have all the characteristics of true unit hydrographs and (2) those for which the value of x is other than unity and to which the unit-hydrograph principles of proportionality and superposition do not apply. Twenty-six families of linear models and eight families of nonlinear models in tabular form from the principal subject of this report. Supplemental discussions describe the development of the models and illustrate their application. Other sections of the report, supplemental to the tables, describe methods of determining the hydrograph characteristics, T, k, and x, both from observed hydrograph and from the physical characteristics of the drainage basin. Five illustrative examples of use show that the models, when properly converted to incorporate actual rainfall excess and the time and areal characteristics of the drainage basins, do indeed satisfactorily represent the observed flood hydrographs for the basins.

  18. Stereometric Modelling

    Science.gov (United States)

    Grimaldi, P.

    2012-07-01

    These mandatory guidelines are provided for preparation of papers accepted for publication in the series of Volumes of The The stereometric modelling means modelling achieved with : - the use of a pair of virtual cameras, with parallel axes and positioned at a mutual distance average of 1/10 of the distance camera-object (in practice the realization and use of a stereometric camera in the modeling program); - the shot visualization in two distinct windows - the stereoscopic viewing of the shot while modelling. Since the definition of "3D vision" is inaccurately referred to as the simple perspective of an object, it is required to add the word stereo so that "3D stereo vision " shall stand for "three-dimensional view" and ,therefore, measure the width, height and depth of the surveyed image. Thanks to the development of a stereo metric model , either real or virtual, through the "materialization", either real or virtual, of the optical-stereo metric model made visible with a stereoscope. It is feasible a continuous on line updating of the cultural heritage with the help of photogrammetry and stereometric modelling. The catalogue of the Architectonic Photogrammetry Laboratory of Politecnico di Bari is available on line at: http://rappresentazione.stereofot.it:591/StereoFot/FMPro?-db=StereoFot.fp5&-lay=Scheda&-format=cerca.htm&-view

  19. 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.

  20. A Model for Math Modeling

    Science.gov (United States)

    Lin, Tony; Erfan, Sasan

    2016-01-01

    Mathematical modeling is an open-ended research subject where no definite answers exist for any problem. Math modeling enables thinking outside the box to connect different fields of studies together including statistics, algebra, calculus, matrices, programming and scientific writing. As an integral part of society, it is the foundation for many…

  1. Modelling survival

    DEFF Research Database (Denmark)

    Ashauer, Roman; Albert, Carlo; Augustine, Starrlight

    2016-01-01

    The General Unified Threshold model for Survival (GUTS) integrates previously published toxicokinetic-toxicodynamic models and estimates survival with explicitly defined assumptions. Importantly, GUTS accounts for time-variable exposure to the stressor. We performed three studies to test...... the ability of GUTS to predict survival of aquatic organisms across different pesticide exposure patterns, time scales and species. Firstly, using synthetic data, we identified experimental data requirements which allow for the estimation of all parameters of the GUTS proper model. Secondly, we assessed how...

  2. Modelling Constructs

    DEFF Research Database (Denmark)

    Kindler, Ekkart

    2009-01-01

    There are many different notations and formalisms for modelling business processes and workflows. These notations and formalisms have been introduced with different purposes and objectives. Later, influenced by other notations, comparisons with other tools, or by standardization efforts, these no...

  3. Linear Models

    CERN Document Server

    Searle, Shayle R

    2012-01-01

    This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.

  4. Modeling Arcs

    CERN Document Server

    Insepov, Zeke; Veitzer, Seth; Mahalingam, Sudhakar

    2011-01-01

    Although vacuum arcs were first identified over 110 years ago, they are not yet well understood. We have since developed a model of breakdown and gradient limits that tries to explain, in a self-consistent way: arc triggering, plasma initiation, plasma evolution, surface damage and gra- dient limits. We use simple PIC codes for modeling plasmas, molecular dynamics for modeling surface breakdown, and surface damage, and mesoscale surface thermodynamics and finite element electrostatic codes for to evaluate surface properties. Since any given experiment seems to have more variables than data points, we have tried to consider a wide variety of arcing (rf structures, e beam welding, laser ablation, etc.) to help constrain the problem, and concentrate on common mechanisms. While the mechanisms can be comparatively simple, modeling can be challenging.

  5. Paleoclimate Modeling

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Computer simulations of past climate. Variables provided as model output are described by parameter keyword. In some cases the parameter keywords are a subset of all...

  6. Anchor Modeling

    Science.gov (United States)

    Regardt, Olle; Rönnbäck, Lars; Bergholtz, Maria; Johannesson, Paul; Wohed, Petia

    Maintaining and evolving data warehouses is a complex, error prone, and time consuming activity. The main reason for this state of affairs is that the environment of a data warehouse is in constant change, while the warehouse itself needs to provide a stable and consistent interface to information spanning extended periods of time. In this paper, we propose a modeling technique for data warehousing, called anchor modeling, that offers non-destructive extensibility mechanisms, thereby enabling robust and flexible management of changes in source systems. A key benefit of anchor modeling is that changes in a data warehouse environment only require extensions, not modifications, to the data warehouse. This ensures that existing data warehouse applications will remain unaffected by the evolution of the data warehouse, i.e. existing views and functions will not have to be modified as a result of changes in the warehouse model.

  7. Model theory

    CERN Document Server

    Hodges, Wilfrid

    1993-01-01

    An up-to-date and integrated introduction to model theory, designed to be used for graduate courses (for students who are familiar with first-order logic), and as a reference for more experienced logicians and mathematicians.

  8. Accelerated life models modeling and statistical analysis

    CERN Document Server

    Bagdonavicius, Vilijandas

    2001-01-01

    Failure Time DistributionsIntroductionParametric Classes of Failure Time DistributionsAccelerated Life ModelsIntroductionGeneralized Sedyakin's ModelAccelerated Failure Time ModelProportional Hazards ModelGeneralized Proportional Hazards ModelsGeneralized Additive and Additive-Multiplicative Hazards ModelsChanging Shape and Scale ModelsGeneralizationsModels Including Switch-Up and Cycling EffectsHeredity HypothesisSummaryAccelerated Degradation ModelsIntroductionDegradation ModelsModeling the Influence of Explanatory Varia

  9. Do stroke models model stroke?

    Directory of Open Access Journals (Sweden)

    Philipp Mergenthaler

    2012-11-01

    Full Text Available Stroke is one of the leading causes of death worldwide and the biggest reason for long-term disability. Basic research has formed the modern understanding of stroke pathophysiology, and has revealed important molecular, cellular and systemic mechanisms. However, despite decades of research, most translational stroke trials that aim to introduce basic research findings into clinical treatment strategies – most notably in the field of neuroprotection – have failed. Among other obstacles, poor methodological and statistical standards, negative publication bias, and incomplete preclinical testing have been proposed as ‘translational roadblocks’. In this article, we introduce the models commonly used in preclinical stroke research, discuss some of the causes of failed translational success and review potential remedies. We further introduce the concept of modeling ‘care’ of stroke patients, because current preclinical research models the disorder but does not model care or state-of-the-art clinical testing. Stringent statistical methods and controlled preclinical trials have been suggested to counteract weaknesses in preclinical research. We conclude that preclinical stroke research requires (1 appropriate modeling of the disorder, (2 appropriate modeling of the care of stroke patients and (3 an approach to preclinical testing that is similar to clinical testing, including Phase 3 randomized controlled preclinical trials as necessary additional steps before new therapies enter clinical testing.

  10. Persistent Modelling

    DEFF Research Database (Denmark)

    2012-01-01

    The relationship between representation and the represented is examined here through the notion of persistent modelling. This notion is not novel to the activity of architectural design if it is considered as describing a continued active and iterative engagement with design concerns – an evident...... characteristic of architectural practice. But the persistence in persistent modelling can also be understood to apply in other ways, reflecting and anticipating extended roles for representation. This book identifies three principle areas in which these extensions are becoming apparent within contemporary....... It also provides critical insight into the use of contemporary modelling tools and methods, together with an examination of the implications their use has within the territories of architectural design, realisation and experience....

  11. Mathematical modeling

    CERN Document Server

    Eck, Christof; Knabner, Peter

    2017-01-01

    Mathematical models are the decisive tool to explain and predict phenomena in the natural and engineering sciences. With this book readers will learn to derive mathematical models which help to understand real world phenomena. At the same time a wealth of important examples for the abstract concepts treated in the curriculum of mathematics degrees are given. An essential feature of this book is that mathematical structures are used as an ordering principle and not the fields of application. Methods from linear algebra, analysis and the theory of ordinary and partial differential equations are thoroughly introduced and applied in the modeling process. Examples of applications in the fields electrical networks, chemical reaction dynamics, population dynamics, fluid dynamics, elasticity theory and crystal growth are treated comprehensively.

  12. Inflatable Models

    Institute of Scientific and Technical Information of China (English)

    Ling Li; Vasily Volkov

    2006-01-01

    A physically-based model is presented for the simulation of a new type of deformable objects-inflatable objects, such as shaped balloons, which consist of pressurized air enclosed by an elastic surface. These objects have properties inherent in both 3D and 2D elastic bodies, as they demonstrate the behaviour of 3D shapes using 2D formulations. As there is no internal structure in them, their behaviour is substantially different from the behaviour of deformable solid objects. We use one of the few available models for deformable surfaces, and enhance it to include the forces of internal and external pressure. These pressure forces may also incorporate buoyancy forces, to allow objects filled with a low density gas to float in denser media. The obtained models demonstrate rich dynamic behaviour, such as bouncing, floating, deflation and inflation.

  13. Lens Model

    DEFF Research Database (Denmark)

    Nash, Ulrik William

    2014-01-01

    Firms consist of people who make decisions to achieve goals. How do these people develop the expectations which underpin the choices they make? The lens model provides one answer to this question. It was developed by cognitive psychologist Egon Brunswik (1952) to illustrate his theory of probabil......Firms consist of people who make decisions to achieve goals. How do these people develop the expectations which underpin the choices they make? The lens model provides one answer to this question. It was developed by cognitive psychologist Egon Brunswik (1952) to illustrate his theory...... of probabilistic functionalism, and concerns the environment and the mind, and adaptation by the latter to the former. This entry is about the lens model, and probabilistic functionalism more broadly. Focus will mostly be on firms and their employees, but, to fully appreciate the scope, we have to keep in mind...

  14. Lens Model

    DEFF Research Database (Denmark)

    Nash, Ulrik William

    2014-01-01

    Firms consist of people who make decisions to achieve goals. How do these people develop the expectations which underpin the choices they make? The lens model provides one answer to this question. It was developed by cognitive psychologist Egon Brunswik (1952) to illustrate his theory of probabil......Firms consist of people who make decisions to achieve goals. How do these people develop the expectations which underpin the choices they make? The lens model provides one answer to this question. It was developed by cognitive psychologist Egon Brunswik (1952) to illustrate his theory...

  15. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  16. Smashnova Model

    CERN Document Server

    Sivaram, C

    2007-01-01

    An alternate model for gamma ray bursts is suggested. For a white dwarf (WD) and neutron star (NS) very close binary system, the WD (close to Mch) can detonate due to tidal heating, leading to a SN. Material falling on to the NS at relativistic velocities can cause its collapse to a magnetar or quark star or black hole leading to a GRB. As the material smashes on to the NS, it is dubbed the Smashnova model. Here the SN is followed by a GRB. NS impacting a RG (or RSG) (like in Thorne-Zytkow objects) can also cause a SN outburst followed by a GRB. Other variations are explored.

  17. Modelling language

    CERN Document Server

    Cardey, Sylviane

    2013-01-01

    In response to the need for reliable results from natural language processing, this book presents an original way of decomposing a language(s) in a microscopic manner by means of intra/inter‑language norms and divergences, going progressively from languages as systems to the linguistic, mathematical and computational models, which being based on a constructive approach are inherently traceable. Languages are described with their elements aggregating or repelling each other to form viable interrelated micro‑systems. The abstract model, which contrary to the current state of the art works in int

  18. Use of TOUGHREACT to Simulate Effects of Fluid Chemistry onInjectivity in Fractured Geothermal Reservoirs with High Ionic StrengthFluids

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Tianfu; Zhang, Guoxiang; Pruess, Karsten

    2005-02-09

    Recent studies suggest that mineral dissolution/precipitation and clay swelling effects could have a major impact on the performance of hot dry rock (HDR) and hot fractured rock (HFR) reservoirs. A major concern is achieving and maintaining adequate injectivity, while avoiding the development of preferential short-circuiting flow paths. A Pitzer ionic interaction model has been introduced into the publicly available TOUGHREACT code for solving non-isothermal multi-phase reactive geochemical transport problems under conditions of high ionic strength, expected in typical HDR and HFR systems. To explore chemically-induced effects of fluid circulation in these systems, we examine ways in which the chemical composition of reinjected waters can be modified to improve reservoir performance. We performed a number of coupled thermo-hydrologic-chemical simulations in which the fractured medium was represented by a one-dimensional MINC model (multiple interacting continua). Results obtained with the Pitzer activity coefficient model were compared with those using an extended Debye-Hueckel equation. Our simulations show that non-ideal activity effects can be significant even at modest ionic strength, and can have major impacts on permeability evolution in injection-production systems. Alteration of injection water chemistry, for example by dilution with fresh water, can greatly alter precipitation and dissolution effects, and can offer a powerful tool for operating hot dry rock and hot fractured rock reservoirs in a sustainable manner.

  19. Building Models and Building Modelling

    DEFF Research Database (Denmark)

    Jørgensen, Kaj Asbjørn; Skauge, Jørn

    I rapportens indledende kapitel beskrives de primære begreber vedrørende bygningsmodeller og nogle fundamentale forhold vedrørende computerbaseret modulering bliver opstillet. Desuden bliver forskellen mellem tegneprogrammer og bygnings­model­lerings­programmer beskrevet. Vigtige aspekter om......­lering og bygningsmodeller. Det bliver understreget at modellering bør udføres på flere abstraktions­niveauer og i to dimensioner i den såkaldte modelleringsmatrix. Ud fra dette identificeres de primære faser af bygningsmodel­lering. Dernæst beskrives de basale karakteristika for bygningsmodeller. Heri...... inkluderes en præcisering af begreberne objektorienteret software og objektorienteret modeller. Det bliver fremhævet at begrebet objektbaseret modellering giver en tilstrækkelig og bedre forståelse. Endelig beskrives forestillingen om den ideale bygningsmodel som værende én samlet model, der anvendes gennem...

  20. Zeebrugge Model

    DEFF Research Database (Denmark)

    Jensen, Morten S.; Frigaard, Peter

    In the following, results from model tests with Zeebrugge breakwater are presented. The objective with these tests is partly to investigate the influence on wave run-up due to a changing waterlevel during a storm. Finally, the influence on wave run-up due to an introduced longshore current...

  1. Why Model?

    Directory of Open Access Journals (Sweden)

    Olaf eWolkenhauer

    2014-01-01

    Full Text Available Next generation sequencing technologies are bringing about a renaissance of mining approaches. A comprehensive picture of the genetic landscape of an individual patient will be useful, for example, to identify groups of patients that do or do not respond to certain therapies. The high expectations may however not be satisfied if the number of patient groups with similar characteristics is going to be very large. I therefore doubt that mining sequence data will give us an understanding of why and when therapies work. For understanding the mechanisms underlying diseases, an alternative approach is to model small networks in quantitative mechanistic detail, to elucidate the role of gene and proteins in dynamically changing the functioning of cells. Here an obvious critique is that these models consider too few components, compared to what might be relevant for any particular cell function. I show here that mining approaches and dynamical systems theory are two ends of a spectrum of methodologies to choose from. Drawing upon personal experience in numerous interdisciplinary collaborations, I provide guidance on how to model by discussing the question Why model?

  2. Why model?

    Science.gov (United States)

    Wolkenhauer, Olaf

    2014-01-01

    Next generation sequencing technologies are bringing about a renaissance of mining approaches. A comprehensive picture of the genetic landscape of an individual patient will be useful, for example, to identify groups of patients that do or do not respond to certain therapies. The high expectations may however not be satisfied if the number of patient groups with similar characteristics is going to be very large. I therefore doubt that mining sequence data will give us an understanding of why and when therapies work. For understanding the mechanisms underlying diseases, an alternative approach is to model small networks in quantitative mechanistic detail, to elucidate the role of gene and proteins in dynamically changing the functioning of cells. Here an obvious critique is that these models consider too few components, compared to what might be relevant for any particular cell function. I show here that mining approaches and dynamical systems theory are two ends of a spectrum of methodologies to choose from. Drawing upon personal experience in numerous interdisciplinary collaborations, I provide guidance on how to model by discussing the question "Why model?"

  3. Model CAPM

    OpenAIRE

    Burianová, Eva

    2008-01-01

    Cílem první části této bakalářské práce je - pomocí analýzy výchozích textů - teoretické shrnutí ekonomických modelů a teorií, na kterých model CAPM stojí: Markowitzův model teorie portfolia (analýza maximalizace očekávaného užitku a na něm založený model výběru optimálního portfolia), Tobina (rozšíření Markowitzova modelu ? rozdělení výběru optimálního portfolia do dvou fází; nejprve určení optimální kombinace rizikových instrumentů a následná alokace dostupného kapitálu mezi tuto optimální ...

  4. Transport modeling

    Institute of Scientific and Technical Information of China (English)

    R.E. Waltz

    2007-01-01

    @@ There has been remarkable progress during the past decade in understanding and modeling turbulent transport in tokamaks. With some exceptions the progress is derived from the huge increases in computational power and the ability to simulate tokamak turbulence with ever more fundamental and physically realistic dynamical equations, e.g.

  5. Painting models

    Science.gov (United States)

    Baart, F.; Donchyts, G.; van Dam, A.; Plieger, M.

    2015-12-01

    The emergence of interactive art has blurred the line between electronic, computer graphics and art. Here we apply this art form to numerical models. Here we show how the transformation of a numerical model into an interactive painting can both provide insights and solve real world problems. The cases that are used as an example include forensic reconstructions, dredging optimization, barrier design. The system can be fed using any source of time varying vector fields, such as hydrodynamic models. The cases used here, the Indian Ocean (HYCOM), the Wadden Sea (Delft3D Curvilinear), San Francisco Bay (3Di subgrid and Delft3D Flexible Mesh), show that the method used is suitable for different time and spatial scales. High resolution numerical models become interactive paintings by exchanging their velocity fields with a high resolution (>=1M cells) image based flow visualization that runs in a html5 compatible web browser. The image based flow visualization combines three images into a new image: the current image, a drawing, and a uv + mask field. The advection scheme that computes the resultant image is executed in the graphics card using WebGL, allowing for 1M grid cells at 60Hz performance on mediocre graphic cards. The software is provided as open source software. By using different sources for a drawing one can gain insight into several aspects of the velocity fields. These aspects include not only the commonly represented magnitude and direction, but also divergence, topology and turbulence .

  6. Modeling Muscles

    Science.gov (United States)

    Goodwyn, Lauren; Salm, Sarah

    2007-01-01

    Teaching the anatomy of the muscle system to high school students can be challenging. Students often learn about muscle anatomy by memorizing information from textbooks or by observing plastic, inflexible models. Although these mediums help students learn about muscle placement, the mediums do not facilitate understanding regarding integration of…

  7. Entrepreneurship Models.

    Science.gov (United States)

    Finger Lakes Regional Education Center for Economic Development, Mount Morris, NY.

    This guide describes seven model programs that were developed by the Finger Lakes Regional Center for Economic Development (New York) to meet the training needs of female and minority entrepreneurs to help their businesses survive and grow and to assist disabled and dislocated workers and youth in beginning small businesses. The first three models…

  8. Quality modelling

    NARCIS (Netherlands)

    Tijskens, L.M.M.

    2003-01-01

    For modelling product behaviour, with respect to quality for users and consumers, its essential to have at least a fundamental notion what quality really is, and which product properties determine the quality assigned by the consumer to a product. In other words: what is allowed and what is to be

  9. Criticality Model

    Energy Technology Data Exchange (ETDEWEB)

    A. Alsaed

    2004-09-14

    The ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003) presents the methodology for evaluating potential criticality situations in the monitored geologic repository. As stated in the referenced Topical Report, the detailed methodology for performing the disposal criticality analyses will be documented in model reports. Many of the models developed in support of the Topical Report differ from the definition of models as given in the Office of Civilian Radioactive Waste Management procedure AP-SIII.10Q, ''Models'', in that they are procedural, rather than mathematical. These model reports document the detailed methodology necessary to implement the approach presented in the Disposal Criticality Analysis Methodology Topical Report and provide calculations utilizing the methodology. Thus, the governing procedure for this type of report is AP-3.12Q, ''Design Calculations and Analyses''. The ''Criticality Model'' is of this latter type, providing a process evaluating the criticality potential of in-package and external configurations. The purpose of this analysis is to layout the process for calculating the criticality potential for various in-package and external configurations and to calculate lower-bound tolerance limit (LBTL) values and determine range of applicability (ROA) parameters. The LBTL calculations and the ROA determinations are performed using selected benchmark experiments that are applicable to various waste forms and various in-package and external configurations. The waste forms considered in this calculation are pressurized water reactor (PWR), boiling water reactor (BWR), Fast Flux Test Facility (FFTF), Training Research Isotope General Atomic (TRIGA), Enrico Fermi, Shippingport pressurized water reactor, Shippingport light water breeder reactor (LWBR), N-Reactor, Melt and Dilute, and Fort Saint Vrain Reactor spent nuclear fuel (SNF). The scope of

  10. Information Model for Product Modeling

    Institute of Scientific and Technical Information of China (English)

    焦国方; 刘慎权

    1992-01-01

    The Key problems in product modeling for integrated CAD ∥CAM systems are the information structures and representations of products.They are taking more and more important roles in engineering applications.With the investigation on engineering product information and from the viewpoint of industrial process,in this paper,the information models are proposed and the definitions of the framework of product information are given.And then,the integration and the consistence of product information are discussed by introucing the entity and its instance.As a summary,the information structures described in this paper have many advantage and natures helpful in engineering design.

  11. Implementation of equilibrium aqueous speciation and solubility (EQ3 type) calculations into Cantera for electrolyte solutions.

    Energy Technology Data Exchange (ETDEWEB)

    Moffat, Harry K.; Jove-Colon, Carlos F.

    2009-06-01

    In this report, we summarize our work on developing a production level capability for modeling brine thermodynamic properties using the open-source code Cantera. This implementation into Cantera allows for the application of chemical thermodynamics to describe the interactions between a solid and an electrolyte solution at chemical equilibrium. The formulations to evaluate the thermodynamic properties of electrolytes are based on Pitzer's model to calculate molality-based activity coefficients using a real equation-of-state (EoS) for water. In addition, the thermodynamic properties of solutes at elevated temperature and pressures are computed using the revised Helgeson-Kirkham-Flowers (HKF) EoS for ionic and neutral aqueous species. The thermodynamic data parameters for the Pitzer formulation and HKF EoS are from the thermodynamic database compilation developed for the Yucca Mountain Project (YMP) used with the computer code EQ3/6. We describe the adopted equations and their implementation within Cantera and also provide several validated examples relevant to the calculations of extensive properties of electrolyte solutions.

  12. Building Models and Building Modelling

    DEFF Research Database (Denmark)

    Jørgensen, Kaj; Skauge, Jørn

    2008-01-01

    I rapportens indledende kapitel beskrives de primære begreber vedrørende bygningsmodeller og nogle fundamentale forhold vedrørende computerbaseret modulering bliver opstillet. Desuden bliver forskellen mellem tegneprogrammer og bygnings­model­lerings­programmer beskrevet. Vigtige aspekter om comp...

  13. Molecular Modelling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-12-01

    Full Text Available

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important
    tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and
    the exponential growth of the knowledge of protein structures have made it possible for organic compounds to tailored to
    decrease harmful side effects and increase the potency. This article provides a detailed description of the techniques
    employed in molecular modeling. Molecular modelling is a rapidly developing discipline, and has been supported from
    the dramatic improvements in computer hardware and software in recent years.

  14. Cheating models

    DEFF Research Database (Denmark)

    Arnoldi, Jakob

    The article discusses the use of algorithmic models for so-called High Frequency Trading (HFT) in finance. HFT is controversial yet widespread in modern financial markets. It is a form of automated trading technology which critics among other things claim can lead to market manipulation. Drawing...... on two cases, this article shows that manipulation more likely happens in the reverse way, meaning that human traders attempt to make algorithms ‘make mistakes’ or ‘mislead’ algos. Thus, it is algorithmic models, not humans, that are manipulated. Such manipulation poses challenges for security exchanges....... The article analyses these challenges and argues that we witness a new post-social form of human-technology interaction that will lead to a reconfiguration of professional codes for financial trading....

  15. Acyclic models

    CERN Document Server

    Barr, Michael

    2002-01-01

    Acyclic models is a method heavily used to analyze and compare various homology and cohomology theories appearing in topology and algebra. This book is the first attempt to put together in a concise form this important technique and to include all the necessary background. It presents a brief introduction to category theory and homological algebra. The author then gives the background of the theory of differential modules and chain complexes over an abelian category to state the main acyclic models theorem, generalizing and systemizing the earlier material. This is then applied to various cohomology theories in algebra and topology. The volume could be used as a text for a course that combines homological algebra and algebraic topology. Required background includes a standard course in abstract algebra and some knowledge of topology. The volume contains many exercises. It is also suitable as a reference work for researchers.

  16. Nuclear Models

    Science.gov (United States)

    Fossión, Rubén

    2010-09-01

    The atomic nucleus is a typical example of a many-body problem. On the one hand, the number of nucleons (protons and neutrons) that constitute the nucleus is too large to allow for exact calculations. On the other hand, the number of constituent particles is too small for the individual nuclear excitation states to be explained by statistical methods. Another problem, particular for the atomic nucleus, is that the nucleon-nucleon (n-n) interaction is not one of the fundamental forces of Nature, and is hard to put in a single closed equation. The nucleon-nucleon interaction also behaves differently between two free nucleons (bare interaction) and between two nucleons in the nuclear medium (dressed interaction). Because of the above reasons, specific nuclear many-body models have been devised of which each one sheds light on some selected aspects of nuclear structure. Only combining the viewpoints of different models, a global insight of the atomic nucleus can be gained. In this chapter, we revise the the Nuclear Shell Model as an example of the microscopic approach, and the Collective Model as an example of the geometric approach. Finally, we study the statistical properties of nuclear spectra, basing on symmetry principles, to find out whether there is quantum chaos in the atomic nucleus. All three major approaches have been rewarded with the Nobel Prize of Physics. In the text, we will stress how each approach introduces its own series of approximations to reduce the prohibitingly large number of degrees of freedom of the full many-body problem to a smaller manageable number of effective degrees of freedom.

  17. Modelling Behaviour

    DEFF Research Database (Denmark)

    2015-01-01

    This book reflects and expands on the current trend in the building industry to understand, simulate and ultimately design buildings by taking into consideration the interlinked elements and forces that act on them. This approach overcomes the traditional, exclusive focus on building tasks, while....... The chapter authors were invited speakers at the 5th Symposium "Modelling Behaviour", which took place at the CITA in Copenhagen in September 2015....

  18. Modeling Minds

    DEFF Research Database (Denmark)

    Michael, John

    others' minds. Then (2), in order to bring to light some possible justifications, as well as hazards and criticisms of the methodology of looking time tests, I will take a closer look at the concept of folk psychology and will focus on the idea that folk psychology involves using oneself as a model...... of other people in order to predict and understand their behavior. Finally (3), I will discuss the historical location and significance of the emergence of looking time tests...

  19. Modeling biomembranes.

    Energy Technology Data Exchange (ETDEWEB)

    Plimpton, Steven James; Heffernan, Julieanne; Sasaki, Darryl Yoshio; Frischknecht, Amalie Lucile; Stevens, Mark Jackson; Frink, Laura J. Douglas

    2005-11-01

    Understanding the properties and behavior of biomembranes is fundamental to many biological processes and technologies. Microdomains in biomembranes or ''lipid rafts'' are now known to be an integral part of cell signaling, vesicle formation, fusion processes, protein trafficking, and viral and toxin infection processes. Understanding how microdomains form, how they depend on membrane constituents, and how they act not only has biological implications, but also will impact Sandia's effort in development of membranes that structurally adapt to their environment in a controlled manner. To provide such understanding, we created physically-based models of biomembranes. Molecular dynamics (MD) simulations and classical density functional theory (DFT) calculations using these models were applied to phenomena such as microdomain formation, membrane fusion, pattern formation, and protein insertion. Because lipid dynamics and self-organization in membranes occur on length and time scales beyond atomistic MD, we used coarse-grained models of double tail lipid molecules that spontaneously self-assemble into bilayers. DFT provided equilibrium information on membrane structure. Experimental work was performed to further help elucidate the fundamental membrane organization principles.

  20. Fokker-Planck/Ray Tracing for Electron Bernstein and Fast Wave Modeling in Support of NSTX

    Energy Technology Data Exchange (ETDEWEB)

    Harvey, R. W. [CompX, Del Mar, CA (United States)

    2009-11-12

    the whole radial plasma cross-section. The actual EBW experiment will cost several million dollars, and remains in the proposal stage. The HHFW current drive system has been experimentally implemented on NSTX, and successfully drives substantial current. The understanding of the experiment is to be accomplished in terms of general concepts of rf current drive, and also detailed modeling of the experiment which can discern the various competing processes which necessarily occur simultaneously in the experiment. An early discovery of the CompX codes, GENRAY and CQL3D, was that there could be significant interference between the neutral beam injection fast ions in the machine (injected for plasma heating) and the HHFW energy. Under many NSTX experimental conditions, power which could go to the fast ions would then be unavailable for current drive by the desired HHFW interaction with electrons. This result has been born out by experiments; the modeling helps in understanding difficulties with HHFW current drive, and has enabled adjustment of the experiment to avoid interaction with neutral beam injected fast ions thereby achieving stronger HHFW current drive. The detailed physics modeling of the various competing processes is almost always required in fusion energy plasma physics, to ensure a reasonably accurate and certain interpretation of the experiment, enabling the confident design of future, more advanced experiments and ultimately a commercial fusion reactor. More recent work entails detailed investigation of the interaction of the HHFW radiation for fast ions, accounting for the particularly large radius orbits in NSTX, and correlations between multiple HHFW-ion interactions. The spherical aspect of the NSTX experiment emphasized particular physics such as the large orbits which are present to some degree in all tokamaks, but gives clearer clues on the resulting physics phenomena since competing physics effects are reduced.

  1. Model Construct Based Enterprise Model Architecture and Its Modeling Approach

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In order to support enterprise integration, a kind of model construct based enterprise model architecture and its modeling approach are studied in this paper. First, the structural makeup and internal relationships of enterprise model architecture are discussed. Then, the concept of reusable model construct (MC) which belongs to the control view and can help to derive other views is proposed. The modeling approach based on model construct consists of three steps, reference model architecture synthesis, enterprise model customization, system design and implementation. According to MC based modeling approach a case study with the background of one-kind-product machinery manufacturing enterprises is illustrated. It is shown that proposal model construct based enterprise model architecture and modeling approach are practical and efficient.

  2. DTN Modeling in OPNET Modeler

    Directory of Open Access Journals (Sweden)

    PAPAJ Jan

    2014-05-01

    Full Text Available Traditional wireless networks use the concept of the point-to-point forwarding inherited from reliable wired networks which seems to be not ideal for wireless environment. New emerging applications and networks operate mostly disconnected. So-called Delay-Tolerant networks (DTNs are receiving increasing attentions from both academia and industry. DTNs introduced a store-carry-and-forward concept solving the problem of intermittent connectivity. Behavior of such networks is verified by real models, computer simulation or combination of the both approaches. Computer simulation has become the primary and cost effective tool for evaluating the performance of the DTNs. OPNET modeler is our target simulation tool and we wanted to spread OPNET’s simulation opportunity towards DTN. We implemented bundle protocol to OPNET modeler allowing simulate cases based on bundle concept as epidemic forwarding which relies on flooding the network with messages and the forwarding algorithm based on the history of past encounters (PRoPHET. The implementation details will be provided in article.

  3. A Model

    Institute of Scientific and Technical Information of China (English)

    Liu Zhiyang

    2011-01-01

    Similar to ISO Technical Committees,SAC Technical Committees undertake the management and coordination of standard's development and amendments in various sectors in industry,playing the role as a bridge among enterprises,research institutions and the governmental standardization administration.How to fully play the essential role is the vital issue SAC has been committing to resolve.Among hundreds of SAC TCs,one stands out in knitting together those isolated,scattered,but highly competitive enterprises in the same industry with the "Standards" thread,and achieving remarkable results in promoting industry development with standardization.It sets a role model for other TCs.

  4. Potentiometric determination of the thermodynamic properties for the ternary system (KCl + KNO{sub 3} + H{sub 2}O) at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Ghalami-Choobar, Bahram, E-mail: B-Ghalami@guilan.ac.i [Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 19141, Rasht (Iran, Islamic Republic of); Moghimi, Majid; Mahmoodi, Nosratollah; Mohammadian, Mohsen [Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 19141, Rasht (Iran, Islamic Republic of)

    2010-04-15

    In this work, the potentiometric measurements were performed for the ternary (KCl + KNO{sub 3} + H{sub 2}O) systems on the galvanic cell of the type: Ag|AgCl|KCl (m{sub 1}), KNO{sub 3} (m{sub 2}), H{sub 2}O|K-ISE over total ionic strengths from (0.001 to 3.000) mol . kg{sup -1} for different series of salt molal ratios r (r = m{sub 1}/m{sub 2} = 0.20, 1.0, 5.0, 10.0, and 20.0). The electrodes used in this work were prepared in our laboratory and had a reasonably good Nernst response. The activity coefficients data were interpreted by using Pitzer model. The unknown Pitzer mixing interaction parameters have been evaluated for the system under investigation (theta{sub Cl,NO{sub 3}}=0.0186, psi{sub KClNO{sub 3}}=-0.0066). Then, the parameters obtained were used to calculate the values of the mean activity coefficients of KNO{sub 3}, the osmotic coefficients, the solvent activity, the surface tension, and the excess Gibbs free energies for the whole series of the studied mixed electrolyte systems.

  5. Modelling Behaviour

    DEFF Research Database (Denmark)

    2015-01-01

    This book reflects and expands on the current trend in the building industry to understand, simulate and ultimately design buildings by taking into consideration the interlinked elements and forces that act on them. This approach overcomes the traditional, exclusive focus on building tasks, while....... The chapter authors were invited speakers at the 5th Symposium "Modelling Behaviour", which took place at the CITA in Copenhagen in September 2015....... posing new challenges in all areas of the industry from material and structural to the urban scale. Contributions from invited experts, papers and case studies provide the reader with a comprehensive overview of the field, as well as perspectives from related disciplines, such as computer science...

  6. Econometric modelling

    Directory of Open Access Journals (Sweden)

    M. Alguacil Marí

    2017-08-01

    Full Text Available The current economic environment, together with the low scores obtained by our students in recent years, makes it necessary to incorporate new teaching methods. In this sense, econometric modelling provides a unique opportunity offering to the student with the basic tools to address the study of Econometrics in a deeper and novel way. In this article, this teaching method is described, presenting also an example based on a recent study carried out by two students of the Degree of Economics. Likewise, the success of this method is evaluated quantitatively in terms of academic performance. The results confirm our initial idea that the greater involvement of the student, as well as the need for a more complete knowledge of the subject, suppose a stimulus for the study of this subject. As evidence of this, we show how those students who opted for the method we propose here obtained higher qualifications than those that chose the traditional method.

  7. Modelling Defiguration

    DEFF Research Database (Denmark)

    Bork Petersen, Franziska

    2013-01-01

    For the presentation of his autumn/winter 2012 collection in Paris and subsequently in Copenhagen, Danish designer Henrik Vibskov installed a mobile catwalk. The article investigates the choreographic impact of this scenography on those who move through it. Drawing on Dance Studies, the analytical...... advantageous manner. Stepping on the catwalk’s sloping, moving surfaces decelerates the models’ walk and makes it cautious, hesitant and shaky: suddenly the models lack exactly the affirmative, staccato, striving quality of motion, and the condescending expression that they perform on most contemporary...... catwalks. Vibskov’s catwalk induces what the dance scholar Gabriele Brandstetter has labelled a ‘defigurative choregoraphy’: a straying from definitions, which exist in ballet as in other movement-based genres, of how a figure should move and appear (1998). The catwalk scenography in this instance...

  8. On Activity modelling in process modeling

    Directory of Open Access Journals (Sweden)

    Dorel Aiordachioaie

    2001-12-01

    Full Text Available The paper is looking to the dynamic feature of the meta-models of the process modelling process, the time. Some principles are considered and discussed as main dimensions of any modelling activity: the compatibility of the substances, the equipresence of phenomena and the solvability of the model. The activity models are considered and represented at meta-level.

  9. Thermodynamic model for the solubility of BaSeO4(cr) in the aqueous Ba2+-SeO42--Na+-H+-OH--H2O system: Extending to high selenate concentrations

    Energy Technology Data Exchange (ETDEWEB)

    Rai, Dhanpat; Felmy, Andrew R.; Moore, Dean A.; Kitamura, Akira; Yoshikawa, Hideki; Doi, Reisuke; Yoshida, Yasushi

    2014-09-15

    The solubility of Ba(SeO4, SO4) precipitates was determined as a function of the BaSeO4 mole fractions, ranging from 0.0015 to 0.3830, and time with an equilibration period extending to as long as 302 days. Equilibrium/steady state conditions in this system are reached in ≤ 65 days. Pitzer’s ion interaction model was used to calculate solid and aqueous phase activity coefficients. Thermodynamic analyses showed that the data do not satisfy Gibbs-Duhem equation, thereby demonstrating that a single-solid solution phase does not control both the selenate and sulfate concentrations. Our extensive data with log10 [Ba]) ranging from -3.6 to -5.9 mol.kg-1, log10 [SeO4]) ranging from -3.6 to -5.2 mol.kg-1, and log10 [SO4] ranging from -4.0 to -5.3 mol.kg-1 can be explained with the formation of an ideal BaSeO4 solid solution phase that controls the selenium concentrations and a slightly disordered/less-crystalline BaSO4(s) (log10 K0sp = -9.5 instead of -10.05 for barite) that controls the sulfate concentrations. In these experiments the BaSO4 component of the solid solution phase never reaches thermodynamic equilibrium with the aqueous phase. Thermodynamic interpretations of the data show that both the ideal BaSeO4 solid solution phase and less-crystalline BaSO4(s) phase are in equilibrium with each other in the entire range of BaSeO4 mole fractions investigated in this study.

  10. Towards a Multi Business Model Innovation Model

    DEFF Research Database (Denmark)

    Lindgren, Peter; Jørgensen, Rasmus

    2012-01-01

    This paper studies the evolution of business model (BM) innovations related to a multi business model framework. The paper tries to answer the research questions: • What are the requirements for a multi business model innovation model (BMIM)? • How should a multi business model innovation model...... look like? Different generations of BMIMs are initially studied in the context of laying the baseline for how next generation multi BM Innovation model (BMIM) should look like. All generations of models are analyzed with the purpose of comparing the characteristics and challenges of previous...

  11. Better Language Models with Model Merging

    CERN Document Server

    Brants, T

    1996-01-01

    This paper investigates model merging, a technique for deriving Markov models from text or speech corpora. Models are derived by starting with a large and specific model and by successively combining states to build smaller and more general models. We present methods to reduce the time complexity of the algorithm and report on experiments on deriving language models for a speech recognition task. The experiments show the advantage of model merging over the standard bigram approach. The merged model assigns a lower perplexity to the test set and uses considerably fewer states.

  12. The influence of temperature, pressure, salinity and capillary force on the formation of methane hydrate

    Directory of Open Access Journals (Sweden)

    Zhenhao Duan

    2011-04-01

    Full Text Available We present here a thermodynamic model for predicting multi-phase equilibrium of methane hydrate liquid and vapor phases under conditions of different temperature, pressure, salinity and pore sizes. The model is based on the 1959 van der Waals–Platteeuw model, angle-dependent ab initio intermolecular potentials, the DMW-92 equation of state and Pitzer theory. Comparison with all available experimental data shows that this model can accurately predict the effects of temperature, pressure, salinity and capillary radius on the formation and dissociation of methane hydrate. Online calculations of the p–T conditions for the formation of methane hydrate at given salinities and pore sizes of sediments are available on: www.geochem-model.org/models.htm.

  13. Model Selection Principles in Misspecified Models

    CERN Document Server

    Lv, Jinchi

    2010-01-01

    Model selection is of fundamental importance to high dimensional modeling featured in many contemporary applications. Classical principles of model selection include the Kullback-Leibler divergence principle and the Bayesian principle, which lead to the Akaike information criterion and Bayesian information criterion when models are correctly specified. Yet model misspecification is unavoidable when we have no knowledge of the true model or when we have the correct family of distributions but miss some true predictor. In this paper, we propose a family of semi-Bayesian principles for model selection in misspecified models, which combine the strengths of the two well-known principles. We derive asymptotic expansions of the semi-Bayesian principles in misspecified generalized linear models, which give the new semi-Bayesian information criteria (SIC). A specific form of SIC admits a natural decomposition into the negative maximum quasi-log-likelihood, a penalty on model dimensionality, and a penalty on model miss...

  14. The IMACLIM model; Le modele IMACLIM

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    This document provides annexes to the IMACLIM model which propose an actualized description of IMACLIM, model allowing the design of an evaluation tool of the greenhouse gases reduction policies. The model is described in a version coupled with the POLES, technical and economical model of the energy industry. Notations, equations, sources, processing and specifications are proposed and detailed. (A.L.B.)

  15. Building Mental Models by Dissecting Physical Models

    Science.gov (United States)

    Srivastava, Anveshna

    2016-01-01

    When students build physical models from prefabricated components to learn about model systems, there is an implicit trade-off between the physical degrees of freedom in building the model and the intensity of instructor supervision needed. Models that are too flexible, permitting multiple possible constructions require greater supervision to…

  16. The IMACLIM model; Le modele IMACLIM

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    This document provides annexes to the IMACLIM model which propose an actualized description of IMACLIM, model allowing the design of an evaluation tool of the greenhouse gases reduction policies. The model is described in a version coupled with the POLES, technical and economical model of the energy industry. Notations, equations, sources, processing and specifications are proposed and detailed. (A.L.B.)

  17. Modelling live forensic acquisition

    CSIR Research Space (South Africa)

    Grobler, MM

    2009-06-01

    Full Text Available This paper discusses the development of a South African model for Live Forensic Acquisition - Liforac. The Liforac model is a comprehensive model that presents a range of aspects related to Live Forensic Acquisition. The model provides forensic...

  18. Continuous Time Model Estimation

    OpenAIRE

    Carl Chiarella; Shenhuai Gao

    2004-01-01

    This paper introduces an easy to follow method for continuous time model estimation. It serves as an introduction on how to convert a state space model from continuous time to discrete time, how to decompose a hybrid stochastic model into a trend model plus a noise model, how to estimate the trend model by simulation, and how to calculate standard errors from estimation of the noise model. It also discusses the numerical difficulties involved in discrete time models that bring about the unit ...

  19. Comparative Protein Structure Modeling Using MODELLER.

    Science.gov (United States)

    Webb, Benjamin; Sali, Andrej

    2016-06-20

    Comparative protein structure modeling predicts the three-dimensional structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure (templates). The prediction process consists of fold assignment, target-template alignment, model building, and model evaluation. This unit describes how to calculate comparative models using the program MODELLER and how to use the ModBase database of such models, and discusses all four steps of comparative modeling, frequently observed errors, and some applications. Modeling lactate dehydrogenase from Trichomonas vaginalis (TvLDH) is described as an example. The download and installation of the MODELLER software is also described. © 2016 by John Wiley & Sons, Inc.

  20. 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

  1. 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

  2. Modelling of quantum information processing with Ehrenfest guided tra jectories: a case study

    CERN Document Server

    Ye, Sai-Yun; Serafini, Alessio

    2012-01-01

    We apply a numerical method based on multi-configurational Ehrenfest tra jectories, and demonstrate converged results for the Choi fidelity of an entangling quantum gate between two two-level systems interacting through a set of bosonic modes. We consider both spin-boson and rotating wave Hamiltonians, for various numbers of mediating modes (from 1 to 100), and extend our treatment to include finite temperatures. Our results apply to two-level impurities interacting with the same band of a photonic crystal, or to two distant ions interacting with the same set of motional degrees of freedom.

  3. Concept Modeling vs. Data modeling in Practice

    DEFF Research Database (Denmark)

    Madsen, Bodil Nistrup; Erdman Thomsen, Hanne

    2015-01-01

    account of the inheritance of characteristics and allows us to introduce a number of principles and constraints which render concept modeling more coherent than earlier approaches. Second, we explain how terminological ontologies can be used as the basis for developing conceptual and logical data models......This chapter shows the usefulness of terminological concept modeling as a first step in data modeling. First, we introduce terminological concept modeling with terminological ontologies, i.e. concept systems enriched with characteristics modeled as feature specifications. This enables a formal...

  4. Business Model Innovation

    OpenAIRE

    Dodgson, Mark; Gann, David; Phillips, Nelson; Massa, Lorenzo; Tucci, Christopher

    2014-01-01

    The chapter offers a broad review of the literature at the nexus between Business Models and innovation studies, and examines the notion of Business Model Innovation in three different situations: Business Model Design in newly formed organizations, Business Model Reconfiguration in incumbent firms, and Business Model Innovation in the broad context of sustainability. Tools and perspectives to make sense of Business Models and support managers and entrepreneurs in dealing with Business Model ...

  5. Modeling cholera outbreaks.

    Science.gov (United States)

    Chao, Dennis L; Longini, Ira M; Morris, J Glenn

    2014-01-01

    Mathematical modeling can be a valuable tool for studying infectious disease outbreak dynamics and simulating the effects of possible interventions. Here, we describe approaches to modeling cholera outbreaks and how models have been applied to explore intervention strategies, particularly in Haiti. Mathematical models can play an important role in formulating and evaluating complex cholera outbreak response options. Major challenges to cholera modeling are insufficient data for calibrating models and the need to tailor models for different outbreak scenarios.

  6. Modeling cholera outbreaks

    Science.gov (United States)

    Longini, Ira M.; Morris, J. Glenn

    2014-01-01

    Mathematical modeling can be a valuable tool for studying infectious disease outbreak dynamics and simulating the effects of possible interventions. Here, we describe approaches to modeling cholera outbreaks and how models have been applied to explore intervention strategies, particularly in Haiti. Mathematical models can play an important role in formulating and evaluating complex cholera outbreak response options. Major challenges to cholera modeling are insufficient data for calibrating models and the need to tailor models for different outbreak scenarios. PMID:23412687

  7. Model Manipulation for End-User Modelers

    DEFF Research Database (Denmark)

    Acretoaie, Vlad

    of these proposals. To achieve its first goal, the thesis presents the findings of a Systematic Mapping Study showing that human factors topics are scarcely and relatively poorly addressed in model transformation research. Motivated by these findings, the thesis explores the requirements of end-user modelers......End-user modelers are domain experts who create and use models as part of their work. They are typically not Software Engineers, and have little or no programming and meta-modeling experience. However, using model manipulation languages developed in the context of Model-Driven Engineering often...... requires such experience. These languages are therefore only used by a small subset of the modelers that could, in theory, benefit from them. The goals of this thesis are to substantiate this observation, introduce the concepts and tools required to overcome it, and provide empirical evidence in support...

  8. Air Quality Dispersion Modeling - Alternative Models

    Science.gov (United States)

    Models, not listed in Appendix W, that can be used in regulatory applications with case-by-case justification to the Reviewing Authority as noted in Section 3.2, Use of Alternative Models, in Appendix W.

  9. From Product Models to Product State Models

    DEFF Research Database (Denmark)

    Larsen, Michael Holm

    1999-01-01

    A well-known technology designed to handle product data is Product Models. Product Models are in their current form not able to handle all types of product state information. Hence, the concept of a Product State Model (PSM) is proposed. The PSM and in particular how to model a PSM is the Research...... Object for this project. In the presentation, benefits and challenges of the PSM will be presented as a basis for the discussion....

  10. Measurement and Modeling: Infectious Disease Modeling

    NARCIS (Netherlands)

    Kretzschmar, MEE

    2016-01-01

    After some historical remarks about the development of mathematical theory for infectious disease dynamics we introduce a basic mathematical model for the spread of an infection with immunity. The concepts of the model are explained and the model equations are derived from first principles. Using th

  11. Modelling of Hydraulic Robot

    DEFF Research Database (Denmark)

    Madsen, Henrik; Zhou, Jianjun; Hansen, Lars Henrik

    1997-01-01

    This paper describes a case study of identifying the physical model (or the grey box model) of a hydraulic test robot. The obtained model is intended to provide a basis for model-based control of the robot. The physical model is formulated in continuous time and is derived by application...... of the laws of physics on the system. The unknown (or uncertain) parameters are estimated with Maximum Likelihood (ML) parameter estimation. The identified model has been evaluated by comparing the measurements with simulation of the model. The identified model was much more capable of describing the dynamics...... of the system than the deterministic model....

  12. Product and Process Modelling

    DEFF Research Database (Denmark)

    Cameron, Ian T.; Gani, Rafiqul

    This book covers the area of product and process modelling via a case study approach. It addresses a wide range of modelling applications with emphasis on modelling methodology and the subsequent in-depth analysis of mathematical models to gain insight via structural aspects of the models. These ...

  13. "Bohr's Atomic Model."

    Science.gov (United States)

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  14. Modelling of Hydraulic Robot

    DEFF Research Database (Denmark)

    Madsen, Henrik; Zhou, Jianjun; Hansen, Lars Henrik

    1997-01-01

    This paper describes a case study of identifying the physical model (or the grey box model) of a hydraulic test robot. The obtained model is intended to provide a basis for model-based control of the robot. The physical model is formulated in continuous time and is derived by application...

  15. Forest-fire models

    Science.gov (United States)

    Haiganoush Preisler; Alan Ager

    2013-01-01

    For applied mathematicians forest fire models refer mainly to a non-linear dynamic system often used to simulate spread of fire. For forest managers forest fire models may pertain to any of the three phases of fire management: prefire planning (fire risk models), fire suppression (fire behavior models), and postfire evaluation (fire effects and economic models). In...

  16. Solicited abstract: Global hydrological modeling and models

    Science.gov (United States)

    Xu, Chong-Yu

    2010-05-01

    The origins of rainfall-runoff modeling in the broad sense can be found in the middle of the 19th century arising in response to three types of engineering problems: (1) urban sewer design, (2) land reclamation drainage systems design, and (3) reservoir spillway design. Since then numerous empirical, conceptual and physically-based models are developed including event based models using unit hydrograph concept, Nash's linear reservoir models, HBV model, TOPMODEL, SHE model, etc. From the late 1980s, the evolution of global and continental-scale hydrology has placed new demands on hydrologic modellers. The macro-scale hydrological (global and regional scale) models were developed on the basis of the following motivations (Arenll, 1999). First, for a variety of operational and planning purposes, water resource managers responsible for large regions need to estimate the spatial variability of resources over large areas, at a spatial resolution finer than can be provided by observed data alone. Second, hydrologists and water managers are interested in the effects of land-use and climate variability and change over a large geographic domain. Third, there is an increasing need of using hydrologic models as a base to estimate point and non-point sources of pollution loading to streams. Fourth, hydrologists and atmospheric modellers have perceived weaknesses in the representation of hydrological processes in regional and global climate models, and developed global hydrological models to overcome the weaknesses of global climate models. Considerable progress in the development and application of global hydrological models has been achieved to date, however, large uncertainties still exist considering the model structure including large scale flow routing, parameterization, input data, etc. This presentation will focus on the global hydrological models, and the discussion includes (1) types of global hydrological models, (2) procedure of global hydrological model development

  17. Bayesian Model Selection and Statistical Modeling

    CERN Document Server

    Ando, Tomohiro

    2010-01-01

    Bayesian model selection is a fundamental part of the Bayesian statistical modeling process. The quality of these solutions usually depends on the goodness of the constructed Bayesian model. Realizing how crucial this issue is, many researchers and practitioners have been extensively investigating the Bayesian model selection problem. This book provides comprehensive explanations of the concepts and derivations of the Bayesian approach for model selection and related criteria, including the Bayes factor, the Bayesian information criterion (BIC), the generalized BIC, and the pseudo marginal lik

  18. From Numeric Models to Granular System Modeling

    Directory of Open Access Journals (Sweden)

    Witold Pedrycz

    2015-03-01

    To make this study self-contained, we briefly recall the key concepts of granular computing and demonstrate how this conceptual framework and its algorithmic fundamentals give rise to granular models. We discuss several representative formal setups used in describing and processing information granules including fuzzy sets, rough sets, and interval calculus. Key architectures of models dwell upon relationships among information granules. We demonstrate how information granularity and its optimization can be regarded as an important design asset to be exploited in system modeling and giving rise to granular models. With this regard, an important category of rule-based models along with their granular enrichments is studied in detail.

  19. A neural network for predicting saturated liquid density using genetic algorithm for pure and mixed refrigerants

    Energy Technology Data Exchange (ETDEWEB)

    Mohebbi, Ali; Taheri, Mahboobeh; Soltani, Ataollah [Department of Chemical Engineering, College of Engineering, Shahid Bahonar University of Kerman, Kerman (Iran)

    2008-12-15

    In this study, a new approach for the auto-design of a neural network based on genetic algorithm (GA) has been used to predict saturated liquid density for 19 pure and 6 mixed refrigerants. The experimental data including Pitzer's acentric factor, reduced temperature and reduced saturated liquid density have been used to create a GA-ANN model. The results from the model are compared with the experimental data, Hankinson and Thomson and Riedel methods, and Spencer and Danner modification of Rackett methods. GA-ANN model is the best for the prediction of liquid density with an average of absolute percent deviation of 1.46 and 3.53 for 14 pure and 6 mixed refrigerants, respectively. (author)

  20. Geologic Framework Model Analysis Model Report

    Energy Technology Data Exchange (ETDEWEB)

    R. Clayton

    2000-12-19

    The purpose of this report is to document the Geologic Framework Model (GFM), Version 3.1 (GFM3.1) with regard to data input, modeling methods, assumptions, uncertainties, limitations, and validation of the model results, qualification status of the model, and the differences between Version 3.1 and previous versions. The GFM represents a three-dimensional interpretation of the stratigraphy and structural features of the location of the potential Yucca Mountain radioactive waste repository. The GFM encompasses an area of 65 square miles (170 square kilometers) and a volume of 185 cubic miles (771 cubic kilometers). The boundaries of the GFM were chosen to encompass the most widely distributed set of exploratory boreholes (the Water Table or WT series) and to provide a geologic framework over the area of interest for hydrologic flow and radionuclide transport modeling through the unsaturated zone (UZ). The depth of the model is constrained by the inferred depth of the Tertiary-Paleozoic unconformity. The GFM was constructed from geologic map and borehole data. Additional information from measured stratigraphy sections, gravity profiles, and seismic profiles was also considered. This interim change notice (ICN) was prepared in accordance with the Technical Work Plan for the Integrated Site Model Process Model Report Revision 01 (CRWMS M&O 2000). The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. The GFM is one component of the Integrated Site Model (ISM) (Figure l), which has been developed to provide a consistent volumetric portrayal of the rock layers, rock properties, and mineralogy of the Yucca Mountain site. The ISM consists of three components: (1) Geologic Framework Model (GFM); (2) Rock Properties Model (RPM); and (3) Mineralogic Model (MM). The ISM merges the detailed project stratigraphy into model stratigraphic units that are most useful for the primary downstream models and the

  1. Model Theory and Applications

    CERN Document Server

    Mangani, P

    2011-01-01

    This title includes: Lectures - G.E. Sacks - Model theory and applications, and H.J. Keisler - Constructions in model theory; and, Seminars - M. Servi - SH formulas and generalized exponential, and J.A. Makowski - Topological model theory.

  2. Wildfire Risk Main Model

    Data.gov (United States)

    Earth Data Analysis Center, University of New Mexico — The model combines three modeled fire behavior parameters (rate of spread, flame length, crown fire potential) and one modeled ecological health measure (fire regime...

  3. Energy modelling software

    CSIR Research Space (South Africa)

    Osburn, L

    2010-01-01

    Full Text Available The construction industry has turned to energy modelling in order to assist them in reducing the amount of energy consumed by buildings. However, while the energy loads of buildings can be accurately modelled, energy models often under...

  4. Computational neurogenetic modeling

    CERN Document Server

    Benuskova, Lubica

    2010-01-01

    Computational Neurogenetic Modeling is a student text, introducing the scope and problems of a new scientific discipline - Computational Neurogenetic Modeling (CNGM). CNGM is concerned with the study and development of dynamic neuronal models for modeling brain functions with respect to genes and dynamic interactions between genes. These include neural network models and their integration with gene network models. This new area brings together knowledge from various scientific disciplines, such as computer and information science, neuroscience and cognitive science, genetics and molecular biol

  5. Predictive Models for Music

    OpenAIRE

    Paiement, Jean-François; Grandvalet, Yves; Bengio, Samy

    2008-01-01

    Modeling long-term dependencies in time series has proved very difficult to achieve with traditional machine learning methods. This problem occurs when considering music data. In this paper, we introduce generative models for melodies. We decompose melodic modeling into two subtasks. We first propose a rhythm model based on the distributions of distances between subsequences. Then, we define a generative model for melodies given chords and rhythms based on modeling sequences of Narmour featur...

  6. TRACKING CLIMATE MODELS

    Data.gov (United States)

    National Aeronautics and Space Administration — CLAIRE MONTELEONI*, GAVIN SCHMIDT, AND SHAILESH SAROHA* Climate models are complex mathematical models designed by meteorologists, geophysicists, and climate...

  7. Environmental Modeling Center

    Data.gov (United States)

    Federal Laboratory Consortium — The Environmental Modeling Center provides the computational tools to perform geostatistical analysis, to model ground water and atmospheric releases for comparison...

  8. Multilevel modeling using R

    CERN Document Server

    Finch, W Holmes; Kelley, Ken

    2014-01-01

    A powerful tool for analyzing nested designs in a variety of fields, multilevel/hierarchical modeling allows researchers to account for data collected at multiple levels. Multilevel Modeling Using R provides you with a helpful guide to conducting multilevel data modeling using the R software environment.After reviewing standard linear models, the authors present the basics of multilevel models and explain how to fit these models using R. They then show how to employ multilevel modeling with longitudinal data and demonstrate the valuable graphical options in R. The book also describes models fo

  9. Global Business Models

    DEFF Research Database (Denmark)

    Rask, Morten

    insight from the literature about business models, international product policy, international entry modes and globalization into a conceptual model of relevant design elements of global business models, enabling global business model innovation to deal with differences in a downstream perspective...... regarding the customer interface and in an upstream perspective regarding the supply infrastructure. The paper offers a coherent conceptual dynamic meta-model of global business model innovation. Students, scholars and managers within the field of international business can use this conceptualization...... to understand, to study, and to create global business model innovation. Managerial and research implications draw on the developed ideal type of global business model innovation....

  10. Continuous system modeling

    Science.gov (United States)

    Cellier, Francois E.

    1991-01-01

    A comprehensive and systematic introduction is presented for the concepts associated with 'modeling', involving the transition from a physical system down to an abstract description of that system in the form of a set of differential and/or difference equations, and basing its treatment of modeling on the mathematics of dynamical systems. Attention is given to the principles of passive electrical circuit modeling, planar mechanical systems modeling, hierarchical modular modeling of continuous systems, and bond-graph modeling. Also discussed are modeling in equilibrium thermodynamics, population dynamics, and system dynamics, inductive reasoning, artificial neural networks, and automated model synthesis.

  11. Understandings of 'Modelling'

    DEFF Research Database (Denmark)

    Andresen, Mette

    2007-01-01

    This paper meets the common critique of the teaching of non-authentic modelling in school mathematics. In the paper, non-authentic modelling is related to a change of view on the intentions of modelling from knowledge about applications of mathematical models to modelling for concept formation. Non......-authentic modelling is also linked with the potentials of exploration of ready-made models as a forerunner for more authentic modelling processes. The discussion includes analysis of an episode of students? work in the classroom, which serves to illustrate how concept formation may be linked to explorations of a non...

  12. Interfacing materials models with fire field models

    Energy Technology Data Exchange (ETDEWEB)

    Nicolette, V.F.; Tieszen, S.R.; Moya, J.L.

    1995-12-01

    For flame spread over solid materials, there has traditionally been a large technology gap between fundamental combustion research and the somewhat simplistic approaches used for practical, real-world applications. Recent advances in computational hardware and computational fluid dynamics (CFD)-based software have led to the development of fire field models. These models, when used in conjunction with material burning models, have the potential to bridge the gap between research and application by implementing physics-based engineering models in a transient, multi-dimensional tool. This paper discusses the coupling that is necessary between fire field models and burning material models for the simulation of solid material fires. Fire field models are capable of providing detailed information about the local fire environment. This information serves as an input to the solid material combustion submodel, which subsequently calculates the impact of the fire environment on the material. The response of the solid material (in terms of thermal response, decomposition, charring, and off-gassing) is then fed back into the field model as a source of mass, momentum and energy. The critical parameters which must be passed between the field model and the material burning model have been identified. Many computational issues must be addressed when developing such an interface. Some examples include the ability to track multiple fuels and species, local ignition criteria, and the need to use local grid refinement over the burning material of interest.

  13. Combustion modeling in a model combustor

    Institute of Scientific and Technical Information of China (English)

    L.Y.Jiang; I.Campbell; K.Su

    2007-01-01

    The flow-field of a propane-air diffusion flame combustor with interior and exterior conjugate heat transfers was numerically studied.Results obtained from four combustion models,combined with the re-normalization group (RNG) k-ε turbulence model,discrete ordinates radiation model and enhanced wall treatment are presented and discussed.The results are compared with a comprehensive database obtained from a series of experimental measurements.The flow patterns and the recirculation zone length in the combustion chamber are accurately predicted,and the mean axial velocities are in fairly good agreement with the experimental data,particularly at downstream sections for all four combustion models.The mean temperature profiles are captured fairly well by the eddy dissipation (EDS),probability density function (PDF),and laminar flamelet combustion models.However,the EDS-finite-rate combustion model fails to provide an acceptable temperature field.In general,the flamelet model illustrates little superiority over the PDF model,and to some extent the PDF model shows better performance than the EDS model.

  14. Regularized Structural Equation Modeling.

    Science.gov (United States)

    Jacobucci, Ross; Grimm, Kevin J; McArdle, John J

    A new method is proposed that extends the use of regularization in both lasso and ridge regression to structural equation models. The method is termed regularized structural equation modeling (RegSEM). RegSEM penalizes specific parameters in structural equation models, with the goal of creating easier to understand and simpler models. Although regularization has gained wide adoption in regression, very little has transferred to models with latent variables. By adding penalties to specific parameters in a structural equation model, researchers have a high level of flexibility in reducing model complexity, overcoming poor fitting models, and the creation of models that are more likely to generalize to new samples. The proposed method was evaluated through a simulation study, two illustrative examples involving a measurement model, and one empirical example involving the structural part of the model to demonstrate RegSEM's utility.

  15. Wastewater treatment models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2011-01-01

    The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...... of WWTP modeling by linking the wastewater treatment line with the sludge handling line in one modeling platform. Application of WWTP models is currently rather time consuming and thus expensive due to the high model complexity, and requires a great deal of process knowledge and modeling expertise....... Efficient and good modeling practice therefore requires the use of a proper set of guidelines, thus grounding the modeling studies on a general and systematic framework. Last but not least, general limitations of WWTP models – more specifically activated sludge models – are introduced since these define...

  16. Wastewater Treatment Models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2008-01-01

    The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...... the practice of WWTP modeling by linking the wastewater treatment line with the sludge handling line in one modeling platform. Application of WWTP models is currently rather time consuming and thus expensive due to the high model complexity, and requires a great deal of process knowledge and modeling expertise....... Efficient and good modeling practice therefore requires the use of a proper set of guidelines, thus grounding the modeling studies on a general and systematic framework. Last but not least, general limitations of WWTP models – more specifically, activated sludge models – are introduced since these define...

  17. ROCK PROPERTIES MODEL ANALYSIS MODEL REPORT

    Energy Technology Data Exchange (ETDEWEB)

    Clinton Lum

    2002-02-04

    The purpose of this Analysis and Model Report (AMR) is to document Rock Properties Model (RPM) 3.1 with regard to input data, model methods, assumptions, uncertainties and limitations of model results, and qualification status of the model. The report also documents the differences between the current and previous versions and validation of the model. The rock properties models are intended principally for use as input to numerical physical-process modeling, such as of ground-water flow and/or radionuclide transport. The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. This work was conducted in accordance with the following planning documents: WA-0344, ''3-D Rock Properties Modeling for FY 1998'' (SNL 1997, WA-0358), ''3-D Rock Properties Modeling for FY 1999'' (SNL 1999), and the technical development plan, Rock Properties Model Version 3.1, (CRWMS M&O 1999c). The Interim Change Notice (ICNs), ICN 02 and ICN 03, of this AMR were prepared as part of activities being conducted under the Technical Work Plan, TWP-NBS-GS-000003, ''Technical Work Plan for the Integrated Site Model, Process Model Report, Revision 01'' (CRWMS M&O 2000b). The purpose of ICN 03 is to record changes in data input status due to data qualification and verification activities. These work plans describe the scope, objectives, tasks, methodology, and implementing procedures for model construction. The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. The work scope for this activity consists of the following: (1) Conversion of the input data (laboratory measured porosity data, x-ray diffraction mineralogy, petrophysical calculations of bound water, and petrophysical calculations of porosity) for each borehole into stratigraphic coordinates; (2) Re-sampling and merging of data sets; (3

  18. Model Reduction of Nonlinear Fire Dynamics Models

    OpenAIRE

    Lattimer, Alan Martin

    2016-01-01

    Due to the complexity, multi-scale, and multi-physics nature of the mathematical models for fires, current numerical models require too much computational effort to be useful in design and real-time decision making, especially when dealing with fires over large domains. To reduce the computational time while retaining the complexity of the domain and physics, our research has focused on several reduced-order modeling techniques. Our contributions are improving wildland fire reduced-order mod...

  19. Better models are more effectively connected models

    Science.gov (United States)

    Nunes, João Pedro; Bielders, Charles; Darboux, Frederic; Fiener, Peter; Finger, David; Turnbull-Lloyd, Laura; Wainwright, John

    2016-04-01

    The concept of hydrologic and geomorphologic connectivity describes the processes and pathways which link sources (e.g. rainfall, snow and ice melt, springs, eroded areas and barren lands) to accumulation areas (e.g. foot slopes, streams, aquifers, reservoirs), and the spatial variations thereof. There are many examples of hydrological and sediment connectivity on a watershed scale; in consequence, a process-based understanding of connectivity is crucial to help managers understand their systems and adopt adequate measures for flood prevention, pollution mitigation and soil protection, among others. Modelling is often used as a tool to understand and predict fluxes within a catchment by complementing observations with model results. Catchment models should therefore be able to reproduce the linkages, and thus the connectivity of water and sediment fluxes within the systems under simulation. In modelling, a high level of spatial and temporal detail is desirable to ensure taking into account a maximum number of components, which then enables connectivity to emerge from the simulated structures and functions. However, computational constraints and, in many cases, lack of data prevent the representation of all relevant processes and spatial/temporal variability in most models. In most cases, therefore, the level of detail selected for modelling is too coarse to represent the system in a way in which connectivity can emerge; a problem which can be circumvented by representing fine-scale structures and processes within coarser scale models using a variety of approaches. This poster focuses on the results of ongoing discussions on modelling connectivity held during several workshops within COST Action Connecteur. It assesses the current state of the art of incorporating the concept of connectivity in hydrological and sediment models, as well as the attitudes of modellers towards this issue. The discussion will focus on the different approaches through which connectivity

  20. Multiple Model Approaches to Modelling and Control,

    DEFF Research Database (Denmark)

    on the ease with which prior knowledge can be incorporated. It is interesting to note that researchers in Control Theory, Neural Networks,Statistics, Artificial Intelligence and Fuzzy Logic have more or less independently developed very similar modelling methods, calling them Local ModelNetworks, Operating...... of introduction of existing knowledge, as well as the ease of model interpretation. This book attempts to outlinemuch of the common ground between the various approaches, encouraging the transfer of ideas.Recent progress in algorithms and analysis is presented, with constructive algorithms for automated model...

  1. Integrity modelling of tropospheric delay models

    Science.gov (United States)

    Rózsa, Szabolcs; Bastiaan Ober, Pieter; Mile, Máté; Ambrus, Bence; Juni, Ildikó

    2017-04-01

    The effect of the neutral atmosphere on signal propagation is routinely estimated by various tropospheric delay models in satellite navigation. Although numerous studies can be found in the literature investigating the accuracy of these models, for safety-of-life applications it is crucial to study and model the worst case performance of these models using very low recurrence frequencies. The main objective of the INTegrity of TROpospheric models (INTRO) project funded by the ESA PECS programme is to establish a model (or models) of the residual error of existing tropospheric delay models for safety-of-life applications. Such models are required to overbound rare tropospheric delays and should thus include the tails of the error distributions. Their use should lead to safe error bounds on the user position and should allow computation of protection levels for the horizontal and vertical position errors. The current tropospheric model from the RTCA SBAS Minimal Operational Standards has an associated residual error that equals 0.12 meters in the vertical direction. This value is derived by simply extrapolating the observed distribution of the residuals into the tail (where no data is present) and then taking the point where the cumulative distribution has an exceedance level would be 10-7.While the resulting standard deviation is much higher than the estimated standard variance that best fits the data (0.05 meters), it surely is conservative for most applications. In the context of the INTRO project some widely used and newly developed tropospheric delay models (e.g. RTCA MOPS, ESA GALTROPO and GPT2W) were tested using 16 years of daily ERA-INTERIM Reanalysis numerical weather model data and the raytracing technique. The results showed that the performance of some of the widely applied models have a clear seasonal dependency and it is also affected by a geographical position. In order to provide a more realistic, but still conservative estimation of the residual

  2. Numerical Modelling of Streams

    DEFF Research Database (Denmark)

    Vestergaard, Kristian

    In recent years there has been a sharp increase in the use of numerical water quality models. Numeric water quality modeling can be divided into three steps: Hydrodynamic modeling for the determination of stream flow and water levels. Modelling of transport and dispersion of a conservative...

  3. Graphical Models with R

    DEFF Research Database (Denmark)

    Højsgaard, Søren; Edwards, David; Lauritzen, Steffen

    , the book provides examples of how more advanced aspects of graphical modeling can be represented and handled within R. Topics covered in the seven chapters include graphical models for contingency tables, Gaussian and mixed graphical models, Bayesian networks and modeling high dimensional data...

  4. Dynamic Latent Classification Model

    DEFF Research Database (Denmark)

    Zhong, Shengtong; Martínez, Ana M.; Nielsen, Thomas Dyhre

    as possible. Motivated by this problem setting, we propose a generative model for dynamic classification in continuous domains. At each time point the model can be seen as combining a naive Bayes model with a mixture of factor analyzers (FA). The latent variables of the FA are used to capture the dynamics...... in the process as well as modeling dependences between attributes....

  5. HRM: HII Region Models

    Science.gov (United States)

    Wenger, Trey V.; Kepley, Amanda K.; Balser, Dana S.

    2017-07-01

    HII Region Models fits HII region models to observed radio recombination line and radio continuum data. The algorithm includes the calculations of departure coefficients to correct for non-LTE effects. HII Region Models has been used to model star formation in the nucleus of IC 342.

  6. Multilevel IRT Model Assessment

    NARCIS (Netherlands)

    Fox, Jean-Paul; Ark, L. Andries; Croon, Marcel A.

    2005-01-01

    Modelling complex cognitive and psychological outcomes in, for example, educational assessment led to the development of generalized item response theory (IRT) models. A class of models was developed to solve practical and challenging educational problems by generalizing the basic IRT models. An IRT

  7. Models for Dynamic Applications

    DEFF Research Database (Denmark)

    2011-01-01

    be applied to formulate, analyse and solve these dynamic problems and how in the case of the fuel cell problem the model consists of coupledmeso and micro scale models. It is shown how data flows are handled between the models and how the solution is obtained within the modelling environment....

  8. Multivariate GARCH models

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    This article contains a review of multivariate GARCH models. Most common GARCH models are presented and their properties considered. This also includes nonparametric and semiparametric models. Existing specification and misspecification tests are discussed. Finally, there is an empirical example...... in which several multivariate GARCH models are fitted to the same data set and the results compared....

  9. The Model Confidence Set

    DEFF Research Database (Denmark)

    Hansen, Peter Reinhard; Lunde, Asger; Nason, James M.

    The paper introduces the model confidence set (MCS) and applies it to the selection of models. A MCS is a set of models that is constructed such that it will contain the best model with a given level of confidence. The MCS is in this sense analogous to a confidence interval for a parameter. The M...

  10. Modelling Railway Interlocking Systems

    DEFF Research Database (Denmark)

    Lindegaard, Morten Peter; Viuf, P.; Haxthausen, Anne Elisabeth

    2000-01-01

    In this report we present a model of interlocking systems, and describe how the model may be validated by simulation. Station topologies are modelled by graphs in which the nodes denote track segments, and the edges denote connectivity for train traÆc. Points and signals are modelled by annotatio...

  11. AIDS Epidemiological models

    Science.gov (United States)

    Rahmani, Fouad Lazhar

    2010-11-01

    The aim of this paper is to present mathematical modelling of the spread of infection in the context of the transmission of the human immunodeficiency virus (HIV) and the acquired immune deficiency syndrome (AIDS). These models are based in part on the models suggested in the field of th AIDS mathematical modelling as reported by ISHAM [6].

  12. Multivariate GARCH models

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    This article contains a review of multivariate GARCH models. Most common GARCH models are presented and their properties considered. This also includes nonparametric and semiparametric models. Existing specification and misspecification tests are discussed. Finally, there is an empirical example...... in which several multivariate GARCH models are fitted to the same data set and the results compared....

  13. Multilevel IRT Model Assessment

    NARCIS (Netherlands)

    Fox, Gerardus J.A.; Ark, L. Andries; Croon, Marcel A.

    2005-01-01

    Modelling complex cognitive and psychological outcomes in, for example, educational assessment led to the development of generalized item response theory (IRT) models. A class of models was developed to solve practical and challenging educational problems by generalizing the basic IRT models. An IRT

  14. Biomass Scenario Model

    Energy Technology Data Exchange (ETDEWEB)

    2015-09-01

    The Biomass Scenario Model (BSM) is a unique, carefully validated, state-of-the-art dynamic model of the domestic biofuels supply chain which explicitly focuses on policy issues, their feasibility, and potential side effects. It integrates resource availability, physical/technological/economic constraints, behavior, and policy. The model uses a system dynamics simulation (not optimization) to model dynamic interactions across the supply chain.

  15. Lumped-parameter models

    Energy Technology Data Exchange (ETDEWEB)

    Ibsen, Lars Bo; Liingaard, M.

    2006-12-15

    A lumped-parameter model represents the frequency dependent soil-structure interaction of a massless foundation placed on or embedded into an unbounded soil domain. In this technical report the steps of establishing a lumped-parameter model are presented. Following sections are included in this report: Static and dynamic formulation, Simple lumped-parameter models and Advanced lumped-parameter models. (au)

  16. Plant development models

    NARCIS (Netherlands)

    Chuine, I.; Garcia de Cortazar-Atauri, I.; Kramer, K.; Hänninen, H.

    2013-01-01

    In this chapter we provide a brief overview of plant phenology modeling, focusing on mechanistic phenological models. After a brief history of plant phenology modeling, we present the different models which have been described in the literature so far and highlight the main differences between them,

  17. Generic Market Models

    NARCIS (Netherlands)

    R. Pietersz (Raoul); M. van Regenmortel

    2005-01-01

    textabstractCurrently, there are two market models for valuation and risk management of interest rate derivatives, the LIBOR and swap market models. In this paper, we introduce arbitrage-free constant maturity swap (CMS) market models and generic market models featuring forward rates that span perio

  18. A Model for Conversation

    DEFF Research Database (Denmark)

    Ayres, Phil

    2012-01-01

    This essay discusses models. It examines what models are, the roles models perform and suggests various intentions that underlie their construction and use. It discusses how models act as a conversational partner, and how they support various forms of conversation within the conversational activity...... of design. Three distinctions are drawn through which to develop this discussion of models in an architectural context. An examination of these distinctions serves to nuance particular characteristics and roles of models, the modelling activity itself and those engaged in it....

  19. Talk about toy models

    Science.gov (United States)

    Luczak, Joshua

    2017-02-01

    Scientific models are frequently discussed in philosophy of science. A great deal of the discussion is centred on approximation, idealisation, and on how these models achieve their representational function. Despite the importance, distinct nature, and high presence of toy models, they have received little attention from philosophers. This paper hopes to remedy this situation. It aims to elevate the status of toy models: by distinguishing them from approximations and idealisations, by highlighting and elaborating on several ways the Kac ring, a simple statistical mechanical model, is used as a toy model, and by explaining why toy models can be used to successfully carry out important work without performing a representational function.

  20. Latent classification models

    DEFF Research Database (Denmark)

    Langseth, Helge; Nielsen, Thomas Dyhre

    2005-01-01

    One of the simplest, and yet most consistently well-performing setof classifiers is the \\NB models. These models rely on twoassumptions: $(i)$ All the attributes used to describe an instanceare conditionally independent given the class of that instance,and $(ii)$ all attributes follow a specific...... parametric family ofdistributions.  In this paper we propose a new set of models forclassification in continuous domains, termed latent classificationmodels. The latent classification model can roughly be seen ascombining the \\NB model with a mixture of factor analyzers,thereby relaxing the assumptions...... classification model, and wedemonstrate empirically that the accuracy of the proposed model issignificantly higher than the accuracy of other probabilisticclassifiers....

  1. Wastewater treatment models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2011-01-01

    The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...... of WWTP modeling by linking the wastewater treatment line with the sludge handling line in one modeling platform. Application of WWTP models is currently rather time consuming and thus expensive due to the high model complexity, and requires a great deal of process knowledge and modeling expertise...

  2. Wastewater Treatment Models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2008-01-01

    The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...... the practice of WWTP modeling by linking the wastewater treatment line with the sludge handling line in one modeling platform. Application of WWTP models is currently rather time consuming and thus expensive due to the high model complexity, and requires a great deal of process knowledge and modeling expertise...

  3. Activity coefficients of CaCl{sub 2} in (maltose + water) and (lactose + water) mixtures at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Zhuo Kelei [School of Chemistry and Environmental Science, Henan Normal University, Xinxiang, Henan 453007 (China)], E-mail: klzhuo@263.net; Liu Hongxun; Zhang Honghao; Liu Yaohui; Wang Jianji [School of Chemistry and Environmental Science, Henan Normal University, Xinxiang, Henan 453007 (China)

    2008-05-15

    Activity coefficients of CaCl{sub 2} in disaccharide {l_brace}(maltose, lactose) + water{r_brace} mixtures at 298.15 K were determined by cell potentials. The molalities of CaCl{sub 2} ranged from about 0.01 mol . kg{sup -1} to 0.20 mol . kg{sup -1}, the mass fractions of maltose from 0.05 to 0.25, and those of lactose from 0.025 to 0.125. The cell potentials were analyzed by using the Debye-Hueckel extended equation and the Pitzer equation. The activity coefficients obtained from the two theoretical models are in good agreement with each other. Gibbs free energy interaction parameters (g{sub ES}) and salting constants (k{sub S}) were also obtained. These were discussed in terms of the stereo-chemistry of saccharide molecules and the structural interaction model.

  4. The Hospitable Meal Model

    DEFF Research Database (Denmark)

    Justesen, Lise; Overgaard, Svend Skafte

    2017-01-01

    This article presents an analytical model that aims to conceptualize how meal experiences are framed when taking into account a dynamic understanding of hospitality: the meal model is named The Hospitable Meal Model. The idea behind The Hospitable Meal Model is to present a conceptual model...... that can serve as a frame for developing hospitable meal competencies among professionals working within the area of institutional foodservices as well as a conceptual model for analysing meal experiences. The Hospitable Meal Model transcends and transforms existing meal models by presenting a more open......-ended approach towards meal experiences. The underlying purpose of The Hospitable Meal Model is to provide the basis for creating value for the individuals involved in institutional meal services. The Hospitable Meal Model was developed on the basis of an empirical study on hospital meal experiences explored...

  5. Protein Models Comparator

    CERN Document Server

    Widera, Paweł

    2011-01-01

    The process of comparison of computer generated protein structural models is an important element of protein structure prediction. It has many uses including model quality evaluation, selection of the final models from a large set of candidates or optimisation of parameters of energy functions used in template free modelling and refinement. Although many protein comparison methods are available online on numerous web servers, their ability to handle a large scale model comparison is often very limited. Most of the servers offer only a single pairwise structural comparison, and they usually do not provide a model-specific comparison with a fixed alignment between the models. To bridge the gap between the protein and model structure comparison we have developed the Protein Models Comparator (pm-cmp). To be able to deliver the scalability on demand and handle large comparison experiments the pm-cmp was implemented "in the cloud". Protein Models Comparator is a scalable web application for a fast distributed comp...

  6. Nonuniform Markov models

    CERN Document Server

    Ristad, E S; Ristad, Eric Sven; Thomas, Robert G.

    1996-01-01

    A statistical language model assigns probability to strings of arbitrary length. Unfortunately, it is not possible to gather reliable statistics on strings of arbitrary length from a finite corpus. Therefore, a statistical language model must decide that each symbol in a string depends on at most a small, finite number of other symbols in the string. In this report we propose a new way to model conditional independence in Markov models. The central feature of our nonuniform Markov model is that it makes predictions of varying lengths using contexts of varying lengths. Experiments on the Wall Street Journal reveal that the nonuniform model performs slightly better than the classic interpolated Markov model. This result is somewhat remarkable because both models contain identical numbers of parameters whose values are estimated in a similar manner. The only difference between the two models is how they combine the statistics of longer and shorter strings. Keywords: nonuniform Markov model, interpolated Markov m...

  7. Lumped Thermal Household Model

    DEFF Research Database (Denmark)

    Biegel, Benjamin; Andersen, Palle; Stoustrup, Jakob

    2013-01-01

    a lumped model approach as an alternative to the individual models. In the lumped model, the portfolio is seen as baseline consumption superimposed with an ideal storage of limited power and energy capacity. The benefit of such a lumped model is that the computational effort of flexibility optimization......In this paper we discuss two different approaches to model the flexible power consumption of heat pump heated households: individual household modeling and lumped modeling. We illustrate that a benefit of individual modeling is that we can overview and optimize the complete flexibility of a heat...... pump portfolio. Following, we illustrate two disadvantages of individual models, namely that it requires much computational effort to optimize over a large portfolio, and second that it is difficult to accurately model the houses in certain time periods due to local disturbances. Finally, we propose...

  8. Calibrated Properties Model

    Energy Technology Data Exchange (ETDEWEB)

    C. Ahlers; H. Liu

    2000-03-12

    The purpose of this Analysis/Model Report (AMR) is to document the Calibrated Properties Model that provides calibrated parameter sets for unsaturated zone (UZ) flow and transport process models for the Yucca Mountain Site Characterization Project (YMP). This work was performed in accordance with the ''AMR Development Plan for U0035 Calibrated Properties Model REV00. These calibrated property sets include matrix and fracture parameters for the UZ Flow and Transport Model (UZ Model), drift seepage models, drift-scale and mountain-scale coupled-processes models, and Total System Performance Assessment (TSPA) models as well as Performance Assessment (PA) and other participating national laboratories and government agencies. These process models provide the necessary framework to test conceptual hypotheses of flow and transport at different scales and predict flow and transport behavior under a variety of climatic and thermal-loading conditions.

  9. Thermodynamics of ion exchange between clinoptilolite and aqueous solutions of Na{sup +}/K{sup +} and Na{sup +}/Ca{sup 2+}

    Energy Technology Data Exchange (ETDEWEB)

    Pabalan, R.T. [Southwest Research Institute, San Antonio, TX (United States)

    1994-11-01

    Because of their ion-exchange, adsorption, and molecular sieve properties, zeolite minerals have generated worldwide interest for use in a broad range of applications such as nuclear and municipal waste water treatment, stack-gas cleanup, natural gas purification, petroleum production, and in agriculture and aquaculture. To provide a thermodynamic basis for understanding zeolite-water interactions in geologic systems, ion-exchange experiments were conducted at 25{degrees}C between clinoptilolite, which is the predominant zeolite mineral in altered pyroclastic and volcaniclastic rocks, and aqueous mixtures of Na{sup +}/K{sup +} and Na{sup +}/Ca{sup 2+}. Isotherm points were obtained by equilibrating Na-clinoptilolite, which was prepared from clinoptilolite-rich tuff from Death Valley Junction, California, USA, and Na{sup +}/K{sup +} and Na{sup +}/Ca{sup 2+} chloride solutions having different ionic concentration ratios, but constant total normalities of 0.5, 0.05, or 0.005 N. The experimental data were interpreted using a Margules thermodynamic formulation for zeolite solid solutions, coupled with the Pitzer model for aqueous activity coefficients. The isotherm data for 0.5 N Na{sup +}/K{sup +} and Na{sup +}/Ca{sup 2+} solutions were used to derive equilibrium constants and Gibbs free energies for the ion-exchange reactions, as well as parameters for the Margules model. Using the same parameters derived from the 0.5 N data, isotherms were calculated for the 0.05 and 0.005 N solutions. The predicted values agree very well with experimental data. The results of this study indicate that a Margules solid solution model for zeolites, coupled with an activity coefficient model for aqueous solutions (e.g., Pitzer model), can successfully describe and predict binary ion-exchange equilibria between aqueous solutions and the zeolite mineral clinoptilolite over a wide range of solution composition and concentration.

  10. Introduction to Adjoint Models

    Science.gov (United States)

    Errico, Ronald M.

    2015-01-01

    In this lecture, some fundamentals of adjoint models will be described. This includes a basic derivation of tangent linear and corresponding adjoint models from a parent nonlinear model, the interpretation of adjoint-derived sensitivity fields, a description of methods of automatic differentiation, and the use of adjoint models to solve various optimization problems, including singular vectors. Concluding remarks will attempt to correct common misconceptions about adjoint models and their utilization.

  11. Modeling cholera outbreaks

    OpenAIRE

    Chao, Dennis L.; Ira M Longini; Morris, J. Glenn

    2014-01-01

    Mathematical modeling can be a valuable tool for studying infectious disease outbreak dynamics and simulating the effects of possible interventions. Here, we describe approaches to modeling cholera outbreaks and how models have been applied to explore intervention strategies, particularly in Haiti. Mathematical models can play an important role in formulating and evaluating complex cholera outbreak response options. Major challenges to cholera modeling are insufficient data for calibrating mo...

  12. Business Model Visualization

    OpenAIRE

    Zagorsek, Branislav

    2013-01-01

    Business model describes the company’s most important activities, proposed value, and the compensation for the value. Business model visualization enables to simply and systematically capture and describe the most important components of the business model while the standardization of the concept allows the comparison between companies. There are several possibilities how to visualize the model. The aim of this paper is to describe the options for business model visualization and business mod...

  13. Diffeomorphic Statistical Deformation Models

    DEFF Research Database (Denmark)

    Hansen, Michael Sass; Hansen, Mads/Fogtman; Larsen, Rasmus

    2007-01-01

    In this paper we present a new method for constructing diffeomorphic statistical deformation models in arbitrary dimensional images with a nonlinear generative model and a linear parameter space. Our deformation model is a modified version of the diffeomorphic model introduced by Cootes et al. Th...... with ground truth in form of manual expert annotations, and compared to Cootes's model. We anticipate applications in unconstrained diffeomorphic synthesis of images, e.g. for tracking, segmentation, registration or classification purposes....

  14. Dimension of linear models

    DEFF Research Database (Denmark)

    Høskuldsson, Agnar

    1996-01-01

    Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....

  15. Modeling cholera outbreaks

    OpenAIRE

    Dennis L Chao; Longini, Ira M.; Morris, J. Glenn

    2014-01-01

    Mathematical modeling can be a valuable tool for studying infectious disease outbreak dynamics and simulating the effects of possible interventions. Here, we describe approaches to modeling cholera outbreaks and how models have been applied to explore intervention strategies, particularly in Haiti. Mathematical models can play an important role in formulating and evaluating complex cholera outbreak response options. Major challenges to cholera modeling are insufficient data for calibrating mo...

  16. Multiple Model Approaches to Modelling and Control,

    DEFF Research Database (Denmark)

    Why Multiple Models?This book presents a variety of approaches which produce complex models or controllers by piecing together a number of simpler subsystems. Thisdivide-and-conquer strategy is a long-standing and general way of copingwith complexity in engineering systems, nature and human probl...

  17. Model Checking of Boolean Process Models

    CERN Document Server

    Schneider, Christoph

    2011-01-01

    In the field of Business Process Management formal models for the control flow of business processes have been designed since more than 15 years. Which methods are best suited to verify the bulk of these models? The first step is to select a formal language which fixes the semantics of the models. We adopt the language of Boolean systems as reference language for Boolean process models. Boolean systems form a simple subclass of coloured Petri nets. Their characteristics are low tokens to model explicitly states with a subsequent skipping of activations and arbitrary logical rules of type AND, XOR, OR etc. to model the split and join of the control flow. We apply model checking as a verification method for the safeness and liveness of Boolean systems. Model checking of Boolean systems uses the elementary theory of propositional logic, no modal operators are needed. Our verification builds on a finite complete prefix of a certain T-system attached to the Boolean system. It splits the processes of the Boolean sy...

  18. 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.

  19. Model Validation Status Review

    Energy Technology Data Exchange (ETDEWEB)

    E.L. Hardin

    2001-11-28

    The primary objective for the Model Validation Status Review was to perform a one-time evaluation of model validation associated with the analysis/model reports (AMRs) containing model input to total-system performance assessment (TSPA) for the Yucca Mountain site recommendation (SR). This review was performed in response to Corrective Action Request BSC-01-C-01 (Clark 2001, Krisha 2001) pursuant to Quality Assurance review findings of an adverse trend in model validation deficiency. The review findings in this report provide the following information which defines the extent of model validation deficiency and the corrective action needed: (1) AMRs that contain or support models are identified, and conversely, for each model the supporting documentation is identified. (2) The use for each model is determined based on whether the output is used directly for TSPA-SR, or for screening (exclusion) of features, events, and processes (FEPs), and the nature of the model output. (3) Two approaches are used to evaluate the extent to which the validation for each model is compliant with AP-3.10Q (Analyses and Models). The approaches differ in regard to whether model validation is achieved within individual AMRs as originally intended, or whether model validation could be readily achieved by incorporating information from other sources. (4) Recommendations are presented for changes to the AMRs, and additional model development activities or data collection, that will remedy model validation review findings, in support of licensing activities. The Model Validation Status Review emphasized those AMRs that support TSPA-SR (CRWMS M&O 2000bl and 2000bm). A series of workshops and teleconferences was held to discuss and integrate the review findings. The review encompassed 125 AMRs (Table 1) plus certain other supporting documents and data needed to assess model validity. The AMRs were grouped in 21 model areas representing the modeling of processes affecting the natural and

  20. Product and Process Modelling

    DEFF Research Database (Denmark)

    Cameron, Ian T.; Gani, Rafiqul

    This book covers the area of product and process modelling via a case study approach. It addresses a wide range of modelling applications with emphasis on modelling methodology and the subsequent in-depth analysis of mathematical models to gain insight via structural aspects of the models....... These approaches are put into the context of life cycle modelling, where multiscale and multiform modelling is increasingly prevalent in the 21st century. The book commences with a discussion of modern product and process modelling theory and practice followed by a series of case studies drawn from a variety...... to biotechnology applications, food, polymer and human health application areas. The book highlights to important nature of modern product and process modelling in the decision making processes across the life cycle. As such it provides an important resource for students, researchers and industrial practitioners....

  1. Practical Marginalized Multilevel Models.

    Science.gov (United States)

    Griswold, Michael E; Swihart, Bruce J; Caffo, Brian S; Zeger, Scott L

    2013-01-01

    Clustered data analysis is characterized by the need to describe both systematic variation in a mean model and cluster-dependent random variation in an association model. Marginalized multilevel models embrace the robustness and interpretations of a marginal mean model, while retaining the likelihood inference capabilities and flexible dependence structures of a conditional association model. Although there has been increasing recognition of the attractiveness of marginalized multilevel models, there has been a gap in their practical application arising from a lack of readily available estimation procedures. We extend the marginalized multilevel model to allow for nonlinear functions in both the mean and association aspects. We then formulate marginal models through conditional specifications to facilitate estimation with mixed model computational solutions already in place. We illustrate the MMM and approximate MMM approaches on a cerebrovascular deficiency crossover trial using SAS and an epidemiological study on race and visual impairment using R. Datasets, SAS and R code are included as supplemental materials.

  2. Modeling of quantum-information processing with Ehrenfest guided trajectories: A case study with spin-boson-like couplings

    Science.gov (United States)

    Ye, Sai-Yun; Shalashilin, Dmitrii; Serafini, Alessio

    2012-09-01

    We apply a numerical method based on multiconfigurational Ehrenfest trajectories and demonstrate converged results for the Choi fidelity of an entangling quantum gate between two two-level systems interacting through a set of bosonic modes. We consider both spin-boson and rotating-wave Hamiltonians for various numbers of mediating modes (from 1 to 100) and extend our treatment to include finite temperatures. Our results apply to two-level impurities interacting with the same band of a photonic crystal or to two distant ions interacting with the same set of motional degrees of freedom.

  3. Modelling Foundations and Applications

    DEFF Research Database (Denmark)

    This book constitutes the refereed proceedings of the 8th European Conference on Modelling Foundations and Applications, held in Kgs. Lyngby, Denmark, in July 2012. The 20 revised full foundations track papers and 10 revised full applications track papers presented were carefully reviewed...... and selected from 81 submissions. Papers on all aspects of MDE were received, including topics such as architectural modelling and product lines, code generation, domain-specic modeling, metamodeling, model analysis and verication, model management, model transformation and simulation. The breadth of topics...

  4. On Communication Models

    Institute of Scientific and Technical Information of China (English)

    蒋娜; 谢有琪

    2012-01-01

    With the development of human society, the social hub enlarges beyond one community to the extent that the world is deemed as a community as a whole. Communication, therefore, plays an increasingly important role in our daily life. As a consequence, communication model or the definition of which is not so much a definition as a guide in communication. However, some existed communication models are not as practical as it was. This paper tries to make an overall contrast among three communication models Coded Model, Gable Communication Model and Ostensive Inferential Model, to see how they assist people to comprehend verbal and non -verbal communication.

  5. Modeling worldwide highway networks

    Science.gov (United States)

    Villas Boas, Paulino R.; Rodrigues, Francisco A.; da F. Costa, Luciano

    2009-12-01

    This Letter addresses the problem of modeling the highway systems of different countries by using complex networks formalism. More specifically, we compare two traditional geographical models with a modified geometrical network model where paths, rather than edges, are incorporated at each step between the origin and the destination vertices. Optimal configurations of parameters are obtained for each model and used for the comparison. The highway networks of Australia, Brazil, India, and Romania are considered and shown to be properly modeled by the modified geographical model.

  6. THE IMPROVED XINANJIANG MODEL

    Institute of Scientific and Technical Information of China (English)

    LI Zhi-jia; YAO Cheng; KONG Xiang-guang

    2005-01-01

    To improve the Xinanjiang model, the runoff generating from infiltration-excess is added to the model.The another 6 parameters are added to Xinanjiang model.In principle, the improved Xinanjiang model can be used to simulate runoff in the humid, semi-humid and also semi-arid regions.The application in Yi River shows the improved Xinanjiang model could forecast discharge with higher accuracy and can satisfy the practical requirements.It also shows that the improved model is reasonable.

  7. Microsoft tabular modeling cookbook

    CERN Document Server

    Braak, Paul te

    2013-01-01

    This book follows a cookbook style with recipes explaining the steps for developing analytic data using Business Intelligence Semantic Models.This book is designed for developers who wish to develop powerful and dynamic models for users as well as those who are responsible for the administration of models in corporate environments. It is also targeted at analysts and users of Excel who wish to advance their knowledge of Excel through the development of tabular models or who wish to analyze data through tabular modeling techniques. We assume no prior knowledge of tabular modeling

  8. Five models of capitalism

    Directory of Open Access Journals (Sweden)

    Luiz Carlos Bresser-Pereira

    2012-03-01

    Full Text Available Besides analyzing capitalist societies historically and thinking of them in terms of phases or stages, we may compare different models or varieties of capitalism. In this paper I survey the literature on this subject, and distinguish the classification that has a production or business approach from those that use a mainly political criterion. I identify five forms of capitalism: among the rich countries, the liberal democratic or Anglo-Saxon model, the social or European model, and the endogenous social integration or Japanese model; among developing countries, I distinguish the Asian developmental model from the liberal-dependent model that characterizes most other developing countries, including Brazil.

  9. Holographic twin Higgs model.

    Science.gov (United States)

    Geller, Michael; Telem, Ofri

    2015-05-15

    We present the first realization of a "twin Higgs" model as a holographic composite Higgs model. Uniquely among composite Higgs models, the Higgs potential is protected by a new standard model (SM) singlet elementary "mirror" sector at the sigma model scale f and not by the composite states at m_{KK}, naturally allowing for m_{KK} beyond the LHC reach. As a result, naturalness in our model cannot be constrained by the LHC, but may be probed by precision Higgs measurements at future lepton colliders, and by direct searches for Kaluza-Klein excitations at a 100 TeV collider.

  10. Energy-consumption modelling

    Energy Technology Data Exchange (ETDEWEB)

    Reiter, E.R.

    1980-01-01

    A highly sophisticated and accurate approach is described to compute on an hourly or daily basis the energy consumption for space heating by individual buildings, urban sectors, and whole cities. The need for models and specifically weather-sensitive models, composite models, and space-heating models are discussed. Development of the Colorado State University Model, based on heat-transfer equations and on a heuristic, adaptive, self-organizing computation learning approach, is described. Results of modeling energy consumption by the city of Minneapolis and Cheyenne are given. Some data on energy consumption in individual buildings are included.

  11. Empirical Model Building Data, Models, and Reality

    CERN Document Server

    Thompson, James R

    2011-01-01

    Praise for the First Edition "This...novel and highly stimulating book, which emphasizes solving real problems...should be widely read. It will have a positive and lasting effect on the teaching of modeling and statistics in general." - Short Book Reviews This new edition features developments and real-world examples that showcase essential empirical modeling techniques Successful empirical model building is founded on the relationship between data and approximate representations of the real systems that generated that data. As a result, it is essential for researchers who construct these m

  12. Develop a Model Component

    Science.gov (United States)

    Ensey, Tyler S.

    2013-01-01

    During my internship at NASA, I was a model developer for Ground Support Equipment (GSE). The purpose of a model developer is to develop and unit test model component libraries (fluid, electrical, gas, etc.). The models are designed to simulate software for GSE (Ground Special Power, Crew Access Arm, Cryo, Fire and Leak Detection System, Environmental Control System (ECS), etc. .) before they are implemented into hardware. These models support verifying local control and remote software for End-Item Software Under Test (SUT). The model simulates the physical behavior (function, state, limits and 110) of each end-item and it's dependencies as defined in the Subsystem Interface Table, Software Requirements & Design Specification (SRDS), Ground Integrated Schematic (GIS), and System Mechanical Schematic.(SMS). The software of each specific model component is simulated through MATLAB's Simulink program. The intensiv model development life cycle is a.s follows: Identify source documents; identify model scope; update schedule; preliminary design review; develop model requirements; update model.. scope; update schedule; detailed design review; create/modify library component; implement library components reference; implement subsystem components; develop a test script; run the test script; develop users guide; send model out for peer review; the model is sent out for verifictionlvalidation; if there is empirical data, a validation data package is generated; if there is not empirical data, a verification package is generated; the test results are then reviewed; and finally, the user. requests accreditation, and a statement of accreditation is prepared. Once each component model is reviewed and approved, they are intertwined together into one integrated model. This integrated model is then tested itself, through a test script and autotest, so that it can be concluded that all models work conjointly, for a single purpose. The component I was assigned, specifically, was a

  13. Biosphere Model Report

    Energy Technology Data Exchange (ETDEWEB)

    D.W. Wu; A.J. Smith

    2004-11-08

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), TSPA-LA. The ERMYN provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs) (Section 6.2), the reference biosphere (Section 6.1.1), the human receptor (Section 6.1.2), and approximations (Sections 6.3.1.4 and 6.3.2.4); (3) Building a mathematical model using the biosphere conceptual model (Section 6.3) and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); (8) Validating the ERMYN by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7).

  14. Major Differences between the Jerome Model and the Horace Model

    Institute of Scientific and Technical Information of China (English)

    朱艳

    2014-01-01

    There are three famous translation models in the field of translation: the Jerome model, the Horace model and the Schleiermacher model. The production and development of the three models have significant influence on the translation. To find the major differences between the two western classical translation theoretical models, we discuss the Jerome model and the Hor-ace model deeply in this paper.

  15. Modelling cointegration in the vector autoregressive model

    DEFF Research Database (Denmark)

    Johansen, Søren

    2000-01-01

    A survey is given of some results obtained for the cointegrated VAR. The Granger representation theorem is discussed and the notions of cointegration and common trends are defined. The statistical model for cointegrated I(1) variables is defined, and it is shown how hypotheses on the cointegrating...... relations can be estimated under suitable identification conditions. The asymptotic theory is briefly mentioned and a few economic applications of the cointegration model are indicated....

  16. Emissions Modeling Clearinghouse

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Emissions Modeling Clearinghouse (EMCH) supports and promotes emissions modeling activities both internal and external to the EPA. Through this site, the EPA...

  17. ASC Champ Orbit Model

    DEFF Research Database (Denmark)

    Riis, Troels; Jørgensen, John Leif

    1999-01-01

    This documents describes a test of the implementation of the ASC orbit model for the Champ satellite.......This documents describes a test of the implementation of the ASC orbit model for the Champ satellite....

  18. World Magnetic Model 2015

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The World Magnetic Model is the standard model used by the U.S. Department of Defense, the U.K. Ministry of Defence, the North Atlantic Treaty Organization (NATO)...

  19. Laboratory of Biological Modeling

    Data.gov (United States)

    Federal Laboratory Consortium — The Laboratory of Biological Modeling is defined by both its methodologies and its areas of application. We use mathematical modeling in many forms and apply it to...

  20. Model comparison in ANOVA.

    Science.gov (United States)

    Rouder, Jeffrey N; Engelhardt, Christopher R; McCabe, Simon; Morey, Richard D

    2016-12-01

    Analysis of variance (ANOVA), the workhorse analysis of experimental designs, consists of F-tests of main effects and interactions. Yet, testing, including traditional ANOVA, has been recently critiqued on a number of theoretical and practical grounds. In light of these critiques, model comparison and model selection serve as an attractive alternative. Model comparison differs from testing in that one can support a null or nested model vis-a-vis a more general alternative by penalizing more flexible models. We argue this ability to support more simple models allows for more nuanced theoretical conclusions than provided by traditional ANOVA F-tests. We provide a model comparison strategy and show how ANOVA models may be reparameterized to better address substantive questions in data analysis.

  1. Graphical Models with R

    DEFF Research Database (Denmark)

    Højsgaard, Søren; Edwards, David; Lauritzen, Steffen

    Graphical models in their modern form have been around since the late 1970s and appear today in many areas of the sciences. Along with the ongoing developments of graphical models, a number of different graphical modeling software programs have been written over the years. In recent years many...... of these software developments have taken place within the R community, either in the form of new packages or by providing an R ingerface to existing software. This book attempts to give the reader a gentle introduction to graphical modeling using R and the main features of some of these packages. In addition......, the book provides examples of how more advanced aspects of graphical modeling can be represented and handled within R. Topics covered in the seven chapters include graphical models for contingency tables, Gaussian and mixed graphical models, Bayesian networks and modeling high dimensional data...

  2. Controlling Modelling Artifacts

    DEFF Research Database (Denmark)

    Smith, Michael James Andrew; Nielson, Flemming; Nielson, Hanne Riis

    2011-01-01

    the possible configurations of the system (for example, by counting the number of components in a certain state). We motivate our methodology with a case study of the LMAC protocol for wireless sensor networks. In particular, we investigate the accuracy of a recently proposed high-level model of LMAC......When analysing the performance of a complex system, we typically build abstract models that are small enough to analyse, but still capture the relevant details of the system. But it is difficult to know whether the model accurately describes the real system, or if its behaviour is due to modelling...... artifacts that were inadvertently introduced. In this paper, we propose a novel methodology to reason about modelling artifacts, given a detailed model and a highlevel (more abstract) model of the same system. By a series of automated abstraction steps, we lift the detailed model to the same state space...

  3. Laboratory of Biological Modeling

    Data.gov (United States)

    Federal Laboratory Consortium — The Laboratory of Biological Modeling is defined by both its methodologies and its areas of application. We use mathematical modeling in many forms and apply it to a...

  4. Modeling EERE deployment programs

    Energy Technology Data Exchange (ETDEWEB)

    Cort, K. A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hostick, D. J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Belzer, D. B. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Livingston, O. V. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2007-11-01

    The purpose of the project was to identify and characterize the modeling of deployment programs within the EERE Technology Development (TD) programs, address possible improvements to the modeling process, and note gaps in knowledge for future research.

  5. Consistent model driven architecture

    Science.gov (United States)

    Niepostyn, Stanisław J.

    2015-09-01

    The goal of the MDA is to produce software systems from abstract models in a way where human interaction is restricted to a minimum. These abstract models are based on the UML language. However, the semantics of UML models is defined in a natural language. Subsequently the verification of consistency of these diagrams is needed in order to identify errors in requirements at the early stage of the development process. The verification of consistency is difficult due to a semi-formal nature of UML diagrams. We propose automatic verification of consistency of the series of UML diagrams originating from abstract models implemented with our consistency rules. This Consistent Model Driven Architecture approach enables us to generate automatically complete workflow applications from consistent and complete models developed from abstract models (e.g. Business Context Diagram). Therefore, our method can be used to check practicability (feasibility) of software architecture models.

  6. Bounding species distribution models

    Directory of Open Access Journals (Sweden)

    Thomas J. STOHLGREN, Catherine S. JARNEVICH, Wayne E. ESAIAS,Jeffrey T. MORISETTE

    2011-10-01

    Full Text Available Species distribution models are increasing in popularity for mapping suitable habitat for species of management concern. Many investigators now recognize that extrapolations of these models with geographic information systems (GIS might be sensitive to the environmental bounds of the data used in their development, yet there is no recommended best practice for “clamping” model extrapolations. We relied on two commonly used modeling approaches: classification and regression tree (CART and maximum entropy (Maxent models, and we tested a simple alteration of the model extrapolations, bounding extrapolations to the maximum and minimum values of primary environmental predictors, to provide a more realistic map of suitable habitat of hybridized Africanized honey bees in the southwestern United States. Findings suggest that multiple models of bounding, and the most conservative bounding of species distribution models, like those presented here, should probably replace the unbounded or loosely bounded techniques currently used [Current Zoology 57 (5: 642–647, 2011].

  7. CCF model comparison

    Energy Technology Data Exchange (ETDEWEB)

    Pulkkinen, U. [VTT Industrial Systems (Finland)

    2004-04-01

    The report describes a simple comparison of two CCF-models, the ECLM, and the Beta-model. The objective of the comparison is to identify differences in the results of the models by applying the models in some simple test data cases. The comparison focuses mainly on theoretical aspects of the above mentioned CCF-models. The properties of the model parameter estimates in the data cases is also discussed. The practical aspects in using and estimating CCFmodels in real PSA context (e.g. the data interpretation, properties of computer tools, the model documentation) are not discussed in the report. Similarly, the qualitative CCF-analyses needed in using the models are not discussed in the report. (au)

  8. Chip Multithreaded Consistency Model

    Institute of Scientific and Technical Information of China (English)

    Zu-Song Li; Dan-Dan Huan; Wei-Wu Hu; Zhi-Min Tang

    2008-01-01

    Multithreaded technique is the developing trend of high performance processor. Memory consistency model is essential to the correctness, performance and complexity of multithreaded processor. The chip multithreaded consistency model adapting to multithreaded processor is proposed in this paper. The restriction imposed on memory event ordering by chip multithreaded consistency is presented and formalized. With the idea of critical cycle built by Wei-Wu Hu, we prove that the proposed chip multithreaded consistency model satisfies the criterion of correct execution of sequential consistency model. Chip multithreaded consistency model provides a way of achieving high performance compared with sequential consistency model and ensures the compatibility of software that the execution result in multithreaded processor is the same as the execution result in uniprocessor. The implementation strategy of chip multithreaded consistency model in Godson-2 SMT processor is also proposed. Godson-2 SMT processor supports chip multithreaded consistency model correctly by exception scheme based on the sequential memory access queue of each thread.

  9. Models (Part 1).

    Science.gov (United States)

    Callison, Daniel

    2002-01-01

    Defines models and describes information search models that can be helpful to instructional media specialists in meeting users' abilities and information needs. Explains pathfinders and Kuhlthau's information search process, including the pre-writing information search process. (LRW)

  10. Modeling DNA Replication.

    Science.gov (United States)

    Bennett, Joan

    1998-01-01

    Recommends the use of a model of DNA made out of Velcro to help students visualize the steps of DNA replication. Includes a materials list, construction directions, and details of the demonstration using the model parts. (DDR)

  11. 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.

  12. World Magnetic Model 2010

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The World Magnetic Model is the standard model used by the U.S. Department of Defense, the U.K. Ministry of Defence, the North Atlantic Treaty Organization (NATO)...

  13. Bounding Species Distribution Models

    Science.gov (United States)

    Stohlgren, Thomas J.; Jarnevich, Cahterine S.; Morisette, Jeffrey T.; Esaias, Wayne E.

    2011-01-01

    Species distribution models are increasing in popularity for mapping suitable habitat for species of management concern. Many investigators now recognize that extrapolations of these models with geographic information systems (GIS) might be sensitive to the environmental bounds of the data used in their development, yet there is no recommended best practice for "clamping" model extrapolations. We relied on two commonly used modeling approaches: classification and regression tree (CART) and maximum entropy (Maxent) models, and we tested a simple alteration of the model extrapolations, bounding extrapolations to the maximum and minimum values of primary environmental predictors, to provide a more realistic map of suitable habitat of hybridized Africanized honey bees in the southwestern United States. Findings suggest that multiple models of bounding, and the most conservative bounding of species distribution models, like those presented here, should probably replace the unbounded or loosely bounded techniques currently used [Current Zoology 57 (5): 642-647, 2011].

  14. The ATLAS Analysis Model

    CERN Multimedia

    Amir Farbin

    The ATLAS Analysis Model is a continually developing vision of how to reconcile physics analysis requirements with the ATLAS offline software and computing model constraints. In the past year this vision has influenced the evolution of the ATLAS Event Data Model, the Athena software framework, and physics analysis tools. These developments, along with the October Analysis Model Workshop and the planning for CSC analyses have led to a rapid refinement of the ATLAS Analysis Model in the past few months. This article introduces some of the relevant issues and presents the current vision of the future ATLAS Analysis Model. Event Data Model The ATLAS Event Data Model (EDM) consists of several levels of details, each targeted for a specific set of tasks. For example the Event Summary Data (ESD) stores calorimeter cells and tracking system hits thereby permitting many calibration and alignment tasks, but will be only accessible at particular computing sites with potentially large latency. In contrast, the Analysis...

  15. LAT Background Models

    Data.gov (United States)

    National Aeronautics and Space Administration — The Galactic model is a spatial and spectral template. The model for the Galactic diffuse emission was developed using spectral line surveys of HI and CO (as a...

  16. Photovoltaic sources modeling

    CERN Document Server

    Petrone, Giovanni; Spagnuolo, Giovanni

    2016-01-01

    This comprehensive guide surveys all available models for simulating a photovoltaic (PV) generator at different levels of granularity, from cell to system level, in uniform as well as in mismatched conditions. Providing a thorough comparison among the models, engineers have all the elements needed to choose the right PV array model for specific applications or environmental conditions matched with the model of the electronic circuit used to maximize the PV power production.

  17. Toric models of graphs

    CERN Document Server

    Buczyńska, Weronika

    2010-01-01

    We define toric projective model of a trivalent graph as a generalization of a binary symmetric model of a trivalent phylogenetic tree. Generators of the projective coordinate ring of the models of graphs with one cycle are explicitly described. The models of graphs with the same topological invariants are deformation equivalent and share the same Hilbert function. We also provide an algorithm to compute the Hilbert function.

  18. Model of magnetostrictive actuator

    Institute of Scientific and Technical Information of China (English)

    LI Lin; ZHANG Yuan-yuan

    2005-01-01

    The hysteresis of the magnetostrictive actuator was studied. A mathematical model of the hysteresis loop was obtained on the basis of experiment. This model depends on the frequency and the amplitude of the alternating current inputted to the magnetostrictive actuator. Based on the model, the effect of hysteresis on dynamic output of the magnetostrictive actuator was investigated. Then how to consider hysteresis and establish a dynamic model of a magnetostrictive actuator system is discussed when a practical system was designed and applied.

  19. GIS Conceptual Data Model

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In order to set up a conceptual data model that reflects the real world as accurately as possible,this paper firstly reviews and analyzes the disadvantages of previous conceptual data models used by traditional GIS in simulating geographic space,gives a new explanation to geographic space and analyzes its various essential characteristics.Finally,this paper proposes several detailed key points for designing a new type of GIS data model and gives a simple holistic GIS data model.

  20. Modeling Digital Video Database

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The main purpose of the model is to present how the UnifiedModeling L anguage (UML) can be used for modeling digital video database system (VDBS). It demonstrates the modeling process that can be followed during the analysis phase of complex applications. In order to guarantee the continuity mapping of the mo dels, the authors propose some suggestions to transform the use case diagrams in to an object diagram, which is one of the main diagrams for the next development phases.

  1. Hierarchical Bass model

    Science.gov (United States)

    Tashiro, Tohru

    2014-03-01

    We propose a new model about diffusion of a product which includes a memory of how many adopters or advertisements a non-adopter met, where (non-)adopters mean people (not) possessing the product. This effect is lacking in the Bass model. As an application, we utilize the model to fit the iPod sales data, and so the better agreement is obtained than the Bass model.

  2. Quantal Response: Nonparametric Modeling

    Science.gov (United States)

    2017-01-01

    spline N−spline Fig. 3 Logistic regression 7 Approved for public release; distribution is unlimited. 5. Nonparametric QR Models Nonparametric linear ...stimulus and probability of response. The Generalized Linear Model approach does not make use of the limit distribution but allows arbitrary functional...7. Conclusions and Recommendations 18 8. References 19 Appendix A. The Linear Model 21 Appendix B. The Generalized Linear Model 33 Appendix C. B

  3. Auxiliary Deep Generative Models

    OpenAIRE

    Maaløe, Lars; Sønderby, Casper Kaae; Sønderby, Søren Kaae; Winther, Ole

    2016-01-01

    Deep generative models parameterized by neural networks have recently achieved state-of-the-art performance in unsupervised and semi-supervised learning. We extend deep generative models with auxiliary variables which improves the variational approximation. The auxiliary variables leave the generative model unchanged but make the variational distribution more expressive. Inspired by the structure of the auxiliary variable we also propose a model with two stochastic layers and skip connections...

  4. Avionics Architecture Modelling Language

    Science.gov (United States)

    Alana, Elena; Naranjo, Hector; Valencia, Raul; Medina, Alberto; Honvault, Christophe; Rugina, Ana; Panunzia, Marco; Dellandrea, Brice; Garcia, Gerald

    2014-08-01

    This paper presents the ESA AAML (Avionics Architecture Modelling Language) study, which aimed at advancing the avionics engineering practices towards a model-based approach by (i) identifying and prioritising the avionics-relevant analyses, (ii) specifying the modelling language features necessary to support the identified analyses, and (iii) recommending/prototyping software tooling to demonstrate the automation of the selected analyses based on a modelling language and compliant with the defined specification.

  5. Hierarchical Bass model

    CERN Document Server

    Tashiro, Tohru

    2013-01-01

    We propose a new model about diffusion of a product which includes a memory of how many adopters or advertisements a non-adopter met, where (non-)adopters mean people (not) possessing the product. This effect is lacking in the Bass model. As an application, we utilize the model to fit the iPod sales data, and so the better agreement is obtained than the Bass model.

  6. Artificial neural network modelling

    CERN Document Server

    Samarasinghe, Sandhya

    2016-01-01

    This book covers theoretical aspects as well as recent innovative applications of Artificial Neural networks (ANNs) in natural, environmental, biological, social, industrial and automated systems. It presents recent results of ANNs in modelling small, large and complex systems under three categories, namely, 1) Networks, Structure Optimisation, Robustness and Stochasticity 2) Advances in Modelling Biological and Environmental Systems and 3) Advances in Modelling Social and Economic Systems. The book aims at serving undergraduates, postgraduates and researchers in ANN computational modelling. .

  7. Optimization modeling with spreadsheets

    CERN Document Server

    Baker, Kenneth R

    2015-01-01

    An accessible introduction to optimization analysis using spreadsheets Updated and revised, Optimization Modeling with Spreadsheets, Third Edition emphasizes model building skills in optimization analysis. By emphasizing both spreadsheet modeling and optimization tools in the freely available Microsoft® Office Excel® Solver, the book illustrates how to find solutions to real-world optimization problems without needing additional specialized software. The Third Edition includes many practical applications of optimization models as well as a systematic framework that il

  8. Model Checking Feature Interactions

    DEFF Research Database (Denmark)

    Le Guilly, Thibaut; Olsen, Petur; Pedersen, Thomas;

    2015-01-01

    This paper presents an offline approach to analyzing feature interactions in embedded systems. The approach consists of a systematic process to gather the necessary information about system components and their models. The model is first specified in terms of predicates, before being refined to t...... to timed automata. The consistency of the model is verified at different development stages, and the correct linkage between the predicates and their semantic model is checked. The approach is illustrated on a use case from home automation....

  9. GARCH Modelling of Cryptocurrencies

    Directory of Open Access Journals (Sweden)

    Jeffrey Chu

    2017-10-01

    Full Text Available With the exception of Bitcoin, there appears to be little or no literature on GARCH modelling of cryptocurrencies. This paper provides the first GARCH modelling of the seven most popular cryptocurrencies. Twelve GARCH models are fitted to each cryptocurrency, and their fits are assessed in terms of five criteria. Conclusions are drawn on the best fitting models, forecasts and acceptability of value at risk estimates.

  10. Modelling of Corrosion Cracks

    DEFF Research Database (Denmark)

    Thoft-Christensen, Palle

    Modelling of corrosion cracking of reinforced concrete structures is complicated as a great number of uncertain factors are involved. To get a reliable modelling a physical and mechanical understanding of the process behind corrosion in needed.......Modelling of corrosion cracking of reinforced concrete structures is complicated as a great number of uncertain factors are involved. To get a reliable modelling a physical and mechanical understanding of the process behind corrosion in needed....

  11. Modeling and Remodeling Writing

    Science.gov (United States)

    Hayes, John R.

    2012-01-01

    In Section 1 of this article, the author discusses the succession of models of adult writing that he and his colleagues have proposed from 1980 to the present. He notes the most important changes that differentiate earlier and later models and discusses reasons for the changes. In Section 2, he describes his recent efforts to model young…

  12. Climate models and scenarios

    Energy Technology Data Exchange (ETDEWEB)

    Fortelius, C.; Holopainen, E.; Kaurola, J.; Ruosteenoja, K.; Raeisaenen, J. [Helsinki Univ. (Finland). Dept. of Meteorology

    1996-12-31

    In recent years the modelling of interannual climate variability has been studied, the atmospheric energy and water cycles, and climate simulations with the ECHAM3 model. In addition, the climate simulations of several models have been compared with special emphasis in the area of northern Europe

  13. Crushed Salt Constitutive Model

    Energy Technology Data Exchange (ETDEWEB)

    Callahan, G.D.

    1999-02-01

    The constitutive model used to describe the deformation of crushed salt is presented in this report. Two mechanisms -- dislocation creep and grain boundary diffusional pressure solution -- are combined to form the basis for the constitutive model governing the deformation of crushed salt. The constitutive model is generalized to represent three-dimensional states of stress. Upon complete consolidation, the crushed-salt model reproduces the Multimechanism Deformation (M-D) model typically used for the Waste Isolation Pilot Plant (WIPP) host geological formation salt. New shear consolidation tests are combined with an existing database that includes hydrostatic consolidation and shear consolidation tests conducted on WIPP and southeastern New Mexico salt. Nonlinear least-squares model fitting to the database produced two sets of material parameter values for the model -- one for the shear consolidation tests and one for a combination of the shear and hydrostatic consolidation tests. Using the parameter values determined from the fitted database, the constitutive model is validated against constant strain-rate tests. Shaft seal problems are analyzed to demonstrate model-predicted consolidation of the shaft seal crushed-salt component. Based on the fitting statistics, the ability of the model to predict the test data, and the ability of the model to predict load paths and test data outside of the fitted database, the model appears to capture the creep consolidation behavior of crushed salt reasonably well.

  14. Modeling EERE Deployment Programs

    Energy Technology Data Exchange (ETDEWEB)

    Cort, K. A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hostick, D. J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Belzer, D. B. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Livingston, O. V. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2007-11-01

    This report compiles information and conclusions gathered as part of the “Modeling EERE Deployment Programs” project. The purpose of the project was to identify and characterize the modeling of deployment programs within the EERE Technology Development (TD) programs, address possible improvements to the modeling process, and note gaps in knowledge in which future research is needed.

  15. Modelling Vocabulary Loss

    Science.gov (United States)

    Meara, Paul

    2004-01-01

    This paper describes some simple simulation models of vocabulary attrition. The attrition process is modelled using a random autonomous Boolean network model, and some parallels with real attrition data are drawn. The paper argues that applying a complex systems approach to attrition can provide some important insights, which suggest that real…

  16. Flexible survival regression modelling

    DEFF Research Database (Denmark)

    Cortese, Giuliana; Scheike, Thomas H; Martinussen, Torben

    2009-01-01

    Regression analysis of survival data, and more generally event history data, is typically based on Cox's regression model. We here review some recent methodology, focusing on the limitations of Cox's regression model. The key limitation is that the model is not well suited to represent time-varyi...

  17. Scalability of human models

    NARCIS (Netherlands)

    Rodarius, C.; Rooij, L. van; Lange, R. de

    2007-01-01

    The objective of this work was to create a scalable human occupant model that allows adaptation of human models with respect to size, weight and several mechanical parameters. Therefore, for the first time two scalable facet human models were developed in MADYMO. First, a scalable human male was

  18. Modeling typical performance measures

    NARCIS (Netherlands)

    Weekers, Anke Martine

    2009-01-01

    In the educational, employment, and clinical context, attitude and personality inventories are used to measure typical performance traits. Statistical models are applied to obtain latent trait estimates. Often the same statistical models as the models used in maximum performance measurement are appl

  19. Model-based geostatistics

    CERN Document Server

    Diggle, Peter J

    2007-01-01

    Model-based geostatistics refers to the application of general statistical principles of modeling and inference to geostatistical problems. This volume provides a treatment of model-based geostatistics and emphasizes on statistical methods and applications. It also features analyses of datasets from a range of scientific contexts.

  20. Zephyr - the prediction models

    DEFF Research Database (Denmark)

    Nielsen, Torben Skov; Madsen, Henrik; Nielsen, Henrik Aalborg

    2001-01-01

    This paper briefly describes new models and methods for predicationg the wind power output from wind farms. The system is being developed in a project which has the research organization Risø and the department of Informatics and Mathematical Modelling (IMM) as the modelling team and all the Dani...

  1. Model Breaking Points Conceptualized

    Science.gov (United States)

    Vig, Rozy; Murray, Eileen; Star, Jon R.

    2014-01-01

    Current curriculum initiatives (e.g., National Governors Association Center for Best Practices and Council of Chief State School Officers 2010) advocate that models be used in the mathematics classroom. However, despite their apparent promise, there comes a point when models break, a point in the mathematical problem space where the model cannot,…

  2. Generalized Poisson sigma models

    CERN Document Server

    Batalin, I; Batalin, Igor; Marnelius, Robert

    2001-01-01

    A general master action in terms of superfields is given which generates generalized Poisson sigma models by means of a natural ghost number prescription. The simplest representation is the sigma model considered by Cattaneo and Felder. For Dirac brackets considerably more general models are generated.

  3. Modern Media Education Models

    Science.gov (United States)

    Fedorov, Alexander

    2011-01-01

    The author supposed that media education models can be divided into the following groups: (1) educational-information models (the study of the theory, history, language of media culture, etc.), based on the cultural, aesthetic, semiotic, socio-cultural theories of media education; (2) educational-ethical models (the study of moral, religions,…

  4. Models for Products

    Science.gov (United States)

    Speiser, Bob; Walter, Chuck

    2011-01-01

    This paper explores how models can support productive thinking. For us a model is a "thing", a tool to help make sense of something. We restrict attention to specific models for whole-number multiplication, hence the wording of the title. They support evolving thinking in large measure through the ways their users redesign them. They assume new…

  5. Genome-Scale Models

    DEFF Research Database (Denmark)

    Bergdahl, Basti; Sonnenschein, Nikolaus; Machado, Daniel

    2016-01-01

    An introduction to genome-scale models, how to build and use them, will be given in this chapter. Genome-scale models have become an important part of systems biology and metabolic engineering, and are increasingly used in research, both in academica and in industry, both for modeling chemical pr...

  6. Rock Properties Model

    Energy Technology Data Exchange (ETDEWEB)

    C. Lum

    2004-09-16

    The purpose of this model report is to document the Rock Properties Model version 3.1 with regard to input data, model methods, assumptions, uncertainties and limitations of model results, and qualification status of the model. The report also documents the differences between the current and previous versions and validation of the model. The rock properties model provides mean matrix and lithophysae porosity, and the cross-correlated mean bulk density as direct input to the ''Saturated Zone Flow and Transport Model Abstraction'', MDL-NBS-HS-000021, REV 02 (BSC 2004 [DIRS 170042]). The constraints, caveats, and limitations associated with this model are discussed in Section 6.6 and 8.2. Model validation accomplished by corroboration with data not cited as direct input is discussed in Section 7. The revision of this model report was performed as part of activities being conducted under the ''Technical Work Plan for: The Integrated Site Model, Revision 05'' (BSC 2004 [DIRS 169635]). The purpose of this revision is to bring the report up to current procedural requirements and address the Regulatory Integration Team evaluation comments. The work plan describes the scope, objectives, tasks, methodology, and procedures for this process.

  7. Deep Stochastic Radar Models

    OpenAIRE

    Wheeler, Tim Allan; Holder, Martin; Winner, Hermann; Kochenderfer, Mykel

    2017-01-01

    Accurate simulation and validation of advanced driver assistance systems requires accurate sensor models. Modeling automotive radar is complicated by effects such as multipath reflections, interference, reflective surfaces, discrete cells, and attenuation. Detailed radar simulations based on physical principles exist but are computationally intractable for realistic automotive scenes. This paper describes a methodology for the construction of stochastic automotive radar models based on deep l...

  8. Bioeconomic and market models

    Science.gov (United States)

    Richard Haynes; Darius Adams; Peter Ince; John Mills; Ralph Alig

    2006-01-01

    The United States has a century of experience with the development of models that describe markets for forest products and trends in resource conditions. In the last four decades, increasing rigor in policy debates has stimulated the development of models to support policy analysis. Increasingly, research has evolved (often relying on computer-based models) to increase...

  9. Model Breaking Points Conceptualized

    Science.gov (United States)

    Vig, Rozy; Murray, Eileen; Star, Jon R.

    2014-01-01

    Current curriculum initiatives (e.g., National Governors Association Center for Best Practices and Council of Chief State School Officers 2010) advocate that models be used in the mathematics classroom. However, despite their apparent promise, there comes a point when models break, a point in the mathematical problem space where the model cannot,…

  10. A Model Performance

    Science.gov (United States)

    Thornton, Bradley D.; Smalley, Robert A.

    2008-01-01

    Building information modeling (BIM) uses three-dimensional modeling concepts, information technology and interoperable software to design, construct and operate a facility. However, BIM can be more than a tool for virtual modeling--it can provide schools with a 3-D walkthrough of a project while it still is on the electronic drawing board. BIM can…

  11. Model Rockets and Microchips.

    Science.gov (United States)

    Fitzsimmons, Charles P.

    1986-01-01

    Points out the instructional applications and program possibilities of a unit on model rocketry. Describes the ways that microcomputers can assist in model rocket design and in problem calculations. Provides a descriptive listing of model rocket software for the Apple II microcomputer. (ML)

  12. Dynamic term structure models

    DEFF Research Database (Denmark)

    Andreasen, Martin Møller; Meldrum, Andrew

    This paper studies whether dynamic term structure models for US nominal bond yields should enforce the zero lower bound by a quadratic policy rate or a shadow rate specification. We address the question by estimating quadratic term structure models (QTSMs) and shadow rate models with at most four...

  13. Modelling: Nature and Use

    DEFF Research Database (Denmark)

    2011-01-01

    Engineering of products and processes is increasingly “model-centric”. Models in their multitudinous forms are ubiquitous, being heavily used for a range of decision making activities across all life cycle phases. This chapter gives an overview of what is a model, the principal activities in the ...

  14. Simplicial chiral models

    CERN Document Server

    Rossi, P; Rossi, Paolo; Tan, Chung I

    1995-01-01

    Principal chiral models on a d-1 dimensional simplex are introduced and studied analytically in the large N limit. The d = 0 , 2, 4 and \\infty models are explicitly solved. Relationship with standard lattice models and with few-matrix systems in the double scaling limit are discussed.

  15. Thermodynamic and Calorimetric Study of Acetylsalicylic Acid (Aspirin and Ibuprofen

    Directory of Open Access Journals (Sweden)

    Juan Carlos Moreno-Piraján

    2011-01-01

    Full Text Available Enthalpies of solution and dilution of aqueous solutions of sodium acetylsalicylic acid salt and ibuprofen salt were measured with an isoperibolic calorimeter at 293.15 K, 298.15 K, 303.15 K, 308.15 K and 318.15 K. The concentration of the electrolyte was restricted to the solubility of the salt at various temperatures and did not exceed 0.035–0.057 mol kg-1, depending on the temperature studied. The Virial coefficients were derived from Pitzer's model and the excess thermodynamic functions of both the solution and the components of the solution were calculated. An analysis of the thermodynamic characteristics of the solution in terms of concentration and temperature interval was carried out and discussed. Additionally, an analysis was performed by differential scanning calorimetry (DSC.

  16. JNC thermodynamic database for performance assessment of high-level radioactive waste disposal system

    Energy Technology Data Exchange (ETDEWEB)

    Yui, Mikazu; Azuma, Jiro; Shibata, Masahiro [Japan Nuclear Cycle Development Inst., Tokai Works, Waste Isolation Research Division, Tokai, Ibaraki (Japan)

    1999-11-01

    This report is a summary of status, frozen datasets, and future tasks of the JNC (Japan Nuclear Cycle Development Institute) thermodynamic database (JNC-TDB) for assessing performance of high-level radioactive waste in geological environments. The JNC-TDB development was carried out after the first progress report on geological disposal research in Japan (H-3). In the development, thermodynamic data (equilibrium constants at 25degC, I=0) for important radioactive elements were selected/determined based on original experimental data using different models (e.g., SIT, Pitzer). As a result, the reliability and traceability of the data for most of the important elements were improved over those of the PNC-TDB used in H-3 report. For detailed information of data analysis and selections for each element, see the JNC technical reports listed in this document. (author)

  17. Modeling agriculture in the Community Land Model

    Directory of Open Access Journals (Sweden)

    B. Drewniak

    2013-04-01

    Full Text Available The potential impact of climate change on agriculture is uncertain. In addition, agriculture could influence above- and below-ground carbon storage. Development of models that represent agriculture is necessary to address these impacts. We have developed an approach to integrate agriculture representations for three crop types – maize, soybean, and spring wheat – into the coupled carbon–nitrogen version of the Community Land Model (CLM, to help address these questions. Here we present the new model, CLM-Crop, validated against observations from two AmeriFlux sites in the United States, planted with maize and soybean. Seasonal carbon fluxes compared well with field measurements for soybean, but not as well for maize. CLM-Crop yields were comparable with observations in countries such as the United States, Argentina, and China, although the generality of the crop model and its lack of technology and irrigation made direct comparison difficult. CLM-Crop was compared against the standard CLM3.5, which simulates crops as grass. The comparison showed improvement in gross primary productivity in regions where crops are the dominant vegetation cover. Crop yields and productivity were negatively correlated with temperature and positively correlated with precipitation, in agreement with other modeling studies. In case studies with the new crop model looking at impacts of residue management and planting date on crop yield, we found that increased residue returned to the litter pool increased crop yield, while reduced residue returns resulted in yield decreases. Using climate controls to signal planting date caused different responses in different crops. Maize and soybean had opposite reactions: when low temperature threshold resulted in early planting, maize responded with a loss of yield, but soybean yields increased. Our improvements in CLM demonstrate a new capability in the model – simulating agriculture in a realistic way, complete with

  18. Mechanics of materials model

    Science.gov (United States)

    Meister, Jeffrey P.

    1987-01-01

    The Mechanics of Materials Model (MOMM) is a three-dimensional inelastic structural analysis code for use as an early design stage tool for hot section components. MOMM is a stiffness method finite element code that uses a network of beams to characterize component behavior. The MOMM contains three material models to account for inelastic material behavior. These include the simplified material model, which assumes a bilinear stress-strain response; the state-of-the-art model, which utilizes the classical elastic-plastic-creep strain decomposition; and Walker's viscoplastic model, which accounts for the interaction between creep and plasticity that occurs under cyclic loading conditions.

  19. Integrated ELM modelling

    Energy Technology Data Exchange (ETDEWEB)

    Loennroth, J.S.; Kiviniemi, T. [Association EURATOM-Tekes, Helsinki University of Technology, P. O. Box 4100, 02015 TKK (Finland); Bateman, G.; Kritz, A. [Lehigh University, Bethlehem, PA (United States); Becoulet, M.; Figarella, C.; Garbet, X.; Huysmans, G. [Association Euratom-CEA, CEA Cadarache (France); Beyer, P. [University of Marseille (France); Corrigan, G.; Fundamenski, W. [UKAEA Fusion Association, Culham Science Centre (United Kingdom); Garcia, O.E.; Naulin, V. [Association Euratom-Risoe National Laboratory, Roskilde (Denmark); Janeschitz, G. [Forschungszentrum Karlsruhe (Germany); Johnson, T. [Association Euratom-VR, Royal Institute of Technology, Stockholm (Sweden); Kuhn, S. [Association Euratom-OeAW, University of Innsbruck (Austria); Loarte, A. [EFDA Close Support Unit, Garching (Germany); Nave, F. [Association Euratom-IST, Centro de Fusao Nuclear, Lisbon (Portugal); Onjun, T. [Sirindhorn International Institute of Technology (Thailand); Pacher, G.W. [Hydro Quebec (Canada); Pacher, H.D.; Pankin, A.; Parail, V.; Pitts, R.; Saibene, G.; Snyder, P.; Spence, J.; Tskhakaya, D.; Wilson, H.

    2006-09-15

    This paper presents a short overview of current trends and progress in integrated ELM modelling. First, the concept of integrated ELM modelling is introduced, various interpretations of it are given and the need for it is discussed. Then follows an overview of different techniques and methods used in integrated ELM modelling presented roughly according to physics approached in use and in order of increasing complexity. The paper concludes with a short discussion of open issues and future modelling requirements within the field of integrated ELM modelling. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. CRAC2 model description

    Energy Technology Data Exchange (ETDEWEB)

    Ritchie, L.T.; Alpert, D.J.; Burke, R.P.; Johnson, J.D.; Ostmeyer, R.M.; Aldrich, D.C.; Blond, R.M.

    1984-03-01

    The CRAC2 computer code is a revised version of CRAC (Calculation of Reactor Accident Consequences) which was developed for the Reactor Safety Study. This document provides an overview of the CRAC2 code and a description of each of the models used. Significant improvements incorporated into CRAC2 include an improved weather sequence sampling technique, a new evacuation model, and new output capabilities. In addition, refinements have been made to the atmospheric transport and deposition model. Details of the modeling differences between CRAC2 and CRAC are emphasized in the model descriptions.

  1. Validated dynamic flow model

    DEFF Research Database (Denmark)

    Knudsen, Torben

    2011-01-01

    The purpose with this deliverable 2.5 is to use fresh experimental data for validation and selection of a flow model to be used for control design in WP3-4. Initially the idea was to investigate the models developed in WP2. However, in the project it was agreed to include and focus on a additive...... model turns out not to be useful for prediction of the flow. Moreover, standard Box Jenkins model structures and multiple output auto regressive models proves to be superior as they can give useful predictions of the flow....

  2. UZ Colloid Transport Model

    Energy Technology Data Exchange (ETDEWEB)

    M. McGraw

    2000-04-13

    The UZ Colloid Transport model development plan states that the objective of this Analysis/Model Report (AMR) is to document the development of a model for simulating unsaturated colloid transport. This objective includes the following: (1) use of a process level model to evaluate the potential mechanisms for colloid transport at Yucca Mountain; (2) Provide ranges of parameters for significant colloid transport processes to Performance Assessment (PA) for the unsaturated zone (UZ); (3) Provide a basis for development of an abstracted model for use in PA calculations.

  3. Auxiliary Deep Generative Models

    DEFF Research Database (Denmark)

    Maaløe, Lars; Sønderby, Casper Kaae; Sønderby, Søren Kaae;

    2016-01-01

    Deep generative models parameterized by neural networks have recently achieved state-of-the-art performance in unsupervised and semi-supervised learning. We extend deep generative models with auxiliary variables which improves the variational approximation. The auxiliary variables leave...... the generative model unchanged but make the variational distribution more expressive. Inspired by the structure of the auxiliary variable we also propose a model with two stochastic layers and skip connections. Our findings suggest that more expressive and properly specified deep generative models converge...

  4. Transgenesis for pig models

    Science.gov (United States)

    Yum, Soo-Young; Yoon, Ki-Young; Lee, Choong-Il; Lee, Byeong-Chun

    2016-01-01

    Animal models, particularly pigs, have come to play an important role in translational biomedical research. There have been many pig models with genetically modifications via somatic cell nuclear transfer (SCNT). However, because most transgenic pigs have been produced by random integration to date, the necessity for more exact gene-mutated models using recombinase based conditional gene expression like mice has been raised. Currently, advanced genome-editing technologies enable us to generate specific gene-deleted and -inserted pig models. In the future, the development of pig models with gene editing technologies could be a valuable resource for biomedical research. PMID:27030199

  5. Process modeling style

    CERN Document Server

    Long, John

    2014-01-01

    Process Modeling Style focuses on other aspects of process modeling beyond notation that are very important to practitioners. Many people who model processes focus on the specific notation used to create their drawings. While that is important, there are many other aspects to modeling, such as naming, creating identifiers, descriptions, interfaces, patterns, and creating useful process documentation. Experience author John Long focuses on those non-notational aspects of modeling, which practitioners will find invaluable. Gives solid advice for creating roles, work produ

  6. Modeling Epidemic Network Failures

    DEFF Research Database (Denmark)

    Ruepp, Sarah Renée; Fagertun, Anna Manolova

    2013-01-01

    the SID model’s behavior and impact on the network performance, as well as the severity of the infection spreading. The simulations are carried out in OPNET Modeler. The model provides an important input to epidemic connection recovery mechanisms, and can due to its flexibility and versatility be used......This paper presents the implementation of a failure propagation model for transport networks when multiple failures occur resulting in an epidemic. We model the Susceptible Infected Disabled (SID) epidemic model and validate it by comparing it to analytical solutions. Furthermore, we evaluate...

  7. Modeling Epidemic Network Failures

    DEFF Research Database (Denmark)

    Ruepp, Sarah Renée; Fagertun, Anna Manolova

    2013-01-01

    This paper presents the implementation of a failure propagation model for transport networks when multiple failures occur resulting in an epidemic. We model the Susceptible Infected Disabled (SID) epidemic model and validate it by comparing it to analytical solutions. Furthermore, we evaluate...... the SID model’s behavior and impact on the network performance, as well as the severity of the infection spreading. The simulations are carried out in OPNET Modeler. The model provides an important input to epidemic connection recovery mechanisms, and can due to its flexibility and versatility be used...... to evaluate multiple epidemic scenarios in various network types....

  8. Models of Goldstone gauginos

    Science.gov (United States)

    Alves, Daniele S. M.; Galloway, Jamison; McCullough, Matthew; Weiner, Neal

    2016-04-01

    Models with Dirac gauginos are appealing scenarios for physics beyond the Standard Model. They have smaller radiative corrections to scalar soft masses, a suppression of certain supersymmetry (SUSY) production processes at the LHC, and ameliorated flavor constraints. Unfortunately, they are generically plagued by tachyons charged under the Standard Model, and attempts to eliminate such states typically spoil the positive features. The recently proposed "Goldstone gaugino" mechanism provides a simple realization of Dirac gauginos that is automatically free of dangerous tachyonic states. We provide details on this mechanism and explore models for its origin. In particular, we find SUSY QCD models that realize this idea simply and discuss scenarios for unification.

  9. 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.)

  10. Reconstruction of inflation models

    Energy Technology Data Exchange (ETDEWEB)

    Myrzakulov, Ratbay; Sebastiani, Lorenzo [Eurasian National University, Department of General and Theoretical Physics and Eurasian Center for Theoretical Physics, Astana (Kazakhstan); Zerbini, Sergio [Universita di Trento, Dipartimento di Fisica, Trento (Italy); TIFPA, Istituto Nazionale di Fisica Nucleare, Trento (Italy)

    2015-05-15

    In this paper, we reconstruct viable inflationary models by starting from spectral index and tensor-to-scalar ratio from Planck observations. We analyze three different kinds of models: scalar field theories, fluid cosmology, and f(R)-modified gravity. We recover the well-known R{sup 2} inflation in Jordan-frame and Einstein-frame representation, the massive scalar inflaton models and two models of inhomogeneous fluid. A model of R{sup 2} correction to Einstein's gravity plus a ''cosmological constant'' with an exact solution for early-time acceleration is reconstructed. (orig.)

  11. Mathematical modelling techniques

    CERN Document Server

    Aris, Rutherford

    1995-01-01

    ""Engaging, elegantly written."" - Applied Mathematical ModellingMathematical modelling is a highly useful methodology designed to enable mathematicians, physicists and other scientists to formulate equations from a given nonmathematical situation. In this elegantly written volume, a distinguished theoretical chemist and engineer sets down helpful rules not only for setting up models but also for solving the mathematical problems they pose and for evaluating models.The author begins with a discussion of the term ""model,"" followed by clearly presented examples of the different types of mode

  12. Controlling Modelling Artifacts

    DEFF Research Database (Denmark)

    Smith, Michael James Andrew; Nielson, Flemming; Nielson, Hanne Riis

    2011-01-01

    as the high-level model, so that they can be directly compared. There are two key ideas in our approach — a temporal abstraction, where we only look at the state of the system at certain observable points in time, and a spatial abstraction, where we project onto a smaller state space that summarises...... artifacts that were inadvertently introduced. In this paper, we propose a novel methodology to reason about modelling artifacts, given a detailed model and a highlevel (more abstract) model of the same system. By a series of automated abstraction steps, we lift the detailed model to the same state space...

  13. TEAMS Model Analyzer

    Science.gov (United States)

    Tijidjian, Raffi P.

    2010-01-01

    The TEAMS model analyzer is a supporting tool developed to work with models created with TEAMS (Testability, Engineering, and Maintenance System), which was developed by QSI. In an effort to reduce the time spent in the manual process that each TEAMS modeler must perform in the preparation of reporting for model reviews, a new tool has been developed as an aid to models developed in TEAMS. The software allows for the viewing, reporting, and checking of TEAMS models that are checked into the TEAMS model database. The software allows the user to selectively model in a hierarchical tree outline view that displays the components, failure modes, and ports. The reporting features allow the user to quickly gather statistics about the model, and generate an input/output report pertaining to all of the components. Rules can be automatically validated against the model, with a report generated containing resulting inconsistencies. In addition to reducing manual effort, this software also provides an automated process framework for the Verification and Validation (V&V) effort that will follow development of these models. The aid of such an automated tool would have a significant impact on the V&V process.

  14. Models of the universe

    Science.gov (United States)

    Fischer, Arthur E.

    1996-01-01

    In this paper a theory of models of the universe is proposed. We refer to such models ascosmological models, where a cosmological model is defined as an Einstein-inextendible Einstein spacetime. A cosmological model isabsolute if it is a Lorentz-inextendible Einstein spacetime,predictive if it is globally hyperbolic, andnon-predictive if it is nonglobally-hyperbolic. We discuss several features of these models in the study of cosmology. As an example, any compact Einstein spacetime is always a non-predictive absolute cosmological model, whereas a noncompact complete Einstein spacetime is an absolute cosmological model which may be either predictive or non-predictive. We discuss the important role played by maximal Einstein spacetimes. In particular, we examine the possible proper Lorentz-extensions of such spacetimes, and show that a spatially compact maximal Einstein spacetime is exclusively either a predictive cosmological model or a proper sub-spacetime of a non-predictive cosmological model. Provided that the Strong Cosmic Censorship conjecture is true, a generic spatially compact maximal Einstein spacetime must be a predictive cosmological model. It isconjectured that the Strong Cosmic Censorship conjecture isnot true, and converting a vice to a virtue it is argued that the failure of the Strong Cosmic Censorship conjecture would point to what may be general relativity's greatest prediction of all, namely,that general relativity predicts that general relativity cannot predict the entire history of the universe.

  15. Modelling structured data with Probabilistic Graphical Models

    Science.gov (United States)

    Forbes, F.

    2016-05-01

    Most clustering and classification methods are based on the assumption that the objects to be clustered are independent. However, in more and more modern applications, data are structured in a way that makes this assumption not realistic and potentially misleading. A typical example that can be viewed as a clustering task is image segmentation where the objects are the pixels on a regular grid and depend on neighbouring pixels on this grid. Also, when data are geographically located, it is of interest to cluster data with an underlying dependence structure accounting for some spatial localisation. These spatial interactions can be naturally encoded via a graph not necessarily regular as a grid. Data sets can then be modelled via Markov random fields and mixture models (e.g. the so-called MRF and Hidden MRF). More generally, probabilistic graphical models are tools that can be used to represent and manipulate data in a structured way while modeling uncertainty. This chapter introduces the basic concepts. The two main classes of probabilistic graphical models are considered: Bayesian networks and Markov networks. The key concept of conditional independence and its link to Markov properties is presented. The main problems that can be solved with such tools are described. Some illustrations are given associated with some practical work.

  16. Modeling of ultrasound transducers

    DEFF Research Database (Denmark)

    Bæk, David

    deviation of 5.5 % to 11.0 %. Finite element modeling of piezoceramics in combination with Field II is addressed and reveals the influence of restricting the modeling of transducers to the one-dimensional case. An investigation on modeling capacitive micromachined ultrasonic transducers (CMUT)s with Field......This Ph.D. dissertation addresses ultrasound transducer modeling for medical ultrasound imaging and combines the modeling with the ultrasound simulation program Field II. The project firstly presents two new models for spatial impulse responses (SIR)s to a rectangular elevation focused transducer...... II is addressed. It is shown how a single circular CMUT cell can be well approximated with a simple square transducer encapsulating the cell, and how this influence the modeling of full array elements. An optimal cell discretization with Field II’s mathematical elements is addressed as well...

  17. Making business models

    DEFF Research Database (Denmark)

    Gudiksen, Sune Klok; Poulsen, Søren Bolvig; Buur, Jacob

    2014-01-01

    Well-established companies are currently struggling to secure profits due to the pressure from new players' business models as they take advantage of communication technology and new business-model configurations. Because of this, the business model research field flourishes currently; however......, the modelling approaches proposed still rely on linear, rational conceptions and causal reasoning. Through six business cases we argue that participatory design has a role to play, and indeed, can lead the way into another approach to business modelling, which we call business model making. The paper...... illustrates how the application of participatory business model design toolsets can open up discussions on alternative scenarios through improvisation, mock-up making and design game playing, before qualitative judgment on the most promising scenario is carried out....

  18. Foam process models.

    Energy Technology Data Exchange (ETDEWEB)

    Moffat, Harry K.; Noble, David R.; Baer, Thomas A. (Procter & Gamble Co., West Chester, OH); Adolf, Douglas Brian; Rao, Rekha Ranjana; Mondy, Lisa Ann

    2008-09-01

    In this report, we summarize our work on developing a production level foam processing computational model suitable for predicting the self-expansion of foam in complex geometries. The model is based on a finite element representation of the equations of motion, with the movement of the free surface represented using the level set method, and has been implemented in SIERRA/ARIA. An empirically based time- and temperature-dependent density model is used to encapsulate the complex physics of foam nucleation and growth in a numerically tractable model. The change in density with time is at the heart of the foam self-expansion as it creates the motion of the foam. This continuum-level model uses an homogenized description of foam, which does not include the gas explicitly. Results from the model are compared to temperature-instrumented flow visualization experiments giving the location of the foam front as a function of time for our EFAR model system.

  19. Programming Models in HPC

    Energy Technology Data Exchange (ETDEWEB)

    Shipman, Galen M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-06-13

    These are the slides for a presentation on programming models in HPC, at the Los Alamos National Laboratory's Parallel Computing Summer School. The following topics are covered: Flynn's Taxonomy of computer architectures; single instruction single data; single instruction multiple data; multiple instruction multiple data; address space organization; definition of Trinity (Intel Xeon-Phi is a MIMD architecture); single program multiple data; multiple program multiple data; ExMatEx workflow overview; definition of a programming model, programming languages, runtime systems; programming model and environments; MPI (Message Passing Interface); OpenMP; Kokkos (Performance Portable Thread-Parallel Programming Model); Kokkos abstractions, patterns, policies, and spaces; RAJA, a systematic approach to node-level portability and tuning; overview of the Legion Programming Model; mapping tasks and data to hardware resources; interoperability: supporting task-level models; Legion S3D execution and performance details; workflow, integration of external resources into the programming model.

  20. MODERN MEDIA EDUCATION MODELS

    Directory of Open Access Journals (Sweden)

    Alexander Fedorov

    2011-03-01

    Full Text Available The author supposed that media education models can be divided into the following groups:- educational-information models (the study of the theory, history, language of media culture, etc., based on the cultural, aesthetic, semiotic, socio-cultural theories of media education;- educational-ethical models (the study of moral, religions, philosophical problems relying on the ethic, religious, ideological, ecological, protectionist theories of media education;- pragmatic models (practical media technology training, based on the uses and gratifications and ‘practical’ theories of media education;- aesthetical models (aimed above all at the development of the artistic taste and enriching the skills of analysis of the best media culture examples. Relies on the aesthetical (art and cultural studies theory; - socio-cultural models (socio-cultural development of a creative personality as to the perception, imagination, visual memory, interpretation analysis, autonomic critical thinking, relying on the cultural studies, semiotic, ethic models of media education.