WorldWideScience

Sample records for simulating property exchange

  1. Monte Carlo Simulation Of The Portfolio-Balance Model Of Exchange Rates: Finite Sample Properties Of The GMM Estimator

    OpenAIRE

    Hong-Ghi Min

    2011-01-01

    Using Monte Carlo simulation of the Portfolio-balance model of the exchange rates, we report finite sample properties of the GMM estimator for testing over-identifying restrictions in the simultaneous equations model. F-form of Sargans statistic performs better than its chi-squared form while Hansens GMM statistic has the smallest bias.

  2. Kinetics from Replica Exchange Molecular Dynamics Simulations.

    Science.gov (United States)

    Stelzl, Lukas S; Hummer, Gerhard

    2017-08-08

    Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

  3. 3D numerical simulation of fluid–solid coupled heat transfer with variable property in a LBE-helium heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Fei, E-mail: chenfei@iet.cn [Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Road, Beijing 100190 (China); North China University of Water Resources and Electric Power, 36 Beihuan Road, Zhengzhou, Henan 450011 (China); Cai, Jun, E-mail: caijun@iet.cn [Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Road, Beijing 100190 (China); Li, Xunfeng, E-mail: lixunfeng@iet.cn [Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Road, Beijing 100190 (China); Huai, Xiulan, E-mail: hxl@iet.cn [Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Road, Beijing 100190 (China); Wang, Yongwei, E-mail: wangyongwei@iet.cn [Institute of Engineering Thermophysics, Chinese Academy of Sciences, 11 Beisihuanxi Road, Beijing 100190 (China)

    2014-07-01

    Highlights: • Heat transfer in heat exchanger can be improved by increasing helium's flow rate. • The outlet temperature of helium decreases with increasing helium's flow rate. • Balance is necessary between good heat transfer and high helium outlet temperature. - Abstract: LBE-helium experimental loop of ADS (LELA) and LBE-helium heat exchanger have been designed and constructed with the supporting of the “ADS Transmutation System” project of Chinese Academy of Sciences. In order to investigate the flow and heat transfer characteristics between LBE and helium, 3D numerical simulation of fluid–solid coupled heat transfer with variable property in the LBE-helium heat exchanger is conducted in the present study. The effects of mass-flow-rates of helium and LBE in the shell-side and tube-side on the heat transfer performance are addressed. It is found that the heat transfer performance can be significantly improved by increasing helium mass-flow-rate in the shell-side. In order to easily and quickly obtain the outlet temperatures of helium and LBE, a concept of modified effectiveness is introduced and correlated as the function of tube-side to shell-side heat capacity rate ratio. The results show that the outlet temperature of helium decreases with increasing helium mass-flow-rate. Therefore, considering the utilization of high-temperature helium in the future, for example power generation, there should be a tradeoff between good heat transfer performance and high outlet helium temperature when confirming helium mass-flow-rate.

  4. Electrochemical Behavior and Hydrophobic Properties of CrN and CrNiN Coatings in Simulated Proton Exchange Membrane Fuel Cell Environment

    Directory of Open Access Journals (Sweden)

    JIN Jie

    2016-10-01

    Full Text Available The CrN and CrNiN coatings were prepared on the surface of 304 stainless steel by closed field unbalanced magnetron sputtering.X ray diffraction and field emission scanning electron microscopy were used to characterize the structure and morphology of the coatings.The electrochemical corrosion properties under the simulated proton exchange membrane fuel cell(PEMFC environment, interfacial contact resistance and hydrophobic properties of the two kinds of different coatings were investigated by electrochemical methods,contact resistance test and hydrophobic test,respectively.The results indicate that CrN coating mainly consists of CrN and Cr2N phase,CrN and Cr2N phases in the CrNiN coating are less compared to CrN film, and Ni exist as element in CrNiN coating; dynamic polarization tests show the coating is of better corrosion resistance,whereas the corrosion resistance of CrNiN coating is worse than that of CrN coating,constant potential polarization test shows the corrosion current density of CrN and CrNiN coatings are equivalent; CrN and CrNiN coatings significantly reduce the interfacial contact resistance of the 304 stainless steel,among which CrN coating has the smallest contact resistance; and CrNiN coating which has better hydrophobicity than that of CrN coating is more beneficial for the water management in proton exchange membrane fuel cell.

  5. Modelling and simulation of a heat exchanger

    Science.gov (United States)

    Xia, Lei; Deabreu-Garcia, J. Alex; Hartley, Tom T.

    1991-01-01

    Two models for two different control systems are developed for a parallel heat exchanger. First by spatially lumping a heat exchanger model, a good approximate model which has a high system order is produced. Model reduction techniques are applied to these to obtain low order models that are suitable for dynamic analysis and control design. The simulation method is discussed to ensure a valid simulation result.

  6. Motion simulator with exchangeable unit

    NARCIS (Netherlands)

    Mulder, J.A.; Beukers, A.; Baarspul, M.; Van Tooren, M.J.; De Winter, S.E.E.

    2001-01-01

    A motion simulator provided with a movable housing, preferably carried by a number of length-adjustable legs, in which housing projection means are arranged for visual information supply, while in the housing a control environment of a motion apparatus to be simulated is situated, the control

  7. Ion-exchange properties of natural mordenite

    International Nuclear Information System (INIS)

    Chelishchev, N.F.; Volodin, V.F.

    1977-01-01

    Ion exchange properties are studied of natural mordenite Si(Al=4.75) exhibiting adequate mechanical characteristics and sufficient resistance to high temperature acids. Consideration is given to the pattern of exchange ions distribution among mordenite and chloride solutions of K, Cs, Rb, Sr. Mordenite shows sharp selectivity towards large alkali metal cations, particularly Cs + . In these processes the exchange isotherms are characterized by the constant selectivity towards a counterion. For the Sr 2+ -2Na + exchange the isotherm shows a change of selectivity after a definite counterion concentration has been reached in the solution. Correlation between the exchange thermodynamic constants makes it possible to propose the following range of mordenite selectivity towards the cations under study: Cs>Rb>K>Na>Sr

  8. Properties of Foreign Exchange Risk Premiums

    DEFF Research Database (Denmark)

    Sarno, Lucio; Schneider, Paul; Wagner, Christian

    2012-01-01

    We study the properties of foreign exchange risk premiums that can explain the forward bias puzzle, defined as the tendency of high-interest rate currencies to appreciate rather than depreciate. These risk premiums arise endogenously from the no-arbitrage condition relating the term structure of ...... and are closely related to global risk aversion, the business cycle, and traditional exchange rate fundamentals.......We study the properties of foreign exchange risk premiums that can explain the forward bias puzzle, defined as the tendency of high-interest rate currencies to appreciate rather than depreciate. These risk premiums arise endogenously from the no-arbitrage condition relating the term structure...... of interest rates and exchange rates. Estimating affine (multi-currency) term structure models reveals a noticeable tradeoff between matching depreciation rates and accuracy in pricing bonds. Risk premiums implied by our global affine model generate unbiased predictions for currency excess returns...

  9. Scaling properties of foreign exchange volatility

    NARCIS (Netherlands)

    Gençay, R.; Selçuk, F.; Whitcher, B.

    2001-01-01

    In this paper, we investigate the scaling properties of foreign exchange volatility. Our methodology is based on a wavelet multi-scaling approach which decomposes the variance of a time series and the covariance between two time series on a scale by scale basis through the application of a discrete

  10. Effects of force fields on the conformational and dynamic properties of amyloid β(1-40) dimer explored by replica exchange molecular dynamics simulations.

    Science.gov (United States)

    Watts, Charles R; Gregory, Andrew; Frisbie, Cole; Lovas, Sándor

    2018-03-01

    The conformational space and structural ensembles of amyloid beta (Aβ) peptides and their oligomers in solution are inherently disordered and proven to be challenging to study. Optimum force field selection for molecular dynamics (MD) simulations and the biophysical relevance of results are still unknown. We compared the conformational space of the Aβ(1-40) dimers by 300 ns replica exchange MD simulations at physiological temperature (310 K) using: the AMBER-ff99sb-ILDN, AMBER-ff99sb*-ILDN, AMBER-ff99sb-NMR, and CHARMM22* force fields. Statistical comparisons of simulation results to experimental data and previously published simulations utilizing the CHARMM22* and CHARMM36 force fields were performed. All force fields yield sampled ensembles of conformations with collision cross sectional areas for the dimer that are statistically significantly larger than experimental results. All force fields, with the exception of AMBER-ff99sb-ILDN (8.8 ± 6.4%) and CHARMM36 (2.7 ± 4.2%), tend to overestimate the α-helical content compared to experimental CD (5.3 ± 5.2%). Using the AMBER-ff99sb-NMR force field resulted in the greatest degree of variance (41.3 ± 12.9%). Except for the AMBER-ff99sb-NMR force field, the others tended to under estimate the expected amount of β-sheet and over estimate the amount of turn/bend/random coil conformations. All force fields, with the exception AMBER-ff99sb-NMR, reproduce a theoretically expected β-sheet-turn-β-sheet conformational motif, however, only the CHARMM22* and CHARMM36 force fields yield results compatible with collapse of the central and C-terminal hydrophobic cores from residues 17-21 and 30-36. Although analyses of essential subspace sampling showed only minor variations between force fields, secondary structures of lowest energy conformers are different. © 2017 Wiley Periodicals, Inc.

  11. 48 CFR 252.217-7002 - Offering property for exchange.

    Science.gov (United States)

    2010-10-01

    ... exchange. 252.217-7002 Section 252.217-7002 Federal Acquisition Regulations System DEFENSE ACQUISITION... of Provisions And Clauses 252.217-7002 Offering property for exchange. As prescribed in 217.7005, use the following provision: Offering Property for Exchange (DEC 1991) (a) The property described in item...

  12. Numerical simulation of cesium and strontium migration through sodium bentonite altered by cation exchange with groundwater components

    International Nuclear Information System (INIS)

    Jacobsen, J.S.; Carnahan, C.L.

    1988-10-01

    Numerical simulations have been used to investigate how spatial and temporal changes in the ion exchange properties of bentonite affect the migration of cationic fission products from high-level waste. Simulations in which fission products compete for exchange sites with ions present in groundwater diffusing into the bentonite are compared to simulations in which the exchange properties of bentonite are constant. 12 refs., 3 figs., 2 tabs

  13. BASIMO - Borehole Heat Exchanger Array Simulation and Optimization Tool

    Science.gov (United States)

    Schulte, Daniel O.; Bastian, Welsch; Wolfram, Rühaak; Kristian, Bär; Ingo, Sass

    2017-04-01

    Arrays of borehole heat exchangers are an increasingly popular source for renewable energy. Furthermore, they can serve as borehole thermal energy storage (BTES) systems for seasonally fluctuating heat sources like solar thermal energy or district heating grids. The high temperature level of these heat sources prohibits the use of the shallow subsurface for environmental reasons. Therefore, deeper reservoirs have to be accessed instead. The increased depth of the systems results in high investment costs and has hindered the implementation of this technology until now. Therefore, research of medium deep BTES systems relies on numerical simulation models. Current simulation tools cannot - or only to some extent - describe key features like partly insulated boreholes unless they run fully discretized models of the borehole heat exchangers. However, fully discretized models often come at a high computational cost, especially for large arrays of borehole heat exchangers. We give an update on the development of BASIMO: a tool, which uses one dimensional thermal resistance and capacity models for the borehole heat exchangers coupled with a numerical finite element model for the subsurface heat transport in a dual-continuum approach. An unstructured tetrahedral mesh bypasses the limitations of structured grids for borehole path geometries, while the thermal resistance and capacity model is improved to account for borehole heat exchanger properties changing with depth. Thereby, partly insulated boreholes can be considered in the model. Furthermore, BASIMO can be used to improve the design of BTES systems: the tool allows for automated parameter variations and is readily coupled to other code like mathematical optimization algorithms. Optimization can be used to determine the required minimum system size or to increase the system performance.

  14. Ion Exchange Properties of Georgian Natural Zeolites

    Directory of Open Access Journals (Sweden)

    Vladimer Tsitsishvili

    2017-06-01

    Full Text Available Ion-exchange properties of natural zeolites of Georgia with a relatively low Si/Al ratio have been studied: analcimes are characterized by selectivity series: Na+>K+>Ag+>NH4+>Ca+2>Sr+2>Li+; for phillipsites selectivity sequences are different for calcium- and potassium forms; selectivity sequence for scolecite is: Sr+2>Ba+2>Rb+>Ca+2>Cs+>K+>NH4+>Na+>Mg+2>Li+>Cd+2>Cu+2> Mn+2> Zn+2>Co+2>Ni+2.

  15. Numerical Simulations of Particle Deposition in Metal Foam Heat Exchangers

    Science.gov (United States)

    Sauret, Emilie; Saha, Suvash C.; Gu, Yuantong

    2013-01-01

    Australia is a high-potential country for geothermal power with reserves currently estimated in the tens of millions of petajoules, enough to power the nation for at least 1000 years at current usage. However, these resources are mainly located in isolated arid regions where water is scarce. Therefore, wet cooling systems for geothermal plants in Australia are the least attractive solution and thus air-cooled heat exchangers are preferred. In order to increase the efficiency of such heat exchangers, metal foams have been used. One issue raised by this solution is the fouling caused by dust deposition. In this case, the heat transfer characteristics of the metal foam heat exchanger can dramatically deteriorate. Exploring the particle deposition property in the metal foam exchanger becomes crucial. This paper is a numerical investigation aimed to address this issue. Two-dimensional (2D) numerical simulations of a standard one-row tube bundle wrapped with metal foam in cross-flow are performed and highlight preferential particle deposition areas.

  16. Lattice QCD simulation of meson exchange forces

    International Nuclear Information System (INIS)

    Richards, D.G.; Sinclair, D.K.; Sivers, D.

    1990-01-01

    We present the formalism for investigating the bar Qq bar Qq system in lattice QCD. This system serves as a model for describing exchange forces between heavy, static hadrons. We use this formalism to calculate the exchange potential from gauge configurations which incorporate the effects of dynamical quarks. Our data can be interpreted as giving preliminary results on the range of the nuclear force

  17. Thermal hydraulic simulation of moderator heat exchanger

    International Nuclear Information System (INIS)

    Anil Lal, S.; Rajakumar, A.; Vaidyanathan, G.; Srinivasan, R.; Chetal, S.C.

    1993-01-01

    Pressurized heavy water reactors form the majority in the first stage of India's nuclear power programme. Heavy water is both moderator and primary coolant. The heat generated in the moderator due to neutron moderation and capture has to be removed in moderator heat exchangers. It has been desired to improve the performance characteristics of moderator heat exchangers, whereby moderator would enter the calandria vessel at a low temperature and would enable higher power of operation for the same limiting temperature of moderator in the calandria. Results of studies carried out using a three dimensional computer code for various operating options are given. Using these velocities the heat exchangers have been analysed for flow induced vibrations. 7 refs., 6 figs., 6 tabs

  18. Propensity of bond exchange as a window into the mechanical properties of metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, W.; Wang, X. L., E-mail: xlwang@um.cityu.edu.hk; Lan, S. [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Pan, S. P. [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Lu, Z. P. [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083 (China)

    2015-02-09

    We investigated the mechanical properties of Zr-Cu-Al bulk metallic glasses, by compression experiment and molecular dynamics simulations. From the simulation, we found that the large, solvent atom, Zr, has high propensity of bond exchange compared to those of the smaller solute atoms. The difference in bond exchange is consistent with the observed disparity in mechanical behaviors: Zr-rich metallic glass exhibits low elastic modulus and large plastic strain. X-ray photoelectron spectroscopy measurements suggest that the increased propensity in bond exchange is related to the softening of Zr bonds with increasing Zr content.

  19. Stochastic Simulation of the Exchange Rate

    Directory of Open Access Journals (Sweden)

    Anamaria ALDEA

    2007-01-01

    Full Text Available The rational expectations paradigm, that dominates macroeconomicsfails to take into account the complexity of the information, which is so vast that the individual brain cannot understand the full of it. The agents are boundedly rational,so they use simple forecasting rules that do not incorporate all available information, but they are willing to learn and will switch to other rules if it turns out that these rules are more profitable than the rule they have been using. Such trial and error learning strategies create the dynamics in the foreign exchange market, with two types of equilibria, a fundamental and a non-fundamental equilibrium to which the exchange rate is attracted.

  20. Numerical Simulation of Nanofluid Suspensions in a Geothermal Heat Exchanger

    OpenAIRE

    Xiao-Hui Sun; Hongbin Yan; Mehrdad Massoudi; Zhi-Hua Chen; Wei-Tao Wu

    2018-01-01

    It has been shown that using nanofluids as heat carrier fluids enhances the conductive and convective heat transfer of geothermal heat exchangers. In this paper, we study the stability of nanofluids in a geothermal exchanger by numerically simulating nanoparticle sedimentation during a shut-down process. The nanofluid suspension is modeled as a non-linear complex fluid; the nanoparticle migration is modeled by a particle flux model, which includes the effects of Brownian motion, gravity, turb...

  1. Ion exchange properties of carboxylate bagasse

    International Nuclear Information System (INIS)

    Nada, A.M.A.; Hassan, M.L.

    2005-01-01

    Bagasse fibers were chemically modified using three different reactions: esterification using monochloro acetic acid, esterification using succinic anhydride, and oxidation using sodium periodate and sodium chlorite to prepare cation exchanger bearing carboxylic groups. Bagasse was crosslinked using epichlorohydrin before chemical modification to avoid loss of its constituents during the chemical modification. The structure of the prepared derivatives was proved using Fourier transform infrared (FTIR) and chemical methods. The ability of the prepared bagasse cation exchangers to adsorb heavy metal ions (Cu +2 , Ni +2 , Cr +3 , Fe +3 ), on a separate basis or in a mixture of them, at different metal ion concentration was tested. Thermal stability of the different bagasse derivative was studied using thermogravimetric analysis (TGA)

  2. Micromagnetic simulation of exchange coupled ferri-/ferromagnetic heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Oezelt, Harald, E-mail: harald.oezelt@fhstp.ac.at [Industrial Simulation, St. Pölten University of Applied Sciences, Matthias Corvinus-Straße 15, A-3100 St. Pölten (Austria); Kovacs, Alexander; Reichel, Franz; Fischbacher, Johann; Bance, Simon [Industrial Simulation, St. Pölten University of Applied Sciences, Matthias Corvinus-Straße 15, A-3100 St. Pölten (Austria); Gusenbauer, Markus [Center for Integrated Sensor Systems, Danube University Krems, Viktor Kaplan-Straße 2, A-2700 Wiener Neustadt (Austria); Schubert, Christian; Albrecht, Manfred [Institute of Physics, Chemnitz University of Technology, Reichenhainer Straße 70, D-09126 Chemnitz (Germany); Institute of Physics, University of Augsburg, Universitätsstraße 1, D-86159 Augsburg (Germany); Schrefl, Thomas [Industrial Simulation, St. Pölten University of Applied Sciences, Matthias Corvinus-Straße 15, A-3100 St. Pölten (Austria); Center for Integrated Sensor Systems, Danube University Krems, Viktor Kaplan-Straße 2, A-2700 Wiener Neustadt (Austria)

    2015-05-01

    Exchange coupled ferri-/ferromagnetic heterostructures are a possible material composition for future magnetic storage and sensor applications. In order to understand the driving mechanisms in the demagnetization process, we perform micromagnetic simulations by employing the Landau–Lifshitz–Gilbert equation. The magnetization reversal is dominated by pinning events within the amorphous ferrimagnetic layer and at the interface between the ferrimagnetic and the ferromagnetic layer. The shape of the computed magnetization reversal loop corresponds well with experimental data, if a spatial variation of the exchange coupling across the ferri-/ferromagnetic interface is assumed. - Highlights: • We present a model for exchange coupled ferri-/ferromagnetic heterostructures. • We incorporate the microstructural features of the amorphous ferrimagnet. • A distribution of interface exchange coupling is assumed to fit experimental data. • The reversal is dominated by pinning within the ferrimagnet and at the interface.

  3. Numerical simulation of triple concentric-tube heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Valladares, O. [Centro de Investigacion en Energia (CIE), Universidad Nacional Autonoma de Mexico (UNAM), Privada Xochicalco S/N, Temixco, 62580, Morelos (Mexico)

    2004-10-01

    A detailed one-dimensional steady and transient numerical simulation of the thermal and fluid-dynamic behaviour of triple concentric-tube heat exchangers has been developed. The governing equations (continuity, momentum and energy) inside the inner tube and the annulus (inner and outer), together with the energy equations in the inner, intermediate and outermost tube wall and insulation, are solved iteratively in a segregated manner. The discretized governing equations in the zones with fluid flow are coupled using an implicit step by step method. This formulation requires the use of empirical information for the evaluation of convective heat transfer, shear stress and void fraction. An implicit central difference numerical scheme and a line-by-line solver was used in the inner and intermediate tube walls and the outermost tube wall with insulation. All the flow variables (enthalpies, temperatures, pressures, mass fractions, velocities, heat fluxes, etc.) together with the thermophysical properties are evaluated at each point of the grid in which the domain is discretized. Different numerical aspects and comparisons with results obtained from the technical literature are presented in order to verify and validate the model. (authors)

  4. Cation exchange properties of zeolites in hyper alkaline aqueous media.

    Science.gov (United States)

    Van Tendeloo, Leen; de Blochouse, Benny; Dom, Dirk; Vancluysen, Jacqueline; Snellings, Ruben; Martens, Johan A; Kirschhock, Christine E A; Maes, André; Breynaert, Eric

    2015-02-03

    Construction of multibarrier concrete based waste disposal sites and management of alkaline mine drainage water requires cation exchangers combining excellent sorption properties with a high stability and predictable performance in hyper alkaline media. Though highly selective organic cation exchange resins have been developed for most pollutants, they can serve as a growth medium for bacterial proliferation, impairing their long-term stability and introducing unpredictable parameters into the evolution of the system. Zeolites represent a family of inorganic cation exchangers, which naturally occur in hyper alkaline conditions and cannot serve as an electron donor or carbon source for microbial proliferation. Despite their successful application as industrial cation exchangers under near neutral conditions, their performance in hyper alkaline, saline water remains highly undocumented. Using Cs(+) as a benchmark element, this study aims to assess the long-term cation exchange performance of zeolites in concrete derived aqueous solutions. Comparison of their exchange properties in alkaline media with data obtained in near neutral solutions demonstrated that the cation exchange selectivity remains unaffected by the increased hydroxyl concentration; the cation exchange capacity did however show an unexpected increase in hyper alkaline media.

  5. Youth Care Knowledge Exchange through Online simulation gaming

    NARCIS (Netherlands)

    Kees van Haaster

    2014-01-01

    A case study and method development research of online simulation gaming to enhance youth care knowlegde exchange. Youth care professionals affirm that the application used has enough relevance as an additional tool for knowledge construction about complex cases. They state that the usability of the

  6. Properties of the Carboxylate ion exchange resins

    International Nuclear Information System (INIS)

    Allard, Bert; Dario, Maarten; Boren, Hans; Torstenfelt, Boerje; Puigdomenech, Ignasi; Johansson, Claes

    2002-09-01

    Weakly acidic, carboxylic resin has been selected, together with strong base anion resins, for water purification at the Forsmark 1 and 2 reactors. For the strong (but not the weak) ion exchange resin the Nuclear Power Inspectorate has given permission to dispose the spent resins in the SFR 1 (the Final Repository for Radioactive Operational Waste). This report gives a review of the carboxylic resins and comes to the conclusion that the resins are very stable and that there should not exist any risks for increased leaching of radionuclides from SFR 1 if these resins are disposed (compared to the strong resins)

  7. Wetting of bituminized ion-exchangers under simulated repository conditions

    International Nuclear Information System (INIS)

    Aalto, H.; Valkiainen, M.

    2001-01-01

    According to the present plans the spent nuclear fuel from four Finnish nuclear power units will be transferred after interim storage to the final disposal site where it will be encapsulated and disposed of in a final repository constructed into the bedrock at a depth of 500 meters. Low and medium level waste generated at nuclear power plants will be finally disposed of in caverns constructed in the bedrock at the power plant site. The safety of the final disposal is based on a multibarrier concept and the degree of safety is estimated by using predictive models. The properties of the waste form are taken into account in the design of the repository construction. Bitumen has been chosen as an immobilisation agent for the wet wastes at Olkiluoto Power Plant, where two BWR units, TVO 1 and TVO 2, have separate bituminization facilities designed by Asea-Atom. Properties of bituminized spent ion-exchange resins from Olkiluoto power plant have been studied by VTT Chemical Technology since the late 70's. These studies have concentrated mainly on determining the long-term behaviour of the bituminization product under the repository conditions. Current interest lies on wetted product as a diffusion barrier. For this purpose a microscopic method for the visualisation of the structure of the wetted product has been developed. The equilibration of the samples in simulated concrete groundwater is currently going on at a temperature of 5-8 deg. C. Preliminary results are presented in this paper. Diffusion experiments have been planned for the further characterising of the wetted product as a release barrier for radionuclides including modelling. (author)

  8. Properties of sulfonated cation-exchangers made from petroleum asphaltites

    International Nuclear Information System (INIS)

    Pokonova, Yu.V.; Pol'kin, G.B.; Proskuryakov, V.A.

    1982-01-01

    The use of ion-exchangers in radiochemical technology is accompanied by changes of their properties under the influence of ionizing radiation. The rate of development of these processes depends on the nature and structure of the matrix and on the nature and amount of ionic groups. We have proposed a method of synthesis of ion-exchangers resistant to γ radiation from petroleum asphaltites. Continuing these investigations, we prepared cation-exchangers by sulfonation of a mixture of petroleum asphaltites and acid asphalt. An investigation of their radiation resistance is described in this paper

  9. Multiscale simulations of ligand adsorption and exchange on gold nanoparticles.

    Science.gov (United States)

    Gao, Hui-Min; Liu, Hong; Qian, Hu-Jun; Jiao, Gui-Sheng; Lu, Zhong-Yuan

    2018-01-17

    We have developed a multiscale model that combines first-principles methods with atomistic and mesoscopic simulations to explore the molecular structures and packing density of the ligands present on the gold nanoparticle (AuNP) surface, as well as the adsorption/exchange reaction kinetics of cetyltrimethylammonium bromide (CTAB)/PEG-SH ligands on different facets of gold, namely, Au(111), Au(100), and Au(110). Our model predicts that on clean gold surfaces, CTAB adsorption is diffusion limited. Specifically, CTAB has the preferentially higher adsorption rate and coverage density on Au(100) and Au(110) surfaces, forming a more compact layer with respect to that on the Au(111) surface, which could result in greater growth of gold nanoparticles along the (111) direction. As opposed to CTAB adsorption, the exchange reaction between PEG-SH with CTAB shows no selectivity to different crystal faces, and the reaction process follows Langmuir diffusion kinetics. Kinetic analysis reveals that, in water, the exchange reaction is zeroth order with respect to the concentration of an incoming PEG-SH, indicative of a dissociative exchange mechanism. The observed rate constant decreases exponentially with the PEG-SH chain length, consistent with a diffusion process for the free PEG-SH in water. In particular, we show that the exchange efficiency increases as the chain rigidness and size of the incoming ligand and/or steric bulk of the initial protecting ligand shell are decreased. Our objectives are to provide a model to assess the kinetics and thermodynamics of the adsorption/exchange reaction process, and we expect that these findings will have important implications for routine surface characterization of AuNPs.

  10. Numerical simulation of heat exchangers elliptical tubes and corrugated fins

    International Nuclear Information System (INIS)

    Borrajo Pérez, Rubén; González Bayón, Juan José; Menéndez Pérez, Alberto

    2015-01-01

    The intensified heat exchangers fins are widely used in the automotive and domestic industry. The low heat transfer coefficients on the air side are the main reason why these fins of heat exchangers need to be intensified. In this paper, the numerical simulation of a wavy fin type is made with elliptical tubes. The dimensions of the fin is in the range of those used in air conditioning equipment. The friction factor and the mass transfer coefficient as a function of the Reynolds number for this type of fin, always within the laminar regime is determined. The numerical model against experimental results published in the literature is validated. In addition the mechanisms that produce intensified heat transfer fin in such occur. (full text)

  11. CFD simulation of air to air enthalpy heat exchanger

    International Nuclear Information System (INIS)

    Al-Waked, Rafat; Nasif, Mohammad Shakir; Morrison, Graham; Behnia, Masud

    2013-01-01

    Highlights: • A CFD model capable of modelling conjugate heat and mass transfer processes. • A mesh independence studies and a CFD model validation have been conducted. • Effects of flow direction on the effectiveness have been examined. • Performance parameters were sensible and latent effectiveness and pressure drop. - Abstract: A CFD model which supports conjugate heat and mass transfer problem representation across the membrane of air-to-air energy recovery heat exchangers has been developed. The model consists of one flow passage for the hot stream and another for the adjacent cold stream. Only half of each flow passage volume has been modelled on each side of the membrane surface. Three dimensional, steady state and laminar flow studies have been conducted using a commercial CFD package. The volumetric species transport model has been adopted to describe the H 2 O and air gas mixtures. Mesh dependency has been examined and followed by validation of the CFD model against published data. Furthermore, effects of flow direction at the inlet of the heat exchanger on its thermal effectiveness have been investigated. Simulation results are presented and analysed in terms of sensible effectiveness, latent effectiveness and pressure drop across the membrane heat exchanger. Results have shown that counter-flow configuration has greater sensitivity to the mesh centre perpendicular distance from the membrane when compared to the other two flow configurations (cross-/parallel-flow). However, the lateral mesh element length has shown minimal effect on the thermal effectiveness of the enthalpy heat exchanger. For the quasi-flow heat exchanger, a perpendicular flow direction to the inlets has been found to produce a higher performance in contrast to the non-perpendicular flow

  12. Studies on the lanthanum arsenate ion-exchanger: preparation, physicochemical properties and applications

    International Nuclear Information System (INIS)

    Mukherjee, A.K.; Mandal, S.K.

    1984-01-01

    The cation-exchange behaviour of lanthanum arsenate has been studied. This paper reports the preparation and physicochemical properties of the exchanger. Its analytical utility is compared with that of other arsenate exchangers. Some practical analytical applications are described. (author)

  13. Numerical Simulation of Nanofluid Suspensions in a Geothermal Heat Exchanger

    Directory of Open Access Journals (Sweden)

    Xiao-Hui Sun

    2018-04-01

    Full Text Available It has been shown that using nanofluids as heat carrier fluids enhances the conductive and convective heat transfer of geothermal heat exchangers. In this paper, we study the stability of nanofluids in a geothermal exchanger by numerically simulating nanoparticle sedimentation during a shut-down process. The nanofluid suspension is modeled as a non-linear complex fluid; the nanoparticle migration is modeled by a particle flux model, which includes the effects of Brownian motion, gravity, turbulent eddy diffusivity, etc. The numerical results indicate that when the fluid is static, the nanoparticle accumulation appears to be near the bottom borehole after many hours of sedimentation. The accumulated particles can be removed by the fluid flow at a relatively high velocity. These observations indicate good suspension stability of the nanofluids, ensuring the operational reliability of the heat exchanger. The numerical results also indicate that a pulsed flow and optimized geometry of the bottom borehole can potentially improve the suspension stability of the nanofluids further.

  14. Numerical simulation of two phase flows in heat exchangers

    International Nuclear Information System (INIS)

    Grandotto Biettoli, M.

    2006-04-01

    The author gives an overview of his research activity since 1981. He first gives a detailed presentation of properties and equations of two-phase flows in heat exchangers, and of their mathematical and numerical investigation: semi-local equations (mass conservation, momentum conservation and energy conservation), homogenized conservation equations (mass, momentum and enthalpy conservation, boundary conditions), equation closures, discretization, resolution algorithm, computational aspects and applications. Then, he reports the works performed in the field of turbulent flows, hyperbolic methods, low Mach methods, the Neptune project, and parallel computing

  15. Unitary group representations in Fock spaces with generalized exchange properties

    International Nuclear Information System (INIS)

    Liguori, A.

    1994-09-01

    The notion of second R-quantization is investigated, - a suitable deformation of the standard second quantization which properly takes into account the non-trivial exchange properties characterizing generalized statistics. The R-quantization of a class of unitary one-particle representations relevant for the description of symmetries is also performed. The Euclidean covariance of anyons is analyzed in this context. (author). 11 refs

  16. Comparison of Combustion properties of simulated biogas and methane

    International Nuclear Information System (INIS)

    Diaz Gonzalez, Carlos; Arrieta, Andres Amell; Suarez, Jose Luis

    2009-01-01

    The utilization of new renewable energy sources has been of special interest during the past years, seeking to decrease our dependence on fossil fuels and the corresponding environmental impact derived from their use. The combustion properties of a simulated gas composed of 60% methane and 40% carbon dioxide in volume are determined in this paper by means of calculation algorithms developed by the GASURE team, comparing them to pure methane properties. Furthermore, the effect of these properties on premixed flame characteristic phenomena is demonstrated. These properties were determined by theoretical estimations. The characteristic phenomena (laminar deflagration velocity, flame structure, radiation pattern) are determined experimentally. Results show a high effect of carbon dioxide in the combustion properties and characteristic parameters of a biogas premixed flame such as laminar deflagration velocity, flame structure and gas-methane exchangeability problems. The difference regarding flame structure and combustion properties lead to a difference in radiation pattern of the gases studied.

  17. Comparison of combustion properties of simulated biogas and methane

    International Nuclear Information System (INIS)

    Diaz G, Carlos; Amell, Andres; Suarez, Jose

    2010-01-01

    The utilization of new renewable energy sources has been of special interest during the past years, seeking to decrease our dependence on fossil fuels and the corresponding environmental impact derived from their use. The combustion properties of a simulated gas composed of 60% methane and 40% carbon dioxide in volume are determined in this paper by means of calculation algorithms developed by the GASURE team, comparing them to pure methane properties. Furthermore, the effect of these properties on premixed flame characteristic phenomena is demonstrated. These properties were determined by theoretical estimations. The characteristic phenomena (laminar deflagration velocity, flame structure, radiation pattern) are determined experimentally. Results show a high effect of carbon dioxide in the combustion properties and characteristic parameters of a biogas premixed flame such as laminar deflagration velocity, flame structure and gas-methane exchangeability problems. The difference regarding flame structure and combustion properties lead to a difference in radiation pattern of the gases studied.

  18. Properties of Alloy 617 for Heat Exchanger Design

    International Nuclear Information System (INIS)

    Wright, R.N.; Carroll, L.J.; Benz, J.K.; Wright, J.K.; Lillo, T.M.; Lybeck, N.J.

    2014-01-01

    Alloy 617 is among the primary candidates for very high temperature reactor heat exchangers anticipated for use up to 950ºC. Elevated temperature properties of this alloy and the mechanisms responsible for the observed tensile, creep and creep-fatigue behavior have been characterized over a wide range of test temperatures up to 1000ºC. Properties from the current experimental program have been combined with archival information from previous VHTR research to provide large data sets for many heats of material, product forms, and weldments. The combined data have been analyzed to determine conservative values of yield and tensile strength, strain rate sensitivity, creep-rupture behavior, fatigue and creep- fatigue properties that can be used for engineering design of reactor components. Phenomenological models have been developed to bound the regions over which the engineering properties are well known or can be confidently extrapolated for use in design. (author)

  19. Properties of Alloy 617 for Heat Exchanger Design

    Energy Technology Data Exchange (ETDEWEB)

    Wright, Richard Neil [Idaho National Laboratory; Carroll, Laura Jill [Idaho National Laboratory; Benz, Julian Karl [Idaho National Laboratory; Wright, Julie Knibloe [Idaho National Laboratory; Lillo, Thomas Martin [Idaho National Laboratory; Lybeck, Nancy Jean [Idaho National Laboratory

    2014-10-01

    Abstract – Alloy 617 is among the primary candidates for very high temperature reactor heat exchangers anticipated for use up to 950ºC. Elevated temperature properties of this alloy and the mechanisms responsible for the observed tensile, creep and creep-fatigue behavior have been characterized over a wide range of test temperatures up to 1000ºC. Properties from the current experimental program have been combined with archival information from previous VHTR research to provide large data sets for many heats of material, product forms, and weldments. The combined data have been analyzed to determine conservative values of yield and tensile strength, strain rate sensitivity, creep-rupture behavior, fatigue and creep- fatigue properties that can be used for engineering design of reactor components. Phenomenological models have been developed to bound the regions over which the engineering properties are well known or can be confidently extrapolated for use in design.

  20. Molecular simulations of hydrated proton exchange membranes. The structure

    Energy Technology Data Exchange (ETDEWEB)

    Marcharnd, Gabriel [Duisburg-Essen Univ., Essen (Germany). Lehrstuhl fuer Theoretische Chemie; Bordeaux Univ., Talence (France). Dept. of Chemistry; Bopp, Philippe A. [Bordeaux Univ., Talence (France). Dept. of Chemistry; Spohr, Eckhard [Duisburg-Essen Univ., Essen (Germany). Lehrstuhl fuer Theoretische Chemie

    2013-01-15

    The structure of two hydrated proton exchange membranes for fuel cells (PEMFC), Nafion {sup registered} (Dupont) and Hyflon {sup registered} (Solvay), is studied by all-atom molecular dynamics (MD) computer simulations. Since the characteristic times of these systems are long compared to the times for which they can be simulated, several different, but equivalent, initial configurations with a large degree of randomness are generated for different water contents and then equilibrated and simulated in parallel. A more constrained structure, analog to the newest model proposed in the literature based on scattering experiments, is investigated in the same way. One might speculate that a limited degree of entanglement of the polymer chains is a key feature of the structures showing the best agreement with experiment. Nevertheless, the overall conclusion remains that the scattering experiments cannot distinguish between the several, in our view equally plausible, structural models. We thus find that the characteristic features of experimental scattering curves are, after equilibration, fairly well reproduced by all systems prepared with our method. We thus study in more detail some structural details. We attempt to characterize the spatial and size distribution of the water rich domains, which is where the proton diffusion mostly takes place, using several clustering algorithms. (orig.)

  1. Influence of additional heat exchanger block on directional solidification system for growing multi-crystalline silicon ingot - A simulation investigation

    Science.gov (United States)

    Nagarajan, S. G.; Srinivasan, M.; Aravinth, K.; Ramasamy, P.

    2018-04-01

    Transient simulation has been carried out for analyzing the heat transfer properties of Directional Solidification (DS) furnace. The simulation results revealed that the additional heat exchanger block under the bottom insulation on the DS furnace has enhanced the control of solidification of the silicon melt. Controlled Heat extraction rate during the solidification of silicon melt is requisite for growing good quality ingots which has been achieved by the additional heat exchanger block. As an additional heat exchanger block, the water circulating plate has been placed under the bottom insulation. The heat flux analysis of DS system and the temperature distribution studies of grown ingot confirm that the established additional heat exchanger block on the DS system gives additional benefit to the mc-Si ingot.

  2. Viscosity calculations of simulated ion-exchange resin waste glasses

    International Nuclear Information System (INIS)

    Kim, Cheon Woo; Park, Jong Kil; Lee, Kyung Ho; Lee, Myung Chan; Song, Myung Jae; BRUNELOT, Pierre

    2000-01-01

    An induction cold crucible melter (CCM) located in the NETEC-KEPCO has been used to vitrify simulated ion-exchange resin. During vitrification, the CCM operations were tightly constrained by glass viscosity as an important process parameter. Understanding the role of viscosity and quantifying viscosity is highly required in the determination of optimized feed formulations and in the selection of the processing temperature. Therefore, existing process models of glass viscosity based on a relationship between the glass composition, its structure polymerization, and the temperature were searched and adapted to our borosilicate glass systems. Calculated data using a viscosity model based on calculation of non-bridging oxygen (NBO) were in good agreement with the measured viscosity data of benchmark glasses

  3. Numerical simulation of flow field in shellside of heat exchanger in nuclear power plant

    International Nuclear Information System (INIS)

    Wang Xinliang; Qiu Jinrong; Gong Zili

    2010-01-01

    Heat exchanger is the important equipment of nuclear power plant. Numerical simulation can give the detail information inside the heat exchange, and has been an effective research method. The geometric structure of shell-and-tube heat exchanger is very complex and it is difficult to simulate the whole flow field presently. According to the structure characteristics of the heat exchanger, a periodic whole-section calculation model was presented. The numerical simulation of flow field in shellside of heat exchange of a nuclear power plant was done by using this model. The results of simulation show that heat transfer in the periodic section of the heat exchange is uniform, the heat transfer is enhanced by using baffles in heat exchange, and frictional resistance is primary from the effect of segmental baffles. (authors)

  4. Ion exchange resins for water purification : properties and characterisation

    International Nuclear Information System (INIS)

    Gokhale, A.S.; Mathur, P.K.; Venkateswarlu, K.S.

    1987-01-01

    The report is divided into three sections. The first section contains a general introduction to ion exchange resins used in various processes, the second section describes characteristic properties of the polymer materials and the inter relation between them. This will, in turn, be useful to interpret the data obtained from the various tests carried out on the resins in the laboratory. In the third section of the report, are given the details of each method used for a particular test to be carried out on a routine basis. Each method describes the principle involved, the reagents and apparatus used in the experiment, the actual procedure and calculations and recording of the data. 3 refs. (author)

  5. Standards, Data Exchange and Intellectual Property Rights in Systems Biology

    DEFF Research Database (Denmark)

    van Zimmeren, Esther; Rutz, Berthold; Minssen, Timo

    2016-01-01

    ” of scientists. In 2015, Biotechnology Journal published a report from an expert meeting on “Synthetic Biology & Intellectual Property Rights” organized by the Danish Agency for Science, Technology and Innovation sponsored by the European Research Area Network (ERA-Net) in Synthetic Biology (ERASynBio), in which...... we provided a number of recommendations for a variety of stakeholders. The current article offers some deeper reflections about the interface between IPRs, standards and data exchange in Systems Biology resulting from an Expert Meeting funded by another ERA-Net, ERASysAPP. The meeting brought...... together experts and stakeholders (e.g. scientists, company representatives, officials from public funding organizations) in systems biology (SysBio) from different countries.  Despite the different profiles of the stakeholders at the meeting and the variety of interests, many concerns and opinions were...

  6. TO A QUESTION ON ADVANTAGES AND SHORTCOMINGS OF VARIOUS TYPES OF EXCHANGE SIMULATORS-EXERCISE MACHINES

    Directory of Open Access Journals (Sweden)

    T. V. Nikitina

    2016-01-01

    Full Text Available According to Walter Ron, business games are a tool of the future in the area of graduate education. They are very realistically simulating the professional activities of the administrative staff . In this connection, this article focuses on the use and improvement of the business, in particular, exchange, games.The purpose of research - analysis of the advantages and disadvantages of diff erent types of exchange simulatorssimulators. This goal has led to the need to solve the following tasks: to consider a variety of computer games and simulators exchange; assess their strengths and weaknesses; be compared on diff erent criteria used in the practice of stock simulators ("Game", "Network", "Broker" ("Teaching with ET" using virtual money, "Simulation". The study is based on the method of comparative analysis in relation to the actual species of exchange stimulants, as well as compared to the exchange simulators with other active learning methods. The result of the study was to identify the most eff ective simulation applied to the most common problems facing them. Upon review of the article provides recommendations on improving the "exchange game", their functionality and architecture used in the training of investors – individuals. Particular attention is paid to the need to improve the educational industrial complex (CPC "Stock Market Game", which authors use in educational activities when working with students. The paper formulated the conclusion that one of the main functional advantages is the ability to exchange simulators mining investment activities, testing of investment strategies in crisis situations without the risk of losing real funds. The economic basis for the use of stock simulators in training is the fact that they are significantly save the real capital, especially in the case of investment or operating errors trainees. In this connection, the use of stock simulators for teaching exchange business is a must, as their use

  7. Biomineralization of hydroxyapatite in silver ion-exchanged nanocrystalline ZSM-5 zeolite using simulated body fluid.

    Science.gov (United States)

    Kaur, Balwinder; Srivastava, Rajendra; Satpati, Biswarup; Kondepudi, Kanthi Kiran; Bishnoi, Mahendra

    2015-11-01

    Silver ion-exchanged nanocrystalline zeolite (Ag-Nano-ZSM-5) and silver ion-exchanged conventional zeolite (Ag-ZSM-5) were synthesized. Zeolites were incubated in simulated body fluid at 310K for different time periods to grow hydroxyapatite in their matrixes. Significant large amount of hydroxyapatite was grown in Ag-Nano-ZSM-5 matrix after incubation in simulated body fluid when compared to Ag-ZSM-5. The resultant material was characterized using X-ray diffraction, N2-adsorption, scanning/transmission electron microscopy, energy dispersive X-ray, and inductively coupled plasma analysis. Mechanical properties such as compressive modulus, compressive strength, and strain at failure of the parent materials were evaluated. Biocompatibility assays suggested that Ag-Nano-ZSM-5 and hydroxyapatite grown in Ag-Nano-ZSM-5 were compatible and did not impose any toxicity to RAW 264.7 cells macrophase and Caco2 cells suggesting considerable potential for biomedical applications such as bone implants. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Fluctuation Solution Theory Properties from Molecular Simulation

    DEFF Research Database (Denmark)

    Abildskov, Jens; Wedberg, R.; O’Connell, John P.

    2013-01-01

    The thermodynamic properties obtained in the Fluctuation Solution Theory are based on spatial integrals of molecular TCFs between component pairs in the mixture. Molecular simulation, via either MD or MC calculations, can yield these correlation functions for model inter- and intramolecular...

  9. Numerical simulation of fluid flow and heat transfer in a concentric tube heat exchanger

    International Nuclear Information System (INIS)

    Mokamati, S.V.; Prasad, R.C.

    2003-01-01

    In this paper, numerical simulation of a concentric tube heat exchanger is presented to determine the convective heat transfer coefficient and friction factor in a smooth tube. Increasing the convective heat transfer coefficient can increase heat transfer rate in a concentric tube heat exchanger from a given tubular surface area. This can be achieved by using heat transfer augmentation devices. This work constitutes the initial phase of the numerical simulation of heat transfer from tubes employing augmentation devices, such as twisted tapes, wire-coil inserts, for heat transfer enhancement. A computational fluid dynamics (CFD) simulation tool was developed with CFX software and the results obtained from the simulations are validated with the empirical correlations for a smooth tube heat exchanger. The difficulties associated with the simulation of a heat exchanger augmented with wire-coil inserts are discussed. (author)

  10. Numerical Simulation and Analysis on Liquid Nitrogen Spray Heat Exchanger

    OpenAIRE

    Wenjing Ding; Weiwei Shan; Zijuan; Wang; Chao He

    2017-01-01

    Liquid spray heat exchanger is the critical equipment of temperature regulating system by gaseous nitrogen which realizes the environment temperature in the range of -180 ℃~+180 ℃. Liquid nitrogen is atomized into smaller liquid drops through liquid nitrogen sprayer and then contacts with gaseous nitrogen to be cooled. By adjusting the pressure of liquid nitrogen and gaseous nitrogen, the flowrate of liquid nitrogen is changed to realize the required outlet temperature of heat exchanger. The ...

  11. Methylamine-hydrogen exchange Part III. Physicochemical properties of amide-amine solutions

    International Nuclear Information System (INIS)

    Srinivasa, K.; Dave, S.M.

    1983-01-01

    Different physicochemical properties of potassium methylamide/methylamine solutions have been compiled and reviewed. These properties will be quite useful in design calculations for plants based on amine-hydrogen exchange for the production of heavy water. (author)

  12. 7 CFR 1951.226 - Sale or exchange of security property.

    Science.gov (United States)

    2010-01-01

    ... Community and Direct Business Programs Loans and Grants § 1951.226 Sale or exchange of security property. A... reasonable and necessary selling expenses are used for one or more of the following purposes: (i) To pay on... successor agency under Public Law 103-354's advantage. (ii) To purchase or acquire through exchange property...

  13. Land-use change arising from rural land exchange : an agent-based simulation model

    NARCIS (Netherlands)

    Bakker, Martha M.; Alam, Shah Jamal; van Dijk, Jerry|info:eu-repo/dai/nl/29612642X; Rounsevell, Mark D. A.

    Land exchange can be a major factor driving land-use change in regions with high pressure on land, but is generally not incorporated in land-use change models. Here we present an agent-based model to simulate land-use change arising from land exchange between multiple agent types representing

  14. Experimental Ion Exchange Column With SuperLig 639 And Simulant Formulation

    Energy Technology Data Exchange (ETDEWEB)

    Morse, Megan; Nash, C.

    2013-08-26

    SuperLig®639 ion exchange resin was tested as a retrieval mechanism for pertechnetate, through decontamination of a perrhenate spiked 5M Simple Average Na{sup +} Mass Based Simulant. Testing included batch contacts and a three-column ion exchange campaign. A decontamination of perrhenate exceeding 99% from the liquid feed was demonstrated. Analysis of the first formulation of a SBS/WESP simulant found unexpectedly low concentrations of soluble aluminum. Follow-on work will complete the formulation.

  15. Mathematical simulation of oil reservoir properties

    International Nuclear Information System (INIS)

    Ramirez, A.; Romero, A.; Chavez, F.; Carrillo, F.; Lopez, S.

    2008-01-01

    The study and computational representation of porous media properties are very important for many industries where problems of fluid flow, percolation phenomena and liquid movement and stagnation are involved, for example, in building constructions, ore processing, chemical industries, mining, corrosion sciences, etc. Nevertheless, these kinds of processes present a noneasy behavior to be predicted and mathematical models must include statistical analysis, fractal and/or stochastic procedures to do it. This work shows the characterization of sandstone berea core samples which can be found as a porous media (PM) in natural oil reservoirs, rock formations, etc. and the development of a mathematical algorithm for simulating the anisotropic characteristics of a PM based on a stochastic distribution of some of their most important properties like porosity, permeability, pressure and saturation. Finally a stochastic process is used again to simulated the topography of an oil reservoir

  16. Transaction Costs, Property Rights, and Organizational Culture: An Exchange Perspective.

    Science.gov (United States)

    Jones, Gareth R.

    1983-01-01

    Applying the language of exchange theory, this paper analyses how organizational culture emerges out of the institutional arrangements developed to regulate the transactions between members. Transaction costs of social exchange, the characteristics and etiology of those institutional arrangements, and three ideal-typical cultural forms are…

  17. 26 CFR 1.1031(j)-1 - Exchanges of multiple properties.

    Science.gov (United States)

    2010-04-01

    ... properties. (a) Introduction—(1) Overview. As a general rule, the application of section 1031 requires a property-by-property comparison for computing the gain recognized and basis of property received in a like... received within that exchange group. Paragraph (b) of this section provides rules for computing the amount...

  18. Steady state and transient simulation of anion exchange membrane fuel cells

    Science.gov (United States)

    Dekel, Dario R.; Rasin, Igal G.; Page, Miles; Brandon, Simon

    2018-01-01

    We present a new model for anion exchange membrane fuel cells. Validation against experimental polarization curve data is obtained for current densities ranging from zero to above 2 A cm-2. Experimental transient data is also successfully reproduced. The model is very flexible and can be used to explore the system's sensitivity to a wide range of material properties, cell design specifications, and operating parameters. We demonstrate the impact of gas inlet relative humidity (RH), operating current density, ionomer loading and ionomer ion exchange capacity (IEC) values on cell performance. In agreement with the literature, high air RH levels are shown to improve cell performance. At high current densities (>1 A cm-2) this effect is observed to be especially significant. Simulated hydration number distributions across the cell reveal the related critical dependence of cathode hydration on air RH and current density values. When exploring catalyst layer design, optimal intermediate ionomer loading values are demonstrated. The benefits of asymmetric (cathode versus anode) electrode design are revealed, showing enhanced performance using higher cathode IEC levels. Finally, electrochemical reaction profiles across the electrodes uncover inhomogeneous catalyst utilization. Specifically, at high current densities the cathodic reaction is confined to a narrow region near the membrane.

  19. Exchange bias of patterned systems: Model and numerical simulation

    International Nuclear Information System (INIS)

    Garcia, Griselda; Kiwi, Miguel; Mejia-Lopez, Jose; Ramirez, Ricardo

    2010-01-01

    The magnitude of the exchange bias field of patterned systems exhibits a notable increase in relation to the usual bilayer systems, where a continuous ferromagnetic film is deposited on an antiferromagnet insulator. Here we develop a model, and implement a Monte Carlo calculation, to interpret the experimental observations which is consistent with experimental results, on the basis of assuming a small fraction of spins pinned ferromagnetically in the antiferromagnetic interface layer.

  20. Quantifying Hyporheic Exchanges in a Large Scale River Reach Using Coupled 3-D Surface and Subsurface Computational Fluid Dynamics Simulations.

    Energy Technology Data Exchange (ETDEWEB)

    Hammond, Glenn Edward; Bao, J; Huang, M; Hou, Z; Perkins, W; Harding, S; Titzler, S; Ren, H; Thorne, P; Suffield, S; Murray, C; Zachara, J

    2017-03-01

    Hyporheic exchange is a critical mechanism shaping hydrological and biogeochemical processes along a river corridor. Recent studies on quantifying the hyporheic exchange were mostly limited to local scales due to field inaccessibility, computational demand, and complexity of geomorphology and subsurface geology. Surface flow conditions and subsurface physical properties are well known factors on modulating the hyporheic exchange, but quantitative understanding of their impacts on the strength and direction of hyporheic exchanges at reach scales is absent. In this study, a high resolution computational fluid dynamics (CFD) model that couples surface and subsurface flow and transport is employed to simulate hyporheic exchanges in a 7-km long reach along the main-stem of the Columbia River. Assuming that the hyporheic exchange does not affect surface water flow conditions due to its negligible magnitude compared to the volume and velocity of river water, we developed a one-way coupled surface and subsurface water flow model using the commercial CFD software STAR-CCM+. The model integrates the Reynolds-averaged Navier-Stokes (RANS) equation solver with a realizable κ-ε two-layer turbulence model, a two-layer all y+ wall treatment, and the volume of fluid (VOF) method, and is used to simulate hyporheic exchanges by tracking the free water-air interface as well as flow in the river and the subsurface porous media. The model is validated against measurements from acoustic Doppler current profiler (ADCP) in the stream water and hyporheic fluxes derived from a set of temperature profilers installed across the riverbed. The validated model is then employed to systematically investigate how hyporheic exchanges are influenced by surface water fluid dynamics strongly regulated by upstream dam operations, as well as subsurface structures (e.g. thickness of riverbed and subsurface formation layers) and hydrogeological properties (e.g. permeability). The results

  1. SIMULATION OF POROSITY AND PTFE CONTENT IN GAS DIFFUSION LAYER ON PROTON EXCHANGE MEMBRANE FUEL CELL PERFORMANCE

    Directory of Open Access Journals (Sweden)

    NUR H. MASLAN

    2016-01-01

    Full Text Available Numerous research and development activities have been conducted to optimize the operating parameters of a proton exchange membrane fuel cell (PEMFC by experiments and simulations. This study explains the development of a 3D model by using ANSYS FLUENT 14.5 to determine the optimum PEMFC parameters, namely, porosity and polytetrafluoroethylene (PTFE content, in the gas diffusion layer (GDL. A 3D model was developed to analyze the properties and effects of GDL. Simulation results showed that the increase in GDL porosity significantly improved the performance of PEMFC in generating electrical power. However, the performance of PEMFC decreased with increasing PTFE content in GDL. Thus, the PTFE content in the GDL must be optimized and the optimum PTFE content should be 5 wt%. The model developed in this simulation showed good capability in simulating the PEMFC parameters to assist the development process of PEMFC design.

  2. Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange

    International Nuclear Information System (INIS)

    Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

    2000-01-01

    The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants

  3. Mechanical design and simulation of an automatized sample exchanger

    International Nuclear Information System (INIS)

    Lopez, Yon; Gora, Jimmy; Bedregal, Patricia; Hernandez, Yuri; Baltuano, Oscar; Gago, Javier

    2013-01-01

    The design of a turntable type sample exchanger for irradiation and with a capacity for up to 20 capsules was performed. Its function is the automatic sending of samples contained in polyethylene capsules, for irradiation in the grid position of the reactor core, using a pneumatic system and further analysis by neutron activation. This study shows the structural design analysis and calculations in selecting motors and actuators. This development will improve efficiency in the analysis, reducing the contribution of the workers and also the radiation exposure time. (authors).

  4. MARS Simulation of Air Cooling Heat Exchanger Connected with PAFS

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Seong-Su; Hong, Soon-Joon [FNC Technology Co., Yongin (Korea, Republic of); Bae, Sung-Won; Kwon, Tae-Soon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2016-10-15

    Current working time of PAFS cannot meet the required 72 hours cooling capability for the long term Station Black-Out (SBO) situation. Therefore, it is required to improve the design of PAFS for the long term cooling. In order to ensure the long term cooling of PAFS, the heat exchanger tube should be submerged in the water of the PAFS pool. It can be achieved by condensing the steam vented from the PAFS pool. The Air Cooling Heat Exchanger (ACHX) is installed above the PAFS pool. It is expected that the ACHX condenses the steam vented from the PAFS pool and delays the depletion time of the water in the PCCT. Therefore, this paper introduces the MARS-KS1.4 modeling of the ACHX and the performance analysis results on the PAFS connected with the ACHX. For the long term cooling with PAFS, KAERI proposed a new passive air-water combined cooling system. In this study, the modeling of the ACHX and the performance analysis on the PAFS connected with the ACHX were carried out with MARS. MARS predicted the behavior of main thermal-hydraulic variables of ACHX reasonably. Then, it was found that the long term cooling of PAFS could be achieved by the installation of the ACHX in which the tube length is 6 m and the number of tubes is 8000.

  5. Ion exchange properties of zeolite-containing catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Koval' chuk, L V; Takhtarova, G N; Topchieva, K V [Moskovskii Gosudarstvennyi Univ. (USSR). Kafedra Fizicheskoi Khimii

    1975-03-01

    In the paper the reaction of sodium ion exchange for ammonium cations, cations of calcium and lanthanum in the amorphous aluminium silicate Na/sub 0,856/(AlO/sub 2/)(SiO/sub 2/)/sub 9,831/, zeolite Na/sub 1/(AlO/sub 2/)(SiO/sub 2/)/sub 2,33/ and zeolite containing catalyst Na/sub 1,09/(AlO/sub 2/)(SiOsub(2))/sub 7,93/ were studied; exchange isotherms of sodium for ammonium, calcium and lanthanium are presented. Results received in the study indicate high selectivity of zeolite for calcium and lanthanum cations in comparison with amorphous aluminium silicate and also display electroselectivity effect. The highest separation coefficient takes place for lanthanum in the sodium exchange in zeolite.

  6. Enterprise Networks for Competences Exchange: A Simulation Model

    Science.gov (United States)

    Remondino, Marco; Pironti, Marco; Pisano, Paola

    A business process is a set of logically related tasks performed to achieve a defined business and related to improving organizational processes. Process innovation can happen at various levels: incrementally, redesign of existing processes, new processes. The knowledge behind process innovation can be shared, acquired, changed and increased by the enterprises inside a network. An enterprise can decide to exploit innovative processes it owns, thus potentially gaining competitive advantage, but risking, in turn, that other players could reach the same technological levels. Or it could decide to share it, in exchange for other competencies or money. These activities could be the basis for a network formation and/or impact the topology of an existing network. In this work an agent based model is introduced (E3), aiming to explore how a process innovation can facilitate network formation, affect its topology, induce new players to enter the market and spread onto the network by being shared or developed by new players.

  7. Some types of difficulty encountered during the simulation of heat exchangers (1961)

    International Nuclear Information System (INIS)

    Bettembourg, D.

    1961-01-01

    After recalling that the simulation of exchangers poses problems which are often difficult to solve, the author points out that these problems appear first of all when the physical phenomena are described in terms of equations. They appear also during the solving of the equations since expressions which are more and more complex can give rise to unstable electronic structures. These difficulties are developed during the analysis of various types of exchangers and in each case the solutions chosen are given. (author) [fr

  8. Role of heat exchangers in helium liquefaction cycles: Simulation studies using Collins cycle

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, Rijo Jacob, E-mail: rijojthomas@gmail.com [Cryogenic Engineering Centre, Indian Institute of Technology, Kharagpur 721302 (India); Ghosh, Parthasarathi; Chowdhury, Kanchan [Cryogenic Engineering Centre, Indian Institute of Technology, Kharagpur 721302 (India)

    2012-01-15

    Highlights: Black-Right-Pointing-Pointer Role of heat exchangers in basic helium liquefier analyzed to design large-scale ones. Black-Right-Pointing-Pointer Heat exchangers that determine inlet temperature to expanders are more significant. Black-Right-Pointing-Pointer Limiting values of nondimensional UA for each heat exchanger have been determined. Black-Right-Pointing-Pointer Extra area distributed such that effectiveness of all heat exchangers increase uniformly. Black-Right-Pointing-Pointer Heat exchanger performance variation have little influence on the optimum expander flow. - Abstract: Energy efficiency of large-scale helium liquefiers generally employed in fusion reactors and accelerators is determined by the performance of their constituting components. Simulation with Aspen HYSYS{sup Registered-Sign} V7.0, a commercial process simulator, helps to understand the effects of heat exchanger parameters on the performance of a helium liquefier. Effective UA (product of overall heat transfer coefficient U, heat transfer surface area A and deterioration factor F) has been taken as an independent parameter, which takes into account all thermal irreversibilities and configuration effects. Nondimensionalization of parameters makes the results applicable to plants of any capacity. Rate of liquefaction is found to increase linearly with the effectiveness of heat exchangers. Performance of those heat exchangers that determine the inlet temperatures to expanders have more influence on the liquid production. Variation of sizes of heat exchangers does not affect the optimum rate of flow through expanders. Increasing UA improves the rate of liquid production; however, the improvement saturates at limiting UA. Maximum benefit in liquefaction is obtained when the available heat transfer surface area is distributed in such a way that the effectiveness remains equal for all heat exchangers. Conclusions from this study may be utilized in analyzing and designing large helium

  9. Role of heat exchangers in helium liquefaction cycles: Simulation studies using Collins cycle

    International Nuclear Information System (INIS)

    Thomas, Rijo Jacob; Ghosh, Parthasarathi; Chowdhury, Kanchan

    2012-01-01

    Highlights: ► Role of heat exchangers in basic helium liquefier analyzed to design large-scale ones. ► Heat exchangers that determine inlet temperature to expanders are more significant. ► Limiting values of nondimensional UA for each heat exchanger have been determined. ► Extra area distributed such that effectiveness of all heat exchangers increase uniformly. ► Heat exchanger performance variation have little influence on the optimum expander flow. - Abstract: Energy efficiency of large-scale helium liquefiers generally employed in fusion reactors and accelerators is determined by the performance of their constituting components. Simulation with Aspen HYSYS ® V7.0, a commercial process simulator, helps to understand the effects of heat exchanger parameters on the performance of a helium liquefier. Effective UA (product of overall heat transfer coefficient U, heat transfer surface area A and deterioration factor F) has been taken as an independent parameter, which takes into account all thermal irreversibilities and configuration effects. Nondimensionalization of parameters makes the results applicable to plants of any capacity. Rate of liquefaction is found to increase linearly with the effectiveness of heat exchangers. Performance of those heat exchangers that determine the inlet temperatures to expanders have more influence on the liquid production. Variation of sizes of heat exchangers does not affect the optimum rate of flow through expanders. Increasing UA improves the rate of liquid production; however, the improvement saturates at limiting UA. Maximum benefit in liquefaction is obtained when the available heat transfer surface area is distributed in such a way that the effectiveness remains equal for all heat exchangers. Conclusions from this study may be utilized in analyzing and designing large helium plants.

  10. Numerical simulation of two phase flows in heat exchangers

    International Nuclear Information System (INIS)

    Grandotto Biettoli, M.

    2006-04-01

    The report presents globally the works done by the author in the thermohydraulic applied to nuclear reactors flows. It presents the studies done to the numerical simulation of the two phase flows in the steam generators and a finite element method to compute these flows. (author)

  11. Simulated Tempering Distributed Replica Sampling, Virtual Replica Exchange, and Other Generalized-Ensemble Methods for Conformational Sampling.

    Science.gov (United States)

    Rauscher, Sarah; Neale, Chris; Pomès, Régis

    2009-10-13

    Generalized-ensemble algorithms in temperature space have become popular tools to enhance conformational sampling in biomolecular simulations. A random walk in temperature leads to a corresponding random walk in potential energy, which can be used to cross over energetic barriers and overcome the problem of quasi-nonergodicity. In this paper, we introduce two novel methods: simulated tempering distributed replica sampling (STDR) and virtual replica exchange (VREX). These methods are designed to address the practical issues inherent in the replica exchange (RE), simulated tempering (ST), and serial replica exchange (SREM) algorithms. RE requires a large, dedicated, and homogeneous cluster of CPUs to function efficiently when applied to complex systems. ST and SREM both have the drawback of requiring extensive initial simulations, possibly adaptive, for the calculation of weight factors or potential energy distribution functions. STDR and VREX alleviate the need for lengthy initial simulations, and for synchronization and extensive communication between replicas. Both methods are therefore suitable for distributed or heterogeneous computing platforms. We perform an objective comparison of all five algorithms in terms of both implementation issues and sampling efficiency. We use disordered peptides in explicit water as test systems, for a total simulation time of over 42 μs. Efficiency is defined in terms of both structural convergence and temperature diffusion, and we show that these definitions of efficiency are in fact correlated. Importantly, we find that ST-based methods exhibit faster temperature diffusion and correspondingly faster convergence of structural properties compared to RE-based methods. Within the RE-based methods, VREX is superior to both SREM and RE. On the basis of our observations, we conclude that ST is ideal for simple systems, while STDR is well-suited for complex systems.

  12. Annual simulations of heat pump systems with vertical ground heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Bernier, M.A.; Randriamiarinjatovo, D. [Ecole Polytechnique, Montreal, PQ (Canada). Dept. de Genie Mecanique

    2001-06-01

    The recent increased popularity in ground-coupled heat pump (GCHP) systems is due to their energy saving potential. However, in order for a GCHP to operate efficiently, they must be sized correctly. This paper presents a method to perform annual simulations of GCHP systems to optimize the length of the ground heat exchanger and provide annual energy consumption data. A computer program has been developed to simulate the building load, heat pump and the ground heat exchanger, the three most distinct parts of the system. The coupled governing equations of these three models are solved simultaneously until a converged solution is obtained at each time step. The simulations are performed using the Engineering Equation Solver (EES). This program has proven to be useful in balancing ground heat exchanger length against heat pump energy consumption.15 refs., 9 figs.

  13. Passive flow heat exchanger simulation for power generation from solar pond using thermoelectric generators

    Science.gov (United States)

    Baharin, Nuraida'Aadilia; Arzami, Amir Afiq; Singh, Baljit; Remeli, Muhammad Fairuz; Tan, Lippong; Oberoi, Amandeep

    2017-04-01

    In this study, a thermoelectric generator heat exchanger system was designed and simulated for electricity generation from solar pond. A thermoelectric generator heat exchanger was studied by using Computational Fluid Dynamics to simulate flow and heat transfer. A thermoelectric generator heat exchanger designed for passive in-pond flow used in solar pond for electrical power generation. A simple analysis simulation was developed to obtain the amount of electricity generated at different conditions for hot temperatures of a solar pond at different flow rates. Results indicated that the system is capable of producing electricity. This study and design provides an alternative way to generate electricity from solar pond in tropical countries like Malaysia for possible renewable energy applications.

  14. The effect of organic ion-exchange resin on properties of heterogeneous ion-exchange membranes

    Czech Academy of Sciences Publication Activity Database

    Křivčík, J.; Vladařová, J.; Hadrava, J.; Černín, A.; Brožová, Libuše

    2010-01-01

    Roč. 14, - (2010), s. 179-184 ISSN 1944-3994. [Membrane Science and Technology Conference of Visegrad Countries /4./ PERMEA 2009, 07.07.2009-11.07.2009] R&D Projects: GA MPO FT-TA4/116 Institutional research plan: CEZ:AV0Z40500505 Keywords : heterogeneous ion-exchange membrane * membrane modification * particle size of distribution Subject RIV: CG - Electrochemistry Impact factor: 0.752, year: 2010

  15. Effect of exchange correlation potential on dispersion properties of lower hybrid wave in degenerate plasma

    Science.gov (United States)

    Rimza, Tripti; Sharma, Prerana

    2017-05-01

    The dispersion properties of lower hybrid wave are studied in electron-iondegenerate plasma with exchange effect in non-relativistic regime. It is found that the combined effect of Bohm potential and exchange correlation potential significantly modifies the dispersion properties of lower hybrid wave. The graphical results explicitly show the influence of degeneracy pressure, Bohm force and exchange correlation potential on the frequency of the lower hybrid mode. Present work should be of relevance for the dense astrophysical environments like white dwarfs and for laboratory experiments.

  16. A multi-species exchange model for fully fluctuating polymer field theory simulations.

    Science.gov (United States)

    Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

    2014-11-07

    Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

  17. Cation immobilization in pyrolyzed simulated spent ion exchange resins

    International Nuclear Information System (INIS)

    Luca, Vittorio; Bianchi, Hugo L.; Manzini, Alberto C.

    2012-01-01

    Significant quantities of spent ion exchange resins that are contaminated by an assortment of radioactive elements are produced by the nuclear industry each year. The baseline technology for the conditioning of these spent resins is encapsulation in ordinary Portland cement which has various shortcomings none the least of which is the relatively low loading of resin in the cement and the poor immobilization of highly mobile elements such as cesium. The present study was conducted with cationic resin samples (Lewatit S100) loaded with Cs + , Sr 2+ , Co 2+ , Ni 2+ in roughly equimolar proportions at levels at or below 30% of the total cation exchange capacity. Low temperature thermal treatment of the resins was conducted in inert (Ar), or reducing (CH 4 ) gas atmospheres, or supercritical ethanol to convert the hydrated polymeric resin beads into carbonaceous materials that contained no water. This pyrolytic treatment resulted in at least a 50% volume reduction to give mechanically robust spherical materials. Scanning electron microscope investigations of cross-sections of the beads combined with energy dispersive analysis showed that initially all elements were uniformly distributed through the resin matrix but that at higher temperatures the distribution of Cs became inhomogeneous. Although Cs was found in the entire cross-section, a significant proportion of the Cs occurred within internal rings while a proportion migrated toward the outer surfaces to form a crustal deposit. Leaching experiments conducted in water at 25 °C showed that the divalent contaminant elements were very difficult to leach from the beads heated in inert atmospheres in the range 200–600 °C. Cumulative fractional loses of the order of 0.001 were observed for these divalent elements for temperatures below 500 °C. Regardless of the processing temperature, the cumulative fractional loss of Cs in water at 25 °C reached a plateau or steady-state within the first 24 h increasing only

  18. Simulation study on exchange interaction and unique magnetization near ferromagnetic morphotropic phase boundary.

    Science.gov (United States)

    Wei, Songrui; Liao, Xiaoqi; Gao, Yipeng; Yang, Sen; Wang, Dong; Song, Xiaoping

    2017-11-08

    Extensive efforts have been made in searching enhanced functionalities near the so-called morphotropic phase boundaries (MPBs) in both ferroelectric and ferromagnetic materials. Due to the exchange anti-symmetry of the wave function of fermions, it is widely recognized that the exchange interaction plays a critical role in ferromagnetism. As a quantum effect, the exchange interaction is magnitudes larger than electric interaction, leading to a fundamental difference between ferroelectricity and ferromagnetism. In this paper, we establish an energetic model capturing the interplay among the anisotropy energy, magnetostatic energy and the exchange energy to investigate systematically the effects of the exchange energy on the behavior of the ferromagnetic MPB. For the first time, it is found that the exchange energy can narrow the width of MPB region in the composition temperature phase diagram for ferromagnetic MPB systems. As temperature increases, MPB region becomes wider because of the weakening of the exchange interaction. Our simulation results suggest that the exchange energy play a critical role on the unique behavior of ferromagnetic MPB, which is in contrast different from that of ferroelectric MPB.

  19. Experiments and simulations on heat exchangers in thermoelectric generator for automotive application

    International Nuclear Information System (INIS)

    Liu, X.; Deng, Y.D.; Zhang, K.; Xu, M.; Xu, Y.; Su, C.Q.

    2014-01-01

    In this work, an energy-harvesting system which extracts heat from an automotive exhaust pipe and turns the heat into electricity by using thermoelectric power generators (TEGs) was built. Experiments show that the temperature difference in automotive system is not constant, especially the heat exchanger, which cannot provide the thermoelectric modules (TMs) large amount of heat. The thermal performance of different heat exchangers in exhaust-based TEGs is studied in this work, and the thermal characteristics of heat exchangers with different internal structures and thickness are discussed, to obtain higher interface temperature and thermal uniformity. Following computational fluid dynamics simulations, infrared experiments and output power testing system are carried out on a high-performance production engine with a dynamometer. Results show that a plate-shaped heat exchanger with chaos-shaped internal structure and thickness of 5 mm achieves a relatively ideal thermal performance, which is practically useful to enhance the thermal performance of the TEG, and larger total output power can be thus obtained. - Graphical abstract: The thermal and electrical characteristics of different heat exchangers of automotive exhaust-based thermoelectric generator are discussed, to obtain higher interface temperature and thermal uniformity. - Highlights: • Different internal structures and thickness of heat exchangers were proposed. • Power output testing system of the two heat exchangers was characterized. • Chaos-shaped heat exchanger (5 mm thickness) shows better performance

  20. Synthesis and ion-exchange properties of cerium(IV) molybdate

    International Nuclear Information System (INIS)

    Srivastava, S.K.; Raj Pal Singh; Sushma Agrawal; Satish Kumar

    1977-01-01

    The synthesis, ion exchange properties, and the separation of a number of cation pairs on the columns of cerium (IV) molybdate is discussed. In order to obtain the product in gel form showing a high exchange capacity and suitable for column operation, preliminary experiments were performed to determine the optimum conditions of precipitation, i.e., the concentration of ceric and molybdate solutions, mixing ratio, pH of precipitation and the order of mixing. Cerium (IV) molybdate, prepared under the optimum conditions of concentration, acidity etc., shows exchange capacity of 0.96 meg per g of exchanger. The sorption of a large number of metal ions has been investigated and the compound shows promising behaviour as cation exchanger. Numerous separations of analytical and radiochemical interest have been performed on the column of this exchanger with great efficiency. (T.G.)

  1. Synthesis and ion-exchange properties of cerium(IV) molybdate

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, S K; Singh, Raj Pal; Agrawal, Sushma; Kumar, Satish [Roorkee Univ. (India). Dept. of Chemistry

    1977-01-01

    The synthesis, ion exchange properties, and the separation of a number of cation pairs on the columns of cerium (IV) molybdate is discussed. In order to obtain the product in gel form showing a high exchange capacity and suitable for column operation, preliminary experiments were performed to determine the optimum conditions of precipitation, i.e., the concentration of ceric and molybdate solutions, mixing ratio, pH of precipitation and the order of mixing. Cerium (IV) molybdate, prepared under the optimum conditions of concentration, acidity etc., shows exchange capacity of 0.96 meg per g of exchanger. The sorption of a large number of metal ions has been investigated and the compound shows promising behaviour as cation exchanger. Numerous separations of analytical and radiochemical interest have been performed on the column of this exchanger with great efficiency.

  2. CFD simulation of fuel cell proton exchange membrane multichannel

    International Nuclear Information System (INIS)

    Argota, Raúl; García, Lázaro; Torre, Raciel de la; González, Daniel

    2015-01-01

    Hydrogen has several applications that make the strongest candidate for implementation as an energy carrier in the future sustainable scenario. Current hydrogen production is based on fossil fuels that have a high contribution to air pollution. The imminent depletion of fossil fuels and high emissions of greenhouse gases that cause consumption has brought the world to consider energy scenarios that are more environmentally friendly and yet profitable. The use of hydrogen as an energy carrier generally occurs with good application prospects. Fuel cells have attracted great interest for its application mainly in the transport sector. The fuel cell PEM proton exchange membrane which convert chemical energy stored in hydrogen into electrical energy directly and efficiently, with water as a byproduct, have the ability to reduce emissions and dependence on fossil fuels. A model for multiple cell PEM five channels using the ANSYS software CFD occurs. Performance analysis and optimization of the thermodynamic and geometric parameters of the fuel cell is performed. It was analyzed the overall electrical performance and assessed performance by local current density, flow and temperatures. (full text)

  3. Replica Exchange Simulations of the Thermodynamics of Aβ Fibril Growth

    Science.gov (United States)

    Takeda, Takako; Klimov, Dmitri K.

    2009-01-01

    Abstract Replica exchange molecular dynamics and an all-atom implicit solvent model are used to probe the thermodynamics of deposition of Alzheimer's Aβ monomers on preformed amyloid fibrils. Consistent with the experiments, two deposition stages have been identified. The docking stage occurs over a wide temperature range, starting with the formation of the first peptide-fibril interactions at 500 K. Docking is completed when a peptide fully adsorbs on the fibril edge at the temperature of 380 K. The docking transition appears to be continuous, and occurs without free energy barriers or intermediates. During docking, incoming Aβ monomer adopts a disordered structure on the fibril edge. The locking stage occurs at the temperature of ≈360 K and is characterized by the rugged free energy landscape. Locking takes place when incoming Aβ peptide forms a parallel β-sheet structure on the fibril edge. Because the β-sheets formed by locked Aβ peptides are typically off-registry, the structure of the locked phase differs from the structure of the fibril interior. The study also reports that binding affinities of two distinct fibril edges with respect to incoming Aβ peptides are different. The peptides bound to the concave edge have significantly lower free energy compared to those bound on the convex edge. Comparison with the available experimental data is discussed. PMID:19167295

  4. Numerical Simulation of Different Models of Heat Pipe Heat Exchanger Using AcuSolve

    Directory of Open Access Journals (Sweden)

    Zainal Nurul Amira

    2017-01-01

    Full Text Available In this paper, a numerical simulation of heat pipe heat exchanger (HPHE is computed by using CFD solver program i.e. AcuSolve. Two idealized model of HPHE are created with different variant of entry’s dimension set to be case 1 and case 2. The geometry of HPHE is designed in SolidWorks and imported to AcuSolve to simulate the fluid flow numerically. The design of HPHE is the key to provide a heat exchanger system to work proficient as expected. Finally, the result is used to optimize and improving heat recovery systems of the increasing demand for energy efficiency in industry.

  5. Turning Simulation into Estimation: Generalized Exchange Algorithms for Exponential Family Models.

    Directory of Open Access Journals (Sweden)

    Maarten Marsman

    Full Text Available The Single Variable Exchange algorithm is based on a simple idea; any model that can be simulated can be estimated by producing draws from the posterior distribution. We build on this simple idea by framing the Exchange algorithm as a mixture of Metropolis transition kernels and propose strategies that automatically select the more efficient transition kernels. In this manner we achieve significant improvements in convergence rate and autocorrelation of the Markov chain without relying on more than being able to simulate from the model. Our focus will be on statistical models in the Exponential Family and use two simple models from educational measurement to illustrate the contribution.

  6. Urban Property Taxation: II. Land and Location. Exchange Bibliography 480.

    Science.gov (United States)

    White, Anthony G.

    This is one of three related bibliographies listing publications dealing with the broad topic of property taxation. This particular volume concerns some specialized fields of study, including locational theory, land use and taxation, property markets and valuation, housing, and urban renewal and redevelopment. Citations are listed alphabetically…

  7. Spatially explicit simulation of peatland hydrology and carbon dioxide exchange

    International Nuclear Information System (INIS)

    Sonnentag, O.

    2008-01-01

    A recent version of the Boreal Ecosystem Productivity Simulator (BEPS) was extended and modified to include northern peatlands. This thesis evaluated the BEPS-TerrainLab using observations made at the Mer Bleue bog located near Ottawa, Ontario, and the Sandhill fen located near Prince Albert, Saskatchewan. The code was revised to represent the multi-layer canopy and processes related to energy, water vapour and carbon dioxide fluxes through remotely-sensed leaf area index (LAI) maps. A quick and reliable method was also developed to determine shrub LAI with the LAI-2000 plant canopy analyzer. A large number of LAI data was collected at the Mer Bleue bog for the development of a new remote sensing-based methodology using multiple end member spectral unmixing to allow for separate tree and shrub LAI mapping in ombrotrophic peatlands. The methodology was also adapted for use in minerotrophic peatlands and their surrounding landscapes. These LAI maps within the BEPS-TerrainLab represented the tree and shrub layers of the Mer Bleue bog and the tree and shrub/sedge layers of the Sandhill fen. The study examined the influence of mesoscale topography (Mer Bleue bog) and macro- and mesoscale topography (Sandhill fen) on wetness, evapotranspiration, and gross primary productivity during the snow-free period of 2004. The results suggested that a peatland type-specific differentiation of macro- and mesoscale topographic effects on hydrology should be included in future peatland ecosystem modelling efforts in order to allow for a more realistic simulation of the soil water balance in peatlands and to reduce uncertainties in carbon dioxide and methane annual fluxes from wetlands

  8. Spatially explicit simulation of peatland hydrology and carbon dioxide exchange

    Energy Technology Data Exchange (ETDEWEB)

    Sonnentag, O.

    2008-08-01

    A recent version of the Boreal Ecosystem Productivity Simulator (BEPS) was extended and modified to include northern peatlands. This thesis evaluated the BEPS-TerrainLab using observations made at the Mer Bleue bog located near Ottawa, Ontario, and the Sandhill fen located near Prince Albert, Saskatchewan. The code was revised to represent the multi-layer canopy and processes related to energy, water vapour and carbon dioxide fluxes through remotely-sensed leaf area index (LAI) maps. A quick and reliable method was also developed to determine shrub LAI with the LAI-2000 plant canopy analyzer. A large number of LAI data was collected at the Mer Bleue bog for the development of a new remote sensing-based methodology using multiple end member spectral unmixing to allow for separate tree and shrub LAI mapping in ombrotrophic peatlands. The methodology was also adapted for use in minerotrophic peatlands and their surrounding landscapes. These LAI maps within the BEPS-TerrainLab represented the tree and shrub layers of the Mer Bleue bog and the tree and shrub/sedge layers of the Sandhill fen. The study examined the influence of mesoscale topography (Mer Bleue bog) and macro- and mesoscale topography (Sandhill fen) on wetness, evapotranspiration, and gross primary productivity during the snow-free period of 2004. The results suggested that a peatland type-specific differentiation of macro- and mesoscale topographic effects on hydrology should be included in future peatland ecosystem modelling efforts in order to allow for a more realistic simulation of the soil water balance in peatlands and to reduce uncertainties in carbon dioxide and methane annual fluxes from wetlands.

  9. Simulation of the interaction of a solar domestic hot water tank system with a compact plate heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Nizami, D.J.; Lightstone, M.F. [McMaster Univ., Hamilton, ON (Canada). Dept. of Mechanical Engineering; Harrison, S.; Cruickshank, C. [Queen' s Univ., Kingston, ON (Canada). Dept. of Mechanical and Materials Engineering

    2008-08-15

    An external natural convection heat exchanger (NCHE) was used as an alternative to forced convection for transferring energy from solar collector loops to a hot water storage tank. A computational fluid dynamics (CFD) program was used to predict interactions between the natural convection-driven side-arm heat exchanger and a hot water storage tank. A solar domestic hot water tank with a vertical compact plate natural convection heat exchanger was modelled. In addition, the heat exchanger was modelled as a section of pipe with high flow resistance and a volumetric energy source. Transient analyses were conducted and the CFD model was then compared with data obtained from laboratory experiments. Simulations were conducted on the fluid domain in order to investigate the influence of the flow on the thermal stratification in the tank, the heat transfer inside the tank, and the natural convection in the tank loop. Buoyancy for an incompressible fluid with constant fluid properties was modelled using a Boussinesq approximation. Temperature distributions were measured as a function of time. Results of the study indicated that assuming a constant thermal expansion coefficient in evaluation buoyancy forces for a wide range of operating temperatures did not result in accurate predictions. Future studies will model natural convection with a full buoyancy model. 11 refs., 2 tabs., 5 figs.

  10. Properties of the Carboxylate ion exchange resins; Karboxylatjonbytarmassans egenskaper

    Energy Technology Data Exchange (ETDEWEB)

    Allard, Bert; Dario, Maarten [Oerebro Univ. (Sweden); Boren, Hans [Linkoepings Univ. (Sweden); Torstenfelt, Boerje [Swedpower, Stockholm (Sweden); Puigdomenech, Ignasi; Johansson, Claes [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    2002-09-01

    Weakly acidic, carboxylic resin has been selected, together with strong base anion resins, for water purification at the Forsmark 1 and 2 reactors. For the strong (but not the weak) ion exchange resin the Nuclear Power Inspectorate has given permission to dispose the spent resins in the SFR 1 (the Final Repository for Radioactive Operational Waste). This report gives a review of the carboxylic resins and comes to the conclusion that the resins are very stable and that there should not exist any risks for increased leaching of radionuclides from SFR 1 if these resins are disposed (compared to the strong resins)

  11. Modified ion exchange resins - synthesis and properties. Pt. 1

    Energy Technology Data Exchange (ETDEWEB)

    Doescher, F.; Klein, J.; Pohl, F.; Widdecke, H.

    1982-01-22

    Sulfomethylated resins are prepared by polymer analogous reactions, starting from macroporous poly(styrene-co-divinylbenzene) matrices. Different reaction paths are discussed and used in the synthesis. Sulfomethylation can be achieved by reaction of a chloromethylated resin with dimethyl sulfide and sodium sulfonate or alternatively by oxidation of polymer-bound thiol groups. Both methods give high conversions as shown by IR spectra and titration of the sulfonic acid groups. Poly(1-(4-hydroxysulfomethylphenyl)ethylene) (3) is obtained by reaction of poly(1-(4-hydroxyphenyl)ethylene) (2) resin with formaldehyde/sodium sulfonate. The thermal stability, catalytic activity, and ion exchange equilibria of the sulfomethylated resin are investigated.

  12. Simulation and Optimization of the Heat Exchanger for Automotive Exhaust-Based Thermoelectric Generators

    Science.gov (United States)

    Su, C. Q.; Huang, C.; Deng, Y. D.; Wang, Y. P.; Chu, P. Q.; Zheng, S. J.

    2016-03-01

    In order to enhance the exhaust waste heat recovery efficiency of the automotive exhaust-based thermoelectric generator (TEG) system, a three-segment heat exchanger with folded-shaped internal structure for the TEG system is investigated in this study. As the major effect factors of the performance for the TEG system, surface temperature, and thermal uniformity of the heat exchanger are analyzed in this research, pressure drop along the heat exchanger is also considered. Based on computational fluid dynamics simulations and temperature distribution, the pressure drop along the heat exchanger is obtained. By considering variable length and thickness of folded plates in each segment of the heat exchanger, response surface methodology and optimization by a multi-objective genetic algorithm is applied for surface temperature, thermal uniformity, and pressure drop for the folded-shaped heat exchanger. An optimum design based on the optimization is proposed to improve the overall performance of the TEG system. The performance of the optimized heat exchanger in different engine conditions is discussed.

  13. Simulation of heat exchanger network (HEN) and planning the optimum cleaning schedule

    International Nuclear Information System (INIS)

    Sanaye, Sepehr; Niroomand, Behzad

    2007-01-01

    Modeling and simulation of heat exchanger networks for estimating the amount of fouling, variations in overall heat transfer coefficient, and variations in outlet temperatures of hot and cold streams has a significant effect on production analysis. In this analysis, parameters such as the exchangers' types and arrangements, their heat transfer surface areas, mass flow rates of hot and cold streams, heat transfer coefficients and variations of fouling with time are required input data. The main goal is to find the variations of the outlet temperatures of the hot and cold streams with time to plan the optimum cleaning schedule of heat exchangers that provides the minimum operational cost or maximum amount of savings. In this paper, the simulation of heat exchanger networks is performed by choosing an asymptotic fouling function. Two main parameters in the asymptotic fouling formation model, i.e. the decay time of fouling formation (τ) and the asymptotic fouling resistance (R f ∼ ) were obtained from empirical data as input parameters to the simulation relations. These data were extracted from the technical history sheets of the Khorasan Petrochemical Plant to guaranty the consistency between our model outputs and the real operating conditions. The output results of the software program developed, including the variations with time of the outlet temperatures of the hot and cold streams, the heat transfer coefficient and the heat transfer rate in the exchangers, are presented for two case studies. Then, an objective function (operational cost) was defined, and the optimal cleaning schedule of the HEN (heat exchanger network) in the Urea and Ammonia units were found by minimizing the objective function using a numerical search method. Based on this minimization procedure, the decision was made whether a heat exchanger should be cleaned or continue to operate. The final result was the most cost effective plan for the HEN cleaning schedule. The corresponding savings by

  14. Simulation of heat exchanger network (HEN) and planning the optimum cleaning schedule

    Energy Technology Data Exchange (ETDEWEB)

    Sanaye, Sepehr [Energy Systems Improvement Laboratory, Mechanical Engineering Department, Iran University of Science and Technology (IUST), Narmak, Tehran 16488 (Iran, Islamic Republic of)]. E-mail: sepehr@iust.ac.ir; Niroomand, Behzad [Energy Systems Improvement Laboratory, Mechanical Engineering Department, Iran University of Science and Technology (IUST), Narmak, Tehran 16488 (Iran, Islamic Republic of)

    2007-05-15

    Modeling and simulation of heat exchanger networks for estimating the amount of fouling, variations in overall heat transfer coefficient, and variations in outlet temperatures of hot and cold streams has a significant effect on production analysis. In this analysis, parameters such as the exchangers' types and arrangements, their heat transfer surface areas, mass flow rates of hot and cold streams, heat transfer coefficients and variations of fouling with time are required input data. The main goal is to find the variations of the outlet temperatures of the hot and cold streams with time to plan the optimum cleaning schedule of heat exchangers that provides the minimum operational cost or maximum amount of savings. In this paper, the simulation of heat exchanger networks is performed by choosing an asymptotic fouling function. Two main parameters in the asymptotic fouling formation model, i.e. the decay time of fouling formation ({tau}) and the asymptotic fouling resistance (R{sub f}{sup {approx}}) were obtained from empirical data as input parameters to the simulation relations. These data were extracted from the technical history sheets of the Khorasan Petrochemical Plant to guaranty the consistency between our model outputs and the real operating conditions. The output results of the software program developed, including the variations with time of the outlet temperatures of the hot and cold streams, the heat transfer coefficient and the heat transfer rate in the exchangers, are presented for two case studies. Then, an objective function (operational cost) was defined, and the optimal cleaning schedule of the HEN (heat exchanger network) in the Urea and Ammonia units were found by minimizing the objective function using a numerical search method. Based on this minimization procedure, the decision was made whether a heat exchanger should be cleaned or continue to operate. The final result was the most cost effective plan for the HEN cleaning schedule. The

  15. Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteins.

    Science.gov (United States)

    Lee, Kuo Hao; Chen, Jianhan

    2017-11-15

    Recasting temperature replica exchange (T-RE) as a special case of Gibbs sampling has led to a simple and efficient scheme for enhanced mixing (Chodera and Shirts, J. Chem. Phys., 2011, 135, 194110). To critically examine if T-RE with independence sampling (T-REis) improves conformational sampling, we performed T-RE and T-REis simulations of ordered and disordered proteins using coarse-grained and atomistic models. The results demonstrate that T-REis effectively increase the replica mobility in temperatures space with minimal computational overhead, especially for folded proteins. However, enhanced mixing does not translate well into improved conformational sampling. The convergences of thermodynamic properties interested are similar, with slight improvements for T-REis of ordered systems. The study re-affirms the efficiency of T-RE does not appear to be limited by temperature diffusion, but by the inherent rates of spontaneous large-scale conformational re-arrangements. Due to its simplicity and efficacy of enhanced mixing, T-REis is expected to be more effective when incorporated with various Hamiltonian-RE protocols. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. Preparation by ion exchange and structural simulation of a new hydrogen phosphate of sodium zirconium

    International Nuclear Information System (INIS)

    Contreras R, A.; Fernandez V, S. M.; Ordonez R, E.; Perez A, M.

    2008-01-01

    It is described the method of synthesis of the τ-Zr P and the obtaining of its sodium form by ion exchange, the simulation of crystalline model and their patterns of X-ray diffraction and comparison of these with other compounds reported in the literature. (Author)

  17. Magnetic properties of Ni/Au core/shell studied by Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Sidi Bouzid, Safi, 63 4600 (Morocco); LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Av. Ibn Batouta, B.P. 1014, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France)

    2014-01-10

    The magnetic properties of ferromagnetic Ni/Au core/shell have been studied using Monte Carlo simulations within the Ising model framework. The considered Hamiltonian includes the exchange interactions between Ni–Ni, Au–Au and Ni–Au and the external magnetic field. The thermal total magnetizations and total magnetic susceptibilities of core/shell Ni/Au are computed. The critical temperature is deduced. The exchange interaction between Ni and Au atoms is obtained. In addition, the total magnetizations versus the external magnetic field and crystal filed for different temperature are also established.

  18. On lumped models for thermodynamic properties of simulated annealing problems

    International Nuclear Information System (INIS)

    Andresen, B.; Pedersen, J.M.; Salamon, P.; Hoffmann, K.H.; Mosegaard, K.; Nulton, J.

    1987-01-01

    The paper describes a new method for the estimation of thermodynamic properties for simulated annealing problems using data obtained during a simulated annealing run. The method works by estimating energy-to-energy transition probabilities and is well adapted to simulations such as simulated annealing, in which the system is never in equilibrium. (orig.)

  19. Calcium Solubility and Cation Exchange Properties in Zeoponic Soil

    Science.gov (United States)

    Beiersdorfer, Raymond E.

    1999-01-01

    An important aspect of a regenerative life support system at a Lunar or Martian outpost is the ability to produce food. Essential plant nutrients, as well as a solid support substrate, can be provided by: (1) treated Lunar or Martian regolith; (2) a synthetic soil or (3) some combination of both. A synthetic soil composed of ammonium- and potassium-saturated chinoptlolite (a zeolite mineral) and apatite, can provide slow-release fertilization of plants via dissolution and ion-exchange reactions. Previous equilibrium studies (Beiersdorfer, 1997) on mixtures of synthetic hydroxyapatite and saturated-clinoptilolite indicate that the concentrations of macro-nutrients such as ammonium, phosphorous, potassium, magnesium, and calcium are a function of the ratio of chinoptilolite to apatite in the sample and to the ratio of potassium to ammonium on the exchange sites in the clinoptilolite. Potassium, ammonium, phosphorous, and magnesium are available to plants at sufficient levels. However, calcium is deficient, due to the high degree of calcium adsorption by the clinoptilolite. Based on a series of batch-equilibration experiments, this calcium deficiency can be reduced by (1) treating the clinoptilolite with CaNO3 or (2) adding a second Ca-bearing mineral (calcite, dolomite or wollastonite) to the soil. Treating the Cp with CaNO3 results in increased Ca in solution, decreased P in solution and decreased NH4 in solution. Concentrations of K were not effected by the CaNO3 treatment. Additions of Cal, Dol and Wol changed the concentrations of Ca and P in solution in a systematic fashion. Cal has the greatest effect, Dol the least and Wol is intermediate. The changes are consistent with changes expected for a common ion effect with Ca. Higher concentrations of Ca in solution with added Cal, Dol or Wol do not result in changes in K or NH4 concentrations.

  20. Crystal structure and cation exchanging properties of a novel open framework phosphate of Ce (IV)

    Energy Technology Data Exchange (ETDEWEB)

    Bevara, Samatha; Achary, S. N., E-mail: sachary@barc.gov.in; Tyagi, A. K. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Homi Bhabha National Insitute, Anushakti Nagar, Mumbai 400094 (India); Patwe, S. J. [Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sinha, A. K. [Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Mishra, R. K.; Kumar, Amar; Kaushik, C. P. [Waste Management Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2016-05-23

    Herein we report preparation, crystal structure and ion exchanging properties of a new phosphate of tetravalent cerium, K{sub 2}Ce(PO{sub 4}){sub 2}. A monoclinic structure having framework type arrangement of Ce(PO{sub 4}){sub 6} units formed by C2O{sub 8} square-antiprism and PO{sub 4} tetrahedra is assigned for K{sub C}e(PO{sub 4}){sub 2}. The K{sup +} ions are occupied in the channels formed by the Ce(PO{sub 4})6 and provide overall charge neutrality. The unique channel type arrangements of the K+ make them exchangeable with other cations. The ion exchanging properties of K2Ce(PO4)2 has been investigated by equilibrating with solution of 90Sr followed by radiometric analysis. In optimum conditions, significant exchange of K+ with Sr2+ with Kd ~ 8000 mL/g is observed. The details of crystal structure and ion exchange properties are explained and a plausible mechanism for ion exchange is presented.

  1. Synthesis, characterization and metal adsorption properties of the new ion exchanger polymer 3-n-propyl(4-methylpyridinium) silsesquioxane chloride.

    Science.gov (United States)

    Magosso, H A; Panteleimonov, A V; Kholin, Y V; Gushikem, Y

    2006-11-01

    The preparation and anion exchange properties of 3-n-propyl(4-methylpyridinium) silsesquioxane chloride polymer are described. This new polymer was prepared by the sol-gel processing method and is designated as SiPic+Cl-. It is insoluble in water and showed an anion exchange capacity of 1.46x10(-3) mol g-1. The adsorption isotherms of ZnCl2, CdCl2 and HgCl2 were determined from aqueous solutions and the adsorption equilibria simulations fit the model of fixed bidentate centers with the absence of lateral interactions and energetic heterogeneity between them. The metal ions diffuse into the solid solution interface and are dominantly present as MCl2-(4) species for Zn(II), MCl(2-)4 and MCl-3 species for Cd(II) and MCl-3 species for Hg(II).

  2. Simulation Suggests that medical group mergers won't undermine the potential utility of health information exchanges.

    Science.gov (United States)

    Rudin, Robert S; Schneider, Eric C; Volk, Lynn A; Szolovits, Peter; Salzberg, Claudia A; Simon, Steven R; Bates, David W

    2012-03-01

    Federal and state agencies are investing substantial resources in the creation of community health information exchanges, which are consortia that enable independent health care organizations to exchange clinical data. However, under pressure to form accountable care organizations, medical groups may merge and support private health information exchanges. Such activity could reduce the potential utility of community exchanges-that is, the exchanges' capacity to share patient data across hospitals and physician practices that are independent. Simulations of care transitions based on data from ten Massachusetts communities suggest that there would have to be many such mergers to undermine the potential utility of health information exchanges. At the same time, because hospitals and the largest medical groups account for only 10-20 percent of care transitions in a community, information exchanges will still need to recruit a large proportion of the medical groups in a given community for the exchanges to maintain their usefulness in fostering information exchange across independent providers.

  3. Evolution of magnetic properties and exchange interactions in Ru doped YbCrO3

    International Nuclear Information System (INIS)

    Dalal, Biswajit; Sarkar, Babusona; De, S K; Dev Ashok, Vishal

    2016-01-01

    Magnetic properties of YbCr 1−x Ru x O 3 as a function of temperature and magnetic field have been investigated to explore the intriguing magnetic phenomena in rare-earth orthochromites. A quantitative analysis of x-ray photoelectron spectroscopy confirms the mixed valence state (Yb 3+  and Yb 2+ ) of Yb ions for the highest doped sample. Field-cooled magnetization reveals a broad peak around 75 K and then becomes zero at about 20–24 K, due to the antiparallel coupling between Cr 3+ and Yb 3+ moments. An increase of the Ru 4+ ion concentration leads to a slight increase of compensation temperature T comp from 20 to 24 K, but the Néel temperature remains constant. A larger value of the magnetic moment of Yb ions gives rise to negative magnetization at low temperature. An external magnetic field significantly modifies the temperature dependent magnetization. Simulation of temperature dependent magnetization data, below T N , based on the three (two) magnetic sub-lattice model predicts stronger intra-sublattice exchange interaction than that of inter-sublattice. Thermal hysteresis and Arrot plots suggest first order magnetic phase transition. Random substitution of Ru 4+ ion reduces the magnetic relaxation time. Weak ferromagnetic component in canted antiferromagnetic system and negative internal magnetic field cause zero-field-cooled exchange bias effect. Large magnetocrystalline anisotropy associated with Ru creates high coercivity in the Ru doped sample. A maximum value of magnetocaloric effect is found around the antiferromagnetic ordering of Yb 3+ ions. Antiferromagnetic transition at about 120 K and temperature induced magnetization reversal lead to normal and inverse magnetocaloric effects in the same material. (paper)

  4. Laboratory simulation of charge exchange-produced X-ray emission from comets.

    Science.gov (United States)

    Beiersdorfer, P; Boyce, K R; Brown, G V; Chen, H; Kahn, S M; Kelley, R L; May, M; Olson, R E; Porter, F S; Stahle, C K; Tillotson, W A

    2003-06-06

    In laboratory experiments using the engineering spare microcalorimeter detector from the ASTRO-E satellite mission, we recorded the x-ray emission of highly charged ions of carbon, nitrogen, and oxygen, which simulates charge exchange reactions between heavy ions in the solar wind and neutral gases in cometary comae. The spectra are complex and do not readily match predictions. We developed a charge exchange emission model that successfully reproduces the soft x-ray spectrum of comet Linear C/1999 S4, observed with the Chandra X-ray Observatory.

  5. Structural Breaks and Long Memory Property in Korean Won Exchange Rates: Adaptive FIGARCH Model

    Directory of Open Access Journals (Sweden)

    Young Wook Han

    2011-06-01

    Full Text Available This paper explores the issue of structural breaks and long memory property in the conditional variance process of the Korean exchange rates. To analyze the above in detail, this paper examines the dynamics of the structural breaks and the long memory in the conditional variance process of the Korean exchange returns by using the daily KRW-USD and KRW-JPY exchange rates for the period from 2000 through 2007. In particular, this paper employs the Adaptive FIGARCH model of Baillie and Morana (2009 which account for the structural breaks and the long memory property together. This paper also finds that the new Adaptive FIGARCH model outperforms the usual FIGARCH model of Baillie et al. (1996 when the structural breaks are present and that the long memory property in the conditional variance process of the Korean exchange returns is significantly reduced after the structural breaks are accounted for. Thus, these results suggest that the upward biased long memory property observed in the conditional variance process of the Korean exchange returns could partially have been imparted as a result of neglecting the structural breaks.

  6. Treatment of Simulated Soil Decontamination Waste Solution by Ferrocyanide-Anion Exchange Resin Beads

    Energy Technology Data Exchange (ETDEWEB)

    Won, Hui Jun; Kim, Min Gil; Kim, Gye Nam; Jung, Chung Hun; Park, Jin Ho; Oh, Won Zin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2005-03-15

    Preparation of ferrocyanide-anion exchange resin and adsorption test of the prepared resin on the Cs{sup -} ion were performed. Adsorption capability of the prepared resin on the Cs{sup -} ion in the simulated citric acid based soil decontamination waste solution was 4 times greater than that of the commercial cation exchange resin. Adsorption equilibrium of the prepared resin on the Cs{sup -} ion reached within 360 minutes. Adsorption capability on the Cs{sup -} ion became to decrease above the necessary Co{sup 2-} ion concentration in the experimental range. Recycling test of the spent ion exchange resin by the successive application of hydrogen peroxide and hydrazine was also performed. It was found that desorption of Cs{sup -} ion from the resin occurred to satisfy the electroneutrality condition without any degradation of the resin.

  7. Magnetic properties of exchange-coupled trilayers of amorphous rare-earth-cobalt alloys

    International Nuclear Information System (INIS)

    Wuechner, S.; Toussaint, J.C.; Voiron, J.

    1997-01-01

    From amorphous thin films from alloys of rare earths (Gd, Sm), yttrium or zirconium with cobalt we have prepared trilayers with very clean interfaces appropriate for the study of magnetic coupling. The sandwiches were typically Y-Co/Gd-Co/Y-Co and Sm-Co/X/Sm-Co ' (X=Gd-Co, Co-Zr, Co). The three individual layers are coupled magnetically by exchange interactions between cobalt moments throughout the entire sample. This coupling associated with the specific properties of the given alloy (magnetic moment, anisotropy, coercivity) leads to ferrimagnetic or ferromagnetic structures of the magnetization of adjacent layers and to novel magnetization processes. For systems consisting of magnetically hard external layers with different coercivities and a soft central layer (Sm-Co/X/Sm-Co ' , X=Gd-Co, Co-Zr), the influence of the central layer close-quote s thickness and type of the material on coupling and magnetization processes have been studied quantitatively. Numerical simulations using a one-dimensional model for describing the magnetization processes observed in sandwich systems fit the magnetization curves of these model systems particularly well. copyright 1997 The American Physical Society

  8. Laboratory simulation of heat exchange for liquids with Pr > 1: Heat transfer

    Science.gov (United States)

    Belyaev, I. A.; Zakharova, O. D.; Krasnoshchekova, T. E.; Sviridov, V. G.; Sukomel, L. A.

    2016-02-01

    Liquid metals are promising heat transfer agents in new-generation nuclear power plants, such as fast-neutron reactors and hybrid tokamaks—fusion neutron sources (FNSs). We have been investigating hydrodynamics and heat exchange of liquid metals for many years, trying to reproduce the conditions close to those in fast reactors and fusion neutron sources. In the latter case, the liquid metal flow takes place in a strong magnetic field and strong thermal loads resulting in development of thermogravitational convection in the flow. In this case, quite dangerous regimes of magnetohydrodynamic (MHD) heat exchange not known earlier may occur that, in combination with other long-known regimes, for example, the growth of hydraulic drag in a strong magnetic field, make the possibility of creating a reliable FNS cooling system with a liquid metal heat carrier problematic. There exists a reasonable alternative to liquid metals in FNS, molten salts, namely, the melt of lithium and beryllium fluorides (Flibe) and the melt of fluorides of alkali metals (Flinak). Molten salts, however, are poorly studied media, and their application requires detailed scientific substantiation. We analyze the modern state of the art of studies in this field. Our contribution is to answer the following question: whether above-mentioned extremely dangerous regimes of MHD heat exchange detected in liquid metals can exist in molten salts. Experiments and numerical simulation were performed in order to answer this question. The experimental test facility represents a water circuit, since water (or water with additions for increasing its electrical conduction) is a convenient medium for laboratory simulation of salt heat exchange in FNS conditions. Local heat transfer coefficients along the heated tube, three-dimensional (along the length and in the cross section, including the viscous sublayer) fields of averaged temperature and temperature pulsations are studied. The probe method for measurements in

  9. Electrochemically Controlled Ion-exchange Property of Carbon Nanotubes/Polypyrrole Nanocomposite in Various Electrolyte Solutions

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Daiwon [Pacific Northwest National Laboratory, 902 Battelle Boulevard P.O. Box 999 Richland WA 99352 USA; Zhu, Chengzhou [School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington 99164-2920 United States; Fu, Shaofang [School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington 99164-2920 United States; Du, Dan [School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington 99164-2920 United States; Engelhard, Mark H. [Pacific Northwest National Laboratory, 902 Battelle Boulevard P.O. Box 999 Richland WA 99352 USA; Lin, Yuehe [Pacific Northwest National Laboratory, 902 Battelle Boulevard P.O. Box 999 Richland WA 99352 USA; School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington 99164-2920 United States

    2016-09-15

    The electrochemically controlled ion-exchange properties of multi-wall carbon nanotube (MWNT)/electronically conductive polypyrrole (PPy) polymer composite in the various electrolyte solutions have been investigated. The ion-exchange behavior, rate and capacity of the electrochemically deposited polypyrrole with and without carbon nanotube (CNT) were compared and characterized using cyclic voltammetry (CV), chronoamperometry (CA), electrochemical quartz crystal microbalance (EQCM), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). It has been found that the presence of carbon nanotube backbone resulted in improvement in ion-exchange rate, stability of polypyrrole, and higher anion loading capacity per PPy due to higher surface area, electronic conductivity, porous structure of thin film, and thinner film thickness providing shorter diffusion path. Chronoamperometric studies show that electrically switched anion exchange could be completed more than 10 times faster than pure PPy thin film. The anion selectivity of CNT/PPy film is demonstrated using X-ray photoelectron spectroscopy (XPS).

  10. Exchange anisotropy and micromagnetic properties of PtMn/NiFe bilayers

    International Nuclear Information System (INIS)

    Pokhil, Taras; Linville, Eric; Mao, Sining

    2001-01-01

    Magnetic microstructure, exchange induced uniaxial and unidirectional anisotropy and structural transformation have been studied in PtMn/NiFe bilayer films and small elements as a function of annealing time. The relationship between the fcc-fct ordering phase transformation in PtMn and the development of exchange induced magnetic properties in PtMn/NiFe bilayers is complicated by the fact that the transformation occurs throughout the entire volume of the PtMn film, while the exchange between the layers is predominantly an interface effect. Consequently, the development of the exchange anisotropy should depend primarily on the character of the structural transformation at the interface between PtMn and NiFe. The purpose of this article is to correlate the volume phase transformation in PtMn to the development of exchange anisotropy and micromagnetic behavior in PtMn/NiFe bilayers. The interface structure can be inferred from the anisotropy and micromagnetic measurements, leading to a model that explains the relationship between the volume and interface transformation structures in PtMn, and magnetic properties of the bilayers. The structure and magnetic properties were characterized by x-ray diffraction, vibrating sample magnetometry, and magnetic force microscopy. [copyright] 2001 American Institute of Physics

  11. Composite sorbents of inorganic ion-exchangers and polyacrylonitrile binding matrix. Methods of modification of properties of inorganic ion-exchangers for application in column packed beds

    International Nuclear Information System (INIS)

    Sebesta, F.

    1997-01-01

    Methods of preparation of granules of inorganic ion exchangers as well as methods for improvement of granular strength of these materials are reviewed. The resulting ion exchangers are classified in three groups - 'intrinsic', supported and composite ion exchangers. Their properties are compared and possibilities of their technological application are evaluated. A new method of preparation of inorganic-organic composite sorbents of inorganic ion-exchangers and polyacrylonitrile binding matrix is described, advantages and disadvantages of such sorbents are discussed. Proposed fields of application include tratment of liquid radioactive and/or hazardous wastes, decontamination of natural water as well as analytical applications. (author)

  12. Numerical simulation of shell-side heat transfer and flow of natural circulation heat exchanger

    International Nuclear Information System (INIS)

    Xue Ruojun; Deng Chengcheng; Li Chaojun; Wang Mingyuan

    2012-01-01

    In order to analyze the influence on the heat transfer and flow characteristics of the heat exchanger model of different solving models and structures, a variety of transformation to the model equivalent for the heat exchanger was studied. In this paper, Fluent software was used to simulate the temperature-field and flow-field of the equivalent model, and investigate its heat-transferring and flow characteristics. Through comparative analysis of the distribution of temperature-field and flow-field for different models, the heat-transferring process and natural convection situation of heat exchanger were deeply understood. The results show that the temperature difference between the inside and outside of the natural circulation heat exchanger tubes is larger and the flow is more complex, so the turbulence model is the more reasonable choice. Asymmetry of tubes position makes the flow and heat transfer of the fluid on both sides to be dissymmetrical and makes the fluid interaction, and increases the role of natural convection. The complex structure of heat exchanger makes the flow and heat transfer of the fluid on both sides to be irregular to some extent when straight tubes into C-bent are transformed, and all these make the turbulence intensity increase and improve the effect of heat transfer. (authors)

  13. Simulated North Atlantic-Nordic Seas water mass exchanges in an isopycnic coordinate OGCM

    OpenAIRE

    Nilsen, Jan Even Øie; Gao, Yongqi; Drange, Helge; Furevik, Tore; Bentsen, Mats

    2003-01-01

    The variability in the volume exchanges between the North Atlantic and the Nordic Seas during the last 50 years is investigated using a synoptic forced, global version of the Miami Isopycnic Coordinate Ocean Model (MICOM). The simulated volume fluxes agree with the existing observations. The net volume flux across the Faroe-Shetland Channel (FSC) is positively correlated with the net flux through the Denmark Strait (DS; R = 0.74 for 3 years low pass filtering), but negatively correlated with ...

  14. 26 CFR 1.1031(a)-2 - Additional rules for exchanges of personal property.

    Science.gov (United States)

    2010-04-01

    ... furniture, fixtures, and equipment (asset class 00.11), (ii) Information systems (computers and peripheral... product class within Sectors 31, 32, and 33 (pertaining to manufacturing industries) of the North American... the nonrecognition rules of section 1031 do not apply to an exchange of one kind or class of property...

  15. The influence of activation of heterogeneous ion-exchange membranes on their electrochemical properties

    Czech Academy of Sciences Publication Activity Database

    Brožová, Libuše; Křivčík, J.; Neděla, D.; Kysela, V.; Žitka, Jan

    2015-01-01

    Roč. 56, č. 12 (2015), s. 3228-3232 ISSN 1944-3994. [International Conference on Membrane and Electromembrane Processes - MELPRO 2014. Prague, 18.05.2014-21.05.2014] Institutional support: RVO:61389013 Keywords : heterogeneous ion-exchange membranes * electrochemical properties * activation Subject RIV: JP - Industrial Processing Impact factor: 1.272, year: 2015

  16. Finite Element Simulation of the Shear Effect of Ultrasonic on Heat Exchanger Descaling

    Science.gov (United States)

    Lu, Shaolv; Wang, Zhihua; Wang, Hehui

    2018-03-01

    The shear effect on the interface of metal plate and its attached scale is an important mechanism of ultrasonic descaling, which is caused by the different propagation speed of ultrasonic wave in two different mediums. The propagating of ultrasonic wave on the shell is simulated based on the ANSYS/LS-DYNA explicit dynamic analysis. The distribution of shear stress in different paths under ultrasonic vibration is obtained through the finite element analysis and it reveals the main descaling mechanism of shear effect. The simulation result is helpful and enlightening to the reasonable design and the application of the ultrasonic scaling technology on heat exchanger.

  17. Numerical simulation of calcium sulfate (CaSO4) fouling in the plate heat exchanger

    Science.gov (United States)

    Xu, Zhiming; Zhao, Yu; Han, Zhimin; Wang, Jingtao

    2018-07-01

    Plate heat exchanger is a widely used apparatus in the industrial production processes. Through a numerical simulation method, this paper calculates the deposition rate of CaSO4 fouling on heat transfer surfaces of the plate heat exchanger under saturation in the bulk. The effects of CaSO4 concentration in the range 0.7 kg/m3 to 1.5 kg/m3, inlet flow velocity under turbulent flow, and the fluid's inlet temperature from 288 K to 328 K on the deposition rate, removal mass rate and fouling resistance are investigated. The simulation results are compared with the experimental results showing similar trend. The simulation results show that the concentration and the flow velocity affect significantly the fouling characteristics in the plate heat exchanger. The deposition mass rate, removal mass rate, and asymptotic value of fouling resistance all increase with the increase in CaSO4 concentration and the inlet temperature of the hot fluid, while the asymptotic value of fouling resistance decreases with the increasing of inlet flow velocity. The influence of the inlet temperature of cold fluid may be negligible.

  18. Numerical simulation of calcium sulfate (CaSO4) fouling in the plate heat exchanger

    Science.gov (United States)

    Xu, Zhiming; Zhao, Yu; Han, Zhimin; Wang, Jingtao

    2018-01-01

    Plate heat exchanger is a widely used apparatus in the industrial production processes. Through a numerical simulation method, this paper calculates the deposition rate of CaSO4 fouling on heat transfer surfaces of the plate heat exchanger under saturation in the bulk. The effects of CaSO4 concentration in the range 0.7 kg/m3 to 1.5 kg/m3, inlet flow velocity under turbulent flow, and the fluid's inlet temperature from 288 K to 328 K on the deposition rate, removal mass rate and fouling resistance are investigated. The simulation results are compared with the experimental results showing similar trend. The simulation results show that the concentration and the flow velocity affect significantly the fouling characteristics in the plate heat exchanger. The deposition mass rate, removal mass rate, and asymptotic value of fouling resistance all increase with the increase in CaSO4 concentration and the inlet temperature of the hot fluid, while the asymptotic value of fouling resistance decreases with the increasing of inlet flow velocity. The influence of the inlet temperature of cold fluid may be negligible.

  19. Simulations of thermal-hydraulic processes in heat exchangers- station of the cogeneration power plant

    Energy Technology Data Exchange (ETDEWEB)

    Studovic, M.; Stevanovic, V.; Ilic, M.; Nedeljkovic, S. [Faculty of Mechanical Engineering of Belgrade (Croatia)

    1995-12-31

    Design of the long district heating system to Belgrade (base load 580 MJ/s) from Thermal Power Station `Nikola Tesla A`, 30 km southwest from the present gas/oil burning boilers in New Belgrade, is being conducted. The mathematical model and computer code named TRP are developed for the prediction of the design basis parameters of heat exchangers station, as well as for selection of protection devices and formulation of operating procedures. Numerical simulations of heat exchangers station are performed for various transient conditions: up-set and abnormal. Physical model of multi-pass, shell and tube heat exchanger in the station represented is by unique steam volume, and with space discretised nodes both for water volume and tube walls. Heat transfer regimes on steam and water side, as well as hydraulic calculation were performed in accordance with TEMA standards for transient conditions on both sides, and for each node on water side. Mathematical model is based on balance equations: mass and energy for lumped parameters on steam side, and energy balances for tube walls and water in each node. Water mass balance is taken as boundary/initial condition or as specified control function. The physical model is proposed for (s) heat exchangers in the station and (n) water and wall volumes. Therefore, the mathematical model consists of 2ns+2, non-linear differential equations, including equations of state for water, steam and tube material, and constitutive equations for heat transfer on steam and water side, solved by the Runge-Kutt method. Five scenarios of heat exchangers station behavior have been simulated with the TRP code and obtained results are presented. (author)

  20. Organic iodine removal from simulated dissolver off-gas systems utilizing silver-exchanged mordenite

    International Nuclear Information System (INIS)

    Jubin, R.T.

    1981-01-01

    The removal of methyl iodide by adsorption onto silver mordenite was studied using a simulated off-gas from the fuel dissolution step of a nuclear fuel reprocessing plant. The adsorption of methyl iodide on silver mordenite was examined for the effect of NO/sub x/, humidity, iodine concentration, filter temperature, silver loadings and filter pretreatment. The highest iodine loading achieved in these tests was 142 mg CH 3 I per g of substrate on fully exchanged zeolite, approximately the same as elemental iodine loadings. A filter using fully exchanged silver mordenite operating at 200 0 C obtained higher iodine loadings than a similar filter operating at 150 0 C. Pretreatment of the sorbent bed with hydrogen rather than dry air, at a temperature of 200 0 C, also improved the loading. Variations in the methyl iodide concentration had minimal effects on the overall loading. Filters exposed to moist air streams attained higher loadings than those in contact with dry air. Partially exchanged silver mordenite achieved higher silver utilizations than the fully exchanged material. The partially exchanged mordenite also achieved higher loadings at 200 0 C than at 250 0 C. The iodine loaded onto these beds was not stripped at 500 0 C by either 4.5% hydrogen or 100% hydrogen; however, the iodine could be removed by air at 500 0 C, and the bed could be reloaded. A study of the regeneration characteristics of fully exchanged silver mordenite indicates limited adsorbent capacity after complete removal of the iodine with 4.5% hydrogen in the regeneration gas stream at 500 0 C. The loss of adsorbent capacity is much higher for silver mordenite regenerated in a stainless steel filter housing than in a glass filter housing

  1. Magnetic properties of soft layer/FePt-MgO exchange coupled composite Perpendicular recording media

    Institute of Scientific and Technical Information of China (English)

    Yin Jin-Hua; Takao Suzuki; Pan Li-Qing

    2008-01-01

    The magnetic properties of exchange coupled composite(ECC)media that are composed of perpendicular magnetic recording media FePt-MgO and two kinds of soft layers have been studied by using an x-ray diffractometer,a polar Kerr magneto-optical system(PMOKE)and a vibrating sample magnetometer(VSM).The results show that ECC media can reduce the coercivities of perpendicular magnetic recording media FePt-MgO.The ECC media with granular-type soft layers have weaker exchange couplings between magnetic grains and the magnetization process,for ECC media of this kind mainly follow the Stoner-Wohlfarth model.

  2. Use of genetic algorithm to identify thermophysical properties of deposited fouling in heat exchanger tubes

    International Nuclear Information System (INIS)

    Adili, Ali; Ben Salah, Mohieddine; Kerkeni, Chekib; Ben Nasrallah, Sassi

    2009-01-01

    At high temperature, the circulation of fluid in heat exchangers provides a tendency for fouling accumulation to take place on the internal surface of tubes. This paper shows an experimental process of thermophysical properties estimation of the fouling deposited on internal surface of a heat exchanger tube using genetic algorithms (GAs). The genetic algorithm is used to minimize an objective function containing calculated and measured temperatures. The experimental bench using a photothermal method with a finite width pulse heat excitation is used and the estimated parameters are obtained with high accuracy

  3. Development of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology.

    Science.gov (United States)

    Thibault, J C; Roe, D R; Eilbeck, K; Cheatham, T E; Facelli, J C

    2015-01-01

    Biomolecular simulations aim to simulate structure, dynamics, interactions, and energetics of complex biomolecular systems. With the recent advances in hardware, it is now possible to use more complex and accurate models, but also reach time scales that are biologically significant. Molecular simulations have become a standard tool for toxicology and pharmacology research, but organizing and sharing data - both within the same organization and among different ones - remains a substantial challenge. In this paper we review our recent work leading to the development of a comprehensive informatics infrastructure to facilitate the organization and exchange of biomolecular simulations data. Our efforts include the design of data models and dictionary tools that allow the standardization of the metadata used to describe the biomedical simulations, the development of a thesaurus and ontology for computational reasoning when searching for biomolecular simulations in distributed environments, and the development of systems based on these models to manage and share the data at a large scale (iBIOMES), and within smaller groups of researchers at laboratory scale (iBIOMES Lite), that take advantage of the standardization of the meta data used to describe biomolecular simulations.

  4. Simulation of embedded heat exchangers of solar aided ground source heat pump system

    Institute of Scientific and Technical Information of China (English)

    王芳; 郑茂余; 邵俊鹏; 李忠建

    2008-01-01

    Aimed at unbalance of soil temperature field of ground source heat pump system, solar aided energy storage system was established. In solar assisted ground-source heat pump (SAGSHP) system with soil storage, solar energy collected in three seasons was stored in the soil by vertical U type soil exchangers. The heat abstracted by the ground-source heat pump and collected by the solar collector was employed to heating. Some of the soil heat exchangers were used to store solar energy in the soil so as to be used in next winter after this heating period; and the others were used to extract cooling energy directly in the soil by circulation pump for air conditioning in summer. After that solar energy began to be stored in the soil and ended before heating period. Three dimensional dynamic numerical simulations were built for soil and soil heat exchanger through finite element method. Simulation was done in different strata month by month. Variation and restoration of soil temperature were studied. Economy and reliability of long term SAGSHP system were revealed. It can be seen that soil temperature is about 3 ℃ higher than the original one after one year’s running. It is beneficial for the system to operate for long period.

  5. Functional Dynamics of Hexameric Helicase Probed by Hydrogen Exchange and Simulation

    Science.gov (United States)

    Radou, Gaël; Dreyer, Frauke N.; Tuma, Roman; Paci, Emanuele

    2014-01-01

    The biological function of large macromolecular assemblies depends on their structure and their dynamics over a broad range of timescales; for this reason, it is a significant challenge to investigate these assemblies using conventional experimental techniques. One of the most promising experimental techniques is hydrogen-deuterium exchange detected by mass spectrometry. Here, we describe to our knowledge a new computational method for quantitative interpretation of deuterium exchange kinetics and apply it to a hexameric viral helicase P4 that unwinds and translocates RNA into a virus capsid at the expense of ATP hydrolysis. Room-temperature dynamics probed by a hundred nanoseconds of all-atom molecular dynamics simulations is sufficient to predict the exchange kinetics of most sequence fragments and provide a residue-level interpretation of the low-resolution experimental results. The strategy presented here is also a valuable tool to validate experimental data, e.g., assignments, and to probe mechanisms that cannot be observed by x-ray crystallography, or that occur over timescales longer than those that can be realistically simulated, such as the opening of the hexameric ring. PMID:25140434

  6. A Monte Carlo simulation of the exchange reaction between gaseous molecules and the atoms on a heterogeneous solid surface

    International Nuclear Information System (INIS)

    Imai, Hisao

    1980-01-01

    A method of the Monte Carlo simulation of the isotopic exchange reaction between gaseous molecules and the atoms on an arbitrarily heterogeneous solid surface is described by employing hydrogen as an example. (author)

  7. Mass transfer model liquid phase catalytic exchange column simulation applicable to any column composition profile

    Energy Technology Data Exchange (ETDEWEB)

    Busigin, A. [NITEK USA Inc., Ocala, FL (United States)

    2015-03-15

    Liquid Phase Catalytic Exchange (LPCE) is a key technology used in water detritiation systems. Rigorous simulation of LPCE is complicated when a column may have both hydrogen and deuterium present in significant concentrations in different sections of the column. This paper presents a general mass transfer model for a homogenous packed bed LPCE column as a set of differential equations describing composition change, and equilibrium equations to define the mass transfer driving force within the column. The model is used to show the effect of deuterium buildup in the bottom of an LPCE column from non-negligible D atom fraction in the bottom feed gas to the column. These types of calculations are important in the design of CECE (Combined Electrolysis and Catalytic Exchange) water detritiation systems.

  8. Development of an integral computer code for simulation of heat exchangers

    International Nuclear Information System (INIS)

    Horvat, A.; Catton, I.

    2001-01-01

    Heat exchangers are one of the basic installations in power and process industries. The present guidelines provide an ad-hoc solution to certain design problems. A unified approach based on simultaneous modeling of thermal-hydraulics and structural behavior does not exist. The present paper describes the development of integral numerical code for simulation of heat exchangers. The code is based on Volume Averaging Technique (VAT) for porous media flow modeling. The calculated values of the whole-section drag and heat transfer coefficients show an excellent agreement with already published values. The matching results prove the correctness of the selected approach and verify the developed numerical code used for this calculation.(author)

  9. Modal functions. Properties and application for simulation of subject regions

    International Nuclear Information System (INIS)

    Rudkevich, A.V.

    1988-01-01

    New type of information structures for simulation of undefined information in information retrieval systems is suggested. Main properties of modal functions have been proved. Algorithm of their applications for data retrieval is presented. 9 refs

  10. Properties of Syntactic Foam for Simulation of Mechanical Insults.

    Energy Technology Data Exchange (ETDEWEB)

    Hubbard, Neal Benson [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Haulenbeek, Kimberly K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Spletzer, Matthew A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Ortiz, Lyndsy [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-02-01

    Syntactic foam encapsulation protects sensitive components. The energy mitigated by the foam is calculated with numerical simulations. The properties of a syntactic foam consisting of a mixture of an epoxy-rubber adduct and glass microballoons are obtained from published literature and test results. The conditions and outcomes of the tests are discussed. The method for converting published properties and test results to input for finite element models is described. Simulations of the test conditions are performed to validate the inputs.

  11. Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite

    Energy Technology Data Exchange (ETDEWEB)

    Zarzycki, Piotr [Energy; Institute; Rosso, Kevin M. [Pacific Northwest

    2017-06-15

    Understanding Fe(II)-catalyzed transformations of Fe(III)- (oxyhydr)oxides is critical for correctly interpreting stable isotopic distributions and for predicting the fate of metal ions in the environment. Recent Fe isotopic tracer experiments have shown that goethite undergoes rapid recrystallization without phase change when exposed to aqueous Fe(II). The proposed explanation is oxidation of sorbed Fe(II) and reductive Fe(II) release coupled 1:1 by electron conduction through crystallites. Given the availability of two tracer exchange data sets that explore pH and particle size effects (e.g., Handler et al. Environ. Sci. Technol. 2014, 48, 11302-11311; Joshi and Gorski Environ. Sci. Technol. 2016, 50, 7315-7324), we developed a stochastic simulation that exactly mimics these experiments, while imposing the 1:1 constraint. We find that all data can be represented by this model, and unifying mechanistic information emerges. At pH 7.5 a rapid initial exchange is followed by slower exchange, consistent with mixed surface- and diffusion-limited kinetics arising from prominent particle aggregation. At pH 5.0 where aggregation and net Fe(II) sorption are minimal, that exchange is quantitatively proportional to available particle surface area and the density of sorbed Fe(II) is more readily evident. Our analysis reveals a fundamental atom exchange rate of ~10-5 Fe nm-2 s-1, commensurate with some of the reported reductive dissolution rates of goethite, suggesting Fe(II) release is the rate-limiting step in the conduction mechanism during recrystallization.

  12. A methodology for determining the dynamic exchange of resources in nuclear fuel cycle simulation

    Energy Technology Data Exchange (ETDEWEB)

    Gidden, Matthew J., E-mail: gidden@iiasa.ac.at [International Institute for Applied Systems Analysis, Schlossplatz 1, A-2361 Laxenburg (Austria); University of Wisconsin – Madison, Department of Nuclear Engineering and Engineering Physics, Madison, WI 53706 (United States); Wilson, Paul P.H. [University of Wisconsin – Madison, Department of Nuclear Engineering and Engineering Physics, Madison, WI 53706 (United States)

    2016-12-15

    Highlights: • A novel fuel cycle simulation entity interaction mechanism is proposed. • A framework and implementation of the mechanism is described. • New facility outage and regional interaction scenario studies are described and analyzed. - Abstract: Simulation of the nuclear fuel cycle can be performed using a wide range of techniques and methodologies. Past efforts have focused on specific fuel cycles or reactor technologies. The CYCLUS fuel cycle simulator seeks to separate the design of the simulation from the fuel cycle or technologies of interest. In order to support this separation, a robust supply–demand communication and solution framework is required. Accordingly an agent-based supply-chain framework, the Dynamic Resource Exchange (DRE), has been designed implemented in CYCLUS. It supports the communication of complex resources, namely isotopic compositions of nuclear fuel, between fuel cycle facilities and their managers (e.g., institutions and regions). Instances of supply and demand are defined as an optimization problem and solved for each timestep. Importantly, the DRE allows each agent in the simulation to independently indicate preference for specific trading options in order to meet both physics requirements and satisfy constraints imposed by potential socio-political models. To display the variety of possible simulations that the DRE enables, example scenarios are formulated and described. Important features include key fuel-cycle facility outages, introduction of external recycled fuel sources (similar to the current mixed oxide (MOX) fuel fabrication facility in the United States), and nontrivial interactions between fuel cycles existing in different regions.

  13. A methodology for determining the dynamic exchange of resources in nuclear fuel cycle simulation

    International Nuclear Information System (INIS)

    Gidden, Matthew J.; Wilson, Paul P.H.

    2016-01-01

    Highlights: • A novel fuel cycle simulation entity interaction mechanism is proposed. • A framework and implementation of the mechanism is described. • New facility outage and regional interaction scenario studies are described and analyzed. - Abstract: Simulation of the nuclear fuel cycle can be performed using a wide range of techniques and methodologies. Past efforts have focused on specific fuel cycles or reactor technologies. The CYCLUS fuel cycle simulator seeks to separate the design of the simulation from the fuel cycle or technologies of interest. In order to support this separation, a robust supply–demand communication and solution framework is required. Accordingly an agent-based supply-chain framework, the Dynamic Resource Exchange (DRE), has been designed implemented in CYCLUS. It supports the communication of complex resources, namely isotopic compositions of nuclear fuel, between fuel cycle facilities and their managers (e.g., institutions and regions). Instances of supply and demand are defined as an optimization problem and solved for each timestep. Importantly, the DRE allows each agent in the simulation to independently indicate preference for specific trading options in order to meet both physics requirements and satisfy constraints imposed by potential socio-political models. To display the variety of possible simulations that the DRE enables, example scenarios are formulated and described. Important features include key fuel-cycle facility outages, introduction of external recycled fuel sources (similar to the current mixed oxide (MOX) fuel fabrication facility in the United States), and nontrivial interactions between fuel cycles existing in different regions.

  14. 26 CFR 1.168(h)-1 - Like-kind exchanges involving tax-exempt use property.

    Science.gov (United States)

    2010-04-01

    ... property. 1.168(h)-1 Section 1.168(h)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE... and Corporations § 1.168(h)-1 Like-kind exchanges involving tax-exempt use property. (a) Scope. (1... property (as defined in section 168(h)) at the time of the transfer; and (ii) Property that does not become...

  15. Cladding properties under simulated fuel pin transients

    International Nuclear Information System (INIS)

    Hunter, C.W.; Johnson, G.D.

    1975-01-01

    A description is given of the HEDL fuel pin testing program utilizing a recently developed Fuel Cladding Transient Tester (FCTT) to generate the requisite mechanical property information on irradiated and unirradiated fast reactor fuel cladding under temperature ramp conditions. The test procedure is described, and data are presented

  16. Properties of Exchange Coupled All-garnet Magneto-Optic Thin Film Multilayer Structures

    Directory of Open Access Journals (Sweden)

    Mohammad Nur-E-Alam

    2015-04-01

    Full Text Available The effects of exchange coupling on magnetic switching properties of all-garnet multilayer thin film structures are investigated. All-garnet structures are fabricated by sandwiching a magneto-soft material of composition type Bi1.8Lu1.2Fe3.6Al1.4O12 or Bi3Fe5O12:Dy2O3 in between two magneto-hard garnet material layers of composition type Bi2Dy1Fe4Ga1O12 or Bi2Dy1Fe4Ga1O12:Bi2O3. The fabricated RF magnetron sputtered exchange-coupled all-garnet multilayers demonstrate a very attractive combination of magnetic properties, and are of interest for emerging applications in optical sensors and isolators, ultrafast nanophotonics and magneto-plasmonics. An unconventional type of magnetic hysteresis behavior not observed previously in magnetic garnet thin films is reported and discussed.

  17. Properties of Exchange Coupled All-garnet Magneto-Optic Thin Film Multilayer Structures

    Science.gov (United States)

    Nur-E-Alam, Mohammad; Vasiliev, Mikhail; Kotov, Viacheslav A.; Balabanov, Dmitry; Akimov, Ilya; Alameh, Kamal

    2015-01-01

    The effects of exchange coupling on magnetic switching properties of all-garnet multilayer thin film structures are investigated. All-garnet structures are fabricated by sandwiching a magneto-soft material of composition type Bi1.8Lu1.2Fe3.6Al1.4O12 or Bi3Fe5O12:Dy2O3 in between two magneto-hard garnet material layers of composition type Bi2Dy1Fe4Ga1O12 or Bi2Dy1Fe4Ga1O12:Bi2O3. The fabricated RF magnetron sputtered exchange-coupled all-garnet multilayers demonstrate a very attractive combination of magnetic properties, and are of interest for emerging applications in optical sensors and isolators, ultrafast nanophotonics and magneto-plasmonics. An unconventional type of magnetic hysteresis behavior not observed previously in magnetic garnet thin films is reported and discussed. PMID:28788043

  18. Simulating forest productivity and surface-atmosphere carbon exchange in the BOREAS study region.

    Science.gov (United States)

    Kimball, John S.; Thornton, Peter E.; White, Mike A.; Running, Steven W.

    1997-01-01

    A process-based, general ecosystem model (BIOME-BGC) was used to simulate daily gross primary production, maintenance and heterotrophic respiration, net primary production and net ecosystem carbon exchange of boreal aspen, jack pine and black spruce stands. Model simulations of daily net carbon exchange of the ecosystem (NEE) explained 51.7% (SE = 1.32 g C m(-2) day(-1)) of the variance in daily NEE derived from stand eddy flux measurements of CO(2) during 1994. Differences between measured and simulated results were attributed to several factors including difficulties associated with measuring nighttime CO(2) fluxes and model assumptions of site homogeneity. However, comparisons between simulations and field data improved markedly at coarser time-scales. Model simulations explained 66.1% (SE = 0.97 g C m(-2) day(-1)) of the variance in measured NEE when 5-day means of daily results were compared. Annual simulations of aboveground net primary production ranged from 0.6-2.4 Mg C ha(-1) year(-1) and were concurrent with results derived from tree increment core measurements and allometric equations. Model simulations showed that all of the sites were net sinks (0.1-4.1 Mg C ha(-1) year(-1)) of atmospheric carbon for 1994. Older conifer stands showed narrow margins between uptake of carbon by net photosynthesis and carbon release through respiration. Younger stands were more productive than older stands, primarily because of lower maintenance respiration costs. However, all sites appeared to be less productive than temperate forests. Productivity simulations were strongly linked to stand morphology and site conditions. Old jack pine and aspen stands showed decreased productivity in response to simulated low soil water contents near the end of the 1994 growing season. Compared with the aspen stand, the jack pine stand appeared better adapted to conserve soil water through lower daily evapotranspiration losses but also exhibited a narrower margin between daily net

  19. Comparison of organic and inorganic ion exchangers for removal of cesium and strontium from simulated and actual Hanford 241-AW-101 DSSF tank waste

    International Nuclear Information System (INIS)

    Brown, G.N.; Bray, L.A.; Carlson, C.D.

    1996-04-01

    A number of organic and inorganic exchangers are being developed and evaluated for cesium removal from Hanford tank wastes. The exchangers of interest that are investigated in this work include powdered (IONSIV reg-sign IE-910; referred to as IE-910) and engineered (IONSIV reg-sign IE-911; referred to as IE-911) forms of the crystalline silico-titanate (CST) inorganic sorbent developed by Sandia National Laboratories (SNL)/Texas A and M and prepared by UOP; a phenol-formaldehyde (CS-100) resin developed by Rohm and Haas; a resorcinol-formaldehyde (R-F) polymer developed at the Westinghouse Savannah River Company (WSRC) and produced by Boulder Scientific; an inorganic zeolite exchanger produced by UOP (IONSIV reg-sign TIE-96; referred to as TIE-96); an inorganic sodium titanate produced by Allied Signal/Texas A and M (NaTi); and a macrocyclic organic resin developed and produced by IBC Advanced Technologies (SuperLig reg-sign 644; referred to as SL-644). Several of these materials are still under development and may not be in the optimal form. The work described in this report involves the direct comparison of the ion exchange materials for the pretreatment of actual and simulated Hanford tank waste. Data on the performance of all of the exchangers with simulated and actual double shell slurry feed (DSSF) is included. The DSSF waste is a mixture of the supernate from tanks 101-AW (70%), 106-AP (20%) and 102-AP (10%). The comparative parameters include radionuclide removal efficiency under a variety of conditions and material properties (e.g., bed density and percent removable water). Cesium and strontium distribution (K d ), lambda (λ = K d x ρ b ), and decontamination factors (DF) are compared as a function of exchanger contact duration, solution composition (Na and Cs concentration), exchanger/waste phase ratio, and multiple sequential contacts

  20. Computer simulations of the mechanical properties of metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs

    1999-01-01

    Atomic-scale computer simulations can be used to gain a better understanding of the mechanical properties of materials. In this paper we demonstrate how this can be done in the case of nanocrystalline copper, and give a brief overview of how simulations may be extended to larger length scales....... Nanocrystline metals are metals with grain sizes in the nanometre range, they have a number of technologically interesting properties such as much increased hardness and yield strength. Our simulations show that the deformation mechanisms are different in these materials than in coarse-grained materials...

  1. Characterization of photosynthetic gas exchange in leaves under simulated adaxial and abaxial surfaces alternant irradiation.

    Science.gov (United States)

    Zhang, Zi-Shan; Li, Yu-Ting; Gao, Hui-Yuan; Yang, Cheng; Meng, Qing-Wei

    2016-07-05

    Previous investigations on photosynthesis have been performed on leaves irradiated from the adaxial surface. However, leaves usually sway because of wind. This action results in the alternating exposure of both the adaxial and abaxial surfaces to bright sunlight. To simulate adaxial and abaxial surfaces alternant irradiation (ad-ab-alt irradiation), the adaxial or abaxial surface of leaves were exposed to light regimes that fluctuated between 100 and 1,000 μmol m(-2) s(-1). Compared with constant adaxial irradiation, simulated ad-ab-alt irradiation suppressed net photosynthetic rate (Pn) and transpiration (E) but not water use efficiency. These suppressions were aggravated by an increase in alternant frequency of the light intensity. When leaves were transferred from constant light to simulated ad-ab-alt irradiation, the maximum Pn and E during the high light period decreased, but the rate of photosynthetic induction during this period remained constant. The sensitivity of photosynthetic gas exchange to simulated ad-ab-alt irradiation was lower on abaxial surface than adaxial surface. Under simulated ad-ab-alt irradiation, higher Pn and E were measured on abaxial surface compared with adaxial surface. Therefore, bifacial leaves can fix more carbon than leaves with two "sun-leaf-like" surfaces under ad-ab-alt irradiation. Photosynthetic research should be conducted under dynamic conditions that better mimic nature.

  2. Multiscale simulation of mechanical properties of TiNb alloy

    Science.gov (United States)

    Nikonov, A. Yu.

    2017-12-01

    The article presents a numerical simulation of the mechanical properties of a Ti-Nb β-alloy on three different scales. The ab-initio approach is used to estimate the concentrations of the Ti alloy with required elastic properties. On the basis of molecular dynamics simulation, we calculate the adhesive force between individual particles of the alloy. The calculated dependence is implemented within the movable cellular automata method to determine the mechanical properties of Ti-Nb depending on the interparticle free space.

  3. Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory.

    Science.gov (United States)

    Shiga, Motoyuki; Masia, Marco

    2013-07-28

    In this paper, we lay the foundations for a new method that allows multilevel simulations of a diffusive system, i.e., a system where a flux of particles through the boundaries might disrupt the primary region. The method is based on the use of flexible restraints that maintain the separation between inner and outer particles. It is shown that, by introducing a bias potential that accounts for the exchange symmetry of the system, the correct statistical distribution is preserved. Using a toy model consisting of non-interacting particles in an asymmetric potential well, we prove that the method is formally exact, and that it could be simplified by considering only up to a couple of particle exchanges without a loss of accuracy. A real-world test is then made by considering a hybrid MM(∗)/MM calculation of cesium ion in water. In this case, the single exchange approximation is sound enough that the results superimpose to the exact solutions. Potential applications of this method to many different hybrid QM/MM systems are discussed, as well as its limitations and strengths in comparison to existing approaches.

  4. Simulation and experiment on the thermal performance of U-vertical ground coupled heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xinguo; Chen, Zhihao; Zhao, Jun [Department of Thermal Engineering, School of Mechanical Engineering, Tianjin University, Tianjin 300072 (China)

    2006-10-15

    This paper presented both the numerical simulations and experiments on the thermal performance of U-vertical ground coupled heat exchanger (UGCHE). The variation of the ground temperature and heat balance of the system were analyzed and compared in different operation modes in the numerical simulation. Experiments on the operation performance of the ground-coupled heat pump (GCHP) with the UGCHE were carried out. It shows that the ground source can be used as the heat source/sink for GCHP systems to have higher efficiency in saving energy. To preserve the ground resource for the sustainable utilization as heat source/sink, the heat emitted to ground and heat extracted from ground should be balanced. (author)

  5. A study on experiment and numerical simulation of heat exchanger in heating furnace

    Directory of Open Access Journals (Sweden)

    Z. C. Lv

    2018-01-01

    Full Text Available In this paper, air preheater is used the research object and its heat transfer law is studied by experiment and numerical simulation. The experimental data showed that with the increases of inlet air velocity, the comprehensive heat transfer coefficient and heat transfer efficiency increase, but the temperature efficiency decreases and the resistance loss on the air side increases. The numerical simulation results showed that the larger the diameter of the tube, the better the heat transfer effect. When horizontal spacing in the range of 290 - 305 mm and longitudinal spacing is 70 - 90 mm, the heat transfer effect is best. The optimized heat exchanger structure is that diameter is 60 mm, horizontal spacing is 300 mm, longitudinal spacing is 90 mm. As the inlet air flow rate increases, the heat transfer efficiency increases, but the temperature efficiency decreases and the resistance loss on the air side increases.

  6. A computer code simulating multistage chemical exchange column under wide range of operating conditions

    International Nuclear Information System (INIS)

    Yamanishi, Toshihiko; Okuno, Kenji

    1996-09-01

    A computer code has been developed to simulate a multistage CECE(Combined Electrolysis Chemical Exchange) column. The solution of basic equations can be found out by the Newton-Raphson method. The independent variables are the atom fractions of D and T in each stage for the case where H is dominant within the column. These variables are replaced by those of H and T under the condition that D is dominant. Some effective techniques have also been developed to get a set of solutions of the basic equations: a setting procedure of initial values of the independent variables; and a procedure for the convergence of the Newton-Raphson method. The computer code allows us to simulate the column behavior under a wide range of the operating conditions. Even for a severe case, where the dominant species changes along the column height, the code can give a set of solutions of the basic equations. (author)

  7. Design and simulation of heat exchangers using Aspen HYSYS, and Aspen exchanger design and rating for paddy drying application

    Science.gov (United States)

    Janaun, J.; Kamin, N. H.; Wong, K. H.; Tham, H. J.; Kong, V. V.; Farajpourlar, M.

    2016-06-01

    Air heating unit is one of the most important parts in paddy drying to ensure the efficiency of a drying process. In addition, an optimized air heating unit does not only promise a good paddy quality, but also save more for the operating cost. This study determined the suitable and best specifications heating unit to heat air for paddy drying in the LAMB dryer. In this study, Aspen HYSYS v7.3 was used to obtain the minimum flow rate of hot water needed. The resulting data obtained from Aspen HYSYS v7.3 were used in Aspen Exchanger Design and Rating (EDR) to generate heat exchanger design and costs. The designs include shell and tubes and plate heat exchanger. The heat exchanger was designed in order to produce various drying temperatures of 40, 50, 60 and 70°C of air with different flow rate, 300, 2500 and 5000 LPM. The optimum condition for the heat exchanger were found to be plate heat exchanger with 0.6 mm plate thickness, 198.75 mm plate width, 554.8 mm plate length and 11 numbers of plates operating at 5000 LPM air flow rate.

  8. Gas Exchange and Mechanical Properties of the Lung in Miners with Severe Concomitant Injury

    Directory of Open Access Journals (Sweden)

    V. V. Moroz

    2007-01-01

    Full Text Available Objective: to study the specific features of pulmonary gas exchange and mechanical properties in various manifestations of respiratory failure in miners with severe concomitant injury, who have a service length of 10 years or more, in order to optimize respiratory support.Subjects and methods. Pulmonary gas exchange and mechanical properties were studied over time in the presence of respiratory failure (acute lung injury/acute respiratory distress syndrome in 34 miners and 36 victims (a control group with severe concomitant injury who had no underground service length. Both groups were matched in age, severity and nature of traumatic lesions and surgical interventions. Pulmonary gas exchange and mechanical properties were evaluated by the following indices: oxygen fraction in an inspired gas mixture; hemoglobin saturation and partial arterial blood oxygen and carbon dioxide tension with the alveolar-arterial gradient being calculated by the oxygen level; oxygenation index; intrapulmonary shunting; statistical compliance and airways resistance.Results. The studies demonstrated that the miners, as compared with the controls, had more pronounced gas exchange changes within 5—7 post-traumatic days; later on (days 7—9 the above differences were undetectable. Impaired pulmonary mechanical properties in the miners persisted throughout the study while in the control group, their recovery started just on day 3. The course of respiratory failure in the miners was attributable to the baseline external respiratory function. Their respiratory support was performed during 14.5±1.4 days versus 9.5±1.9 days in the controls. In the miners, the mean bed-days at an intensive care unit were 18.5±2.2 whereas in the controls those were 12.3±2.1.Conclusion. More significant impairments of pulmonary gas exchange and mechanical properties are seen in the miners due to the background changes in external respiratory function in the development of respiratory

  9. Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence

    International Nuclear Information System (INIS)

    Kamberaj, Hiqmet

    2015-01-01

    In this paper, we present a new method based on swarm particle social intelligence for use in replica exchange molecular dynamics simulations. In this method, the replicas (representing the different system configurations) are allowed communicating with each other through the individual and social knowledge, in additional to considering them as a collection of real particles interacting through the Newtonian forces. The new method is based on the modification of the equations of motion in such way that the replicas are driven towards the global energy minimum. The method was tested for the Lennard-Jones clusters of N = 4,  5, and 6 atoms. Our results showed that the new method is more efficient than the conventional replica exchange method under the same practical conditions. In particular, the new method performed better on optimizing the distribution of the replicas among the thermostats with time and, in addition, ergodic convergence is observed to be faster. We also introduce a weighted histogram analysis method allowing analyzing the data from simulations by combining data from all of the replicas and rigorously removing the inserted bias

  10. Ion Exchange Equilibrium and Kinetic Properties of Polyacrylate Films and Applications to Chemical Analysis and Environmental Decontamination

    Science.gov (United States)

    Tanner, Stephen P.

    1997-01-01

    One of the goals of the original proposal was to study how cross-linking affects the properties of an ion exchange material(IEM) developed at Lewis Research Center. However, prior to the start of this work, other workers at LERC investigated the effect of cross-linking on the properties of this material. Other than variation in the ion exchange capacity, the chemical characteristics were shown to be independent of the cross-linking agent, and the degree of cross-linking. New physical forms of the film were developed (film, supported film, various sizes of beads, and powder). All showed similar properties with respect to ion exchange equilibria but the kinetics of ion exchange depended on the surface area per unit mass; the powder form of the IEM exchanging much more rapidly than the other forms. The research performed under this grant was directed towards the application of the IEM to the analysis of metal ions at environmental concentrations.

  11. Study of magnetic properties for co double-nanorings: Monte Carlo simulation

    International Nuclear Information System (INIS)

    Ye, Qingying; Chen, Shuiyuan; Liu, Jingyao; Huang, Chao; Huang, Shengkai; Huang, Zhigao

    2016-01-01

    In this paper, cobalt double-nanorings (Co D-N-rings) structure model was constructed. Based on Monte-Carlo simulation (MC) method combining with Fast Fourier Transformation and Micromagnetism (FFTM) method, the magnetic properties of Co D-N-rings with different geometric dimensions have been studied. The simulated results indicate that, the magnetization steps in hysteresis loops is the result of the special spin configurations (SCs), i.e., onion-type state and vortex-type state, which are very different from that in many other nanostructures, such as nanometer thin-films, nanotubes, etc. Besides, Co D-N-rings with different geometric dimensions present interesting magnetization behavior, which is determined by the change of both SCs and exchange interaction in Co D-N-rings. - Highlights: • A double-nanorings structure (named as D-N-rings) was proposed to construct cobalt nanometer thin film. • Monte Carlo method combining with FFTM method was used to simulate magnetic properties of the Co D-N-rings. • Magnetization dynamic processes of the Co D-N-rings were obtained and interpreted through the evolutionary process of spin configurations. • Geometric dimensions deeply influence the magnetization behavior of the Co D-N-rings, which is determined by the change of both SCs and exchange interaction.

  12. Numerical simulation of tubes-in-tube heat exchanger in a mixed refrigerant Joule-Thomson cryocooler

    Science.gov (United States)

    Damle, R. M.; Ardhapurkar, P. M.; Atrey, M. D.

    2017-02-01

    Mixed refrigerant Joule-Thomson (MRJT) cryocoolers can produce cryogenic temperatures with high efficiency and low operating pressures. As compared to the high system pressures of around 150-200 bar with nitrogen, the operational pressures with non-azeotropic mixtures (e.g., nitrogen-hydrocarbons) come down to 10-25 bar. With mixtures, the heat transfer in the recuperative heat exchanger takes place in the two-phase region. The simultaneous boiling and condensation of the cold and hot gas streams lead to higher heat transfer coefficients as compared to single phase heat exchange. The two-phase heat transfer in the recuperative heat exchanger drastically affects the performance of a MRJT cryocooler. In this work, a previously reported numerical model for a simple tube-in-tube heat exchanger is extended to a multi tubes-in-tube heat exchanger with a transient formulation. Additionally, the J-T expansion process is also considered to simulate the cooling process of the heat exchanger from ambient temperature conditions. A tubes-in-tube heat exchanger offers more heat transfer area per unit volume resulting in a compact design. Also, the division of flow in multiple tubes reduces the pressure drop in the heat exchanger. Simulations with different mixtures of nitrogen-hydrocarbons are carried out and the numerical results are compared with the experimental data.

  13. Thermal Properties of Lunar Regolith Simulants

    Science.gov (United States)

    Street, Kenneth; Ray, Chandra; Rickman, Doug

    2010-01-01

    Various high temperature chemical processes have been developed to extract oxygen and metals from lunar regolith. These processes are tested using terrestrial analogues of the regolith. But all practical terrestrial analogs contain H2O and/or OH-, the presence of which has substantial impact on important system behaviors. We have undertaken studies of lunar regolith simulants to determine the limits of the simulants to validate key components for human survivability during sustained presence on the moon. Differential Thermal Analysis (DTA) yields information on phase transitions and melting temperatures. Themo-Gravimetric Analysis (TGA) with mass spectrometric (MS) determination of evolved gas species yields chemical information on various oxygenated volatiles (water, carbon dioxide, sulfur oxides, nitrogen oxides and phosphorus oxides) and their evolution temperature profiles. The DTA and TGAMS studies included JSC-1A fine, NU-LHT-2M and its proposed feed stocks: anorthosite; dunite; HQ (high quality) glass and the norite from which HQ glass is produced. Fig 1 is a data profile for anorthosite. The DTA (Fig 1a) indicates exothermic transitions at 355 and 490 C and endothermic transitions at 970 and 1235 C. Below the 355 C transition, water (Molecular Weight, MW, 18 in Fig 1c) is lost accounting for approximately 0.1% mass loss due to water removal (Fig 1b). Just above 490 C a second type of water is lost, presumably bound in lattices of secondary minerals. Between 490 and the 970 transition other volatile oxides are lost including those of hydrogen (third water type), carbon (MW = 44), sulfur (MW = 64 and 80), nitrogen (MW 30 and 46) and possibly phosphorus (MW = 79, 95 or 142). Peaks at MW = 35 and 19 may be attributable to loss of chlorine and fluorine respectively. Negative peaks in the NO (MW = 30) and oxygen (MW = 32) MS profiles may indicate the production of NO2 (MW = 46). Because so many compounds are volatilized in this temperature range quantification of

  14. Oxygen transport properties estimation by DSMC-CT simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bruno, Domenico [Istituto di Metodologie Inorganiche e dei Plasmi, Consiglio Nazionale delle Ricerche - Via G. Amendola, 122 - 70125 Bari (Italy); Frezzotti, Aldo; Ghiroldi, Gian Pietro [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano - Via La Masa, 34 - 20156 Milano (Italy)

    2014-12-09

    Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy of the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent.

  15. Advantages of paramagnetic chemical exchange saturation transfer (CEST) complexes having slow to intermediate water exchange properties as responsive MRI agents.

    Science.gov (United States)

    Soesbe, Todd C; Wu, Yunkou; Dean Sherry, A

    2013-07-01

    Paramagnetic chemical exchange saturation transfer (PARACEST) complexes are exogenous contrast agents that have great potential to further extend the functional and molecular imaging capabilities of magnetic resonance. As a result of the presence of a central paramagnetic lanthanide ion (Ln(3+) ≠ La(3+) , Gd(3+) , Lu(3+) ) within the chelate, the resonance frequencies of exchangeable protons bound to the PARACEST agent are shifted far away from the bulk water frequency. This large chemical shift, combined with an extreme sensitivity to the chemical exchange rate, make PARACEST agents ideally suited for the reporting of significant biological metrics, such as temperature, pH and the presence of metabolites. In addition, the ability to turn PARACEST agents 'off' and 'on' using a frequency-selective saturation pulse gives them a distinct advantage over Gd(3+) -based contrast agents. A current challenge for PARACEST research is the translation of the promising in vitro results into in vivo systems. This short review article first describes the basic theory behind PARACEST contrast agents, their benefits over other contrast agents and their applications to MRI. It then describes some of the recent PARACEST research results: specifically, pH measurements using water molecule exchange rate modulation, T2 exchange contrast caused by water molecule exchange, the use of ultrashort TEs (TE < 10 µs) to overcome T2 exchange line broadening and the potential application of T2 exchange as a new contrast mechanism for MRI. Copyright © 2012 John Wiley & Sons, Ltd.

  16. Air mass exchange across the polar vortex edge during a simulated major stratospheric warming

    Directory of Open Access Journals (Sweden)

    G. Günther

    Full Text Available The dynamics of the polar vortex in winter and spring play an important role in explaining observed low ozone values. A quantification of physical and chemical processes is necessary to obtain information about natural and anthropogenic causes of fluctuations of ozone. This paper aims to contribute to answering the question of how permeable the polar vortex is. The transport into and out of the vortex ("degree of isolation" remains the subject of considerable debate. Based on the results of a three-dimensional mechanistic model of the middle atmosphere, the possibility of exchange of air masses across the polar vortex edge is investigated. Additionally the horizontal and vertical structure of the polar vortex is examined. The model simulation used for this study is related to the major stratospheric warming observed in February 1989. The model results show fair agreement with observed features of the major warming of 1989. Complex structures of the simulated polar vortex are illustrated by horizontal and vertical cross sections of potential vorticity and inert tracer. A three-dimensional view of the polar vortex enables a description of the vortex as a whole. During the simulation two vortices and an anticyclone, grouped together in a very stable tripolar structure, and a weaker, more amorphous anticyclone are formed. This leads to the generation of small-scale features. The results also indicate that the permeability of the vortex edges is low because the interior of the vortices remain isolated during the simulation.

  17. Air mass exchange across the polar vortex edge during a simulated major stratospheric warming

    Directory of Open Access Journals (Sweden)

    G. Günther

    1995-07-01

    Full Text Available The dynamics of the polar vortex in winter and spring play an important role in explaining observed low ozone values. A quantification of physical and chemical processes is necessary to obtain information about natural and anthropogenic causes of fluctuations of ozone. This paper aims to contribute to answering the question of how permeable the polar vortex is. The transport into and out of the vortex ("degree of isolation" remains the subject of considerable debate. Based on the results of a three-dimensional mechanistic model of the middle atmosphere, the possibility of exchange of air masses across the polar vortex edge is investigated. Additionally the horizontal and vertical structure of the polar vortex is examined. The model simulation used for this study is related to the major stratospheric warming observed in February 1989. The model results show fair agreement with observed features of the major warming of 1989. Complex structures of the simulated polar vortex are illustrated by horizontal and vertical cross sections of potential vorticity and inert tracer. A three-dimensional view of the polar vortex enables a description of the vortex as a whole. During the simulation two vortices and an anticyclone, grouped together in a very stable tripolar structure, and a weaker, more amorphous anticyclone are formed. This leads to the generation of small-scale features. The results also indicate that the permeability of the vortex edges is low because the interior of the vortices remain isolated during the simulation.

  18. Design and simulation of a hybrid ventilation system with earth-air heat exchanger

    Energy Technology Data Exchange (ETDEWEB)

    Athienitis, A.K.; Zhao, M. [Concordia Univ., Centre for Building Studies, Montreal, PQ (Canada). Dept. of Building, Civil and Environmental Engineering; Roy, M. [Martin Roy and Associes Group Conseil Inc., Montreal, PQ (Canada)

    2005-07-01

    A simulation study was conducted during the design phase of a new circus building in Montreal which includes a hybrid ventilation system through which fresh air is supplied from an earth-air heat exchanger (EAHE). The EAHE has the potential to satisfy the cooling needs of the building and can also be used to preheat fresh air, thereby satisfying one-third or more of the building's heating needs. Another feature of the building is that it uses displacement ventilation by which the air is supplied at low velocities through large diffusers behind the top level seats or under the seats. In this study, computational fluid dynamics (CFD) simulations were carried out to help size the supply and return units of the heating, ventilating and air conditioning (HVAC) system, as well as the exhaust chimney. The primary objective of the CFD simulation was to determine the maximum velocity and temperature in the seated area to ensure thermal comfort. CFD simulation predictions were found to be in good agreement with preliminary measurements taken in the building. In order to monitor the operation of the system over the next year, the underground ducts were equipped with temperature sensors at several depths into the soil. The energy efficiency of the hybrid HVAC system will be assessed and the velocity and temperature distribution in the theatre will be examined under various operating and energy load conditions. 8 refs., 6 figs.

  19. Recent results on the exchange of physical properties between the Gulf of California and the Pacific.

    Science.gov (United States)

    Mascarenhas, A.

    2001-11-01

    The entrance to the Gulf of California, the only evaporative basin on the Pacific, is wide (200 km) and deep (>2.5 km), allowing free exchanges of waters with the Pacific Ocean. Although being comparable to the Mediterranean and Red Seas with respect to evaporation rate (0.61 m/year), the gulf differs from these seas because it actually gains heat at an annual rate of 60 W/m^2. These water loss and heat gain result in modification of water properties, creation of unique water masses, and strong exchanges with the Pacific Ocean. Here the results of the analysis of a recent set of observations is discussed from the point of view of exchange of thermohaline properties and the fluxes of heat, salt and volume. The thermohaline structure at the entrance to the Gulf suggested a thermal (saline) gradient toward Sinaloa (Baja California) shelf. This structure is associated to a cyclonic gyre that is not well defined in the upper layer due to the influence of the wind field. The computed heat flux display an annual cycle with maximum outflow (inflow) during November (May). The salt outflow maximum occurs when the Gulf of California Water is most predominant in the entrance (winter and spring). The volume fluxes appear to have a semiannual signal.

  20. Investigation of Electrochemical and Morphological Properties of Mixed Matrix Polysulfone-Silica Anion Exchange Membrane

    Directory of Open Access Journals (Sweden)

    Khoiruddin

    2016-02-01

    Full Text Available Mixed matrix anion exchange membranes (AEMs were synthesized using dry-wet phase inversion. The casting solutions were prepared by dispersing finely ground anion-exchange resin particles in N,N-dimethylacetamide (DMAc solutions of polysulfone (PSf. Subsequently, nanosilica particles were introduced into the membranes. The results show that evaporation time (tev and solution composition contributed to membrane properties formation. A longer tev produces membranes with reduced void fraction inside the membranes, thus the amount of water adsorbed and membrane conductivity are reduced. Meanwhile, the permselectivity was improved by increasing tev, since a longer tev produces membranes with a narrower channel for ion migration and more effective Donnan exclusion. The incorporation of 0.5 %-wt nanosilica particles into the polymer matrix led to conductivity improvement (from 2.27 to 3.41 mS.cm-1. This may be associated with additional pathway formation by hydroxyl groups on the silica surface that entraps water and assists ion migration. However, at further silica loading (1.0 and 1.5 %-wt, these properties decreased (to 1.9 and 1.4 mS.cm-1 respectively, which attributed to inaccessibility of ion-exchange functional groups due to membrane compactness. It was found from the results that nanosilica contributes to membrane formation (increases casting solution viscosity then reduces void fraction and membrane functional group addition (provides hydroxyl groups.

  1. Formation and structural characterization of potassium titanates and the potassium ion exchange property

    International Nuclear Information System (INIS)

    Wang Qiang; Guo Zhanhu; Chung, Jong Shik

    2009-01-01

    In the present work, K 2 Ti 2 O 5 , K 2 Ti 4 O 9 and K 2 Ti 6 O 13 are synthesized by solid state method. Their structures and morphologies are characterized by X-ray diffraction, Raman spectra and scanning electron microscopy. The binding energies of K, Ti and O in potassium titanates were then evaluated by X-ray photoelectron spectroscopy and compared with those in K/TiO 2 . Finally the corresponding K ion exchange properties are investigated by synthesizing NO oxidation catalysts with Co(NO 3 ) 2 precursor. It is found that the binding energy of K in K 2 Ti 2 O 5 is much higher than those in K 2 Ti 4 O 9 and K 2 Ti 6 O 13 , and because of which, it shows quite different catalytic performances. Compared with other potassium titanates, the K in K 2 Ti 2 O 5 is much easier to be exchanged out.

  2. Ion Exchange Properties of a Terpolymer Resin Derived from 2, 4-Dihydroxybenzaldehyde, Oxamide and Formaldehyde

    Directory of Open Access Journals (Sweden)

    M. V. Tarase

    2009-01-01

    Full Text Available Terpolymer resins (2,4-DHBOF were synthesized by the condensation of 2,4-dihydroxybenzaldehyde and oxamide with formaldehyde in the presence of hydrochloric acid as catalyst, proved to be selective chelation ion exchange terpolymer resins for certain metals. Chelation ion exchange properties of these polymers were studied for Fe+3, Cu+2, Hg+2, Cd+2, Co+2, Zn+2, Ni+2 and Pb+2 ions. A batch equilibrium method was employed in the study of the selectivity of the distribution of a given metal ions between the polymer sample and a solution containing the metal ion. The study was carried out over a wide pH range and in a media of various ionic strengths. The polymer showed a higher selectivity for Fe+3, Cd+2 and Co+2 ions than for Cu+2, Hg+2, Zn+2, Ni+2 and Pb+2 ions.

  3. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  4. Estimation of Hydrogen-Exchange Protection Factors from MD Simulation Based on Amide Hydrogen Bonding Analysis

    Science.gov (United States)

    Park, In-Hee; Venable, John D.; Steckler, Caitlin; Cellitti, Susan E.; Lesley, Scott A.; Spraggon, Glen; Brock, Ansgar

    2015-01-01

    Hydrogen exchange (HX) studies have provided critical insight into our understanding of protein folding, structure and dynamics. More recently, Hydrogen Exchange Mass Spectrometry (HX-MS) has become a widely applicable tool for HX studies. The interpretation of the wealth of data generated by HX-MS experiments as well as other HX methods would greatly benefit from the availability of exchange predictions derived from structures or models for comparison with experiment. Most reported computational HX modeling studies have employed solvent-accessible-surface-area based metrics in attempts to interpret HX data on the basis of structures or models. In this study, a computational HX-MS prediction method based on classification of the amide hydrogen bonding modes mimicking the local unfolding model is demonstrated. Analysis of the NH bonding configurations from Molecular Dynamics (MD) simulation snapshots is used to determine partitioning over bonded and non-bonded NH states and is directly mapped into a protection factor (PF) using a logistics growth function. Predicted PFs are then used for calculating deuteration values of peptides and compared with experimental data. Hydrogen exchange MS data for Fatty acid synthase thioesterase (FAS-TE) collected for a range of pHs and temperatures was used for detailed evaluation of the approach. High correlation between prediction and experiment for observable fragment peptides is observed in the FAS-TE and additional benchmarking systems that included various apo/holo proteins for which literature data were available. In addition, it is shown that HX modeling can improve experimental resolution through decomposition of in-exchange curves into rate classes, which correlate with prediction from MD. Successful rate class decompositions provide further evidence that the presented approach captures the underlying physical processes correctly at the single residue level. This assessment is further strengthened in a comparison of

  5. Heterogeneous structure and its effect on properties and electrochemical behavior of ion-exchange membrane

    Science.gov (United States)

    Ariono, D.; Khoiruddin; Subagjo; Wenten, I. G.

    2017-02-01

    Generally, commercially available ion-exchange membrane (IEM) can be classified into homogeneous and heterogeneous membranes. The classification is based on degree of heterogeneity in membrane structure. It is well known that the heterogeneity greatly affects the properties of IEM, such as conductivity, permselectivity, chemical and mechanical stability. The heterogeneity also influences ionic and electrical current transfer behavior of IEM-based processes during their operation. Therefore, understanding the role of heterogeneity in IEM properties is important to provide preliminary information on their operability and applicability. In this paper, the heterogeneity and its effect on IEM properties are reviewed. Some models for describing the heterogeneity of IEM and methods for characterizing the degree of heterogeneity are discussed. In addition, the influence of heterogeneity on the performance of IEM-based processes and their electrochemical behavior are described.

  6. Estimating groundwater-ephemeral stream exchange in hyper-arid environments: Field experiments and numerical simulations

    Science.gov (United States)

    Wang, Ping; Pozdniakov, Sergey P.; Vasilevskiy, Peter Yu.

    2017-12-01

    Surface water infiltration from ephemeral dryland streams is particularly important in hyporheic exchange and biogeochemical processes in arid and semi-arid regions. However, streamflow transmission losses can vary significantly, partly due to spatiotemporal variations in streambed permeability. To extend our understanding of changes in streambed hydraulic properties, field investigations of streambed hydraulic conductivity were conducted in an ephemeral dryland stream in north-western China during high and low streamflow periods. Additionally, streamflow transmission losses were numerically estimated using combined stream and groundwater hydraulic head data and stream and streambed temperature data. An analysis of slug test data at two different river flow stages (one test was performed at a low river stage with clean water and the other at a high river stage with muddy water) suggested that sedimentation from fine-grained particles, i.e., physical clogging processes, likely led to a reduction in streambed hydraulic properties. To account for the effects of streambed clogging on changes in hydraulic properties, an iteratively increasing total hydraulic resistance during the slug test was considered to correct the estimation of streambed hydraulic conductivity. The stream and streambed temperature can also greatly influence the hydraulic properties of the streambed. One-dimensional coupled water and heat flux modelling with HYDRUS-1D was used to quantify the effects of seasonal changes in stream and streambed temperature on streamflow losses. During the period from 6 August 2014 to 4 June 2015, the total infiltration estimated using temperature-dependent hydraulic conductivity accounted for approximately 88% of that using temperature-independent hydraulic conductivity. Streambed clogging processes associated with fine particle settling/wash up cycles during flow events, and seasonal changes in streamflow temperature are two considerable factors that affect water

  7. Model Simulations of a Field Experiment on Cation Exchange-affected Multicomponent Solute Transport in a Sandy Aquifer

    DEFF Research Database (Denmark)

    Bjerg, Poul Løgstrup; Ammentorp, Hans Christian; Christensen, Thomas Højlund

    1993-01-01

    A large-scale and long-term field experiment on cation exchange in a sandy aquifer has been modelled by a three-dimensional geochemical transport model. The geochemical model includes cation-exchange processes using a Gaines-Thomas expression, the closed carbonate system and the effects of ionic...... by batch experiments and by the composition of the cations on the exchange complex. Potassium showed a non-ideal exchange behaviour with K&z.sbnd;Ca selectivity coefficients indicating dependency on equivalent fraction and K+ concentration in the aqueous phase. The model simulations over a distance of 35 m...... and a period of 250 days described accurately the observed attenuation of Na and the expelled amounts of Ca and Mg. Also, model predictions of plateau zones, formed by interaction with the background groundwater, in general agreed satisfactorily with the observations. Transport of K was simulated over a period...

  8. Experimental simulation study on hydraulic behavior of the main heat exchanger of Daqing 200 MW nuclear heating reactor

    International Nuclear Information System (INIS)

    Jiang Shengyao; Zhang Youjie; Jia Haijun; Bo Jinhai; Hong Liuming; Bo Hanliang; Liu Zhiyong

    1997-07-01

    The hydraulic behavior of the main heat exchanger of Daqing 200 MW nuclear heating reactor is studied through a 1:2.33 test model. The design and other feature of the test model is described. The experimental results show that the flow resistance coefficient of the heat exchanger becomes self-simulation when Reynolds number is greater than 5000. The value of flow resistance coefficient at self-simulation condition and the distribution of pressure drop in the heat exchanger are given through experiment. The option design to reduce flow resistance is proposed. The designed and experimental value for the flow resistance coefficient are in good agreement. The variation of system parameters during flow excursion was described. The experimental results are of great significant for the final design of the main heat exchanger of Daqing 200 MW nuclear heating reactor. (2 refs., 5 figs., 1 tab.)

  9. Characterization of elevated temperature properties of heat exchanger and steam generator alloys

    International Nuclear Information System (INIS)

    Wright, J.K.; Carroll, L.J.; Cabet, C.; Lillo, T.M.; Benz, J.K.; Simpson, J.A.; Lloyd, W.R.; Chapman, J.A.; Wright, R.N.

    2012-01-01

    The Next Generation Nuclear Plant project is considering Alloy 800H and Alloy 617 for steam generator and intermediate heat exchangers. It is envisioned that a steam generator would operate with reactor outlet temperatures from 750 to 800 °C, while an intermediate heat exchanger for primary to secondary helium would operate up to an outlet temperature of 950 °C. Although both alloys are of interest due in part to their technical maturity, a number of specific properties require further characterization for design of nuclear components. Strain rate sensitivity of both alloys has been characterized and is found to be significant above 600 °C. Both alloys also exhibit dynamic strain aging, characterized by serrated flow, over a wide range of temperatures and strain rates. High temperature tensile testing of Alloy 617 and Alloy 800H has been conducted over a range of temperatures. Dynamic strain aging is a concern for these materials since it is observed to result in reduced ductility for many solid solution alloys. Creep, fatigue, and creep–fatigue properties of Alloy 617 have been measured as well, with the goal of determining the influence of the temperature, strain rate and atmosphere on the creep–fatigue life of Alloy 617. Elevated temperature properties and implications for codification of the alloys will be described.

  10. Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids.

    Science.gov (United States)

    Cao, Zanxia; Bian, Yunqiang; Hu, Guodong; Zhao, Liling; Kong, Zhenzhen; Yang, Yuedong; Wang, Jihua; Zhou, Yaoqi

    2018-03-16

    Thermodynamics of the permeation of amino acids from water to lipid bilayers is an important first step for understanding the mechanism of cell-permeating peptides and the thermodynamics of membrane protein structure and stability. In this work, we employed bias-exchange metadynamics simulations to simulate the membrane permeation of all 20 amino acids from water to the center of a dipalmitoylphosphatidylcholine (DPPC) membrane (consists of 256 lipids) by using both directional and torsion angles for conformational sampling. The overall accuracy for the free energy profiles obtained is supported by significant correlation coefficients (correlation coefficient at 0.5-0.6) between our results and previous experimental or computational studies. The free energy profiles indicated that (1) polar amino acids have larger free energy barriers than nonpolar amino acids; (2) negatively charged amino acids are the most difficult to enter into the membrane; and (3) conformational transitions for many amino acids during membrane crossing is the key for reduced free energy barriers. These results represent the first set of simulated free energy profiles of membrane crossing for all 20 amino acids.

  11. Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids

    Directory of Open Access Journals (Sweden)

    Zanxia Cao

    2018-03-01

    Full Text Available Thermodynamics of the permeation of amino acids from water to lipid bilayers is an important first step for understanding the mechanism of cell-permeating peptides and the thermodynamics of membrane protein structure and stability. In this work, we employed bias-exchange metadynamics simulations to simulate the membrane permeation of all 20 amino acids from water to the center of a dipalmitoylphosphatidylcholine (DPPC membrane (consists of 256 lipids by using both directional and torsion angles for conformational sampling. The overall accuracy for the free energy profiles obtained is supported by significant correlation coefficients (correlation coefficient at 0.5–0.6 between our results and previous experimental or computational studies. The free energy profiles indicated that (1 polar amino acids have larger free energy barriers than nonpolar amino acids; (2 negatively charged amino acids are the most difficult to enter into the membrane; and (3 conformational transitions for many amino acids during membrane crossing is the key for reduced free energy barriers. These results represent the first set of simulated free energy profiles of membrane crossing for all 20 amino acids.

  12. The Study on bonding test of Inconel 617 Heat Exchanger by Measuring Properties

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Il Hwan; Song, Chan Ho; Yoon, Seok Ho; Park, Sang Jin [Korea Institute of Machinery and Materials, Daejeon (Korea, Republic of)

    2014-05-15

    Basic materials are not melted and bonded through the diffusion of atoms. It is different from welding in a view point of not melting and additional bonding insertion materials are not used which is different from the method in brazing. This bonding method is favor for ultra high temperature and pressure condition, and the bonding part becomes almost same structure and property with high heat resistance and strength when it is compared with brazing method. But the process time is long and the cost is high. The quantitative analysis in bonding surface has not been suggested yet. In this paper, the bonding performance for diffusion bonded heat exchanger is examined and analyzed where its material is Inconel 617. thermal and mechanical properties such as thermal diffusivity and tensile strength are measured and compared for different bonding conditions. In this study, the bonding performance for heat exchanger using Inconel 617 is analyzed by measuring thermal and mechanical properties such as thermal diffusivity and tensile strength. The following results are obtained. From measuring thermal diffusivity, it is found that the difference between the diffusion bonded plates and bond failed plates is within 3%. The tensile strength in diffusion bonding is about 25% lower than that of original plate at 1150 .deg. C, but it is over 600 MPa. As bonding temperature increases, the size of grain boundary decreases From these results, the possibility for Inconel 617 heat exchanger under the high temperature and pressure through diffusion bonding process could be obtained and it is thought to be applied for many industrial equipment.

  13. The Study on bonding test of Inconel 617 Heat Exchanger by Measuring Properties

    International Nuclear Information System (INIS)

    Cho, Il Hwan; Song, Chan Ho; Yoon, Seok Ho; Park, Sang Jin

    2014-01-01

    Basic materials are not melted and bonded through the diffusion of atoms. It is different from welding in a view point of not melting and additional bonding insertion materials are not used which is different from the method in brazing. This bonding method is favor for ultra high temperature and pressure condition, and the bonding part becomes almost same structure and property with high heat resistance and strength when it is compared with brazing method. But the process time is long and the cost is high. The quantitative analysis in bonding surface has not been suggested yet. In this paper, the bonding performance for diffusion bonded heat exchanger is examined and analyzed where its material is Inconel 617. thermal and mechanical properties such as thermal diffusivity and tensile strength are measured and compared for different bonding conditions. In this study, the bonding performance for heat exchanger using Inconel 617 is analyzed by measuring thermal and mechanical properties such as thermal diffusivity and tensile strength. The following results are obtained. From measuring thermal diffusivity, it is found that the difference between the diffusion bonded plates and bond failed plates is within 3%. The tensile strength in diffusion bonding is about 25% lower than that of original plate at 1150 .deg. C, but it is over 600 MPa. As bonding temperature increases, the size of grain boundary decreases From these results, the possibility for Inconel 617 heat exchanger under the high temperature and pressure through diffusion bonding process could be obtained and it is thought to be applied for many industrial equipment

  14. Antibacterial properties of Ag-exchanged Philippine natural zeolite-chitosan composites

    Science.gov (United States)

    Taaca, Kathrina Lois M.; Olegario, Eleanor M.; Vasquez, Magdaleno R.

    2017-12-01

    Zeolites are microporous minerals composed of silicon, aluminum and oxygen. These aluminosilicates consist of tetrahedral units which produce open framework structures to generate a system of pores and cavities of molecular dimensions. Zeolites are naturally abundant and can be mined in most parts of the world. In this study, natural zeolites (NaZ) which are locally-sourced here in the Philippines were investigated to determine its properties. An ion-exchange process was utilized, using the zeolite to silver (Ag) solution ratio of 1:20 (w/v), to incorporate Ag into the zeolite framework. Characterizations such as XRD, AAS, and Agar diffusion assay were used to evaluate the properties of the synthesized Ag-exchanged zeolites (AgZ). X-ray diffraction revealed that both NaZ and AgZ have peaks mostly corresponding to the clinoptilolite structure, with some trace peaks of the mordenite and quartz. Absorption spectroscopy revealed that the ion exchange process added about 0.61188g of silver into the zeolite structure. This Ag content was seen to be enough to make the AgZ sample exhibit an antibacterial effect where clearing zones against E. coli and S. aureus were observed in the agar diffusion assay, respectively. The AgZ sample was also tested as ceramic filler to a polymer matrix-chitosan. The diffusion assay revealed presence of antibacterial activity to the polymer composite with AgZ fillers. These results indicate that the Philippine natural zeolite, incorporated with metals such as Ag, can be used as an antibacterial agent and can be developed as a ceramic filler to improve the antibacterial property of composite materials for biomedical application.

  15. A novel TRNSYS type for short-term borehole heat exchanger simulation: B2G model

    International Nuclear Information System (INIS)

    De Rosa, Mattia; Ruiz-Calvo, Félix; Corberán, José M.; Montagud, Carla; Tagliafico, Luca A.

    2015-01-01

    Highlights: • A novel dynamic borehole heat exchanger model is presented. • Theoretical approach for model parameters calculation is described. • The short-term model is validated against experimental data of a real GSHP. • Strong dynamic conditions due to the ON–OFF regulation are investigated. - Abstract: Models of ground source heat pump (GSHP) systems are used as an aid for the correct design and optimization of the system. For this purpose, it is necessary to develop models which correctly reproduce the dynamic thermal behavior of each component in a short-term basis. Since the borehole heat exchanger (BHE) is one of the main components, special attention should be paid to ensuring a good accuracy on the prediction of the short-term response of the boreholes. The BHE models found in literature which are suitable for short-term simulations usually present high computational costs. In this work, a novel TRNSYS type implementing a borehole-to-ground (B2G) model, developed for modeling the short-term dynamic performance of a BHE with low computational cost, is presented. The model has been validated against experimental data from a GSHP system located at Universitat Politècnica de València, Spain. Validation results show the ability of the model to reproduce the short-term behavior of the borehole, both for a step-test and under normal operating conditions

  16. Effect of multi-component ions exchange on low salinity EOR: Coupled geochemical simulation study

    Directory of Open Access Journals (Sweden)

    Ehsan Pouryousefy

    2016-09-01

    Upon combining the simulation and experimental results, we concluded that the multi-component ion exchange is not the sole mechanism behind low salinity effect for two reasons. First, almost 10% additional oil recovery was observed from the experiments by injecting the 2000 ppm CaCl2 compared with 50,000 ppm CaCl2 solutions. Even though in both cases the surface is expected to be fully saturated with Ca2+ according to the geochemical modelling. Second, 6% incremental oil recovery was achieved from the experiments by injecting 2000 ppm NaCl solution compared with that of 50,000 ppm NaCl. Although 25% incremental adsorption of divalent cations (Ca2+ were presented during the flooding of the 2000 ppm NaCl solution. Therefore, it is worth noting that the electrical double layer expansion due to the ion exchange needs to be taken into account to pinpoint the mechanism(s of low-salinity water effect.

  17. Modelling, simulation and dynamic analysis of the time delay model of the recuperative heat exchanger

    Directory of Open Access Journals (Sweden)

    Debeljković Dragutin Lj.

    2016-01-01

    Full Text Available The heat exchangers are frequently used as constructive elements in various plants and their dynamics is very important. Their operation is usually controlled by manipulating inlet fluid temperatures or mass flow rates. On the basis of the accepted and critically clarified assumptions, a linearized mathematical model of the cross-flow heat exchanger has been derived, taking into account the wall dynamics. The model is based on the fundamental law of energy conservation, covers all heat accumulation storages in the process, and leads to the set of partial differential equations (PDE, which solution is not possible in closed form. In order to overcome this problem the approach based on physical discretization was applied with associated time delay on the positions where it was necessary and unavoidable. This is quite new approach, which represent the further extension of previous results which did not include significant time delay existing in the working media. Simulation results, were derived, showing progress in building such a model suitable for further treatment from the position of analysis as well as the needs for control synthesis problem.

  18. Effect of Simulated N Deposition on Soil Exchangeable Cations in Three Forest Types of Subtropical China

    Institute of Scientific and Technical Information of China (English)

    LU Xian-Kai; MO Jiang-Ming; P.GUNDERSERN; ZHU Wei-Xing; ZHOU Guo-Yi; LI De-Jun; ZHANG Xu

    2009-01-01

    The effects of simulated nitrogen (N) deposition on soil exchangeable cations were studied in three forest types of subtropical China.Four N treatments with three replications were designed for the monsoon evergreen broadleaf forest (mature forest):control (0 kg N ha-1 year-1),low N (50 kg N ha-1 year-1),medium N (100 kg N ha-1 year-1) and high N (150 kg N ha-1 ycar-1),and only three treatments (i.e.,control,low N,medium N) were established for the pine and mixed forests.Nitrogen had been applied continuously for 26 months before the measurement.The mature forest responded more rapidly and intensively to N additions than the pine and mixed forests,and exhibited some significant negative symptoms,e.g.,soil acidification,Al mobilization and leaching of base cations from soil.The pine and mixed forests responded slowly to N additions and exhibited no significant response of soil cations.Response of soil exchangeable cations to N deposition varied in the forests of subtropical China,depending on soil N status and land-nse history.

  19. Ion exchange removal of cesium from simulated and actual supernate from Hanford tanks 241-SY-101 and 241-SY-103

    International Nuclear Information System (INIS)

    Brown, G.N.; Bontha, J.R.; Carlson, C.D.

    1995-09-01

    Pacific Northwest Laboratory (PNL), in conjunction with the Process Chemistry and Statistics Section of Westinghouse Hanford Company (WHC), conducted this study as part of the Supernatant Treatment Development Task for the Initial Pretreatment Module (IPM) Applied Engineering Project. The study assesses the performance of the CS-100 ion exchange material for removing cesium from simulated and actual alkaline supernate from Hanford tanks 241-SY-101 and 241-SY-103. The objective of these experiments is to compare the cesium ion exchange loading and elution profiles of actual and simulated wastes. Specific experimental objectives include (1) demonstration of decontamination factors (DF) for cesium removal, 92) verification of simulant performance, (3) investigation of waste/exchanger chemistry, and (4) determination of the radionuclide content of the regenerated CS-100 resin prior to disposal

  20. Local Scaling Properties and Market Turning Points at Prague Stock Exchange

    Czech Academy of Sciences Publication Activity Database

    Krištoufek, Ladislav

    2010-01-01

    Roč. 41, č. 6 (2010), s. 1001-1014 ISSN 0587-4254 R&D Projects: GA ČR GA402/09/0965; GA ČR GD402/09/H045 Grant - others:GA UK(CZ) 118310 Institutional research plan: CEZ:AV0Z10750506 Keywords : scaling * Hurst exponent * extreme events Subject RIV: AH - Economics Impact factor: 0.671, year: 2010 http://library.utia.cas.cz/separaty/2010/E/kristoufek-local scaling properties and market turning points at prague stock exchange.pdf

  1. Numerical simulation of a plate-fin heat exchanger with offset fins using porous media approach

    Science.gov (United States)

    Juan, Du; Hai-Tao, Zhao

    2018-03-01

    In this paper, the study was focused on a double flow plate-fin heat exchanger (PFHE) whose heat transfer element was offset staggered fin. Numerical simulations have been carried out to investigate the thermodynamic characteristics of a full-size PFHE via the porous media approach. Based on the numerical model, the effects of the dynamic viscosity and the locations of the inlet and outlet tubes on flow distribution and pressure drop of the PFHE were studied. The results showed that flow distribution of the PFHE was improved by increasing the dynamic viscosity. Therefore, the relationship between flow distribution and pressure drop was analyzed under various inlet velocity, and a correlation among flow distribution, pressure drop, and Reynolds number was derived. Finally, the middle-based strategy was proposed and numerically verified to improve flow distribution of the PFHE.

  2. Thermal change and ion exchange properties of zeolite L with cesium and strontium

    International Nuclear Information System (INIS)

    Mimura, Hitoshi; Akiba, Kenichi

    1986-01-01

    Thermal change and ion exchange properties of Cs and Sr have been studied for zeolite L. The zeolite structure is stable below 900 deg C and converts to the amorphous phase above 1000 deg C. The cesium form of zeolite L recrystallized to pollucite (CsAlSi 2 O 6 ) by calcination at 1400 deg C for 1 h or under hydrothermal condition (300 deg C, 290 atm, 24 h). Hydrogen-form zeolites were prepared by the acid treatment in 10 -2 ∼ 10 -1 M HNO 3 solutions or thermal decomposition of NH 4 form zeolites at 460 ∼ 500 deg C. The distribution of Cs and Sr was dependent on equilibrium pH and the distribution coefficient (K d ) was about 10 4 (ml/g) at pH 5 ∼ 7. The exchange capacity of Cs and Sr was 0.89 (meq./g zeolite) and exchanging ratio was 68 % at D sites in main channel. These cations in zeolite were completely eluted with 10 -1 M HNO 3 solution. (author)

  3. Properties of grafted polymer metal complexes as ion exchangers and its electrical conductivity

    International Nuclear Information System (INIS)

    El-Arnaouty, M.B.; Abdel Ghaffar, A.M.; Eid, M.

    2011-01-01

    The polyelectrolyte has been prepared as a potential proton exchanger polymer by grafting of acrylic acid/acrylamide and acrylic acid/acrylonitrile comonomer onto low density polyethylene film via gamma radiation. The influence of grafting percent on the electrical conductivity was studied. The resulting polymers were then characterized by evaluating their physico-chemical properties such as ion exchange capacity, and electrical conductivity as a function of grafting yield. The grafted films at different compositions was characterized by FTIR, TGA and SEM. The ion exchange capacity (IEC) of the grafted film at grafting % (191) and monomer concentration ratio 50:50 for (LDPE-g-AAc/AAm) was found to be more than that for (LDPE-g-AAc/AN). The electrical conductivity was found to be greatly affected by the comonomer composition where it increased as the degree of grafting increased for all grafted films. After alkaline treatment with 3% KOH, the electrical conductivity of the grafted films found to be increased. The presence of potassium as counter ion maximized the electrical conductivity of the grafted films. The electrical conductivity of Cu-membrane complexes was higher than that of both Co and Ni complexes. The electrical conductivity increases by increasing both Cu ions content and temperature

  4. Simulation and economic analysis of a liquid-based solar system with a direct-contact liquid-liquid heat exchanger, in comparison to a system with a conventional heat exchanger

    Science.gov (United States)

    Brothers, P.; Karaki, S.

    Using a solar computer simulation package called TRNSYS, simulations of the direct contact liquid-liquid heat exchanger (DCLLHE) solar system and a system with conventional shell-and-tube heat exchanger were developed, based in part on performance measurements of the actual systems. The two systems were simulated over a full year on an hour-by-hour basis at five locations; Boston, Massachusetts, Charleston, South Carolina, Dodge City, Kansas, Madison, Wisconsin, and Phoenix, Arizona. Typically the direct-contact system supplies slightly more heat for domestic hot water and space heating in all locations and about 5 percentage points more cooling as compared to the conventional system. Using a common set of economic parameters and the appropriate federal and state income tax credits, as well as property tax legislation for solar systems in the corresponding states, the results of the study indicate for heating-only systems, the DCLLHE system has a slight life-cycle cost disadvantage compared to the conventional system. For combined solar heating and cooling systems, the DCLLHE has a slight life-cycle cost advantage which varies with location and amounts to one to three percent difference from the conventional system.

  5. Simulations of the magnetic properties experiment on Mars Exploration Rovers

    International Nuclear Information System (INIS)

    Gunnlaugsson, H. P.; Worm, E. S.; Bertelsen, P.; Goetz, W.; Kinch, K.; Madsen, M. B.; Merrison, J. P.; Nornberg, P.

    2005-01-01

    We present some of the main findings from simulation studies of the Magnetic Properties Experiment on the Mars Exploration Rovers. The results suggest that the dust has formed via mechanical breakdown of surface rocks through the geological history of the planet, and that liquid water need not have played any significant role in the dust formation processes.

  6. A Nanoscale Simulation Study of Elastic Properties of Gaspeite

    Directory of Open Access Journals (Sweden)

    Benazzouz Brahim-Khalil

    2015-02-01

    Full Text Available The study of structural and mechanical properties of carbonate rock is an interesting subject in engineering and its different applications. In this paper, the crystal structure of gaspeite (NiCO3 is investigated by carrying out molecular dynamics simulations based on energy minimization technique using an interatomic interaction potential.

  7. Simulations of minor mergers. I. General properties of thick disks

    NARCIS (Netherlands)

    Villalobos, Álvaro; Helmi, Amina

    2008-01-01

    We present simulations of the formation of thick disks via the accretion of twocomponent satellites onto a pre-existing thin disk. Our goal is to establish the detailed characteristics of the thick disks obtained in this way, as well as their dependence on the initial orbital and internal properties

  8. Air-sea exchange over Black Sea estimated from high resolution regional climate simulations

    Science.gov (United States)

    Velea, Liliana; Bojariu, Roxana; Cica, Roxana

    2013-04-01

    Black Sea is an important influencing factor for the climate of bordering countries, showing cyclogenetic activity (Trigo et al, 1999) and influencing Mediterranean cyclones passing over. As for other seas, standard observations of the atmosphere are limited in time and space and available observation-based estimations of air-sea exchange terms present quite large ranges of uncertainty. The reanalysis datasets (e.g. ERA produced by ECMWF) provide promising validation estimates of climatic characteristics against the ones in available climatic data (Schrum et al, 2001), while cannot reproduce some local features due to relatively coarse horizontal resolution. Detailed and realistic information on smaller-scale processes are foreseen to be provided by regional climate models, due to continuous improvements of physical parameterizations and numerical solutions and thus affording simulations at high spatial resolution. The aim of the study is to assess the potential of three regional climate models in reproducing known climatological characteristics of air-sea exchange over Black Sea, as well as to explore the added value of the model compared to the input (reanalysis) data. We employ results of long-term (1961-2000) simulations performed within ENSEMBLE project (http://ensemblesrt3.dmi.dk/) using models ETHZ-CLM, CNRM-ALADIN, METO-HadCM, for which the integration domain covers the whole area of interest. The analysis is performed for the entire basin for several variables entering the heat and water budget terms and available as direct output from the models, at seasonal and annual scale. A comparison with independent data (ERA-INTERIM) and findings from other studies (e.g. Schrum et al, 2001) is also presented. References: Schrum, C., Staneva, J., Stanev, E. and Ozsoy, E., 2001: Air-sea exchange in the Black Sea estimated from atmospheric analysis for the period 1979-1993, J. Marine Systems, 31, 3-19 Trigo, I. F., T. D. Davies, and G. R. Bigg (1999): Objective

  9. Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

    International Nuclear Information System (INIS)

    Umino, Satoru; Takahashi, Hideaki; Morita, Akihiro

    2016-01-01

    In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E ex between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E ex on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ ex from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

  10. Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region

    Energy Technology Data Exchange (ETDEWEB)

    Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro [Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Miyagi 980-8578 (Japan)

    2016-08-28

    In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems including a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.

  11. Mechanical property estimation with ABI and FEM simulation

    International Nuclear Information System (INIS)

    Sharma, Kamal; Singh, P.K.; Das, Gautam; Bhasin, Vivek; Vaze, K.K.; Ghosh, A.K.

    2007-01-01

    A combined mechanical property evaluation methodology with ABI (Automated Ball Indentation) simulation and Artificial Neural Network (ANN) analysis is evolved to evaluate the mechanical properties for material. The experimental load deflection data is converted into meaningful mechanical properties for this material. An ANN database is generated with the help of contact type finite element analysis by numerically simulating the ABI process for various magnitudes of yield strength (σ yp ) (200 MPa - 500 MPa) with a range of strain hardening exponent (n) (0.1 - 0.5) and strength coefficient (K) (500 MPa - 1500 MPa). For the present problem, a ball indenter of 1.57 mm diameter having Young's modulus approximately 100 times more than the test piece is used to minimize the error due to indenter deformation. Test piece dimension is kept large enough in comparison to the indenter configuration in the simulation to minimize the deflection at the outer edge of the test piece. Further this database after the neural network training; is used to analyze measured material properties of different test pieces. The ANN predictions are reconfirmed with contact type finite element analysis for an arbitrary selected test sample. The methodology evolved in this work can be extended to predict material properties for any irradiated nuclear material in the service. (author)

  12. Molecular dynamics simulation of thermophysical properties of undercooled liquid cobalt

    International Nuclear Information System (INIS)

    Han, X J; Wang, J Z; Chen, M; Guo, Z Y

    2004-01-01

    Molecular dynamics simulations with two different embedded-atom-method (EAM) potentials are applied to calculate the density, specific heat and self-diffusion coefficient of liquid cobalt at temperatures above and below the melting temperature. Simulation shows that Pasianot's EAM model of cobalt constructed on the basis of a hcp structure is more successful than Stoop's EAM model in the framework of a fcc structure in predicting the thermophysical properties of liquid cobalt. Simulations with Pasianot's EAM model indicate that the density fits into ρ = 7.49-9.17 x 10 -4 (T- T m ) g cm -3 , and the self-diffusion coefficient is given by D = 1.291 x 10 -7 exp(-48 795.71/RT) m 2 s -1 . Dissimilar to the linear dependence of the density and the Arrhenius dependence of the self-diffusion coefficient on temperature, the specific heat shows almost a constant value of 38.595 ± 0.084 J mol -1 K -1 within the temperature range of simulation. The simulated properties of liquid cobalt are compared with experimental data available. Comparisons show reasonable agreements between the simulated results from Pasianot's EAM model and experimental data

  13. Simulation of Cell Dielectric Properties Based on COMSOL

    Directory of Open Access Journals (Sweden)

    Shudong Li

    2018-03-01

    Full Text Available The dielectric properties of cells can be observed by injecting a low amplitude current at different frequencies (1MHz~100MHz. The simulation research is taken on the software platform named COMSOL Multiphysics. The electric field and the cell model is created with prior information. By simulation, itrs verified that at low frequencies, the region of interest (ROI behaves the conductivity characteristic while the electrical signal cannot pass through the cell membrane due to its capacitor properties. With the excitation frequency increasing, the ROI behaves more permittivity characteristic that the current flowing through the cell membrane becomes more and the current density increases. The research of the cell dielectric properties provides an auxiliary method to diagnose the status of the cell.

  14. Investigation of electronic and magnetic properties of FeS: First principle and Monte Carlo simulations

    Science.gov (United States)

    Bouachraoui, Rachid; El Hachimi, Abdel Ghafour; Ziat, Younes; Bahmad, Lahoucine; Tahiri, Najim

    2018-06-01

    Electronic and magnetic properties of hexagonal Iron (II) Sulfide (hexagonal FeS) have been investigated by combining the Density functional theory (DFT) and Monte Carlo simulations (MCS). This compound is constituted by magnetic hexagonal lattice occupied by Fe2+ with spin state (S = 2). Based on ab initio method, we calculated the exchange coupling JFe-Fe between two magnetic atoms Fe-Fe in different directions. Also phase transitions, magnetic stability and magnetizations have been investigated in the framework of Monte Carlo simulations. Within this method, a second phase transition is observed at the Néel temperature TN = 450 K. This finding in good agreement with the reported data in the literature. The effect of the applied different parameters showed how can these parameters affect the critical temperature of this system. Moreover, we studied the density of states and found that the hexagonal FeS will be a promoting material for spintronic applications.

  15. A new ion-exchange adsorbent with paramagnetic properties for the separation of genomic DNA.

    Science.gov (United States)

    Feng, Guodong; Jiang, Luan; Wen, Puhong; Cui, Yali; Li, Hong; Hu, Daodao

    2011-11-21

    A new ion-exchange adsorbent (IEA) derived from Fe(3)O(4)/SiO(2)-GPTMS-DEAE with paramagnetic properties was prepared. Fe(3)O(4) nanoparticles were firstly prepared in water-in-oil microemulsion. The magnetic Fe(3)O(4) particles were modified in situ by hydrolysis and condensation reactions with tetraethoxysilane (TEOS) to form the core-shell Fe(3)O(4)/SiO(2). The modified particles were further treated by 3-glycidoxypropyltrimethoxysilane (GPTMS) to form Fe(3)O(4)/SiO(2)-GPTMS nanoparticles. Fe(3)O(4)/SiO(2)-GPTMS-DEAE nanoparticles (IEA) were finally obtained through the condensation reaction between the Cl of diethylaminoethyl chloride-HCl (DEAE) and the epoxy groups of GPTMS in the Fe(3)O(4)/SiO(2)-GPTMS. The obtained IEA has features of paramagnetic and ion exchange properties because of the Fe(3)O(4) nanoparticles and protonated organic amine in the sample. The intermediates and final product obtained in the synthesis process were characterized. The separation result of genomic DNA from blood indicated that Fe(3)O(4)/SiO(2)-GPTMS-DEAE nanoparticles have outstanding advantages in operation, selectivity, and capacity.

  16. Simulating forest productivity and surface-atmosphere carbon exchange in the BOREAS study region

    Energy Technology Data Exchange (ETDEWEB)

    Kimball, J.S.; Thornton, P.E.; White, M.A.; Running, S.W. [Montana Univ., Missoula, MT (United States). School of Forestry

    1997-12-31

    Studies have shown that the boreal forest region is in danger of experiencing significant warming and drying in response to increases in atmospheric CO{sub 2} concentration and other greenhouse gases. Since the boreal forest region contains 16-24 per cent of the world`s soil carbon, warming in this region could result in a rapid, large-scale displacement and redistribution of boreal forest, enhanced release of CO{sub 2} to the atmosphere, and an intensification of global warming. A study was conducted in which a process-based, general ecosystem model (BIOME-BGC) was used to simulate daily gross primary production, maintenance and heterotrophic respiration, net primary production and net ecosystem carbon exchange of boreal aspen, jack pine and black spruce. The objective was to integrate point measurements across multiple spatial and temporal scales using process level models of the boreal forest water, energy and biogeochemical cycles. Climate characteristics that control simulated carbon fluxes were also studied. Results showed that trees with large daily evapotranspiration rates and those situated on sandy soils with low water holding capacities were especially vulnerable to increased temperature and drought conditions. Trees subject to frequent water stress during the growing season, particularly older trees that exhibit low photosynthetic and high respiration rates, were on the margin between being annual net sources or sinks for atmospheric carbon. 71 refs., 3 tabs., 5 figs.

  17. Plasticity of 150-loop in influenza neuraminidase explored by Hamiltonian replica exchange molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Nanyu Han

    Full Text Available Neuraminidase (NA of influenza is a key target for antiviral inhibitors, and the 150-cavity in group-1 NA provides new insight in treating this disease. However, NA of 2009 pandemic influenza (09N1 was found lacking this cavity in a crystal structure. To address the issue of flexibility of the 150-loop, Hamiltonian replica exchange molecular dynamics simulations were performed on different groups of NAs. Free energy landscape calculated based on the volume of 150-cavity indicates that 09N1 prefers open forms of 150-loop. The turn A (residues 147-150 of the 150-loop is discovered as the most dynamical motif which induces the inter-conversion of this loop among different conformations. In the turn A, the backbone dynamic of residue 149 is highly related with the shape of 150-loop, thus can function as a marker for the conformation of 150-loop. As a contrast, the closed conformation of 150-loop is more energetically favorable in N2, one of group-2 NAs. The D147-H150 salt bridge is found having no correlation with the conformation of 150-loop. Instead the intimate salt bridge interaction between the 150 and 430 loops in N2 variant contributes the stabilizing factor for the closed form of 150-loop. The clustering analysis elaborates the structural plasticity of the loop. This enhanced sampling simulation provides more information in further structural-based drug discovery on influenza virus.

  18. Parametric simulation and experimental analysis of earth air heat exchanger with solar air heating duct

    Directory of Open Access Journals (Sweden)

    Sanjeev Jakhar

    2016-06-01

    Full Text Available Earth air heat exchanger (EAHE systems are insufficient to meet the thermal comfort requirements in winter conditions. The low heating potential of such systems can be improved by integrating the system with solar air heating duct (SAHD. The aim of this paper is to present a model to estimate the heating potential for EAHE system with and without SAHD. The model is generated using TRNSYS 17 simulation tool and validated against experimental investigation on an experimental set-up in Ajmer, India. The experiment was done during the winter season, where the system was evaluated for different inlet flow velocities, length and depth of buried pipe. From the experimentation, it was observed that the depth of 3.7 m is sufficient for pipe burial and the 34 m length of pipe is sufficient to get optimum EAHE outlet temperature. It is also observed that increase in flow velocity results in drop in EAHE outlet temperature, while room temperature is found to increase for higher velocities (5 m/s. The COP of the system also increased up to 6.304 when assisted with solar air heating duct. The results obtained from the experiment data are in good agreement with simulated results within the variation of up to 7.9%.

  19. Microwave-assisted shingled magnetic recording simulations on an exchange-coupled composite medium

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, T., E-mail: t-tanaka@ed.kyushu-u.ac.jp [Department of Electronics, Graduate School of Information Science and Electrical Engineering, Kyushu University, Motoota 744, Nishi-ku, Fukuoka 819-0395 (Japan); Kashiwagi, S. [Department of Electronics, Graduate School of Information Science and Electrical Engineering, Kyushu University, Motoota 744, Nishi-ku, Fukuoka 819-0395 (Japan); Kanai, Y. [Department of Information and Electronics Engineering, Niigata Institute of Technology, Fujihashi 1719, Kashiwazaki, Niigata 945-1195 (Japan); Matsuyama, K. [Department of Electronics, Graduate School of Information Science and Electrical Engineering, Kyushu University, Motoota 744, Nishi-ku, Fukuoka 819-0395 (Japan)

    2016-10-15

    The potential of microwave-assisted magnetic recording combined with the shingled recording scheme has been studied by simulating read/write processes on exchange-coupled composite media focusing on recording characteristics in the cross-track direction. Microwave fields enhance writability, especially at the track edge, resulting in lower noise and higher signal-to-noise ratio (SNR), which enables higher track density in the shingled recording scheme. Read/write simulations of microwave-assisted shingled recording achieve 1.4 Mtracks/in. while retaining high SNR. Further increases in SNR and track density will require either a narrower reader or track edge noise reduction. - Highlights: • Signal recording of shingled magnetic recording using an asymmetric single pole type head combined with a microwave assistance was numerically demonstrated. • Writability is improved by microwave fields with a moderate frequency at the track edge of the shielded side, resulting in higher signal-to-noise ratio. • 1.41 Mtpi of track density is feasible for the recording scheme of shingled magnetic recording with microwave assistance.

  20. Microwave-assisted shingled magnetic recording simulations on an exchange-coupled composite medium

    International Nuclear Information System (INIS)

    Tanaka, T.; Kashiwagi, S.; Kanai, Y.; Matsuyama, K.

    2016-01-01

    The potential of microwave-assisted magnetic recording combined with the shingled recording scheme has been studied by simulating read/write processes on exchange-coupled composite media focusing on recording characteristics in the cross-track direction. Microwave fields enhance writability, especially at the track edge, resulting in lower noise and higher signal-to-noise ratio (SNR), which enables higher track density in the shingled recording scheme. Read/write simulations of microwave-assisted shingled recording achieve 1.4 Mtracks/in. while retaining high SNR. Further increases in SNR and track density will require either a narrower reader or track edge noise reduction. - Highlights: • Signal recording of shingled magnetic recording using an asymmetric single pole type head combined with a microwave assistance was numerically demonstrated. • Writability is improved by microwave fields with a moderate frequency at the track edge of the shielded side, resulting in higher signal-to-noise ratio. • 1.41 Mtpi of track density is feasible for the recording scheme of shingled magnetic recording with microwave assistance.

  1. Simulation and experimental study on thermal optimization of the heat exchanger for automotive exhaust-based thermoelectric generators

    Directory of Open Access Journals (Sweden)

    C.Q. Su

    2014-11-01

    Full Text Available Thermoelectric technology has revealed the potential for automotive exhaust-based thermoelectric generator (TEG, which contributes to the improvement of the fuel economy of the engine-powered vehicle. As a major factor, thermal capacity and heat transfer of the heat exchanger affect the performance of TEG effectively. With the thermal energy of exhaust gas harvested by thermoelectric modules, a temperature gradient appears on the heat exchanger surface, so as the interior flow distribution of the heat exchanger. In order to achieve uniform temperature distribution and higher interface temperature, the thermal characteristics of heat exchangers with various heat transfer enhancement features are studied, such as internal structure, material and surface area. Combining the computational fluid dynamics simulations and infrared test on a high-performance engine with a dynamometer, the thermal performance of the heat exchanger is evaluated. Simulation and experiment results show that a plate-shaped heat exchanger made of brass with accordion-shaped internal structure achieves a relatively ideal performance, which can practically improve overall thermal performance of the TEG.

  2. Extension of Generalized Fluid System Simulation Program's Fluid Property Database

    Science.gov (United States)

    Patel, Kishan

    2011-01-01

    This internship focused on the development of additional capabilities for the General Fluid Systems Simulation Program (GFSSP). GFSSP is a thermo-fluid code used to evaluate system performance by a finite volume-based network analysis method. The program was developed primarily to analyze the complex internal flow of propulsion systems and is capable of solving many problems related to thermodynamics and fluid mechanics. GFSSP is integrated with thermodynamic programs that provide fluid properties for sub-cooled, superheated, and saturation states. For fluids that are not included in the thermodynamic property program, look-up property tables can be provided. The look-up property tables of the current release version can only handle sub-cooled and superheated states. The primary purpose of the internship was to extend the look-up tables to handle saturated states. This involves a) generation of a property table using REFPROP, a thermodynamic property program that is widely used, and b) modifications of the Fortran source code to read in an additional property table containing saturation data for both saturated liquid and saturated vapor states. Also, a method was implemented to calculate the thermodynamic properties of user-fluids within the saturation region, given values of pressure and enthalpy. These additions required new code to be written, and older code had to be adjusted to accommodate the new capabilities. Ultimately, the changes will lead to the incorporation of this new capability in future versions of GFSSP. This paper describes the development and validation of the new capability.

  3. Mathematical simulation and calculation of the continuous countercurrent process of ion-exchange extraction of strontium from strongly mineralized solutions

    International Nuclear Information System (INIS)

    Nikashina, V.A.; Guryanova, L.N.; Baturova, L.L.; Venetsianov, E.V.; Ivanov, V.A.; Nikolaev, N.P.

    1993-01-01

    The program open-quotes Countercurrentclose quotes is developed for the simulation of a continuous ion-exchange extraction of strontium from strongly mineralized NaCl and CaCl 2 solutions using a KB-4 carboxylic cation-exchanger in the countercurrent columns. The program allows one to Calculate the conditions of Ca and Sr separation depending on the mode of operation at the sorption and regeneration stages, the residual Sr content on the overloaded sorbent, and the Sr separation on incompletely regenerated KB-4. It also makes it possible to find the optimal separation conditions. The program open-quotes Countercurrentclose quotes can be also used to simulate other ion-exchange processes

  4. CO 2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study

    KAUST Repository

    Chen, Yifei; Nalaparaju, Anjaiah; Eddaoudi, Mohamed; JIANG, Jianwen

    2012-01-01

    A molecular simulation study is reported for CO 2 adsorption in rho zeolite-like metal-organic framework (rho-ZMOF) exchanged with a series of cations (Na +, K +, Rb +, Cs +, Mg 2+, Ca 2+, and Al 3+). The isosteric heat and Henry's constant

  5. Sr2+ and Cs+ ion exchange properties of KLn(PO3)4: Ln = Ce and Eu

    International Nuclear Information System (INIS)

    Samatha, B.; Achary, S.N.; Tyagi, A.K.; Ramkumar, Jayshree; Chandramouleeswaran, S.

    2014-01-01

    With the aim to study the potential of layered phosphates as ion exchangers two stoichiometric compositions as KLn(PO 3 ) 4 with Ln = Ce and Eu were prepared by solid state reaction and characterized by powder X-ray diffraction method. The Cs + and Sr 2+ exchange properties of both materials were investigated using standard solutions of Sr 2 + or Cs + in low acidic aqueous medium

  6. Ion-exchange properties of microporous tungstates: novel adsorbents for nuclear waste management applications

    International Nuclear Information System (INIS)

    Griffith, C.S.; Luca, V.; Eddowes, R.C.; Keegan, E.A.; Scales, N.

    2003-01-01

    A hydrothermally prepared tungsten oxide-based phase, ATS-1 (ANSTO Tungstate Sorbent), of nominal composition, Na 0.3 Mo 0.1 W 0.9O3 .χH 2 O, has been shown to display promising selectivity for both Cs + and Sr 2+ cations from acidic simulant, indicative of the Intermediate Level Liquid Waste (ILLW) produced from 99 Mo radioisotope production at the ANSTO site. The development of an inorganic ion-exchanger that displays such selectivity for both Cs + and Sr 2+ in acidic solutions has previously eluded researchers in the field of inorganic ion-exchangers. The ATS-1 adsorbent also displays exquisite selectivity for lead (and polonium) in low to high acidity solutions, and as such is being further investigated as a method to reduce the radiological hazard from 210 Pb and 210 Po during the processing of uranium ore bodies. The adsorption of Cs + , Sr 2+ and Pb 2+ cations by ATS-1 has been extensively investigated with respect to the kinetics of adsorption, capacity and the effect of competing cations viz. Na + , K + . The ATS-1 adsorbent has also been successfully granulated with an inert, organic matrix, which has consequently allowed the study of cation adsorption using more application-based, column separations. The results of these investigations suggest that these materials have potential application in several nuclear waste management issues in Australia at the present

  7. Effect of the conditions of preparation on the properties of a cellulose exchanger containing salicylic acid as a functional group

    Energy Technology Data Exchange (ETDEWEB)

    Lieser, K H; Foerster, M; Burba, P [Technische Hochschule Darmstadt (Germany, F.R.). Fachbereich Anorganische Chemie und Kernchemie

    1977-04-01

    The preparation of a cellulose derivative containing salicylic acid as functional group was varied in order to find optimal conditions with respect to fast exchange as well as high capacity. Two kinds of cellulose (cross-linked and microcrystalline) and different reaction times were used. The properties of the products were investigated by titration curves to determine the capacity and by measuring the non-isotopic exchange Na/sup +//*Fe/sup 3 +/ and the isotopic exchange *Fe/sup 3 +//Fe/sup 3 +/ as a function of time. Microcrystalline cellulose and a reaction time of 15 min gave optimal results.

  8. Long fiber polymer composite property calculation in injection molding simulation

    Science.gov (United States)

    Jin, Xiaoshi; Wang, Jin; Han, Sejin

    2013-05-01

    Long fiber filled polymer composite materials have attracted a great attention and usage in recent years. However, the injection and compression molded long fiber composite materials possess complex microstructures that include spatial variations in fiber orientation and length. This paper presents the recent implemented anisotropic rotary diffusion - reduced strain closure (ARD-RSC) model for predicting fiber orientation distribution[1] and a newly developed fiber breakage model[2] for predicting fiber length distribution in injection and compression molding simulation, and Eshelby-Mori-Tanaka model[3,4] with fiber-matrix de-bonding model[5] have been implemented to calculate the long fiber composite property distribution with predicted fiber orientation and fiber length distributions. A validation study on fiber orientation, fiber breakage and mechanical property distributions are given with injection molding process simulation.

  9. Phosphorus Adsorption and Desorption Properties of Minnesota Basalt Lunar Simulant and Lunar Glass Simulant

    Science.gov (United States)

    Sutter, Brad; Hossner, Lloyd R.; Ming, Douglas W.

    1996-01-01

    Phosphorus (P) adsorption and desorption characteristics of Minnesota Basalt Lunar Simulant (MBLS) and Lunar Glass Simulant (LGS) were evaluated. Results of P interactions with lunar simulants indicated that mineral and glass components adsorbed between 50 and 70% of the applied P and that between 85 and 100% of the applied P was desorbed. The Extended Freundlich equation best described the adsorption data (r(sup 2) = 0.92), whereas the Raven/Hossner equation best described the desorption data ((r(sup 2) = 0.97). Kinetic desorption results indicated that MBLS and LGS released most of their P within 15 h. The expanded Elovich equation fit the data best at shorter times while t/Q(sub DT) equation had a better fit at longer times. These results indicate that P does not strongly adsorb to the two simulants and that any P that was adsorbed was readily desorbed in the presence of anion exchange resin. This work suggests that multiple small applications of P (10-20 mg P/kg) should be added to the simulants to ensure adequate solution P for plant uptake and efficient use of P fertilizer.

  10. Property measurements and inner state estimation of simulated fuel debris

    Energy Technology Data Exchange (ETDEWEB)

    Hirooka, S.; Kato, M.; Morimoto, K.; Washiya, T. [Japan Atomic Energy Agency, Ibaraki (Japan)

    2014-07-01

    Fuel debris properties and inner state such as temperature profile were evaluated by using analysis of simulated fuel debris manufactured from UO{sub 2} and oxidized zircaloy. The center of the fuel debris was expected to be molten state soon after the melt down accident of LWRs because power density was very high. On the other hand, the surface of the fuel debris was cooled in the water. This large temperature gradient may cause inner stress and consequent cracks were expected. (author)

  11. Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

    OpenAIRE

    Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping

    2012-01-01

    We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition...

  12. Simulative calculation of bromo-polystyrene mechanical properties

    CERN Document Server

    Wang Chao; Tang Yong Jian

    2002-01-01

    The non-crystal model of polystyrene and bromo-polystyrene was established with the help of simulative software in the computer. DREIDING was chosen as force field and its parameters is modified according to the published data. Based on the calculation results and other published data the mechanism properties of polystyrene and bromo-polystyrene, such as bulk module, Yong's module and Poisson's ratios, were discussed

  13. Chelation Ion Exchange Properties of 2, 4-Dihydroxyacetophenone-Biuret-Formaldehyde Terpolymer Resin

    Directory of Open Access Journals (Sweden)

    Sanjiokumar S. Rahangdale

    2009-01-01

    Full Text Available The terpolymer resin 2, 4-HABF has been synthesized by the condensation of 2, 4-dihydroxyacetophenone (2, 4-HA and biuret (B with formaldehyde (F in 1:1:2 molar ratios in presence of 2 M hydrochloric acid as catalyst. UV-Visible, IR and proton NMR spectral studies have been carried out to elucidate the structure of the resin. A terpolymer (2, 4-HABF proved to be a selective chelating ion exchange polymer for certain metals. Chelating ion-exchange properties of this polymer were studied for Fe3+, Cu2+, Ni2+, Co2+, Zn2+, Cd2+ and Pb2+ ions. A batch equilibrium method was employed in the study of the selectivity of metal ion uptake involving the measurement of the distribution of a given metal ion between the polymer sample and a solution containing the metal ion. The study was carried out over a wide pH range and in media of various ionic strengths. The polymer showed highest selectivity for Fe3+, Cu2+ ions than for Ni2+, Co2+, Zn2+, Cd2+, and Pb2+ ions. Study of distribution ratio as a formation of pH indicates that the amount of metal ion taken by resin is increases with the increasing pH of the medium.

  14. Characterization of Elevated Temperature Properties of Heat Exchanger and Steam Generator Alloys

    International Nuclear Information System (INIS)

    Wright, J.K.; Carroll, L.J.; Benz, J.K.; Simpson, J.A.; Wright, R.N.; Lloyd, W.R.; Chapman, J.A.

    2010-01-01

    The Next Generation Nuclear Plant project is considering Alloy 800H and Alloy 617 for steam generator and intermediate heat exchangers. It is envisioned that a steam generator would operate with reactor outlet temperatures from 750 to 800 C, while an intermediate heat exchanger for primary to secondary helium would operate up to an outlet temperature of 950 C. Although both alloys are of interest due in part to their technical maturity, a number of specific properties require further characterization for design of nuclear components. Strain rate sensitivity of both alloys has been characterized and is found to be significant above 600 C. Both alloys also exhibit dynamic strain aging, characterized by serrated flow, over a wide range of temperatures and strain rates. In general dynamic strain aging is observed to begin at higher temperatures and serrated flow persists to higher temperatures in Alloy 617 compared to Alloy 800H. Dynamic strain aging is a concern for these materials since it is observed to result in reduced ductility for many solid solution alloys. The role of dynamic strain aging in the creep-fatigue behavior of Alloy 617 at temperatures of 800 C and above has also been examined in detail. Serrated flow is found to persist in cyclic stress-strain curves up to nearly the cycle to failure in some temperature and strain regimes. Results of those experiments and implications for creep-fatigue testing protocols will be described.

  15. Magnetic and exchange bias properties of YCo thin films and IrMn/YCo bilayers

    Science.gov (United States)

    Venkat Narayana, M.; Manivel Raja, M.; Jammalamadaka, S. Narayana

    2018-02-01

    We report on the structural and magnetic properties of YCo thin films and IrMn/YCo bilayers. X-ray diffraction infer that all the films are amorphous in nature. Magnetization versus magnetic field measurements reveal room temperature soft ferromagnetism in all the YCo films. Thin films which were grown at 100 W sputter power with growth rates of 0.677, 0.694 and 0.711 Å/sec show better morphology and composition than 50 W (0.333, 0.444 and 0.277 Å/sec) grown films. Perpendicular exchange bias in as deposited bilayers is evident for IrMn/YCo bilayers. Exchange bias (EB) decreases in case of in plane measurements and enhances for out of plane measurements after perpendicular field annealing. EB is more in case of out of plane direction due to large perpendicular anisotropy in comparison with in plane direction. Above the critical thickness, EB variation is explained on the basis of random field model in the Heisenberg regime, which has been proposed by Malozemoff. Indeed there exists an inverse relationship between EB and IrMn layer thickness. Evidenced vertical shift apart from the horizontal shift for magnetization loops is attributed to frozen magnetic moments in one of the layers at the interface. Present results would prove to be helpful in spintronic device applications.

  16. Properties of nanoparticles affecting simulation of fibrous gas filter performance

    International Nuclear Information System (INIS)

    Tronville, Paolo; Rivers, Richard

    2015-01-01

    Computational Fluid Dynamics (CFD) codes allow detailed simulation of the flow of gases through fibrous filter media. When the pattern of gas flow between fibers has been established, simulated particles of any desired size can be “injected” into the entering gas stream, and their paths under the influence of aerodynamic drag, Brownian motion and electrostatic forces tracked. Particles either collide with a fiber, or pass through the entire filter medium. They may bounce off the fiber surface, or adhere firmly to the surface or to particles previously captured. Simulated injection of many particles at random locations in the entering stream allows the average probability of capture to be calculated. Many particle properties must be available as parameters for the equations defining the forces on particles in the gas stream, at the moment of contact with a fiber, and after contact. Accurate values for all properties are needed, not only for predicting particle capture in actual service, but also to validate models for media geometries and computational procedures used in CFD. We present a survey of existing literature on the properties influencing nanoparticle dynamics and adhesion. (paper)

  17. Simulation and Design of Vehicle Exhaust Power Generation Systems: The Interaction Between the Heat Exchanger and the Thermoelectric Modules

    Science.gov (United States)

    Tao, Cong; Chen, Gang; Mu, Yu; Liu, Lisheng; Zhai, Pengcheng

    2015-06-01

    Vehicle exhaust power generation systems (VEPGS), mainly consisting of a heat exchanger, cooling system, thermoelectric modules (TEMs), and clamping device, have attracted wide interest and attention for power generation from waste heat. In this work, systematical research was conducted to investigate the thermal performance, power output, and thermal stress of a VEPGS by using the multifield coupling method. Different from previous research, this work simulates a model that integrates the heat exchanger and TEMs, focusing on the effect of the TEMs on the thermal performance of the heat exchanger. It is found that the TEMs have a significant effect on the thermal performance of the heat exchanger. When not considering the effects of the TEMs, the hot-end temperature of the TEMs would be seriously underestimated, which would result in underestimation of the power output of the VEPGS and the level of thermal stress of the TEMs. Meanwhile, when considering the effect of the TEMs, the hot-end temperature distribution exhibits significant changes, and its temperature uniformity is significantly improved. The results suggest that, in VEPGS design and optimization, the interaction between the heat exchanger and TEMs should be considered. This study also contributes to a more accurate assessment method for VEPGS design and simulation.

  18. Simulation of Reynolds number influence on heat exchange in turbulent flow of medium slurry

    Science.gov (United States)

    Bartosik, A.

    2016-10-01

    The paper deals with the numerical simulation of mass and heat exchange in turbulent flow of solid-liquid mixture in the range of averaged solid particle diameter from 0.10mm to 0.80mm, named further as the medium slurry. Physical model assumes that dispersed phase is fully suspended and a turbulent flow is hydro-dynamically, and thermally developed in a straight horizontal pipeline. Taking into account the aforementioned assumptions the slurry is treated as a single-phase flow with increased density, while viscosity is equals to a carrier liquid viscosity. The mathematical model constitutes time averaged momentum equation in which the turbulent stress tensor was designated using a two-equation turbulence model, which makes use of the Boussinesq eddy-viscosity hypothesis. Turbulence damping function in the turbulence model was especially designed for the medium slurry. In addition, an energy equation has been used in which a convective term was determined from the energy balance acting on a unit pipe length, assuming linear changes of temperature in main flow direction. Finally, the mathematical model of non-isothermal medium slurry flow comprises four partial differential equations, namely momentum and energy equations, equations of kinetic energy of turbulence and its dissipation rate. Four partial differential equations were solved by a finite difference scheme using own computer code. The objective of the paper is to examine the influence of Reynolds number on temperature profiles and Nusselt number in turbulent flow of medium slurry in the range of solids concentration from 0% to 30% by volume. The effect of influential factors on heat transfer between the pipe and slurry is analysed. The paper demonstrates substantial impact of Reynolds number and solids volume fraction on the Nusselt number. The results of numerical simulation are reviewed.

  19. An Assessment of Transport Property Estimation Methods for Ammonia–Water Mixtures and Their Influence on Heat Exchanger Size

    DEFF Research Database (Denmark)

    Kærn, Martin Ryhl; Modi, Anish; Jensen, Jonas Kjær

    2015-01-01

    Transport properties of fluids are indispensable for heat exchanger design. The methods for estimating the transport properties of ammonia–water mixtures are not well established in the literature. The few existent methods are developed from none or limited, sometimes inconsistent experimental...... of ammonia–water mixtures. Firstly, the different methods are introduced and compared at various temperatures and pressures. Secondly, their individual influence on the required heat exchanger size (surface area) is investigated. For this purpose, two case studies related to the use of the Kalina cycle...... the interpolative methods in contrast to the corresponding state methods. Nevertheless, all possible mixture transport property combinations used herein resulted in a heat exchanger size within 4.3 % difference for the flue-gas heat recovery boiler, and within 12.3 % difference for the oil-based boiler....

  20. Ion-exchange properties of cesium and strontium into zeolites from sodium salt solutions

    International Nuclear Information System (INIS)

    Kanno, Takuji; Hashimoto, Hiroyuki; Ohtani, Tozo.

    1978-01-01

    The ion-exchange properties of cesium and strontium into zeolite from sodium salt solution has been studied in zeolite A, zeolite X, zeolite Y, mordenite and clinoptilolite. The distribution of cesium into mordenite from about 1 -- 2 M sodium chloride and sodium hydroxide solutions is considerably larger than that into zeolite A. The distribution coefficient for 2 M solution of sodium salts was about 300. Therefore, the separation of cesium from sodium salt solution is possible by using mordenite. The distribution of strontium into zeolites form 1 -- 2 M solutions of sodium chloride and sodium nitrate were in the order of zeolite A>zeolite X>zeolite Y asymptoticaly equals mordenite. The distribution coefficient of 230 was obtained for 1 M solutions of sodium salts. The anion in solutions had no effect on the distribution of cesium and strontium into zeolite from sodium salt solution. (author)

  1. Numerical simulation of advective-dispersive multisolute transport with sorption, ion exchange and equilibrium chemistry

    Science.gov (United States)

    Lewis, F.M.; Voss, C.I.; Rubin, Jacob

    1986-01-01

    A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)

  2. Materials used to simulate physical properties of human skin.

    Science.gov (United States)

    Dąbrowska, A K; Rotaru, G-M; Derler, S; Spano, F; Camenzind, M; Annaheim, S; Stämpfli, R; Schmid, M; Rossi, R M

    2016-02-01

    For many applications in research, material development and testing, physical skin models are preferable to the use of human skin, because more reliable and reproducible results can be obtained. This article gives an overview of materials applied to model physical properties of human skin to encourage multidisciplinary approaches for more realistic testing and improved understanding of skin-material interactions. The literature databases Web of Science, PubMed and Google Scholar were searched using the terms 'skin model', 'skin phantom', 'skin equivalent', 'synthetic skin', 'skin substitute', 'artificial skin', 'skin replica', and 'skin model substrate.' Articles addressing material developments or measurements that include the replication of skin properties or behaviour were analysed. It was found that the most common materials used to simulate skin are liquid suspensions, gelatinous substances, elastomers, epoxy resins, metals and textiles. Nano- and micro-fillers can be incorporated in the skin models to tune their physical properties. While numerous physical skin models have been reported, most developments are research field-specific and based on trial-and-error methods. As the complexity of advanced measurement techniques increases, new interdisciplinary approaches are needed in future to achieve refined models which realistically simulate multiple properties of human skin. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  3. Mathematical simulation and calculation of continuous countercurrent process of ion-exchange extraction of strontium from strongly mineralized solutions

    International Nuclear Information System (INIS)

    Nikashina, V.A.; Venitsianov, E.V.; Ivanov, V.A.; Gur'yanova, L.N.; Nikolaev, N.P.; Baturova, L.L.; Moskovskij Gosudarstvennyj Univ., Moscow

    1993-01-01

    A program 'Countercurrent' is developed for the simulation of a continuous ion-exchange extraction of strontium from the strongly mineralized solutions containing NaCl and CaCl 2 using carboxylic cation exchanger KB-4 in countercurrent columns. The use of the program allows one to calculate the consitions of Ca and Sr separation depending on the modes of operation at the stage of sorption as well as regeneration, to calculate a residual Sr content on an overloaded sorbent and Sr separation on an incompletely regenerated KB-4, and to find the optimal separation conditions

  4. Synthesis of ultrasmall Li-Mn spinel oxides exhibiting unusual ion exchange, electrochemical, and catalytic properties

    Science.gov (United States)

    Miyamoto, Yumi; Kuroda, Yoshiyuki; Uematsu, Tsubasa; Oshikawa, Hiroyuki; Shibata, Naoya; Ikuhara, Yuichi; Suzuki, Kosuke; Hibino, Mitsuhiro; Yamaguchi, Kazuya; Mizuno, Noritaka

    2015-10-01

    The efficient surface reaction and rapid ion diffusion of nanocrystalline metal oxides have prompted considerable research interest for the development of high functional materials. Herein, we present a novel low-temperature method to synthesize ultrasmall nanocrystalline spinel oxides by controlling the hydration of coexisting metal cations in an organic solvent. This method selectively led to Li-Mn spinel oxides by tuning the hydration of Li+ ions under mild reaction conditions (i.e., low temperature and short reaction time). These particles exhibited an ultrasmall crystallite size of 2.3 nm and a large specific surface area of 371 ± 15 m2 g-1. They exhibited unique properties such as unusual topotactic Li+/H+ ion exchange, high-rate discharge ability, and high catalytic performance for several aerobic oxidation reactions, by creating surface phenomena throughout the particles. These properties differed significantly from those of Li-Mn spinel oxides obtained by conventional solid-state methods.

  5. Synthesis of ultrasmall Li–Mn spinel oxides exhibiting unusual ion exchange, electrochemical, and catalytic properties

    Science.gov (United States)

    Miyamoto, Yumi; Kuroda, Yoshiyuki; Uematsu, Tsubasa; Oshikawa, Hiroyuki; Shibata, Naoya; Ikuhara, Yuichi; Suzuki, Kosuke; Hibino, Mitsuhiro; Yamaguchi, Kazuya; Mizuno, Noritaka

    2015-01-01

    The efficient surface reaction and rapid ion diffusion of nanocrystalline metal oxides have prompted considerable research interest for the development of high functional materials. Herein, we present a novel low-temperature method to synthesize ultrasmall nanocrystalline spinel oxides by controlling the hydration of coexisting metal cations in an organic solvent. This method selectively led to Li–Mn spinel oxides by tuning the hydration of Li+ ions under mild reaction conditions (i.e., low temperature and short reaction time). These particles exhibited an ultrasmall crystallite size of 2.3 nm and a large specific surface area of 371 ± 15 m2 g−1. They exhibited unique properties such as unusual topotactic Li+/H+ ion exchange, high-rate discharge ability, and high catalytic performance for several aerobic oxidation reactions, by creating surface phenomena throughout the particles. These properties differed significantly from those of Li–Mn spinel oxides obtained by conventional solid-state methods. PMID:26456216

  6. Physicochemical properties of prepared ion-exchangers from cellulose incorporated with different functional groups

    International Nuclear Information System (INIS)

    Nada, A.M.A.; Adel, A.M.

    2005-01-01

    Bagasse raw material and bleached bagasse pulp was used to prepare carbamoyl ethyl and Carboxylated cellulose ion exchangers. The effect of presence of lignin in the bagasse on the properties of the produced resin was estimated. The effect of crosslinking on the properties of the carbamoyl ethyl and carboxyl cellulose was investigated. The molecular structure of the produced resin is followed by using infrared spectroscopy. A new bands was seen at wavenumber 2152 cm-1 and a shoulder at 3140 cm-1 which are characteristic to the cyano group in cyanoethylated cellulose and to amino group in the carbamoyl ethyl cellulose. Also, a band was formed at 1715 cm-1 which formed by hydrolysis of cyanoethyl or carbamoyl ethyl cellulose and was characteristic to carboxyl group. A thermal gravimetric of the produced resin was investigated. The cyano group and carbamoyl group increases the resistance of cellulose toward thermal treatment. The efficiency of the produced resin toward metal ion uptake (Cu, Ni and Cr) from solution was studied

  7. Performance evaluation of cryogenic counter-flow heat exchangers with longitudinal conduction, heat in-leak and property variations

    Science.gov (United States)

    Jiang, Q. F.; Zhuang, M.; Zhu, Z. G.; Y Zhang, Q.; Sheng, L. H.

    2017-12-01

    Counter-flow plate-fin heat exchangers are commonly utilized in cryogenic applications due to their high effectiveness and compact size. For cryogenic heat exchangers in helium liquefaction/refrigeration systems, conventional design theory is no longer applicable and they are usually sensitive to longitudinal heat conduction, heat in-leak from surroundings and variable fluid properties. Governing equations based on distributed parameter method are developed to evaluate performance deterioration caused by these effects. The numerical model could also be applied in many other recuperators with different structures and, hence, available experimental data are used to validate it. For a specific case of the multi-stream heat exchanger in the EAST helium refrigerator, quantitative effects of these heat losses are further discussed, in comparison with design results obtained by the common commercial software. The numerical model could be useful to evaluate and rate the heat exchanger performance under the actual cryogenic environment.

  8. Quantification of iopamidol multi-site chemical exchange properties for ratiometric chemical exchange saturation transfer (CEST) imaging of pH

    International Nuclear Information System (INIS)

    Sun, Phillip Zhe; Longo, Dario Livio; Hu, Wei; Xiao, Gang; Wu, Renhua

    2014-01-01

    pH-sensitive chemical exchange saturation transfer (CEST) MRI holds great promise for in vivo applications. However, the CEST effect depends on not only exchange rate and hence pH, but also on the contrast agent concentration, which must be determined independently for pH quantification. Ratiometric CEST MRI normalizes the concentration effect by comparing CEST measurements of multiple labile protons to simplify pH determination. Iopamidol, a commonly used x-ray contrast agent, has been explored as a ratiometric CEST agent for imaging pH. However, iopamidol CEST properties have not been solved, determination of which is important for optimization and quantification of iopamidol pH imaging. Our study numerically solved iopamidol multi-site pH-dependent chemical exchange properties. We found that iopamidol CEST MRI is suitable for measuring pH between 6 and 7.5 despite that T 1 and T 2 measurements varied substantially with pH and concentration. The pH MRI precision decreased with pH and concentration. The standard deviation of pH determined from MRI was 0.2 and 0.4 pH unit for 40 and 20 mM iopamidol solution of pH 6, and it improved to be less than 0.1 unit for pH above 7. Moreover, we determined base-catalyzed chemical exchange for 2-hydrooxypropanamido (k sw = 1.2*10 pH−4.1 ) and amide (k sw = 1.2*10 pH−4.6 ) protons that are statistically different from each other (P < 0.01, ANCOVA), understanding of which should help guide in vivo translation of iopamidol pH imaging. (paper)

  9. 26 CFR 1.1031(d)-1 - Property acquired upon a tax-free exchange.

    Science.gov (United States)

    2010-04-01

    ... illustrated by the following example: Example: A exchanges real estate held for investment plus stock for real... estate held for investment which he purchased in 1940 for $10,000 in exchange for other real estate (to... $2,000 portion of the acquired real estate in exchange for the stock, since $2,000 is the fair market...

  10. Modeling and simulation of control system response to temperature disturbances in a coupled heat exchangers-AHTR system

    International Nuclear Information System (INIS)

    Skavdahl, I.; Utgikar, V.P.; Christensen, R.; Sabharwall, P.; Chen, M.; Sun, X.

    2016-01-01

    Highlights: • Control architecture defined for nuclear reactor-coupled heat exchangers system. • MATLAB code developed for simulation of system response for various temperature disturbances in the system. • Control system effective in maintaining controlled variables at desired set points. • New equilibrium steady state established using controllers. • Adaptive control system capable of switching manipulated variables based on system constraints. - Abstract: An effective control strategy is essential for maintaining optimum operational efficiency of the Advanced High Temperature Reactor (AHTR)-intermediate heat exchanger (IHX)-secondary heat exchanger (SHX) system for power conversion or process heat applications. A control system design is presented in this paper for the control of the coupled intermediate and secondary heat exchangers. The cold side outlet temperature of the SHX (T_c_o) and the hot side outlet temperature of the IHX (T_h_o_2) were identified as the controlled variables that were maintained at their set points by manipulating the flow rates of heat exchange media. Transfer functions describing the relationships between the controlled variables and the manipulated and load variables were developed and the system response to various temperature disturbances was simulated using a custom-developed MATLAB program. It was found that a step disturbance of ±10 °C in the process loop changed the thermal duty by ±650 kW, equal to 6.5% of the initial duty. Similar disturbances in the primary loop had a higher impact on the system. The control system design included a provision for the switching of manipulated variables to limit the adjustment in the magnitudes of the primary manipulated variables. Simulation results indicate that the controlled variables are maintained successfully at their desired points by the control system.

  11. Modeling and simulation of control system response to temperature disturbances in a coupled heat exchangers-AHTR system

    Energy Technology Data Exchange (ETDEWEB)

    Skavdahl, I. [Department of Chemical and Materials Engineering, University of Idaho, Moscow, ID 83844 (United States); Utgikar, V.P., E-mail: vutgikar@uidaho.edu [Department of Chemical and Materials Engineering, University of Idaho, Moscow, ID 83844 (United States); Christensen, R. [Nuclear Engineering Program, University of Idaho, Idaho Falls, ID 83402 (United States); Sabharwall, P. [Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Chen, M.; Sun, X. [Nuclear Engineering Program, Department of Mechanical and Aerospace Engineering, The Ohio State University, Columbus, OH 43210 (United States)

    2016-04-15

    Highlights: • Control architecture defined for nuclear reactor-coupled heat exchangers system. • MATLAB code developed for simulation of system response for various temperature disturbances in the system. • Control system effective in maintaining controlled variables at desired set points. • New equilibrium steady state established using controllers. • Adaptive control system capable of switching manipulated variables based on system constraints. - Abstract: An effective control strategy is essential for maintaining optimum operational efficiency of the Advanced High Temperature Reactor (AHTR)-intermediate heat exchanger (IHX)-secondary heat exchanger (SHX) system for power conversion or process heat applications. A control system design is presented in this paper for the control of the coupled intermediate and secondary heat exchangers. The cold side outlet temperature of the SHX (T{sub co}) and the hot side outlet temperature of the IHX (T{sub ho2}) were identified as the controlled variables that were maintained at their set points by manipulating the flow rates of heat exchange media. Transfer functions describing the relationships between the controlled variables and the manipulated and load variables were developed and the system response to various temperature disturbances was simulated using a custom-developed MATLAB program. It was found that a step disturbance of ±10 °C in the process loop changed the thermal duty by ±650 kW, equal to 6.5% of the initial duty. Similar disturbances in the primary loop had a higher impact on the system. The control system design included a provision for the switching of manipulated variables to limit the adjustment in the magnitudes of the primary manipulated variables. Simulation results indicate that the controlled variables are maintained successfully at their desired points by the control system.

  12. Simulation study of a proton exchange membrane (PEM) fuel cell system with autothermal reforming

    Energy Technology Data Exchange (ETDEWEB)

    Ersoz, Atilla [TUBITAK Marmara Research Centre, Energy Systems and Environmental Research Institute, 41470 Gebze, Kocaeli (Turkey); Olgun, Hayati [TUBITAK Marmara Research Centre, Energy Systems and Environmental Research Institute, 41470 Gebze, Kocaeli (Turkey); Ozdogan, Sibel [Marmara University, Faculty of Engineering, Department of Mechanical Engineering, 81040 Goztepe, Istanbul (Turkey)

    2006-08-15

    This paper presents the results of a study for a 100 kW net electrical power PEM fuel cell system. The major system components are an autothermal reformer, high and low temperature shift reactors, a preferential oxidation reactor, a PEM fuel cell, a combustor and an expander. Intensive heat integration within the PEM fuel cell system has been necessary to achieve acceptable net electrical efficiency levels. The calculations comprise the auxiliary equipment such as pumps, compressors, heaters, coolers, heat exchangers and pipes. The process simulation package 'ASPEN-HYSYS 3.1' has been used along with conventional calculations. The operation conditions of the autothermal reformer have been studied in detail to determine the values, which lead to the production of a hydrogen rich gas mixture with CO concentration at ppm level. The operation parameters of the other reactors have been determined considering the limitations implied by the catalysts involved. A gasoline type hydrocarbon fuel has been studied as the source for hydrogen production. The chemical composition of the hydrocarbon fuel affects the favorable operation conditions of autothermal reforming and the following fuel purification steps. Thermal efficiencies have been calculated for all of the major system components for selected operation conditions. The fuel cell stack efficiency has been calculated as a function of the number of cells (500-1250 cells). Efficiencies of all of the major system components along with auxiliary unit efficiencies determine the net electrical efficiency of the PEM fuel cell system. The obtained net electrical efficiency levels are between 30 (500 cells) and 37% (1250 cells). Hence, they are comparable with or higher than those of the conventional gasoline based internal combustion engine systems, in terms of the mechanical power efficiency.

  13. Simulation study of a proton exchange membrane (PEM) fuel cell system with autothermal reforming

    International Nuclear Information System (INIS)

    Ersoz, Atilla; Olgun, Hayati; Ozdogan, Sibel

    2006-01-01

    This paper presents the results of a study for a 100 kW net electrical power PEM fuel cell system. The major system components are an autothermal reformer, high and low temperature shift reactors, a preferential oxidation reactor, a PEM fuel cell, a combustor and an expander. Intensive heat integration within the PEM fuel cell system has been necessary to achieve acceptable net electrical efficiency levels. The calculations comprise the auxiliary equipment such as pumps, compressors, heaters, coolers, heat exchangers and pipes. The process simulation package 'ASPEN-HYSYS 3.1' has been used along with conventional calculations. The operation conditions of the autothermal reformer have been studied in detail to determine the values, which lead to the production of a hydrogen rich gas mixture with CO concentration at ppm level. The operation parameters of the other reactors have been determined considering the limitations implied by the catalysts involved. A gasoline type hydrocarbon fuel has been studied as the source for hydrogen production. The chemical composition of the hydrocarbon fuel affects the favorable operation conditions of autothermal reforming and the following fuel purification steps. Thermal efficiencies have been calculated for all of the major system components for selected operation conditions. The fuel cell stack efficiency has been calculated as a function of the number of cells (500-1250 cells). Efficiencies of all of the major system components along with auxiliary unit efficiencies determine the net electrical efficiency of the PEM fuel cell system. The obtained net electrical efficiency levels are between 30 (500 cells) and 37% (1250 cells). Hence, they are comparable with or higher than those of the conventional gasoline based internal combustion engine systems, in terms of the mechanical power efficiency

  14. Large Eddy Simulations of sediment entrainment induced by a lock-exchange gravity current

    Science.gov (United States)

    Kyrousi, Foteini; Leonardi, A.; Roman, F.; Armenio, V.; Zanello, F.; Zordan, J.; Juez, C.; Falcomer, L.

    2018-04-01

    Large Eddy simulations of lock-exchange gravity currents propagating over a mobile reach are presented. The numerical setting allows to investigate the sediment pick up induced by the currents and to study the underlying mechanisms leading to sediment entrainment for different Grashof numbers and grain sizes. First, the velocity field and the bed shear-stress distribution are investigated, along with turbulent structures formed in the flow, before the current reaches the mobile bed. Then, during the propagation of the current above the erodible section of the bed the contour plots of the entrained material are presented as well as the time evolution of the areas covered by the current and by the sediment at this section. The numerical outcomes are compared with experimental data showing a very good agreement. Overall, the study confirms that sediment pick up is prevalent at the head of the current where the strongest turbulence occurs. Further, above the mobile reach of the bed, settling process seems to be of minor importance, with the entrained material being advected downstream by the current. Additionally, the study shows that, although shear stress is the main mechanism that sets particles in motion, turbulent bursts as well as vertical velocity fluctuations are also necessary to counteract the falling velocity of the particles and maintain them into suspension. Finally, the analysis of the stability conditions of the current shows that, from one side, sediment concentration gives a negligible contribution to the stability of the front of the current and from the other side, the stability conditions provided by the current do not allow sediments to move into the ambient fluid.

  15. Endogenous minerals have influences on surface electrochemistry and ion exchange properties of biochar.

    Science.gov (United States)

    Zhao, Ling; Cao, Xinde; Zheng, Wei; Wang, Qun; Yang, Fan

    2015-10-01

    The feedstocks for biochar production are diverse and many of them contain various minerals in addition to being rich in carbon. Twelve types of biomass classified into 2 categories: plant-based and municipal waste, were employed to produce biochars under 350 °C and 500 °C. Their pH, point of zero net charge (PZNC), zeta potential, cation and anion exchange capacity (CEC and AEC) were analyzed. The municipal waste-based biochars (MW-BC) had higher mineral levels than the plant-based biochars (PB-BC). However, the water soluble mineral levels were lower in the MW-BCs due to the dominant presence of less soluble minerals, such as CaCO3 and (Ca,Mg)3(PO4)2. The higher total minerals in MW-BCs accounted for the higher PZNC (5.47-9.95) than in PB-BCs (1.91-8.18), though the PZNCs of the PB-BCs increased more than that of the MW-BCs as the production temperature rose. The minerals had influence on the zeta potentials via affecting the negative charges of biochars and the ionic strength of solution. The organic functional groups in PB-BCs such as -COOH and -OH had a greater effect on the CEC and AEC, while the minerals had a greater effect on that of MW-BCs. The measured CEC and AEC values had a strong positive correlation with the total amount of soluble cations and anions, respectively. Results indicated that biochar surface charges depend not only on the organic functional groups, but also on the minerals present and to some extent, minerals have more influences on the surface electrochemistry and ion exchange properties of biochar. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. General and specific statistical properties of foreign exchange markets during a financial crash

    Science.gov (United States)

    Li, Wei-Shen; Tsai, Yun-Jie; Shen, Yu-Hsien; Liaw, Sy-Sang

    2016-06-01

    We investigate minute-by-minute foreign exchange rate (FX) data of 14 currencies with different exchange-rate regimes during a financial crash, and divide these data into several stages according to their respective tendencies: depreciation stage (stage 1), fluctuating stage (stage 2), and appreciation stage (stage 3). The tail distribution of FX rate returns satisfies a power-law structure for different types of currencies. We find the absolute value of the power-law exponent is smaller in emerging markets than in developed markets, especially during the stage 1, and is greatest in pegged currencies. We also find that the correlation properties of the FX rate return series have quite disparate results among the various types of currencies. Currencies in developed markets respectively have weak persistence and anti-persistence in short and long timescales; whereas the pegged currencies and currencies in emerging markets show different degrees of anti-persistence in various timescales. Further analyses on the data in divided stages indicate that emerging markets and pegged currencies have more prominent dual fractal structures after the depreciation stage, while the developed markets do not. Hurst exponent analyses on the sign series yield similar results to that on the original return series for most currencies. The magnitude series of the returns provide some unique results during a crash. The developed market currencies have strong persistence and exhibit a weaker correlation in the depreciation and appreciation stages. In contrast, the currencies of emerging markets as well as pegged currencies fail to show such a transformation, but rather show a constant-correlation behavior in the corresponding stages of a crash. These results indicate that external shocks exert different degrees of influence during different stages of the crash in various markets.

  17. CFD simulation of an internal spin-filter: evidence of lateral migration and exchange flow through the mesh.

    Science.gov (United States)

    Figueredo-Cardero, Alvio; Chico, Ernesto; Castilho, Leda R; Medronho, Ricardo A

    2009-11-01

    In the present work Computational Fluid Dynamics (CFD) was used to study the flow field and particle dynamics in an internal spin-filter (SF) bioreactor system. Evidence of a radial exchange flow through the filter mesh was detected, with a magnitude up to 130-fold higher than the perfusion flow, thus significantly contributing to radial drag. The exchange flow magnitude was significantly influenced by the filter rotation rate, but not by the perfusion flow, within the ranges evaluated. Previous reports had only given indirect evidences of this exchange flow phenomenon in spin-filters, but the current simulations were able to quantify and explain it. Flow pattern inside the spin-filter bioreactor resembled a typical Taylor-Couette flow, with vortices being formed in the annular gap and eventually penetrating the internal volume of the filter, thus being the probable reason for the significant exchange flow observed. The simulations also showed that cells become depleted in the vicinity of the mesh due to lateral particle migration. Cell concentration near the filter was approximately 50% of the bulk concentration, explaining why cell separation achieved in SFs is not solely due to size exclusion. The results presented indicate the power of CFD techniques to study and better understand spin-filter systems, aiming at the establishment of effective design, operation and scale-up criteria.

  18. Development and mechanical properties of structural materials from lunar simulants

    Science.gov (United States)

    Desai, Chandra S.; Girdner, K.; Saadatmanesh, H.; Allen, T.

    1991-01-01

    Development of the technologies for manufacture of structural and construction materials on the Moon, utilizing local lunar soil (regolith), without the use of water, is an important element for habitats and explorations in space. Here, it is vital that the mechanical behavior such as strength and flexural properties, fracture toughness, ductility and deformation characteristics be defined toward establishment of the ranges of engineering applications of the materials developed. The objective is to describe the research results in two areas for the above goal: (1) liquefaction of lunar simulant (at about 100 C) with different additives (fibers, powders, etc.); and (2) development and use of a new triaxial test device in which lunar simulants are first compressed under cycles of loading, and then tested with different vacuums and initial confining or in situ stress.

  19. Dynamic simulation of flash drums using rigorous physical property calculations

    Directory of Open Access Journals (Sweden)

    F. M. Gonçalves

    2007-06-01

    Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.

  20. Modeling and simulation of the dynamic behavior of portable proton exchange membrane fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Ziegler, C.

    2005-07-01

    In order to analyze the operational behavior, a mathematical model of planar self-breathing fuel cells is developed and validated in Chapter 3 of this thesis. The multicomponent transport of the species is considered as well as the couplings between the transport processes of heat, charge, and mass and the electrochemical reactions. Furthermore, to explain the oxygen mass transport limitation in the porous electrode of the cathode side an agglomerate model for the oxygen reduction reaction is developed. In Chapter 4 the important issue of liquid water generation and transport in PEMFCs is addressed. One of the major tasks when operating this type of fuel cell is avoiding the complete flooding of the PEMFC during operation. A one-dimensional and isothermal model is developed that is based on a coupled system of partial differential equations. The model contains a dynamic and two-phase description of the proton exchange membrane fuel cell. The mass transport in the gas phase and in the liquid phase is considered as well as the phase transition between liquid water and water vapor. The transport of charges and the electrochemical reactions are part of the model. Flooding effects that are caused by liquid water accumulation are described by this model. Moreover, the model contains a time-dependent description of the membrane that accounts for Schroeder's paradox. The model is applied to simulate cyclic voltammograms. Chapter 5 is focused on the dynamic investigation of PEMFC stacks. Understanding the dynamic behavior of fuel cell stacks is important for the operation and control of fuel cell stacks. Using the single cell model of Chapter 3 and the dynamic model of Chapter 4 as basis, a mathematical model of a PEMFC stack is developed. However, due to the complexity of a fuel cell stack, the spatial resolution and dynamic description of the liquid water transport are not accounted for. These restrictions allow for direct comparison between the solution variables of

  1. Simulation Suggests That Medical Group Mergers Won’t Undermine The Potential Utility Of Health Information Exchanges

    Science.gov (United States)

    Schneider, Eric C.; Volk, Lynn A.; Szolovits, Peter; Salzberg, Claudia A.; Simon, Steven R.; Bates, David W.

    2013-01-01

    Substantial resources are being invested in health information exchanges (HIE), community-based consortia that enable independent health-care organizations to exchange clinical data. However, under pressure to form accountable care organizations, medical groups may merge and support private HIE, reducing the potential utility of community HIEs. Simulations of “care transitions” based on data from 10 Massachusetts communities suggest that mergers would have to be considerable to substantially reduce the potential utility of an HIE. Nonetheless, simulations also suggest that HIEs will need to recruit a large proportion of the medical groups in a community, as hospitals and the largest groups account for only 10 to 20% of care transitions in communities. PMID:22392665

  2. Molecular dynamics simulation of radiation grafted FEP films as proton exchange membranes: Effects of the side chain length

    DEFF Research Database (Denmark)

    Li, Xue; Zhao, Yang; Li, Weiwei

    2017-01-01

    In order to study the microstructure of the prepared potential proton exchange membrane (PEM), molecular dynamics (MD) simulations were used to lucubrate the transport behavior of water molecules and hydronium ions inside the hydrated sulfonated styrene grafted fluorinated ethylene propylene (FEP...... whereas larger water clusters formed. The results of the mean square displacements (MSDs) show that the proton conductivities of the membranes with the proposed side chain lengths were about three fifths of the experimental data, of which the membrane with side chain length of 7 sulfonic styrene units...... was supposed to exhibit the highest proton conductivity, that is 115.69 mS cm-1. All of the supposed membrane models presented good proton conductivity that could definitely meet the application requirements of the proton exchange membranes. The MD simulations can provide an insight to the chain structure...

  3. Leaching and antimicrobial properties of silver nanoparticles loaded onto natural zeolite clinoptilolite by ion exchange and wet impregnation

    CSIR Research Space (South Africa)

    Missengue, RNM

    2015-11-01

    Full Text Available This study aimed to compare the leaching and antimicrobial properties of silver that was loaded onto the natural zeolite clinoptilolite by ion exchange and wet impregnation. Silver ions were reduced using sodium borohydride (NaBH(sub4...

  4. Hygrothermal Simulation of Foundations: Part 1 - Soil Material Properties

    Energy Technology Data Exchange (ETDEWEB)

    Kehrer, Manfred [ORNL; Pallin, Simon B [ORNL

    2012-10-01

    The hygrothermal performance of soils coupled to buildings is a complicated process. A computational approach for heat transfer through the ground has been well defined (EN ISO 13370:2007, 2007), and simplified methods have been developed (Staszczuk, Radon, and Holm 2010). However, these approaches generally ignore the transfer of soil moisture, which is not negligible (Janssen, Carmeliet, and Hens 2004). This study is divided into several parts. The intention of the first part is to gather, comprehend and adapt soil properties from Soil Science. The obtained information must be applicable to related tasks in Building Science and validated with hygrothermal calculation tools. Future parts of this study will focus on the validation aspect of the soil properties to be implemented. Basic changes in the software code may be requested at this time. Different types of basement construction will be created with a hygrothermal calculation tool, WUFI. Simulations from WUFI will be compared with existing or ongoing measurements. The intentions of the first part of this study have been fulfilled. The soil properties of interest in Building Science have been defined for 12 different soil textures. These properties will serve as input parameters when performing hygrothermal calculations of building constructions coupled to soil materials. The reliability of the soil parameters will be further evaluated with measurements in Part 2.

  5. Rheological properties of kaolin and chemically simulated waste

    International Nuclear Information System (INIS)

    Selby, C.L.

    1981-12-01

    The Savannah River Laboratory is conducting tests to determine the best operating conditions of pumps used to transfer insoluble radioactive sludges from old to new waste tanks. Because it is not feasible to conduct these tests with real or chemically simulated sludges, kaolin clay is being used as a stand-in for the solid waste. The rheology tests described herein were conducted to determine whether the properties of kaolin were sufficiently similar to those of real sludge to permit meaningful pump tests. The rheology study showed that kaolin can be substituted for real waste to accurately determine pump performance. Once adequately sheared, kaolin properties were found to remain constant. Test results determined that kaolin should not be allowed to settle more than two weeks between pump tests. Water or supernate from the waste tanks can be used to dilute sludge on an equal volume basis because they identically affect the rheological properties of sludge. It was further found that the fluid properties of kaolin and waste are insensitive to temperature

  6. Exchange bias properties of 140 nm-sized dipolarly interacting circular dots with ultrafine IrMn and NiFe layers

    Energy Technology Data Exchange (ETDEWEB)

    Spizzo, F., E-mail: spizzo@fe.infn.it [Dipartimento di Fisica e Scienze della Terra and CNISM, Università di Ferrara, I-44122 Ferrara (Italy); Tamisari, M. [Dipartimento di Fisica e Scienze della Terra and CNISM, Università di Ferrara, I-44122 Ferrara (Italy); Dipartimento di Fisica e Geologia and CNISM, Università di Perugia, I-06123 Perugia (Italy); Chinni, F.; Bonfiglioli, E. [Dipartimento di Fisica e Scienze della Terra and CNISM, Università di Ferrara, I-44122 Ferrara (Italy); Gerardino, A. [Istituto di Fotonica e Nanotecnologie, CNR, I-00156 Roma (Italy); Barucca, G. [Dipartimento SIMAU, Università Politecnica delle Marche, I-60131 Ancona (Italy); Bisero, D.; Fin, S.; Del Bianco, L. [Dipartimento di Fisica e Scienze della Terra and CNISM, Università di Ferrara, I-44122 Ferrara (Italy)

    2016-02-15

    We studied the exchange bias effect in an array of IrMn(3 nm)/NiFe(3 nm) circular dots (size ~140 nm and center-to-center distance ~200 nm, as revealed by microscopy analyses), prepared on a large area (3×3 mm{sup 2}) by electron beam lithography and lift-off, using dc sputtering deposition. Hysteresis loops were measured by SQUID magnetometer at increasing values of temperature T (in the 5–300 K range) after cooling from 300 K down to 5 K in zero field (ZFC mode) and in a saturating magnetic field (FC mode). The exchange bias effect disappears above T~200 K and, at each temperature, the exchange field H{sub EX} measured in ZFC is substantially lower than the FC one. Micromagnetic calculations indicate that, at room temperature, each dot is in high-remanence ground state, but magnetic dipolar interactions establish a low-remanence configuration of the array as a whole. Hence, at low temperature, following the ZFC procedure, the exchange anisotropy in the dot array is averaged out, tending to zero. However, even the FC values of H{sub EX} and of the coercivity H{sub C} are definitely smaller compared to those measured in a reference continuous film with the same stack configuration (at T=5 K, H{sub EX}~90 Oe and H{sub C}~180 Oe in the dots and H{sub EX}~1270 Oe and H{sub C}~860 Oe in the film). Our explanation is based on the proven glassy magnetic nature of the ultrathin IrMn layer, implying the existence of magnetic correlations among the spins, culminating in a collective freezing below T~100 K. We propose, also by the light of micromagnetic simulations, that the small dot size imposes a spatial constraint on the magnetic correlation length among the IrMn spins so that, even at the lowest temperature, their thermal stability, especially at the dot border, is compromised. - Highlights: • Exchange bias in 140 nm-sized IrMn(3 nm)/NiFe(3 nm) dots much weaker than in a film. • Glassy magnetic nature of the IrMn phase and collective spin freezing at T<100 K

  7. Exchange bias properties of 140 nm-sized dipolarly interacting circular dots with ultrafine IrMn and NiFe layers

    International Nuclear Information System (INIS)

    Spizzo, F.; Tamisari, M.; Chinni, F.; Bonfiglioli, E.; Gerardino, A.; Barucca, G.; Bisero, D.; Fin, S.; Del Bianco, L.

    2016-01-01

    We studied the exchange bias effect in an array of IrMn(3 nm)/NiFe(3 nm) circular dots (size ~140 nm and center-to-center distance ~200 nm, as revealed by microscopy analyses), prepared on a large area (3×3 mm"2) by electron beam lithography and lift-off, using dc sputtering deposition. Hysteresis loops were measured by SQUID magnetometer at increasing values of temperature T (in the 5–300 K range) after cooling from 300 K down to 5 K in zero field (ZFC mode) and in a saturating magnetic field (FC mode). The exchange bias effect disappears above T~200 K and, at each temperature, the exchange field H_E_X measured in ZFC is substantially lower than the FC one. Micromagnetic calculations indicate that, at room temperature, each dot is in high-remanence ground state, but magnetic dipolar interactions establish a low-remanence configuration of the array as a whole. Hence, at low temperature, following the ZFC procedure, the exchange anisotropy in the dot array is averaged out, tending to zero. However, even the FC values of H_E_X and of the coercivity H_C are definitely smaller compared to those measured in a reference continuous film with the same stack configuration (at T=5 K, H_E_X~90 Oe and H_C~180 Oe in the dots and H_E_X~1270 Oe and H_C~860 Oe in the film). Our explanation is based on the proven glassy magnetic nature of the ultrathin IrMn layer, implying the existence of magnetic correlations among the spins, culminating in a collective freezing below T~100 K. We propose, also by the light of micromagnetic simulations, that the small dot size imposes a spatial constraint on the magnetic correlation length among the IrMn spins so that, even at the lowest temperature, their thermal stability, especially at the dot border, is compromised. - Highlights: • Exchange bias in 140 nm-sized IrMn(3 nm)/NiFe(3 nm) dots much weaker than in a film. • Glassy magnetic nature of the IrMn phase and collective spin freezing at T<100 K • Confinement of IrMn magnetic

  8. Thermal properties of graphene from path-integral simulations

    Science.gov (United States)

    Herrero, Carlos P.; Ramírez, Rafael

    2018-03-01

    Thermal properties of graphene monolayers are studied by path-integral molecular dynamics simulations, which take into account the quantization of vibrational modes in the crystalline membrane and allow one to consider anharmonic effects in these properties. This system was studied at temperatures in the range from 12 to 2000 K and zero external stress, by describing the interatomic interactions through the LCBOPII effective potential. We analyze the internal energy and specific heat and compare the results derived from the simulations with those yielded by a harmonic approximation for the vibrational modes. This approximation turns out to be rather precise up to temperatures of about 400 K. At higher temperatures, we observe an influence of the elastic energy due to the thermal expansion of the graphene sheet. Zero-point and thermal effects on the in-plane and "real" surface of graphene are discussed. The thermal expansion coefficient α of the real area is found to be positive at all temperatures, in contrast to the expansion coefficient αp of the in-plane area, which is negative at low temperatures and becomes positive for T ≳ 1000 K.

  9. Open-framework micro- and meso-structured chalcogenides and their ion exchange properties

    Science.gov (United States)

    Ding, Nan

    2007-12-01

    Micro- and meso- structured chalcogenides with open inorganic framework have driven tremendous attention and intense work during the last two decades. They belong to a special category of materials possessing multifunctional potential due to their large void space within the atomic skeletons and the novel physical properties brought by the chalcogen elements. The latter are not generally present in typical open-framework oxides. In addition, because of the different size and electronegativity of the chalcogen elements compared to oxygen, many new structural properties were expected to emerge when the work in this dissertation was undertaken. The major body of this work involves group 13 (e.g. Ga, In) or 14 (e.g. Ge, Sn) elements with chalcogen. Transition metals also are incorporated in a few examples. The first two groups of compounds reported belong to the latter case. Unique structure types have been obtained under hydrothermal conditions via the combination of M (M = Zn, Cd), Sn and Q (Q = S, Se) to build microporous A6M4Sn3Q13 (A = K, Rb) based on truncated penta-supertrahedral cluster [M4Sn4Q 17]10-. More surprisingly, the protonation of K 6Cd4Sn3Se13 led to another new compound K14Cd15Sn12Se46 which possesses a labyrinth-like void space within the compact [Cd15Sn12Se 46]14- anionic skeleton. This structural characteristic leads to an unusual stability of the compound in acid. Both the K6Cd 4Sn3Se13 and K14Cd15Sn 12Se46 are fast ion-exchangers and their K+ ions can be replaced by other alkali metal cations and even H+ for the latter. Other work reported was aimed at the heavier analogs of alumiophosphate, i.e. the open-frameworks based on group 13 (Ga, In), 15 (Sb) and chalcogen elements. Two groups of chalcoantimonates with two-dimensional architectures [M5Sb6S19]5- and polymorphic [M2Sb2Q7]2- (M = Ga, In; Q = S, Se) were obtained. With the help of bulky organic structure-directing agents, large windows were formed in some of these anionic slabs. The windows

  10. Mechanical properties of lunar regolith and lunar soil simulant

    Science.gov (United States)

    Perkins, Steven W.

    1989-01-01

    Through the Surveyor 3 and 7, and Apollo 11-17 missions a knowledge of the mechanical properties of Lunar regolith were gained. These properties, including material cohesion, friction, in-situ density, grain-size distribution and shape, and porosity, were determined by indirect means of trenching, penetration, and vane shear testing. Several of these properties were shown to be significantly different from those of terrestrial soils, such as an interlocking cohesion and tensile strength formed in the absence of moisture and particle cementation. To characterize the strength and deformation properties of Lunar regolith experiments have been conducted on a lunar soil simulant at various initial densities, fabric arrangements, and composition. These experiments included conventional triaxial compression and extension, direct tension, and combined tension-shear. Experiments have been conducted at low levels of effective confining stress. External conditions such as membrane induced confining stresses, end platten friction and material self weight have been shown to have a dramatic effect on the strength properties at low levels of confining stress. The solution has been to treat these external conditions and the specimen as a full-fledged boundary value problem rather than the idealized elemental cube of mechanics. Centrifuge modeling allows for the study of Lunar soil-structure interaction problems. In recent years centrifuge modeling has become an important tool for modeling processes that are dominated by gravity and for verifying analysis procedures and studying deformation and failure modes. Centrifuge modeling is well established for terrestrial enginering and applies equally as well to Lunar engineering. A brief review of the experiments is presented in graphic and outline form.

  11. Development and mechanical properties of construction materials from lunar simulant

    Science.gov (United States)

    Desai, Chandra S.

    1992-01-01

    Development of versatile engineering materials from locally available materials in space is an important step toward the establishment of outposts on the Moon and Mars. Development of the technologies for manufacture of structural and construction materials on the Moon, utilizing local lunar soil (regolith), without the use of water, is an important element for habitats and explorations in space. It is also vital that the mechanical behavior such as strength and tensile, flexural properties, fracture toughness, ductility, and deformation characteristics are defined toward establishment of the ranges of engineering applications of the materials developed. The objectives include two areas: (1) thermal 'liquefaction' of lunar simulant (at about 1100 C) with different additives (fibers, powders, etc.), and (2) development and use of a new triaxial test device in which lunar simulants are first compacted under cycles of loading, and then tested with different vacuums and initial confining or in situ stress. Details of the development of intermediate ceramic composites (ICC) and testing for their flexural and compression characteristics were described in various reports and papers. The subject of behavior of compacted simulant under vacuum was described in previous progress reports and publications; since the presently available device allows vacuum levels up to only 10(exp -4) torr, it is recommended that a vacuum pump that can allow higher levels of vacuum be utilized for further investigation.

  12. Simulating liquid water for determining its structural and transport properties

    International Nuclear Information System (INIS)

    Arismendi-Arrieta, Daniel; Medina, Juan S.; Fanourgakis, George S.; Prosmiti, Rita; Delgado-Barrio, Gerardo

    2014-01-01

    Molecular dynamics simulations are carried out for calculating structural and transport properties of pure liquid water, such as radial distribution functions and self-diffusion and viscosity coefficients, respectively. We employed reparameterized versions of the ab initio water potential by Niesar, Clementi and Corongiu (NCC). In order to investigate the role of the electrostatic contribution, the partial charges of the NCC model are adjusted so that to reproduce the dipole moment values of the SPC/E, SPC/Fw and TIP4P/2005 water models. The single and collective transport coefficients are obtained by employing the Green–Kubo relations at various temperatures. Additionally, in order to overcome convergence difficulties arising from the long correlation times of the stress-tensor autocorrelation functions, a previously reported fitting scheme was employed. The present results indicate that there is a significant relationship between the dipole moment value of the model, and the calculated transport coefficients. We found that by adjusting the molecular dipole moment of the NCC to the value of the TIP4P/2005, the obtained values for the self-diffusion and viscosity coefficients are in better agreement with experiment, compared to the values obtained with the original NCC model. Even though the predictions of the present model exhibits an overall correct behavior, we conclude that further improvements are still required. In order to achieve that, a careful reparameterization of the repulsion–dispersion terms of the potential model is proposed. Also, the effect of the inclusion of many-body effects such as polarizability, should also be investigated. - Highlights: ► Transport properties of liquid water are important in bio-simulations. ► Self-diffusion coefficient, shear and bulk viscosities calculations from NVE molecular dynamics simulations. ► Their comparison with experimental data provides information on intermolecular forces, and serve to develop water

  13. Development of ion-exchange properties of bamboo charcoal modified with concentrated nitric acid

    Science.gov (United States)

    Khandaker, S.; Kuba, T.; Toyohara, Y.; Kamida, S.; Uchikawa, Y.

    2017-08-01

    The surface chemistry and the structural properties of activated carbon can be altered by the acidic modification. The objective of this study is to investigate the changes occurring in bamboo charcoal (BC) during activation with concentrated nitric acid. Low temperature (500°C) carbonized BC has been prepared and oxidized with 70% concentrated boiling nitric acid (BC-AC). The porous properties of the BC are analyzed with nitrogen adsorption isotherm at 77 K. The surface structure is observed by Field emission scanning electronic microscope (FESEM) and the surface functional groups are examined by Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and the pH of the point of zero charge (pHPZC). The results reveal that severe oxidation with HNO3 considerably decreases the surface area of BC with enhanced pore widening and FESEM observation demonstrates the erosive effect of oxidation. The FTIR analysis detects that some absorption bands are assigned for carboxyl, aldehyde and ketone groups on BC-AC. The XPS analysis also clearly shows that the ratio of oxygen and acidic functional groups has been enriched significantly on the BC-AC. The low pHPZC value of BC-AC confirms that the surface is highly acidic for the fixation of acidic functional groups on surface. In general, the existence of the abundant amount of acidic functional groups on adsorbents enhances the sorption of heavy metals ions in aqueous solution. Therefore, it is strongly expected that the modified BC, activated under the proposed conditions would be a promising ion exchanger in aqueous solution and can be applied for the adsorption of different heavy metal ions and radioactive materials from effluent.

  14. The application and properties of composite sorbents of inorganic ion exchangers and polyacrylonitrile binding matrix.

    Science.gov (United States)

    Nilchi, A; Khanchi, A; Atashi, H; Bagheri, A; Nematollahi, L

    2006-10-11

    A description is given of the preparation and properties of potassium hexacyanocobalt (II) ferrate (II) (KCFC) and the composite, potassium hexacyanocobalt (II) ferrate (II)-polyacrylonitrile (KCFC-PAN). The materials were dried at high temperatures and characterized by chemical analysis, scanning electron microscope, X-ray diffraction, inductively coupled plasma and infrared. The ion exchange of alkaline earth metals and molybdenum on a nonstoichiometric compound K(2)[CoFe(CN)(6)] and its PAN based absorber was examined by batch methods. The adsorption of molybdenum from aqueous solutions on KCFC-PAN was investigated and optimized as a function of equilibration time and pH. The materials which were dried at optimum high temperature of 110 degrees C were found to be stable in water, dilute acids, alkaline solutions and relatively high temperature. The distribution coefficient values K(d) for alkaline earth metals, followed the same trend of increase for both sets of absorbers studied, i.e. Ba(2+)>Sr(2+)>Ca(2+)>Mg(2+), which closely resembles to the order of the size of the hydrated cations. However, the K(d) values show a significant increase for PAN based absorbers in comparison to KCFC absorbers.

  15. Effect of calcium/sodium ion exchange on the osmotic properties and structure of polyelectrolyte gels.

    Science.gov (United States)

    Horkay, Ferenc; Basser, Peter J; Hecht, Anne-Marie; Geissler, Erik

    2015-12-01

    We discuss the main findings of a long-term research program exploring the consequences of sodium/calcium ion exchange on the macroscopic osmotic and elastic properties, and the microscopic structure of representative synthetic polyelectrolyte (sodium polyacrylate, (polyacrylic acid)) and biopolymer gels (DNA). A common feature of these gels is that above a threshold calcium ion concentration, they exhibit a reversible volume phase transition. At the macroscopic level, the concentration dependence of the osmotic pressure shows that calcium ions influence primarily the third-order interaction term in the Flory-Huggins model of polymer solutions. Mechanical tests reveal that the elastic modulus is practically unaffected by the presence of calcium ions, indicating that ion bridging does not create permanent cross-links. At the microscopic level, small-angle neutron scattering shows that polyacrylic acid and DNA gels exhibit qualitatively similar structural features in spite of important differences (e.g. chain flexibility and chemical composition) between the two polymers. The main effect of calcium ions is that the neutron scattering intensity increases due to the decrease in the osmotic modulus. At the level of the counterion cloud around dissolved macroions, anomalous small-angle X-ray scattering measurements made on DNA indicate that divalent ions form a cylindrical sheath enveloping the chain, but they are not localized. Small-angle neutron scattering and small-angle X-ray scattering provide complementary information on the structure and interactions in polymer solutions and gels. © IMechE 2015.

  16. Optimization principle of operating parameters of heat exchanger by using CFD simulation

    Directory of Open Access Journals (Sweden)

    Mičieta Jozef

    2016-01-01

    Full Text Available Design of effective heat transfer devices and minimizing costs are desired sections in industry and they are important for both engineers and users due to the wide-scale use of heat exchangers. Traditional approach to design is based on iterative process in which is gradually changed design parameters, until a satisfactory solution is achieved. The design process of the heat exchanger is very dependent on the experience of the engineer, thereby the use of computational software is a major advantage in view of time. Determination of operating parameters of the heat exchanger and the subsequent estimation of operating costs have a major impact on the expected profitability of the device. There are on the one hand the material and production costs, which are immediately reflected in the cost of device. But on the other hand, there are somewhat hidden costs in view of economic operation of the heat exchanger. The economic balance of operation significantly affects the technical solution and accompanies the design of the heat exchanger since its inception. Therefore, there is important not underestimate the choice of operating parameters. The article describes an optimization procedure for choice of cost-effective operational parameters for a simple double pipe heat exchanger by using CFD software and the subsequent proposal to modify its design for more economical operation.

  17. High Temperature Magnetic Properties of Indirect Exchange Spring FePt/M(Cu,C/Fe Trilayer Thin Films

    Directory of Open Access Journals (Sweden)

    Anabil Gayen

    2013-01-01

    Full Text Available We report the investigation of temperature dependent magnetic properties of FePt and FePt(30/M(Cu,C/Fe(5 trilayer thin films prepared by using magnetron sputtering technique at ambient temperature and postannealed at different temperatures. L10 ordering, hard magnetic properties, and thermal stability of FePt films are improved with increasing postannealing temperature. In FePt/M/Fe trilayer, the formation of interlayer exchange coupling between magnetic layers depends on interlayer materials and interface morphology. In FePt/C/Fe trilayer, when the C interlayer thickness was about 0.5 nm, a strong interlayer exchange coupling between hard and soft layers was achieved, and saturation magnetization was enhanced considerably after using interlayer exchange coupling with Fe. In addition, incoherent magnetization reversal process observed in FePt/Fe films changes into coherent switching process in FePt/C/Fe films giving rise to a single hysteresis loop. High temperature magnetic studies up to 573 K reveal that the effective reduction in the coercivity decreases largely from 34 Oe/K for FePt/Fe film to 13 Oe/K for FePt/C(0.5/Fe film demonstrating that the interlayer exchange coupling seems to be a promising approach to improve the stability of hard magnetic properties at high temperatures, which is suitable for high-performance magnets and thermally assisted magnetic recording media.

  18. Optical data exchange of m-QAM signals using a silicon-organic hybrid slot waveguide: proposal and simulation.

    Science.gov (United States)

    Gui, Chengcheng; Wang, Jian

    2014-10-06

    We present modulation-format-transparent data exchange for m-ary quadrature amplitude modulation (m-QAM) signals using a single silicon-organic hybrid slot waveguide which offers tight light confinement and enhanced nonlinearity. By exploiting the parametric depletion effect of non-degenerate four-wave mixing (ND-FWM) process in the slot waveguide, we simulate low-power (exchange of 640 Gbaud (2.56 Tbit/s) optical time-division multiplexed (OTDM) 16-QAM and 640 Gbaud (3.84 Tbit/s) OTDM 64-QAM signals and characterize the operation performance in terms of error vector magnitude (EVM) and bit-error rate (BER). The calculated signal-to-noise ratio (SNR) penalties of data exchange are negligible for 2.56 Tbit/s 16-QAM signals and less than 2 dB for 3.84 Tbit/s 64-QAM signals at a BER of 2e-3. For a given pump power of 9 mW, the operation performance dependence on the waveguide length is studied, showing an optimized waveguide length of ~17 mm. For a given waveguide length of 17 mm, the SNR penalty of data exchange, at a BER of 2e-3, is kept below 4 dB when varying input pump power from 8.4 to 9.8 mW for 2.56 Tbit/s 16-QAM and from 8.9 to 9.2 mW for 3.84 Tbit/s 64-QAM. In addition, data exchange running at low speed (e.g. 20 Gbaud) and data exchange taking into account waveguide propagation loss are also analyzed with favorable operation performance.

  19. First-order exchange coefficient coupling for simulating surface water-groundwater interactions: Parameter sensitivity and consistency with a physics-based approach

    Science.gov (United States)

    Ebel, B.A.; Mirus, B.B.; Heppner, C.S.; VanderKwaak, J.E.; Loague, K.

    2009-01-01

    Distributed hydrologic models capable of simulating fully-coupled surface water and groundwater flow are increasingly used to examine problems in the hydrologic sciences. Several techniques are currently available to couple the surface and subsurface; the two most frequently employed approaches are first-order exchange coefficients (a.k.a., the surface conductance method) and enforced continuity of pressure and flux at the surface-subsurface boundary condition. The effort reported here examines the parameter sensitivity of simulated hydrologic response for the first-order exchange coefficients at a well-characterized field site using the fully coupled Integrated Hydrology Model (InHM). This investigation demonstrates that the first-order exchange coefficients can be selected such that the simulated hydrologic response is insensitive to the parameter choice, while simulation time is considerably reduced. Alternatively, the ability to choose a first-order exchange coefficient that intentionally decouples the surface and subsurface facilitates concept-development simulations to examine real-world situations where the surface-subsurface exchange is impaired. While the parameters comprising the first-order exchange coefficient cannot be directly estimated or measured, the insensitivity of the simulated flow system to these parameters (when chosen appropriately) combined with the ability to mimic actual physical processes suggests that the first-order exchange coefficient approach can be consistent with a physics-based framework. Copyright ?? 2009 John Wiley & Sons, Ltd.

  20. Thermal and Physical Property Determinations for Ionsiv IE-911 Crystalline Silicotitanate and Savannah River Site Waste Simulant Solutions

    International Nuclear Information System (INIS)

    Bostick, D.T.; Steele, W.V.

    1999-01-01

    This document describes physical and thermophysical property determinations that were made in order to resolve questions associated with the decontamination of Savannah River Site (SRS) waste streams using ion exchange on crystalline silicotitanate (CST). The research will aid in the understanding of potential issues associated with cooling of feed streams within SRS waste treatment processes. Toward this end, the thermophysical properties of engineered CST, manufactured under the trade name, Ionsivereg s ign IE-911 by UOP, Mobile, AL, were determined. The heating profiles of CST samples from several manufacturers' production runs were observed using differential scanning calorimetric (DSC) measurements. DSC data were obtained over the region of 10 to 215 C to check for the possibility of a phase transition or any other enthalpic event in that temperature region. Finally, the heat capacity, thermal conductivity, density, viscosity, and salting-out point were determined for SRS waste simulants designated as Average, High NO 3 - and High OH - simulants

  1. Chemical exchange saturation transfer (CEST) properties of albumin-binding and gold nanoparticle-bound Eu (III) chelates

    Science.gov (United States)

    Melendez, Milleo Dalmacio

    CEST agents derived from paramagnetic complexes, commonly referred to as PARACEST agents represent a new class of MRI contrast agents that respond to biological information such as pH, temperature, redox, and metabolite levels. In this work, CEST properties of two novel PARACEST agents were investigated upon binding to human serum albumin (HSA) and conjugation to gold nanoparticles (Au NPs). CEST properties of [EuDOTA(O-Et-Tyr)4] -when bound to HSA was studied to address the effect of proteins on CEST. The interaction of this Eu3+ complex to HSA was investigated by performing fluorescent probe displacement studies and it was found to bind HSA at two different binding pockets, the normal warfarin and dansyl glycine binding sites. The lipophilic pendant arms and the negative charge of this complex contribute to the favorable protein binding. However, the CEST signal was reduced 2-fold upon binding to HSA. The exchangeable protons on HSA provide a large proton pool that can exchange with the bound H 2O, competing for the exchange between bulk and bound water. Au NPs coated with [EuDOTA(CAM)4]3+ were prepared using the Brust method and characterized by measuring the CEST properties. The water residence lifetime for the Au-Eu NP conjugates increased 2-fold compared to the free Eu3+ complex presumably, as a result of the formation of hindered structure between the particle and the Eu3+ complex. Sensitivity enhancement in CEST was achieved by slowing down water exchange and increasing the number of exchangeable groups on the agent using Au-Eu NP conjugates. The CEST properties of small molecule PARACEST agents were shown to vary depending on the platform used in assembling larger adducts.

  2. Properties and simulation of α-permanental random fields

    DEFF Research Database (Denmark)

    Møller, Jesper; Rubak, Ege Holger

    An α-permanental random field is briefly speaking a model for a collection of random variables with positive associations, where α is a positive number and the probability generating function is given in terms of a covariance or more general function so that density and moment expressions are given...... by certain α-permanents. Though such models possess many appealing probabilistic properties, many statisticians seem unaware of  α-permanental random fields and their potential applications. The purpose of this paper is first to summarize useful probabilistic results using the simplest possible setting......, and second to study stochastic constructions and simulation techniques, which should provide a useful basis for discussing the statistical aspects in future work. The paper also discusses some examples of  α-permanental random fields....

  3. Optical properties of metallic nanoparticles basic principles and simulation

    CERN Document Server

    Trügler, Andreas

    2016-01-01

    This book introduces the fascinating world of plasmonics and physics at the nanoscale, with a focus on simulations and the theoretical aspects of optics and nanotechnology. A research field with numerous applications, plasmonics bridges the gap between the micrometer length scale of light and the secrets of the nanoworld. This is achieved by binding light to charge density oscillations of metallic nanostructures, so-called surface plasmons, which allow electromagnetic radiation to be focussed down to spots as small as a few nanometers. The book is a snapshot of recent and ongoing research and at the same time outlines our present understanding of the optical properties of metallic nanoparticles, ranging from the tunability of plasmonic resonances to the ultrafast dynamics of light-matter interaction. Beginning with a gentle introduction that highlights the basics of plasmonic interactions and plasmon imaging, the author then presents a suitable theoretical framework for the description of metallic nanostructu...

  4. Quantum molecular dynamics simulations of thermophysical properties of fluid ethane.

    Science.gov (United States)

    Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping

    2012-12-01

    We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition, that ethane dissociates significantly into molecular and/or atomic hydrogen and some long alkane chains, has been systematically studied by analyzing the optical conductivity spectra, pair correlation functions, electronic density of states, and charge density distribution of fluid ethane.

  5. Lipid Exchange Mechanism of the Cholesteryl Ester Transfer Protein Clarified by Atomistic and Coarse-grained Simulations

    DEFF Research Database (Denmark)

    Koivuniemi, A.; Vuorela, T.; Kovanen, P. T.

    2012-01-01

    molecular dynamics simulations to unravel the mechanisms associated with the CETP-mediated lipid exchange. To this end we used both atomistic and coarse-grained models whose results were consistent with each other. We found CETP to bind to the surface of high density lipoprotein (HDL) -like lipid droplets......Cholesteryl ester transfer protein (CETP) transports cholesteryl esters, triglycerides, and phospholipids between different lipoprotein fractions in blood plasma. The inhibition of CETP has been shown to be a sound strategy to prevent and treat the development of coronary heart disease. We employed...... evidence that helix X acts as a lid which conducts lipid exchange by alternating the open and closed states. The findings have potential for the design of novel molecular agents to inhibit the activity of CETP....

  6. Computer simulation of displacement cation exchange chromatography: separation of trivalent actinides and lanthanides

    International Nuclear Information System (INIS)

    Forsberg, C.W.

    1980-05-01

    A first-generation mathematical model of displacement cation exchange chromatography (CES) was constructed. The model incorporated the following phenomena: diffusion of cations up and down the column, diffusion of cations from the bulk liquid to the resin surface, and equilibrium of cations between liquid and solid resin beads. A limited number of experiments with rare earths using DTPA as the separation agent were undertaken to increase the current understanding of the processes involved in cation exchange chromatography. The numerical computer program based on the mathematical model was written in FORTRAN IV for use on the IBM 360 series of computers

  7. Radiative properties effects on unsteady natural convection inside a saturated porous medium. Application for porous heat exchangers

    International Nuclear Information System (INIS)

    Abdesslem, Jbara; Khalifa, Slimi; Abdelaziz, Nasr; Abdallah, Mhimid

    2013-01-01

    The present article deals with a numerical study of coupled fluid flow and heat transfer by transient natural convection and thermal radiation in a porous bed confined between two-vertical hot plates and saturated by a homogeneous and isotropic fluid phase. The main objective is to study the effects of radiative properties on fluid flow and heat transfer behavior inside the porous material. The numerical results show that the temperature, the axial velocity, the volumetric flow rate and the convective heat flux exchanged at the channel's exit are found to be increased when the particle emissivity (ε) and/or the absorption coefficient (κ) increase or when the scattering coefficient (σ s ) and/or the single scattering albedo (ω) decrease. Furthermore, the amount of heat (Q c ) transferred to fluid and the energetic efficiency E c are found to be increased when there is a raise in the particle emissivity values. In order to improve the performance of heat exchanger, we proposed the model of a porous heat exchanger which includes a porous bed of large spherical particles with high emissivity as a practical application of the current study. - Highlights: • The temperature increases with the particle emissivity ε. • The volumetric flow rate and the convective heat flux exchanged increase with the particle emissivity ε. • The amount of heat transferred to fluid and the energetic efficiency increase with the particle emissivity ε. • A heat exchanger including a porous bed of spherical particles with high emissivity is proposed like a practical application

  8. Development and mechanical properties of structural materials from lunar simulant

    Science.gov (United States)

    Desai, Chandra S.

    1991-01-01

    Development of versatile engineering materials from locally available materials in space is an important step toward establishment of outposts such as on the moon and Mars. Here development of the technologies for manufacture of structural and construction materials on the moon, utilizing local lunar soil (regolith), without the use of water, is an important element for habitats and explorations in space. It is also vital that the mechanical behavior such as strength and flexural properties, fracture toughness, ductility, and deformation characteristics are defined toward establishment of the ranges of engineering applications of the materials developed. The objectives include two areas: (1) thermal liquefaction of lunar simulant (at about 1100 C) with different additives (fibers, powders, etc.); and (2) development and use of a traxial test device in which lunar simulants are first compacted under cycles of loading, and then tested with different vacuums and initial confining or insitu stress. The second area was described in previous progress reports and publications; since the presently available device allows vacuum levels up to only 10(exp -4) torr, it is recommended that a vacuum pump that can allow higher levels of vacuum is acquired.

  9. Application of MD Simulations to Predict Membrane Properties of MOFs

    Directory of Open Access Journals (Sweden)

    Elda Adatoz

    2015-01-01

    Full Text Available Metal organic frameworks (MOFs are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.

  10. Characterization of Triaxial Braided Composite Material Properties for Impact Simulation

    Science.gov (United States)

    Roberts, Gary D.; Goldberg, Robert K.; Biniendak, Wieslaw K.; Arnold, William A.; Littell, Justin D.; Kohlman, Lee W.

    2009-01-01

    The reliability of impact simulations for aircraft components made with triaxial braided carbon fiber composites is currently limited by inadequate material property data and lack of validated material models for analysis. Improvements to standard quasi-static test methods are needed to account for the large unit cell size and localized damage within the unit cell. The deformation and damage of a triaxial braided composite material was examined using standard quasi-static in-plane tension, compression, and shear tests. Some modifications to standard test specimen geometries are suggested, and methods for measuring the local strain at the onset of failure within the braid unit cell are presented. Deformation and damage at higher strain rates is examined using ballistic impact tests on 61- by 61- by 3.2-mm (24- by 24- by 0.125-in.) composite panels. Digital image correlation techniques were used to examine full-field deformation and damage during both quasi-static and impact tests. An impact analysis method is presented that utilizes both local and global deformation and failure information from the quasi-static tests as input for impact simulations. Improvements that are needed in test and analysis methods for better predictive capability are examined.

  11. Novel ion-exchange nanocomposite membrane containing in-situ formed FeOOH nanoparticles: Synthesis, characterization and transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Heidary, Farhad; Kharat, Ali Nemati [University of Tehran, Tehran (Iran, Islamic Republic of); Khodabakhshi, Ali Reza [Faculty of Science, Arak University, Arak (Iran, Islamic Republic of)

    2016-04-15

    A new type of cation-exchange nanocomposite membrane was prepared via in-situ formation of FeOOH nanoparticles in a blend containing sulfonated poly (2,6-dimethyl-1,4-phenylene oxide) and sulfonated polyvinylchloride by a simple one-step chemical method. Prepared nanocomposite membranes were characterized using Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. The SEM images showed uniform dispersion of FeOOH nanoparticles throughout the polymeric matrices. The effect of additive loading on physicochemical and electrochemical properties of prepared cation-exchange nanocomposite membranes was studied. Various characterizations showed that the incorporation of different amounts of FeOOH nanoparticles into the basic membrane structure had a significant influence on the membrane performance and could improve the electrochemical properties.

  12. Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

    Directory of Open Access Journals (Sweden)

    Mark A Olson

    Full Text Available A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

  13. CFD SIMULATION OF THE HEAT TRANSFER PROCESS IN A CHEVRON PLATE HEAT EXCHANGER USING THE SST TURBULENCE MODEL

    Directory of Open Access Journals (Sweden)

    Jan Skočilas

    2015-08-01

    Full Text Available This paper deals with a computational fluid dynamics (CFD simulation of the heat transfer process during turbulent hot water flow between two chevron plates in a plate heat exchanger. A three-dimensional model with the simplified geometry of two cross-corrugated channels provided by chevron plates, taking into account the inlet and outlet ports, has been designed for the numerical study. The numerical model was based on the shear-stress transport (SST k-! model. The basic characteristics of the heat exchanger, as values of heat transfer coefficient and pressure drop, have been investigated. A comparative analysis of analytical calculation results, based on experimental data obtained from literature, and of the results obtained by numerical simulation, has been carried out. The coefficients and the exponents in the design equations for the considered plates have been arranged by using simulation results. The influence on the main flow parameters of the corrugation inclination angle relative to the flow direction has been taken into account. An analysis of the temperature distribution across the plates has been carried out, and it has shown the presence of zones with higher heat losses and low fluid flow intensity.

  14. An investigation into the efficiency of ion-exchange membranes in simulated PWR coolants

    International Nuclear Information System (INIS)

    Clune, T.

    1980-11-01

    This report describes an investigation of the retention efficiency of cation-exchange membranes for magnesium, calcium and nickel ions in PWR-coolant type solutions containing 2 ppm lithium (as lithium hydroxide) and 1000 ppm boron (as boric acid). By analysis of the membranes themselves or of the effluent, the retention characteristics of the membranes in various experimental conditions have been examined. (author)

  15. Multiphase Simulations and Design of Validation Experiments for Proton Exchange Membrane Fuel Cells

    DEFF Research Database (Denmark)

    Berning, Torsten

    2013-01-01

    Proton exchange membrane fuel cells directly convert into electricity the chemical energy of hydrogen and oxygen from air. The by-products are just water and waste heat. Depending on the operating conditions the water may be in the liquid or gas phase, and liquid water can hence plug the porous m...

  16. Numerical simulation of turbine cascade flow with blade-fluid heat exchange

    Czech Academy of Sciences Publication Activity Database

    Louda, Petr; Sváček, P.; Fořt, J.; Fürst, J.; Halama, J.; Kozel, Karel

    2013-01-01

    Roč. 219, č. 13 (2013), s. 7206-7214 ISSN 0096-3003 R&D Projects: GA ČR(CZ) GAP101/10/1329 Institutional support: RVO:61388998 Keywords : turbomachinery * heat exchange * turbulent flow * coupled problem Subject RIV: BA - General Mathematics Impact factor: 1.600, year: 2013

  17. Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

    International Nuclear Information System (INIS)

    Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

    2003-01-01

    We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse

  18. Atomistic simulations of bulk, surface and interfacial polymer properties

    Science.gov (United States)

    Natarajan, Upendra

    In chapter I, quasi-static molecular mechanics based simulations are used to estimate the activation energy of phenoxy rings flips in the amorphous region of a semicrystalline polyimide. Intra and intermolecular contributions to the flip activation energy, the torsional cooperativity accompanying the flip, and the effect of the flip on the motion in the glassy bulk state, are looked at. Also, comparison of the weighted mean activation energy is made with experimental data from solid state NMR measurements; the simulated value being 17.5 kcal/mol., while the experimental value was observed to be 10.5 kcal/mol. Chapter II deals with construction of random copolymer thin films of styrene-butadiene (SB) and styrene-butadiene-acrylonitrile (SBA). The structure and properties of the free surfaces presented by these thin films are analysed by, the atom mass density profiles, backbone bond orientation function, and the spatial distribution of acrylonitrile groups and styrene rings. The surface energies of SB and SBA are calculated using an atomistic equation and are compared with experimental data in the literature. In chapter III, simulations of polymer-polymer interfaces between like and unlike polymers, specifically cis-polybutadiene (PBD) and atatic polypropylene (PP), are presented. The structure of an incompatible polymer-polymer interface, and the estimation of the thermodynamic work of adhesion and interfacial energy between different incompatible polymers, form the focus here. The work of adhesion is calculated using an atomistic equation and is further used in a macroscopic equation to estimate the interfacial energy. The interfacial energy is compared with typical values for other immiscible systems in the literature. The interfacial energy compared very well with interfacial energy values for a few other immiscible hydrocarbon pairs. In chapter IV, the study proceeds to look at the interactions between nonpolar and polar small molecules with SB and SBA thin

  19. Ammonia vapor sensing properties of polyaniline-titanium(IV)phosphate cation exchange nanocomposite.

    Science.gov (United States)

    Khan, Asif Ali; Baig, Umair; Khalid, Mohd

    2011-02-28

    In this study, the electrically conducting polyaniline-titanium(IV)phosphate (PANI-TiP) cation exchange nanocomposite was synthesized by sol-gel method. The cation exchange nanocomposite based sensor for detection of ammonia vapors was developed at room temperature. It was revealed that the sensor showed good reversible response towards ammonia vapors ranging from 3 to 6%. It was found that the sensor with p-toluene sulphonic acid (p-TSA) doped exhibited higher sensing response than hydrochloric acid doped. This sensor has detection limit ≤1% ammonia. The response of resistivity changes of the cation exchange nanocomposite on exposure to different concentrations of ammonia vapors shows its utility as a sensing material. These studies suggest that the cation exchange nanocomposite could be a good material for ammonia sensor at room temperature. Copyright © 2010 Elsevier B.V. All rights reserved.

  20. Synthesis, structural characterization, and catalytic properties of tungsten-exchanged H-ZSM5

    International Nuclear Information System (INIS)

    Ding, Weiping; Meitzner, George D.; Marler, David O.; Iglesia, Enrique

    2001-01-01

    W-exchanged H-ZSM5 was prepared by sublimation of WCl6 at 673 K followed by hydrolysis of exchanged WClx species at 523 K. D2 exchange with residual OH groups showed that each W initially replaced about two zeolitic protons for W/Al ratios of 0.29 and 0.44, consistent with the formation of (WO2)2+ containing W6+ species bridging two cation exchange sites. As temperatures reached973 K during D2-OH exchange, these species reduced to (WO2)+ with the concurrent formation of one OD group. CH4 conversion turnover rates (per W) and C2-C1 2 selectivities are very similar to those observed on a Mo/H-ZSM5 sample with similar cation exchange level. As in the case of Mo/H-ZSM5, WOx/H-ZSM5 precursors are initially inactive in CH4 reactions, but they activate during induction with the concurrent evolution of CO, H2O, and an excess amount of H2. The reduction and carburization processes occurring during CH4 reactions and the structure of the exchanged WOx precursors was probed using in situ X-ray absorption spectroscopy (XAS). XAS studies confirmed the isolated initial nature of the exchanged WOx precursors after hydrolysis and dehydration and the formation of WCx clusters 0.6 nm in diameter during CH4 reactions at 973 K. The structural and catalytic resemblance between W- and Mo-exchanged H-ZSM5 is not unexpected, in view of chemical similarities between oxides or carbides of Mo and W. The synthesis of exchanged WOx precursors and their subsequent carburization during CH4 reactions, however, are more difficult than the corresponding processes for the MoOx counterparts. This may account for previous reports of lower CH4 reaction rates and aromatics selectivities on W/H-ZSM5 compared with those observed on Mo/H-ZSM5 and with those reported here for rigorously exchanged W/H-ZSM5

  1. Simulation of high-resolution MFM tip using exchange-spring magnet

    Energy Technology Data Exchange (ETDEWEB)

    Saito, H. [Faculty of Resource Science and Engineering, Akita University, Akita 010-8502 (Japan)]. E-mail: hsaito@ipc.akita-u.ac.jp; Yatsuyanagi, D. [Faculty of Resource Science and Engineering, Akita University, Akita 010-8502 (Japan); Ishio, S. [Faculty of Resource Science and Engineering, Akita University, Akita 010-8502 (Japan); Ito, A. [Nitto Optical Co. Ltd., Misato, Akita 019-1403 (Japan); Kawamura, H. [Nitto Optical Co. Ltd., Misato, Akita 019-1403 (Japan); Ise, K. [Research Institute of Advanced Technology Akita, Akita 010-1623 (Japan); Taguchi, K. [Research Institute of Advanced Technology Akita, Akita 010-1623 (Japan); Takahashi, S. [Research Institute of Advanced Technology Akita, Akita 010-1623 (Japan)

    2007-03-15

    The transfer function of magnetic force microscope (MFM) tips using an exchange-spring trilayer composed of a centered soft magnetic layer and two hard magnetic layers was calculated and the resolution was estimated by considering the thermodynamic noise limit of an MFM cantilever. It was found that reducing the thickness of the centered soft magnetic layer and the magnetization of hard magnetic layer are important to obtain high resolution. Tips using an exchange-spring trilayer with a very thin FeCo layer and isotropic hard magnetic layers, such as CoPt and FePt, are found to be suitable for obtaining a resolution less than 10 nm at room temperature.

  2. Leach testing of simulated ion-exchange resin waste solidified in cement

    International Nuclear Information System (INIS)

    Muurinen, A.K.; Uotila, P.I.; Ovaskainen, R.M.

    Leach tests were carried out on ion-exchange resins solidified in cement. Three product mixtures, two isotopes and four leachants at two temperatures, were tested. The increase of resin content increased the leaching of Cs-137; the effect of silix admixture was negligible. The type of the leachant has a stronger influence on Co-60 than on Cs-137. The increase of temperature usually also increased leaching. (author)

  3. Designed-walk replica-exchange method for simulations of complex systems

    OpenAIRE

    Urano, Ryo; Okamoto, Yuko

    2015-01-01

    We propose a new implementation of the replica-exchange method (REM) in which replicas follow a pre-planned route in temperature space instead of a random walk. Our method satisfies the detailed balance condition in the proposed route. The method forces tunneling events between the highest and lowest temperatures to happen with an almost constant period. The number of tunneling counts is proportional to that of the random-walk REM multiplied by the square root of moving distance in temperatur...

  4. Monte Carlo simulation of ion-neutral charge exchange collisions and grid erosion in an ion thruster

    Science.gov (United States)

    Peng, Xiaohang; Ruyten, Wilhelmus M.; Keefer, Dennis

    1991-01-01

    A combined particle-in-cell (PIC)/Monte Carlo simulation model has been developed in which the PIC method is used to simulate the charge exchange collisions. It is noted that a number of features were reproduced correctly by this code, but that its assumption of two-dimensional axisymmetry for a single set of grid apertures precluded the reproduction of the most characteristic feature of actual test data; namely, the concentrated grid erosion at the geometric center of the hexagonal aperture array. The first results of a three-dimensional code, which takes into account the hexagonal symmetry of the grid, are presented. It is shown that, with this code, the experimentally observed erosion patterns are reproduced correctly, demonstrating explicitly the concentration of sputtering between apertures.

  5. Thermal Design and Simulation of a Heat Exchanger for a Nigerian ...

    African Journals Online (AJOL)

    Simulator, written to determine the effect of changes in mass flow rate on pressure loss and heat transfer coefficient. Simulation results showed an increase in all output parameters, except the tube side heat transfer coefficient, which remained constant due to the high viscosity and low Reynolds number of the flow. The cost ...

  6. A PC-based system for simulation of processes in the isotopic exchange column of a cryogenic pilot plant

    International Nuclear Information System (INIS)

    Retevoi, Carmen Maria; Stefan, Liviu; Baltateanu, Ovidiu; Stefan, Iuliana

    2001-01-01

    The technology developed at the Institute of Cryogenics and Isotope Separations is based on catalytic isotope exchange between water and hydrogen gas both carrying various isotopes of hydrogen: normal hydrogen, deuterium, and tritium. This isotope exchange is followed by cryogenic distillation to separate the various isotopes of hydrogen gas. The detritiation process was simulated using water as working fluid, with a small content of deuterium and a gaseous mixture of hydrogen and deuterium. Isotopic separation of hydrogen is very important for nuclear plants utilizing the CANDU reactor concept. Tritiated water is extracted from the moderator of the reactor and the tritium is removed in order to reduce the radiation levels from the reactor. One of the most important steps in this process is the catalytic isotope exchange between tritiated water and hydrogen gas. In the 'Catalytic isotope exchange' system, tritium transfer occurs from the liquid phase (tritiated heavy water) into the gaseous phase (hydrogen) in an isotope exchange column. The column is packed with alternating layers of two types of catalysts: an ordered B7 type of phosphorous bronze to catalyze the equilibration between liquid and gaseous water and a PT/C/PTFE catalyst to catalyze the reaction between water vapor and hydrogen gas. The corresponding reactions are (DTO) L + (D 2 O) V ↔ (D 2 O) L + (DTO) V and (DTO) V + (D 2 ) G ↔ (D 2 O) V + (DT)G. The design of the process requires a constant catalytic exchange temperature that must be maintained at a value of 90 deg.C. To achieve this, the plant is equipped with electrical heat exchangers for heating the gas (hydrogen) and the heavy water. The control is achieved using an array of sensors and controllers. The sensors used for monitoring the process are type J thermocouples. The temperature control is achieved by controlling the electrical power fed to the heaters. Besides sensing the fluid temperatures at various points, we also monitor the

  7. Numerical simulation of two phase flows in heat exchangers; Simulation numerique des ecoulements diphasiques dans les echangeurs

    Energy Technology Data Exchange (ETDEWEB)

    Grandotto Biettoli, M

    2006-04-15

    The report presents globally the works done by the author in the thermohydraulic applied to nuclear reactors flows. It presents the studies done to the numerical simulation of the two phase flows in the steam generators and a finite element method to compute these flows. (author)

  8. Computation of many-particle quantum trajectories with exchange interaction: application to the simulation of nanoelectronic devices

    International Nuclear Information System (INIS)

    Alarcón, A; Yaro, S; Cartoixà, X; Oriols, X

    2013-01-01

    Following Oriols (2007 Phys. Rev. Lett. 98 066803), an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it exactly ensures that any observable is totally independent of the interchange of particles. It is based on the use of conditional Bohmian wave functions which are solutions of single-particle pseudo-Schrödinger equations. The exchange symmetry is directly defined by demanding symmetry properties of the quantum trajectories in the configuration space with a universal algorithm, rather than through a particular exchange–correlation functional introduced into the single-particle pseudo-Schrödinger equation. It requires the computation of N 2 conditional wave functions to deal with N identical particles. For separable Hamiltonians, the algorithm reduces to the standard Slater determinant for fermions (or permanent for bosons). A numerical test for a two-particle system, where exact solutions for non-separable Hamiltonians are computationally accessible, is presented. The numerical viability of the algorithm for quantum electron transport (in a far-from-equilibrium time-dependent open system) is demonstrated by computing the current and fluctuations in a nano-resistor, with exchange and Coulomb interactions among electrons. (paper)

  9. Synthesis, Characterization and Ion Exchange Properties of a New Composite of Inorganic Ion Exchanger: Polyacrylonitrile Cerium(IV) Molybdophosphate%Synthesis, Characterization and Ion Exchange Properties of a New Composite of Inorganic Ion Exchanger: Polyacrylonitrile Cerium(IV) Molybdophosphate

    Institute of Scientific and Technical Information of China (English)

    Ahmadi, Seyed Javad; Yavari, Ramin; Ashtari, Parviz'; Gholipour, Vanik; Kamel, Leila; Rakhshandehru, Farokh

    2012-01-01

    In this work, the synthesis of the composite of cerium(IV) molybdophosphate (CMP) and polyacrylonitrile (PAN) was reported (CMP-PAN). The material has been characterized by elemental and spectral (FT-IR), X-ray and thermal (TGA) analysis. Also the size analysis of the composite was done by scanning electron microscopy (SEM). Its chemical stability in acidic, basic and saline solutions and radiation stability up to 100 kGy total expose dose were assessed. Whereas the synthesized composite has ion exchange properties, its ion exchange capacity and behavior toward several metal ions were also investigated. Further, the distribution coefficients of the metal ions were calculated. Finally, the ability of the synthesized CMP-PAN composite for the decontamination of low level liquid waste (LLLW) was investigated.

  10. New ion-exchanged zeolite derivatives: antifungal and antimycotoxin properties against Aspergillus flavus and aflatoxin B1

    Science.gov (United States)

    Savi, Geovana D.; Cardoso, Willian A.; Furtado, Bianca G.; Bortolotto, Tiago; Da Agostin, Luciana O. V.; Nones, Janaína; Torres Zanoni, Elton; Montedo, Oscar R. K.; Angioletto, Elidio

    2017-08-01

    Zeolites are microporous crystalline hydrated aluminosilicates with absorbent and catalytic properties. This material can be used in many applications in stored-pest management such as: pesticide and fertilizer carriers, animal feed additives, mycotoxin binders and food packaging materials. Herein, four 4A zeolite forms were prepared by ion-exchange and their antifungal effect against Aspergillus flavus was highlighted. Additionally, the antimycotoxin activity and the aflatoxin B1 (AFB1) adsorption capacity of these zeolites as well as their toxic effects on Artemia sp. were investigated. The ion-exchanged zeolites with Li+ and Cu2+ showed the best antifungal activity against A. flavus, including effects on conidia germination and hyphae morphological alterations. Regarding to antimycotoxin activity, all zeolite samples efficiently inhibited the AFB1 production by A. flavus. However, the ion-exchanged zeolites exhibited better results than the 4A zeolite. On the other hand, the AFB1 adsorption capacity was only observed by the 4A zeolite and zeolite-Li+. Lastly, our data showed that all zeolites samples used at effective concentrations for antifungal and antimycotoxin assays (2 mg ml-1) showed no toxic effects towards Artemia sp. Results suggest that some these ion-exchanged zeolites have great potential as an effective fungicide and antimycotoxin agent for agricultural and food safety applications.

  11. CO 2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study

    KAUST Repository

    Chen, Yifei

    2012-02-28

    A molecular simulation study is reported for CO 2 adsorption in rho zeolite-like metal-organic framework (rho-ZMOF) exchanged with a series of cations (Na +, K +, Rb +, Cs +, Mg 2+, Ca 2+, and Al 3+). The isosteric heat and Henry\\'s constant at infinite dilution increase monotonically with increasing charge-to-diameter ratio of cation (Cs + < Rb + < K + < Na + < Ca 2+ < Mg 2+ < Al 3+). At low pressures, cations act as preferential adsorption sites for CO 2 and the capacity follows the charge-to-diameter ratio. However, the free volume of framework becomes predominant with increasing pressure and Mg-rho-ZMOF appears to possess the highest saturation capacity. The equilibrium locations of cations are observed to shift slightly upon CO 2 adsorption. Furthermore, the adsorption selectivity of CO 2/H 2 mixture increases as Cs + < Rb + < K + < Na + < Ca 2+ < Mg 2+ ≈ Al 3+. At ambient conditions, the selectivity is in the range of 800-3000 and significantly higher than in other nanoporous materials. In the presence of 0.1% H 2O, the selectivity decreases drastically because of the competitive adsorption between H 2O and CO 2, and shows a similar value in all of the cation-exchanged rho-ZMOFs. This simulation study provides microscopic insight into the important role of cations in governing gas adsorption and separation, and suggests that the performance of ionic rho-ZMOF can be tailored by cations. © 2012 American Chemical Society.

  12. Some types of difficulty encountered during the simulation of heat exchangers (1961); Quelques types de difficultes rencontrees lors de la simulation des echangeurs (1961)

    Energy Technology Data Exchange (ETDEWEB)

    Bettembourg, D [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    After recalling that the simulation of exchangers poses problems which are often difficult to solve, the author points out that these problems appear first of all when the physical phenomena are described in terms of equations. They appear also during the solving of the equations since expressions which are more and more complex can give rise to unstable electronic structures. These difficulties are developed during the analysis of various types of exchangers and in each case the solutions chosen are given. (author) [French] On rappelle que la simulation des echangeurs pose un certain nombre de problemes souvent difficiles a resoudre. Les difficultes apparaissent d'abord lors de la mise en equations des phenomenes physiques; elles apparaissent ensuite au moment de la resolution, car des formulations de plus en plus complexes peuvent donner lieu a des structures electroniques instables. On developpe ces difficultes en faisant l'analyse de quelques types varies d'echangeurs et l'on indique dans chacun des cas les solutions qui ont ete retenues. (auteur)

  13. The exchange interaction effects on magnetic properties of the nanostructured CoPt particles

    Energy Technology Data Exchange (ETDEWEB)

    Komogortsev, S.V., E-mail: komogor@iph.krasn.ru [Kirensky Institute of Physics, SB RAS, 660036 Krasnoyarsk (Russian Federation); Iskhakov, R.S. [Kirensky Institute of Physics, SB RAS, 660036 Krasnoyarsk (Russian Federation); Zimin, A.A. [Siberian Federal University, 660041 Krasnoyarsk (Russian Federation); Filatov, E.Yu.; Korenev, S.V.; Shubin, Yu.V. [Nikolaev Institute of Inorganic Chemistry, SB RAS, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, 630090 Novosibirsk (Russian Federation); Chizhik, N.A. [Siberian Federal University, 660041 Krasnoyarsk (Russian Federation); Yurkin, G.Yu.; Eremin, E.V. [Kirensky Institute of Physics, SB RAS, 660036 Krasnoyarsk (Russian Federation)

    2016-03-01

    Various manifestations of the exchange interaction effects in magnetization curves of the CoPt nanostructured particles are demonstrated and discussed. The inter-grain exchange constant A in the sponge-like agglomerates of crystallites is estimated as A=(7±1) pJ/m from the approach magnetization to saturation curves that is in good agreement with A=(6.6±0.5) pJ/m obtained from Bloch T {sup 3/2} law. The fractal dimensionality of the exchange coupled crystallite system in the porous media of the disordered CoPt alloy d=(2.60±0.18) was estimated from the approach magnetization to saturation curve. Coercive force decreases with temperature as H{sub c}~T {sup 3/2} which is assumed to be a consequence of the magnetic anisotropy energy reduction due to the thermal spin wave excitations in the investigated CoPt particles. - Highlights: • Nanostructured CoPt particles were synthesized and then annealed in He atmosphere. • The structure of the material and magnetization curves were studied. • The maximum on reduced coercivity vs grain size dependence was observed. • The dimensionality d of exchange coupled crystallite system was estimated. • Exchange stiffness constant A was estimated.

  14. Statistical properties of dynamical systems – Simulation and abstract computation

    International Nuclear Information System (INIS)

    Galatolo, Stefano; Hoyrup, Mathieu; Rojas, Cristóbal

    2012-01-01

    Highlights: ► A survey on results about computation and computability on the statistical properties of dynamical systems. ► Computability and non-computability results for invariant measures. ► A short proof for the computability of the convergence speed of ergodic averages. ► A kind of “constructive” version of the pointwise ergodic theorem. - Abstract: We survey an area of recent development, relating dynamics to theoretical computer science. We discuss some aspects of the theoretical simulation and computation of the long term behavior of dynamical systems. We will focus on the statistical limiting behavior and invariant measures. We present a general method allowing the algorithmic approximation at any given accuracy of invariant measures. The method can be applied in many interesting cases, as we shall explain. On the other hand, we exhibit some examples where the algorithmic approximation of invariant measures is not possible. We also explain how it is possible to compute the speed of convergence of ergodic averages (when the system is known exactly) and how this entails the computation of arbitrarily good approximations of points of the space having typical statistical behaviour (a sort of constructive version of the pointwise ergodic theorem).

  15. Effect of alternative aging and accident simulations on polymer properties

    International Nuclear Information System (INIS)

    Bustard, L.D.; Chenion, J.; Carlin, F.; Alba, C.; Gaussens, G.; LeMeur, M.

    1985-05-01

    The influence of accident irradiation, steam, and chemical spray exposures on the behavior of twenty-three age-preconditioned polymer sample sets (twenty-one different materials) has been investigated. The test program varied the following conditions: (1) Accident simulations of irradiation and thermodynamic (steam and chemical spray) conditions were performed both sequentially and simultaneously. (2) Accident thermodynamic (steam and chemical spray) exposures were performed both with and without air present during the exposures. (3) Sequential accident irradiations were performed both at 28 0 C and 70 0 C. (4) Age preconditioning was performed both sequentially and simultaneously. (5) Sequential aging irradiations were performed both at 27 0 C and 70 0 C. (6) Sequential aging exposures were performed using two sequences: (1) thermal followed by irradiation and (2) irradiation followed by thermal. We report both general trends applicable to a majority of the tested materials as well as specific results for each polymer. Our data base consists of ultimate tensile properties at the completion of the accident exposure for three XLPO and XLPE, five EPR and EPDM, two CSPE (HYPALON), one CPE, one VAMAC, one polydiallylphtalate, and one PPS material. We also report bend test results at completion of the accident exposures for two TEFZEL materials and permanent set after compression results for three EPR, one VAMAC, one BUNA N, one SILICONE, and one VITON material

  16. The exchange interaction effects on magnetic properties of the nanostructured CoPt particles

    Science.gov (United States)

    Komogortsev, S. V.; Iskhakov, R. S.; Zimin, A. A.; Filatov, E. Yu.; Korenev, S. V.; Shubin, Yu. V.; Chizhik, N. A.; Yurkin, G. Yu.; Eremin, E. V.

    2016-03-01

    Various manifestations of the exchange interaction effects in magnetization curves of the CoPt nanostructured particles are demonstrated and discussed. The inter-grain exchange constant A in the sponge-like agglomerates of crystallites is estimated as A=(7±1) pJ/m from the approach magnetization to saturation curves that is in good agreement with A=(6.6±0.5) pJ/m obtained from Bloch T 3/2 law. The fractal dimensionality of the exchange coupled crystallite system in the porous media of the disordered CoPt alloy d=(2.60±0.18) was estimated from the approach magnetization to saturation curve. Coercive force decreases with temperature as Hc T 3/2 which is assumed to be a consequence of the magnetic anisotropy energy reduction due to the thermal spin wave excitations in the investigated CoPt particles.

  17. A study on creep properties of laminated rubber bearings. Pt. 1. Creep properties and numerical simulations of thick rubber bearings

    International Nuclear Information System (INIS)

    Matsuda, Akihiro; Yabana, Shuichi

    2000-01-01

    In this report, to evaluate creep properties and effects of creep deformation on mechanical properties of thick rubber bearings for three-dimensional isolation system, we show results of compression creep test for rubber bearings of various rubber materials and shapes and development of numerical simulation method. Creep properties of thick rubber bearings were obtained from compression creep tests. The creep strain shows steady creep that have logarithmic relationships between strain and time and accelerated creep that have linear relationships. We make numerical model of a rubber material with nonlinear viscoelastic constitutional equations. Mechanical properties after creep loading test are simulated with enough accuracy. (author)

  18. Simulation calculations for a catalytic exchange/cryogenic distillation hydrogen isotope separation process

    International Nuclear Information System (INIS)

    Rodman, M.; Howard, D.W.

    1984-01-01

    Some of the aspects of the optimization and simulation calculations for the Moderator Detritiation Plant thay may be applicable to other processes are described. The FORTRAN optimization program and the CPES and PROCESS distillation calculation are covered

  19. Improved simulation of river water and groundwater exchange in an alluvial plain using the SWAT model

    Science.gov (United States)

    Hydrological interaction between surface and subsurface water systems has a significant impact on water quality, ecosystems and biogeochemistry cycling of both systems. Distributed models have been developed to simulate this function, but they require detailed spatial inputs and extensive computati...

  20. A Simulation Study of Inter Heat Exchanger Process in SI Cycle Process for Hydrogen Production

    International Nuclear Information System (INIS)

    Shin, Jae Sun; Cho, Sung Jin; Choi, Suk Hoon; Qasim, Faraz; Lee, Euy Soo; Park, Sang Jin; Lee, Heung N.; Park, Jae Ho; Lee, Won Jae

    2014-01-01

    SI Cyclic process is one of the thermochemical hydrogen production processes using iodine and sulfur for producing hydrogen molecules from water. VHTR (Very High Temperature Reactor) can be used to supply heat to hydrogen production process, which is a high temperature nuclear reactor. IHX (Intermediate Heat Exchanger) is necessary to transfer heat to hydrogen production process safely without radioactivity. In this study, the strategy for the optimum design of IHX between SI hydrogen process and VHTR is proposed for various operating pressures of the reactor, and the different cooling fluids. Most economical efficiency of IHX is also proposed along with process conditions

  1. Mathematical simulation of equilibria in the Pr(3) chloride-iminodiacetic acid - cation exchange resin system

    Energy Technology Data Exchange (ETDEWEB)

    Kupriyanova, G.N.; Krivenko, S.V.; Martynenko, L.I.; Evseev, A.M.; Spitsyn, V.I. (Moskovskij Gosudarstvennyj Univ. (USSR))

    1982-01-01

    Multiresponse adequate mathematical model is constructed that describes the composition of phases in the complex ion exchange system r.e.e. (PrCl/sub 3/)-complexon (iminodiacetic acid)-cationite-H/sub 2/O-KOH. The model is constructed on the basis of the law of acting masses in combination with equations of material balance and electroneutrality equations. The considerable effect on the state of the sorption system of metal complexonates is proved. The account of absorption of praseodymium iminodiacetates is necessary for complete description of the system and control of chromatographic process.

  2. Evidence of ammonium ion-exchange properties of natural bentonite and application to ammonium detection.

    Science.gov (United States)

    Zazoua, A; Kazane, I; Khedimallah, N; Dernane, C; Errachid, A; Jaffrezic-Renault, N

    2013-12-01

    Ammonium exchange with hybrid PVC-bentonite (mineral montmorillonite clay) thin film was revealed using FTIR spectroscopy, EDX, cyclic voltammetry and electrochemical impedance spectroscopy. The effect of ammonium exchange on the charge transfer resistance of PVC-bentonite hybrid thin film was attributed to a modification of the intersheet distance and hydration of bentonite crystals. The obtained impedimetric ammonium sensor shows a linear range of detection from 10(-4)M to 1M and a detection limit around 10(-6)M. © 2013.

  3. The salinity signature of the cross-shelf exchanges in the Southwestern Atlantic Ocean: Numerical simulations.

    Science.gov (United States)

    Matano, Ricardo P; Combes, Vincent; Piola, Alberto R; Guerrero, Raul; Palma, Elbio D; Ted Strub, P; James, Corinne; Fenco, Harold; Chao, Yi; Saraceno, Martin

    2014-11-01

    A high-resolution model is used to characterize the dominant patterns of sea surface salinity (SSS) variability generated by the freshwater discharges of the Rio de la Plata (RdlP) and the Patos/Mirim Lagoon in the southwestern Atlantic region. We identify three dominant modes of SSS variability. The first two, which have been discussed in previous studies, represent the seasonal and the interannual variations of the freshwater plumes over the continental shelf. The third mode of SSS variability, which has not been discussed hitherto, represents the salinity exchanges between the shelf and the deep ocean. A diagnostic study using floats and passive tracers identifies the pathways taken by the freshwater plumes. During the austral winter (JJA) , the plumes leave the shelf region north of the BMC. During the austral summer (DJF), the plumes are entrained more directly into the BMC. A sensitivity study indicates that the high - frequency component of the wind stress forcing controls the vertical structure of the plumes while the low-frequency component of the wind stress forcing and the interannual variations of the RdlP discharge controls the horizontal structure of the plumes. Dynamical analysis reveals that the cross-shelf flow has a dominant barotropic structure and, therefore, the SSS anomalies detected by Aquarius represent net mass exchanges between the shelf and the deep ocean. The net cross-shelf volume flux is 1.21 Sv. This outflow is largely compensated by an inflow from the Patagonian shelf.

  4. Effect of antiferromagnetic layer thickness on exchange bias, training effect, and magnetotransport properties in ferromagnetic/antiferromagnetic antidot arrays

    Energy Technology Data Exchange (ETDEWEB)

    Gong, W. J.; Liu, W., E-mail: wliu@imr.ac.cn; Feng, J. N.; Zhang, Z. D. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Kim, D. S.; Choi, C. J. [Functional Materials Division, Korea Institute of Materials Science, 531 Changwon- daero, Changwon 631-831 (Korea, Republic of)

    2014-04-07

    The effect of antiferromagnetic (AFM) layer on exchange bias (EB), training effect, and magnetotransport properties in ferromagnetic (FM) /AFM nanoscale antidot arrays and sheet films Ag(10 nm)/Co(8 nm)/NiO(t{sub NiO})/Ag(5 nm) at 10 K is studied. The AFM layer thickness dependence of the EB field shows a peak at t{sub NiO} = 2 nm that is explained by using the random field model. The misalignment of magnetic moments in the three-dimensional antidot arrays causes smaller decrease of EB field compared with that in the sheet films for training effect. The anomalous magnetotransport properties, in particular positive magnetoresistance (MR) for antidot arrays but negative MR for sheet films are found. The training effect and magnetotransport properties are strongly affected by the three-dimensional spin-alignment effects in the antidot arrays.

  5. Modeling and simulation of protein elution in linear pH and salt gradients on weak, strong and mixed cation exchange resins applying an extended Donnan ion exchange model.

    Science.gov (United States)

    Wittkopp, Felix; Peeck, Lars; Hafner, Mathias; Frech, Christian

    2018-04-13

    Process development and characterization based on mathematic modeling provides several advantages and has been applied more frequently over the last few years. In this work, a Donnan equilibrium ion exchange (DIX) model is applied for modelling and simulation of ion exchange chromatography of a monoclonal antibody in linear chromatography. Four different cation exchange resin prototypes consisting of weak, strong and mixed ligands are characterized using pH and salt gradient elution experiments applying the extended DIX model. The modelling results are compared with the results using a classic stoichiometric displacement model. The Donnan equilibrium model is able to describe all four prototype resins while the stoichiometric displacement model fails for the weak and mixed weak/strong ligands. Finally, in silico chromatogram simulations of pH and pH/salt dual gradients are performed to verify the results and to show the consistency of the developed model. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Cascading ocean basins: numerical simulations of the circulation and interbasin exchange in the Azov-Black-Marmara-Mediterranean Seas system

    Science.gov (United States)

    Stanev, Emil Vassilev; Grashorn, Sebastian; Zhang, Yinglong Joseph

    2017-08-01

    In this paper, we use the unstructured grid model SCHISM to simulate the thermohydrodynamics in a chain of baroclinic, interconnected basins. The model shows a good skill in simulating the horizontal circulation and vertical profiles of temperature, salinity, and currents. The magnitude and phases of the seasonal changes of circulation are consistent with earlier observations. Among the mesoscale and subbasin-scale circulation features that are realistically simulated are the anticyclonic coastal eddies, the Sebastopol and Batumi eddies, the Marmara Sea outflow around the southern coast of the Limnos Island, and the pathway of the cold water originating from the shelf. The superiority of the simulations compared to earlier numerical studies is demonstrated with the example of model capabilities to resolve the strait dynamics, gravity currents originating from the straits, high-salinity bottom layer on the shallow shelf, as well as the multiple intrusions from the Bosporus Strait down to 700 m depth. The warm temperature intrusions from the strait produce the warm water mass in the intermediate layers of the Black Sea. One novel result is that the seasonal intensification of circulation affects the interbasin exchange, thus allowing us to formulate the concept of circulation-controlled interbasin exchange. To the best of our knowledge, the present numerical simulations, for the first time, suggest that the sea level in the interior part of the Black Sea can be lower than the sea level in the Marmara Sea and even in some parts of the Aegean Sea. The comparison with observations shows that the timings and magnitude of exchange flows are also realistically simulated, along with the blocking events. The short-term variability of the strait transports is largely controlled by the anomalies of wind. The simulations demonstrate the crucial role of the narrow and shallow strait of Bosporus in separating the two pairs of basins: Aegean-Marmara Seas from one side and Azov

  7. Horizontal Air-Ground Heat Exchanger Performance and Humidity Simulation by Computational Fluid Dynamic Analysis

    Directory of Open Access Journals (Sweden)

    Paolo Maria Congedo

    2016-11-01

    Full Text Available Improving energy efficiency in buildings and promoting renewables are key objectives of European energy policies. Several technological measures are being developed to enhance the energy performance of buildings. Among these, geothermal systems present a huge potential to reduce energy consumption for mechanical ventilation and cooling, but their behavior depending on varying parameters, boundary and climatic conditions is not fully established. In this paper a horizontal air-ground heat exchanger (HAGHE system is studied by the development of a computational fluid dynamics (CFD model. Summer and winter conditions representative of the Mediterranean climate are analyzed to evaluate operation and thermal performance differences. A particular focus is given to humidity variations as this parameter has a major impact on indoor air quality and comfort. Results show the benefits that HAGHE systems can provide in reducing energy consumption in all seasons, in summer when free-cooling can be implemented avoiding post air treatment using heat pumps.

  8. Dynamic Simulation of a Proton Exchange Membrane Fuel Cell System For Automotive Applications

    DEFF Research Database (Denmark)

    Rabbani, Raja Abid; Rokni, Masoud

    2012-01-01

    parameters have been adjusted specifically for a 21.2 kW Ballard stack [1]. This model also incorporates the effects of water cross-over in the fuel cell membrane. Controls for temperatures, pressures, reactant stoichiometry and flows are implemented to simulate the system behaviour for different loads...

  9. Effect of Co and Mo Loading by Impregnation and Ion Exchange Methods on Morphological Properties of Zeolite Y Catalyst

    Directory of Open Access Journals (Sweden)

    Didi Dwi Anggoro

    2016-03-01

    Received: 10th November 2015; Revised: 16th January 2016; Accepted: 16th January 2016 How to Cite: Anggoro, D.D., Hidayati, N., Buchori, L., Mundriyastutik, Y. (2016. Effect of Co and Mo Loading by Impregnation and Ion Exchange Methods on Morphological Properties of Zeolite Y Catalyst. Bulletin of Chemical Reaction Engineering & Catalysis, 11 (1: 75-83. (doi:10.9767/bcrec.11.1.418.75-83 Permalink/DOI: http://dx.doi.org/10.9767/bcrec.11.1.418.75-83

  10. Spatially explicit simulation of peatland hydrology and carbon dioxide exchange: Influence of mesoscale topography

    Science.gov (United States)

    Sonnentag, O.; Chen, J. M.; Roulet, N. T.; Ju, W.; Govind, A.

    2008-06-01

    Carbon dynamics in peatlands are controlled, in large part, by their wetness as defined by water table depth and volumetric liquid soil moisture content. A common type of peatland is raised bogs that typically have a multiple-layer canopy of vascular plants over a Sphagnum moss ground cover. Their convex form restricts water supply to precipitation and water is shed toward the margins, usually by lateral subsurface flow. The hydraulic gradient for lateral subsurface flow is governed by the peat surface topography at the mesoscale (˜200 m to 5 km). To investigate the influence of mesoscale topography on wetness, evapotranspiration (ET), and gross primary productivity (GPP) in a bog during the snow-free period, we compare the outputs of a further developed version of the daily Boreal Ecosystem Productivity Simulator (BEPS) with observations made at the Mer Bleue peatland, located near Ottawa, Canada. Explicitly considering mesoscale topography, simulated total ET and GPP correlate well with measured ET (r = 0.91) and derived gross ecosystem productivity (GEP; r = 0.92). Both measured ET and derived GEP are simulated similarly well when mesoscale topography is neglected, but daily simulated values are systematically underestimated by about 10% and 12% on average, respectively, due to greater wetness resulting from the lack of lateral subsurface flow. Owing to the differences in moss surface conductances of water vapor and carbon dioxide with increasing moss water content, the differences in the spatial patterns of simulated total ET and GPP are controlled by the mesotopographic position of the moss ground cover.

  11. Thermophysical Properties of Undercooled Alloys: An Overview of the Molecular Simulation Approaches

    Directory of Open Access Journals (Sweden)

    Min Chen

    2011-01-01

    Full Text Available We review the studies on the thermophysical properties of undercooled metals and alloys by molecular simulations in recent years. The simulation methods of melting temperature, enthalpy, specific heat, surface tension, diffusion coefficient and viscosity are introduced and the simulated results are summarized. By comparing the experimental results and various theoretical models, the temperature and the composition dependences of the thermophysical properties in undercooled regime are discussed.

  12. Thermophysical properties of undercooled alloys: an overview of the molecular simulation approaches.

    Science.gov (United States)

    Lv, Yong J; Chen, Min

    2011-01-10

    We review the studies on the thermophysical properties of undercooled metals and alloys by molecular simulations in recent years. The simulation methods of melting temperature, enthalpy, specific heat, surface tension, diffusion coefficient and viscosity are introduced and the simulated results are summarized. By comparing the experimental results and various theoretical models, the temperature and the composition dependences of the thermophysical properties in undercooled regime are discussed.

  13. Synthesis, characterisation and anion exchange properties of copper, magnesium, zinc and nickel hydroxy nitrates

    Science.gov (United States)

    Biswick, Timothy; Jones, William; Pacuła, Aleksandra; Serwicka, Ewa

    2006-01-01

    Anion exchange reactions of four structurally related hydroxy salts, Cu 2(OH) 3NO 3, Mg 2(OH) 3NO 3, Ni 2(OH) 3NO 3 and Zn 3(OH) 4(NO 3) 2 are compared and trends rationalised in terms of the strength of the covalent bond between the nitrate group and the matrix cation. Powder X-ray diffraction (PXRD), Fourier-transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA) and elemental analysis are used to characterise the materials. Replacement of the nitrate anions in the zinc and copper salts with benzoate anions is possible although exchange of the zinc salt is accompanied by modification of the layer structure from one where zinc is exclusively six-fold coordinated to a structure where there is both six- and four-fold zinc coordination. Magnesium and nickel hydroxy nitrates, on the other hand, hydrolyse to their respective metal hydroxides.

  14. Study on properties of cation-exchange membranes containing sulfonate groups

    International Nuclear Information System (INIS)

    Zu Jianhua; Wu Minghong; Qiu Shilong; Yao Side; Ye Yin

    2004-01-01

    Strong acid cation-exchange membranes were obtained by irradiation grafting of acrylic acid (AA) and sodium styrene sulfonate (SSS) onto high-density polyethylene (HDPE). Thermal and chemical stability of the cation-exchange membranes was investigated. The effectiveness of sulfonate-containing films was conformed in inducing high resistance to oxidative degradation. Thermal stability of the grafted HDPE was weaker than HDPE as detected by TGA analyzing technique. Char residue by TGA of the grafted HDPE is greater than that of HDPE. It shows that the branch chains including -SO 3 Na and -COOH was grafted onto the backbone of HDPE, and thus give a catalytic impetus to the charing. Crystallinity of the grafted membranes decreased with increasing grafting yield of the membrane samples. It is supposed that the decreased crystallinity is due to collective effects of the inherent crystallinity dilution by the amorphous grafted chains and disruption of spherulitic crystallites of the HDPE component

  15. Numerical Simulation of Flow Features and Energy Exchange Physics in Near-Wall Region with Fluid-Structure Interaction

    Science.gov (United States)

    Zhang, Lixiang; Wang, Wenquan; Guo, Yakun

    Large eddy simulation is used to explore flow features and energy exchange physics between turbulent flow and structure vibration in the near-wall region with fluid-structure interaction (FSI). The statistical turbulence characteristics in the near-wall region of a vibrating wall, such as the skin frictional coefficient, velocity, pressure, vortices, and the coherent structures have been studied for an aerofoil blade passage of a true three-dimensional hydroturbine. The results show that (i) FSI greatly strengthens the turbulence in the inner region of y+ < 25; and (ii) the energy exchange mechanism between the flow and the vibration depends strongly on the vibration-induced vorticity in the inner region. The structural vibration provokes a frequent action between the low- and high-speed streaks to balance the energy deficit caused by the vibration. The velocity profile in the inner layer near the vibrating wall has a significant distinctness, and the viscosity effect of the fluid in the inner region decreases due to the vibration. The flow features in the inner layer are altered by a suitable wall vibration.

  16. Development and properties of crystalline silicotitanate (CST) ion exchangers for radioactive waste applications

    International Nuclear Information System (INIS)

    Miller, J.E.; Brown, N.E.

    1997-04-01

    Crystalline silicotitanates (CSTs) are a new class of ion exchangers that were jointly invented by researchers at Sandia National Laboratories and Texas A ampersand M University. One particular CST, known as TAM-5, is remarkable for its ability to separate parts-per-million concentrations of cesium from highly alkaline solutions (pH> 14) containing high sodium concentrations (>5M). It is also highly effective for removing cesium from neutral and acidic solutions, and for removing strontium from basic and neutral solutions. Cesium isotopes are fission products that account for a large portion of the radioactivity in waste streams generated during weapons material production. Tests performed at numerous locations with early lab-scale TAM-5 samples established the material as a leading candidate for treating radioactive waste volumes such as those found at the Hanford site in Washington. Thus Sandia developed a Cooperative Research and Development Agreement (CRADA) partnership with UOP, a world leader in developing, commercializing, and supplying adsorbents and associated process technology to commercialize and further develop the material. CSTs are now commercially available from UOP in a powder (UOP IONSIV reg-sign IE-910 ion exchanger) and granular form suitable for column ion exchange operations (UOP IONSIV reg-sign IE-911 ion exchanger). These materials exhibit a high capacity for cesium in a wide variety of solutions of interest to the Department of Energy, and they are chemically, thermally, and radiation stable. They have performed well in tests at numerous sites with actual radioactive waste solutions, and are being demonstrated in the 100,000 liter Cesium Removal Demonstration taking place at Oak Ridge National Laboratory with Melton Valley Storage Tank waste. It has been estimated that applying CSTs to the Hanford cleanup alone will result in a savings of more than $300 million over baseline technologies

  17. Development and properties of crystalline silicotitanate (CST) ion exchangers for radioactive waste applications

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.E.; Brown, N.E.

    1997-04-01

    Crystalline silicotitanates (CSTs) are a new class of ion exchangers that were jointly invented by researchers at Sandia National Laboratories and Texas A&M University. One particular CST, known as TAM-5, is remarkable for its ability to separate parts-per-million concentrations of cesium from highly alkaline solutions (pH> 14) containing high sodium concentrations (>5M). It is also highly effective for removing cesium from neutral and acidic solutions, and for removing strontium from basic and neutral solutions. Cesium isotopes are fission products that account for a large portion of the radioactivity in waste streams generated during weapons material production. Tests performed at numerous locations with early lab-scale TAM-5 samples established the material as a leading candidate for treating radioactive waste volumes such as those found at the Hanford site in Washington. Thus Sandia developed a Cooperative Research and Development Agreement (CRADA) partnership with UOP, a world leader in developing, commercializing, and supplying adsorbents and associated process technology to commercialize and further develop the material. CSTs are now commercially available from UOP in a powder (UOP IONSIV{reg_sign} IE-910 ion exchanger) and granular form suitable for column ion exchange operations (UOP IONSIV{reg_sign} IE-911 ion exchanger). These materials exhibit a high capacity for cesium in a wide variety of solutions of interest to the Department of Energy, and they are chemically, thermally, and radiation stable. They have performed well in tests at numerous sites with actual radioactive waste solutions, and are being demonstrated in the 100,000 liter Cesium Removal Demonstration taking place at Oak Ridge National Laboratory with Melton Valley Storage Tank waste. It has been estimated that applying CSTs to the Hanford cleanup alone will result in a savings of more than $300 million over baseline technologies.

  18. Study of mechanical and physicochemical properties of cementated spent ion-exchange-resins

    International Nuclear Information System (INIS)

    Patek, P.

    1981-09-01

    As first part of a study on the possibilities, to immobilize spent ion exchange resins, for final disposal, the dependence of compressive strength from the composition of cement - resin mixtures was detected. Powdered resins, bead resins and ashes from the incinerator plant and several cement brands were examinated. As result an area was defined in the three-phase diagram of cement, resins and water, in which the following leach tests will be performed. (author)

  19. Scaling properties of fracture surfaces on glass strengthened by ionic exchange

    International Nuclear Information System (INIS)

    Garza-Mendez, F.J.; Hinojosa-Rivera, M.; Gomez, I.; Sanchez, E.M.

    2007-01-01

    In this work the results of the statistical topometric analysis of fracture surfaces of soda-lime-silica glass with and without ionic exchange treatment are reported. In this case, the mechanism of substitution is K + -Na + . atomic force microscopy (AFM) was employed to record the topometric data from the fracture surface. The roughness exponent (ζ) and the correlation length (ξ) were calculated by the variable bandwidth method. The analysis for both glasses (subjected and non-subjected to ionic exchange) for ζ shows a value ∼0.8, this value agrees well with that reported in the literature for rapid crack propagation in a variety of materials. The correlation length shows different values for each condition. These results, along with those of microhardness indentations suggest that the self-affine correlation length is influenced by the complex interactions of the stress field of microcracks with that resulting from the collective behavior of the point defects introduced by the strengthening mechanism of ionic exchange

  20. Anion Effects on the Ion Exchange Process and the Deformation Property of Ionic Polymer Metal Composite Actuators

    Directory of Open Access Journals (Sweden)

    Wataru Aoyagi

    2016-06-01

    Full Text Available An ionic polymer-metal composite (IPMC actuator composed of a thin perfluorinated ionomer membrane with electrodes plated on both surfaces undergoes a large bending motion when a low electric field is applied across its thickness. Such actuators are soft, lightweight, and able to operate in solutions and thus show promise with regard to a wide range of applications, including MEMS sensors, artificial muscles, biomimetic systems, and medical devices. However, the variations induced by changing the type of anion on the device deformation properties are not well understood; therefore, the present study investigated the effects of different anions on the ion exchange process and the deformation behavior of IPMC actuators with palladium electrodes. Ion exchange was carried out in solutions incorporating various anions and the actuator tip displacement in deionized water was subsequently measured while applying a step voltage. In the step voltage response measurements, larger anions such as nitrate or sulfate led to a more pronounced tip displacement compared to that obtained with smaller anions such as hydroxide or chloride. In AC impedance measurements, larger anions generated greater ion conductivity and a larger double-layer capacitance at the cathode. Based on these mechanical and electrochemical measurements, it is concluded that the presence of larger anions in the ion exchange solution induces a greater degree of double-layer capacitance at the cathode and results in enhanced tip deformation of the IPMC actuators.

  1. Simulating carbon exchange using a regional atmospheric model coupled to an advanced land-surface model

    Directory of Open Access Journals (Sweden)

    H. W. Ter Maat

    2010-08-01

    Full Text Available This paper is a case study to investigate what the main controlling factors are that determine atmospheric carbon dioxide content for a region in the centre of The Netherlands. We use the Regional Atmospheric Modelling System (RAMS, coupled with a land surface scheme simulating carbon, heat and momentum fluxes (SWAPS-C, and including also submodels for urban and marine fluxes, which in principle should include the dominant mechanisms and should be able to capture the relevant dynamics of the system. To validate the model, observations are used that were taken during an intensive observational campaign in central Netherlands in summer 2002. These include flux-tower observations and aircraft observations of vertical profiles and spatial fluxes of various variables.

    The simulations performed with the coupled regional model (RAMS-SWAPS-C are in good qualitative agreement with the observations. The station validation of the model demonstrates that the incoming shortwave radiation and surface fluxes of water and CO2 are well simulated. The comparison against aircraft data shows that the regional meteorology (i.e. wind, temperature is captured well by the model. Comparing spatially explicitly simulated fluxes with aircraft observed fluxes we conclude that in general latent heat fluxes are underestimated by the model compared to the observations but that the latter exhibit large variability within all flights. Sensitivity experiments demonstrate the relevance of the urban emissions of carbon dioxide for the carbon balance in this particular region. The same tests also show the relation between uncertainties in surface fluxes and those in atmospheric concentrations.

  2. Micromagnetic finite element study for magnetic properties of nanocomposite exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems

    Energy Technology Data Exchange (ETDEWEB)

    Ryo, Hyok-Su [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Faculty of Physics, Kim Il Sung University, Pyongyang 999093, Democratic People’s Republic of Korea (Korea, Republic of); Hu, Lian-Xi [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Kim, Jin-Guk [School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Faculty of Physics, Kim Il Sung University, Pyongyang 999093, Democratic People’s Republic of Korea (Korea, Republic of); Yang, Yu-Lin [School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2017-03-15

    In this study, magnetic properties of exchange coupled nanocomposite multilayer thin films constructed alternately with magnetic hard Nd{sub 2}Fe{sub 14}B layers and soft α-Fe layers have been studied by micromagnetic finite element method (FEM). According to the results, effects of the thicknesses of layers and the magneto-crystalline anisotropy on the magnetic properties of the Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems have been estimated. On the other hand, the results have been analyzed by means of efficiency of interphase exchange coupling, which can be estimated by volume ratios of exchange coupled areas between magnetically hard Nd{sub 2}Fe{sub 14}B and soft α-Fe phase layers. The results show that the magnetic properties of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayer systems can be enhanced by efficient interphase exchange coupling between magnetically hard Nd{sub 2}Fe{sub 14}B layers and soft α-Fe layers. - Highlights: • Phase layer thicknesses dependence of magnetic properties of Nd{sub 2}Fe{sub 14}B/α-Fe multilayers. • Analyzation of the effectiveness of exchange coupling between the Nd{sub 2}Fe{sub 14}B and α-Fe layers. • Dependence of the magnetic properties on direction of external field of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayers. • Dependence of the magnetic properties on magneto-crystalline anisotropy of exchange coupled Nd{sub 2}Fe{sub 14}B/α-Fe multilayers.

  3. The Cosmogrid simulation: Statistical properties of small dark matter halos

    NARCIS (Netherlands)

    Ishiyama, T.; Rieder, S.; Makino, J.; Portegies Zwart, S.; Groen, D.; Nitadori, K.; de Laat, C.; McMillan, S.; Hiraki, K.; Harfst, S.

    2013-01-01

    We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 20483 particles. The mass of each particle is 1.28 × 105 M⊙, which is sufficient to resolve ultra-faint dwarfs. We found

  4. Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties

    DEFF Research Database (Denmark)

    Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel

    2004-01-01

    The atomistic mechanisms of plastic deformation in amorphous metals are far from being understood. We have derived potential parameters for molecular dynamics simulations of Mg-Cu amorphous alloys using the Effective Medium Theory. We have simulated the formation of alloys by cooling from the melt...

  5. Numerical simulation of proton exchange membrane fuel cells at high operating temperature

    Science.gov (United States)

    Peng, Jie; Lee, Seung Jae

    A three-dimensional, single-phase, non-isothermal numerical model for proton exchange membrane (PEM) fuel cell at high operating temperature (T ≥ 393 K) was developed and implemented into a computational fluid dynamic (CFD) code. The model accounts for convective and diffusive transport and allows predicting the concentration of species. The heat generated from electrochemical reactions, entropic heat and ohmic heat arising from the electrolyte ionic resistance were considered. The heat transport model was coupled with the electrochemical and mass transport models. The product water was assumed to be vaporous and treated as ideal gas. Water transportation across the membrane was ignored because of its low water electro-osmosis drag force in the polymer polybenzimidazole (PBI) membrane. The results show that the thermal effects strongly affect the fuel cell performance. The current density increases with the increasing of operating temperature. In addition, numerical prediction reveals that the width and distribution of gas channel and current collector land area are key optimization parameters for the cell performance improvement.

  6. Numerical simulation of proton exchange membrane fuel cells at high operating temperature

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Jie; Lee, Seung Jae [Energy Lab, Samsung Advanced Institute of Technology, Mt. 14-1 Nongseo-Dong, Giheung-Gu, Yongin-Si, Gyeonggi-Do 446-712 (Korea, Republic of)

    2006-11-22

    A three-dimensional, single-phase, non-isothermal numerical model for proton exchange membrane (PEM) fuel cell at high operating temperature (T>=393K) was developed and implemented into a computational fluid dynamic (CFD) code. The model accounts for convective and diffusive transport and allows predicting the concentration of species. The heat generated from electrochemical reactions, entropic heat and ohmic heat arising from the electrolyte ionic resistance were considered. The heat transport model was coupled with the electrochemical and mass transport models. The product water was assumed to be vaporous and treated as ideal gas. Water transportation across the membrane was ignored because of its low water electro-osmosis drag force in the polymer polybenzimidazole (PBI) membrane. The results show that the thermal effects strongly affect the fuel cell performance. The current density increases with the increasing of operating temperature. In addition, numerical prediction reveals that the width and distribution of gas channel and current collector land area are key optimization parameters for the cell performance improvement. (author)

  7. Identification and Simulation as Tools for Measurement of Neuromuscular Properties

    National Research Council Canada - National Science Library

    Kearney, R

    2001-01-01

    Quantitative, objective methods for the evaluation of neuromuscular properties are required for the diagnosis of neuromuscular disorders and the evaluation of the effectiveness of treatment and rehabilitation...

  8. Investigation on electronic and magnetic properties of Mn2NiAl by ab initio calculations and Monte Carlo simulations

    International Nuclear Information System (INIS)

    Masrour, R.; Jabar, A.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Hourmatallah, A.; Rezzouk, A.; Bouslykhane, K.; Benzakour, N.

    2017-01-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Mn 2 NiAl. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to compute other magnetic parameters. Also, the magnetic properties of Mn 2 NiAl are studied using the Monte Carlo simulations. The variation of magnetization and magnetic susceptibility with the reduced temperature of Mn 2 NiAl are investigated. The transition temperature of this system is deduced for different values exchange interaction and crystal field. The thermal total magnetization has been obtained, and the magnetic hysteresis cycle is established. The total magnetic moment is superior to those obtained by the other method and is mainly determined by the antiparallel aligned Mn I , Mn II and Ni spin moments. The superparamagnetic phase is found at the neighborhood of transition temperature. - Highlights: • Ab initio calculations are used to study magnetic and electronic properties of Mn 2 NiX. • The transition temperature of Mn 2 NiX is established. • The magnetic hysteresis cycle of M n2 NiX (X = Al, Ga, In, Sn) is deduced. • The magnetic coercive field of Mn 2 NiX (X = Al, Ga, In, Sn) is given.

  9. Preparation of Polyimide/Zinc Oxide Nanocomposite Films via an Ion-Exchange Technique and Their Photoluminescence Properties

    Directory of Open Access Journals (Sweden)

    Shuxiang Mu

    2011-01-01

    Full Text Available Polyimide (PI composite films with ZnO nanoparticles embedded in the surface layer were prepared by alkali hydrolyzation following ion exchange in Zn(NO32 solution and thermal treatment of the zinc ion-doped PI films in air atmosphere. The effect of alkali treatment, ion exchange, and thermal treatment conditions was investigated in relation to the amount of zinc atomic loading, morphology, photoluminescence (PL, and thermal properties of the PI/ZnO composite films using ICP, XPS, FE-SEM, TEM, Raman microscope, TGA, and DSC. ZnO nanoparticles were formed slowly and dispersed uniformly in the surface-modified layers of PI films with an average diameter of 20 nm. The PL spectra of all the PI/ZnO nanocomposite films obtained at 350°C/7 h possessed a weak ultraviolet emission peak and a broad and strong visible emission band. The PI/ZnO nanocomposite films maintained the excellent thermal property of the host PI films.

  10. Templated synthesis, postsynthetic metal exchange, and properties of a porphyrin-encapsulating metal-organic material

    KAUST Repository

    Zhang, ZhenJie

    2012-01-18

    Reaction of biphenyl-3,4′,5-tricarboxylate (H 3BPT) and CdCl 2 in the presence of meso-tetra(N-methyl-4-pyridyl)porphine tetratosylate (TMPyP) afforded porph@MOM-10, a microporous metal-organic material containing CdTMPyP cations encapsulated in an anionic Cd(II) carboxylate framework, [Cd 6(BPT) 4Cl 4(H 2O) 4]. Porph@MOM-10 is a versatile platform that undergoes exchange to serve as the parent of a series of porph@MOMs that exhibit permanent porosity and heterogeneous catalytic activity. © 2011 American Chemical Society.

  11. Unique properties associated with normal martensitic transition and strain glass transition – A simulation study

    International Nuclear Information System (INIS)

    Wang, Dong; Ni, Yan; Gao, Jinghui; Zhang, Zhen; Ren, Xiaobing; Wang, Yunzhi

    2013-01-01

    Highlights: ► We model the unique properties of strain glass which is different from that of normal martensite. ► We describe the importance of point defects in the formation of strain glass and related properties. ► The role of point defect can be attributed to global transition temperature effect (GTTE) and local field effect (LFE). -- Abstract: The transition behavior and unique properties associated with normal martensitic transition and strain glass transition are investigated by computer simulations using the phase field method. The simulations are based on a physical model that assumes that point defects alter the thermodynamic stability of martensite and create local lattice distortion. The simulation results show that strain glass transition exhibits different properties from those found in normal martensitic transformations. These unique properties include diffuse scattering pattern, “smear” elastic modulus peak, disappearance of heat flow peak and non-ergodicity. These simulation predictions agree well with the experimental observations

  12. Ion exchange removal of strontium from simulated and actual N-Springs well water at the Hanford 100-N Area

    International Nuclear Information System (INIS)

    Brown, G.N.; Carson, K.J.; DesChane, J.R.; Elovich, R.J.; Kafka, T.M.; White, L.R.

    1996-06-01

    Experimental ion exchange studies are being conducted by the Pacific Northwest national Laboratory (PNNL) under the Efficient Separations and Processing (ESP) Crosscutting Program to evaluate newly emerging materials and technologies for removing cesium, strontium, technetium, and transuranic elements from simulated and actual wastes at Hanford. Previous work focused on applications to treat high-level alkaline tank wastes, but many of the technologies can also be applied in process and ground-water remediation. Ultimately, each process must be evaluated in terms of life-cycle costs, removal efficiency, process chemical consumption and recycle, stability of materials exposed to chemicals and radiation, compatibility with other process streams, secondary waste generation, process and maintenance costs, and final material disposal. This report assesses the performance of the 3M-designed Process Absorber Development Unit (PADU) and the AlliedSignal-produced sodium nonatitanate (NaTi) material in trace quantities of strontium from simulated and actual Hanford N-Springs ground water. The experimental objective was to determine the strontium-loading breakthrough profile of a proprietary 3M-engineered material in either disk or cartridge forms

  13. Simulation of corrosion product activity in ion- exchanger of PWR under acceleration of corrosion and flow rate perturbations

    International Nuclear Information System (INIS)

    Mirza, N.M.; Mirza, S.M.; Rafique, M.

    2005-01-01

    In this paper computer code developed earlier by the authors (CPAIR-P) has been employed to compute corrosion product activity in PWRs for flow rate perturbations. The values of radioactivity in ion exchanger of Pressurized Water Reactor (PWR) under normal and flow rate perturbation conditions have been calculated. For linearly accelerating corrosion rates, activity saturates for removal rate of 600 cm/sup 3// s in primary coolant of PWR. A higher removal rate of 750 cm/sup 3// s was selected for which the saturation value is sufficiently low (0. 28 micro Ci/cm/sup 3/). Simulation results shows that the Fe/sup 59/ Na/sup 24/, Mo/sup 99/, Mn/sup 56/ reaches saturation values with in about 700 hours of reactor operation. However, Co/sup 58/ and Co/sup 60/ keep on accumulating and do not saturate with in 2000 hours of these simulation time. When flow rate is decreased by 10% of rated flow rate after 500 hours of reactor operation, a dip in activity is seen, which reaches to the value of 0.00138 micro Ci cm/sup -3/ then again it begins to rise and reaches saturation value of 0.00147 cm/sup 3//s. (author)

  14. Simulating carbon dioxide exchange rates of deciduous tree species: evidence for a general pattern in biochemical changes and water stress response.

    Science.gov (United States)

    Reynolds, Robert F; Bauerle, William L; Wang, Ying

    2009-09-01

    Deciduous trees have a seasonal carbon dioxide exchange pattern that is attributed to changes in leaf biochemical properties. However, it is not known if the pattern in leaf biochemical properties - maximum Rubisco carboxylation (V(cmax)) and electron transport (J(max)) - differ between species. This study explored whether a general pattern of changes in V(cmax), J(max), and a standardized soil moisture response accounted for carbon dioxide exchange of deciduous trees throughout the growing season. The model MAESTRA was used to examine V(cmax) and J(max) of leaves of five deciduous trees, Acer rubrum 'Summer Red', Betula nigra, Quercus nuttallii, Quercus phellos and Paulownia elongata, and their response to soil moisture. MAESTRA was parameterized using data from in situ measurements on organs. Linking the changes in biochemical properties of leaves to the whole tree, MAESTRA integrated the general pattern in V(cmax) and J(max) from gas exchange parameters of leaves with a standardized soil moisture response to describe carbon dioxide exchange throughout the growing season. The model estimates were tested against measurements made on the five species under both irrigated and water-stressed conditions. Measurements and modelling demonstrate that the seasonal pattern of biochemical activity in leaves and soil moisture response can be parameterized with straightforward general relationships. Over the course of the season, differences in carbon exchange between measured and modelled values were within 6-12 % under well-watered conditions and 2-25 % under water stress conditions. Hence, a generalized seasonal pattern in the leaf-level physiological change of V(cmax) and J(max), and a standardized response to soil moisture was sufficient to parameterize carbon dioxide exchange for large-scale evaluations. Simplification in parameterization of the seasonal pattern of leaf biochemical activity and soil moisture response of deciduous forest species is demonstrated. This

  15. Simulations of ultrasonic examination using focused beams properties

    International Nuclear Information System (INIS)

    Calmon, P.; Gondard, C.; Lobjois, D.

    1992-01-01

    A simulation software based on a simplified model has been developed by the C.E.A. in order to predict the results of ultrasonic examinations. The algorithm account for the response of a crack close to the outer surface of a block examined with a focusing probe. It is based on a model described in this paper. This model allows to explain the main features observed on the echodynamic curves. Comparisons between experimental and simulated results show a quite good agreement

  16. Fabrication of gadolinium hydroxide nanoparticles using ion-exchange resin and their MRI property

    Directory of Open Access Journals (Sweden)

    Y. Kobayashi

    2016-03-01

    Full Text Available This paper describes a method to fabricate gadolinium hydroxide (Gd(OH3 nanoparticles. An opaque solution was prepared by adding basic anion exchange resin (BAER to a Gd(NO33 aqueous solution at room temperature and aging the solution for 12–24 h; the solution became basic because of the exchange of H2O with OH−. The particles in the opaque solution have a needle structure, and their crystal structure was hexagonal Gd(OH3. Their longitudinal and lateral average particle sizes tend to increase in the ranges of 175.0–222.1 and 33.9–52.3 nm when the aging time increases from 12 to 24 h, respectively. The relaxivity value for T1-weighted imaging was 0.79 mM−1 s−1 for the solution that was prepared at the aging time of 18 h, which was ca. 20% of that for a commercial Gd complex contrast agent.

  17. Simulating carbon exchange using a regional atmospheric model coupled to an advanced land-surface model

    International Nuclear Information System (INIS)

    Ter Maat, H.W.; Hutjes, R.W.A.; Miglietta, F.; Gioli, B.; Bosveld, F.C.; Vermeulen, A.T.; Fritsch, H.

    2010-08-01

    This paper is a case study to investigate what the main controlling factors are that determine atmospheric carbon dioxide content for a region in the centre of The Netherlands. We use the Regional Atmospheric Modelling System (RAMS), coupled with a land surface scheme simulating carbon, heat and momentum fluxes (SWAPS-C), and including also submodels for urban and marine fluxes, which in principle should include the dominant mechanisms and should be able to capture the relevant dynamics of the system. To validate the model, observations are used that were taken during an intensive observational campaign in central Netherlands in summer 2002. These include flux-tower observations and aircraft observations of vertical profiles and spatial fluxes of various variables.

  18. Visualization of bed material movement in a simulated fluidized bed heat exchanger by neutron radiography

    International Nuclear Information System (INIS)

    Umekawa, Hisashi; Ozawa, Mamoru; Takenaka, Nobuyuki; Matsubayashi, Masahito

    1999-01-01

    The bulk movement of fluidized bed material was visualized by neutron radiography by introducing tracers into the bed materials. The simulated fluidized bed consisted of aluminum plates, and the bed material was sand of 99.7% SiO 2 (mean diameter: 0.218 mm, density: 2555 kg/m 3 ). Both materials were almost transparent to neutrons. Then the sand was colored by the contamination of the sand coated by CdSO 4 . Tracer particles of about 2 mm diameter were made by the B 4 C, bonded by the vinyl resin. The tracer was about ten times as large as the particle of fluidized bed material, but the traceability was enough to observe the bed-material bulk movement owing to the large effective viscosity of the fluidized bed. The visualized images indicated that the bubbles and/or wakes were important mechanism of the behavior of the fluidized bed movement

  19. 7 CFR 1782.12 - Sale or exchange of security property.

    Science.gov (United States)

    2010-01-01

    ... the full amount of the debt or the present fair market value as determined by an appraisal completed... advantage; (ii) To purchase or acquire property more suited to the borrower's needs, providing the Agency's...

  20. Molecular simulation studies on thermophysical properties with application to working fluids

    CERN Document Server

    Raabe, Gabriele

    2017-01-01

    This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.

  1. A two-region simulation model of vertical U-tube ground heat exchanger and its experimental verification

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Weibo; Liu, Guangyuan [School of Energy and Power Engineering, Yangzhou University, Yangzhou City (China); Shi, Mingheng; Chen, Zhenqian [School of Energy and Environment, Southeast University, Nanjing City (China)

    2009-10-15

    Heat transfer around vertical ground heat exchanger (GHE) is a common problem for the design and simulation of ground coupled heat pump (GCHP). In this paper, an updated two-region vertical U-tube GHE analytical model, which is fit for system dynamic simulation of GCHP, is proposed and developed. It divides the heat transfer region of GHE into two parts at the boundary of borehole wall, and the two regions are coupled by the temperature of borehole wall. Both steady and transient heat transfer method are used to analyze the heat transfer process inside and outside borehole, respectively. The transient borehole wall temperature is calculated for the soil region outside borehole by use of a variable heat flux cylindrical source model. As for the region inside borehole, considering the variation of fluid temperature along the borehole length and the heat interference between two adjacent legs of U-tube, a quasi-three dimensional steady-state heat transfer analytical model for the borehole is developed based on the element energy conservation. The implement process of the model used in the dynamic simulation of GCHPs is illuminated in detail and the application calculation example for it is also presented. The experimental validation on the model is performed in a solar-geothermal multifunctional heat pump experiment system with two vertical boreholes and each with a 30 m vertical 1 1/4 in nominal diameter HDPE single U-tube GHE, the results indicate that the calculated fluid outlet temperatures of GHE by the model are agreed well with the corresponding test data and the guess relative error is less than 6%. (author)

  2. Analytical framework for borehole heat exchanger (BHE) simulation influenced by horizontal groundwater flow and complex top boundary conditions

    Science.gov (United States)

    Rivera, Jaime; Blum, Philipp; Bayer, Peter

    2015-04-01

    Borehole heat exchangers (BHE) are the most widely used technologies for tapping low-enthalpy energy resources in the shallow subsurface. Analysis of these systems requires a proper simulation of the relevant processes controlling the transfer of heat between the BHE and the ground. Among the available simulation approaches, analytical methods are broadly accepted, especially when low computational costs and comprehensive analyses are demanded. Moreover, these methods constitute the benchmark solutions to evaluate the performance of more complex numerical models. Within the spectrum of existing (semi-)analytical models, those based on the superposition of problem-specific Green's functions are particularly appealing. Green's functions can be derived, for instance, for nodal or line sources with constant or transient strengths. In the same manner, functional forms can be obtained for scenarios with complex top boundary conditions whose temperature may vary in space and time. Other relevant processes, such as advective heat transport, mechanical dispersion and heat transfer through the unsaturated zone could be incorporated as well. A keystone of the methodology is that individual solutions can be added up invoking the superposition principle. This leads to a flexible and robust framework for studying the interaction of multiple processes on thermal plumes of BHEs. In this contribution, we present a new analytical framework and its verification via comparison with a numerical model. It simulates a BHE as a line source, and it integrates both horizontal groundwater flow and the effect of top boundary effects due to variable land use. All these effects may be implemented as spatially and temporally variable. For validation, the analytical framework is successfully applied to study cases where highly resolved temperature data is available.

  3. Cellular and Porous Materials Thermal Properties Simulation and Prediction

    CERN Document Server

    Öchsner, Andreas; de Lemos, Marcelo J S

    2008-01-01

    Providing the reader with a solid understanding of the fundamentals as well as an awareness of recent advances in properties and applications of cellular and porous materials, this handbook and ready reference covers all important analytical and numerical methods for characterizing and predicting thermal properties. In so doing it directly addresses the special characteristics of foam-like and hole-riddled materials, combining theoretical and experimental aspects for characterization purposes.

  4. Excess Properties of Aqueous Mixtures of Methanol: Simulation Versus Experiment

    Czech Academy of Sciences Publication Activity Database

    González-Salgado, D.; Nezbeda, Ivo

    2006-01-01

    Roč. 240, č. 2 (2006), s. 161-166 ISSN 0378-3812 R&D Projects: GA AV ČR(CZ) IAA4072303 Grant - others:BEMUSAC(XE) G1MA/CT/2002/04019 Institutional research plan: CEZ:AV0Z40720504 Keywords : aqueous mixtures * excess properties * partial molar properties Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.680, year: 2006

  5. Environmental applications of natural zeolitic materials based on their ion-exchange properties

    International Nuclear Information System (INIS)

    Colella, C.

    1998-01-01

    Natural zeolites, such as clinoptilolite, chabazite, phillipsite and mordenite, exhibit good selectivities for some water pollutants, e.g., Cs + , NH 4 + and Pb 2+ . Zeolite-rich tuffs may be therefore utilized for removing the above and other cations from wastewaters before discharge. Continuous processes with fixed beds are usually employed for water purification, such as those in service in the U.S.A for ammonium removal from municipal sewage. Direct action of the ion exchanger is needed when the pollutant must be removed from soil and trapped in the zeolite framework. Discontinuous processes (addition of zeolite to the waste solution) are also possible, provided the polluted zeolitic sludge is stabilized-solidified in a cement matrix matrix before disposal. Removal of radionuclides from nuclear power plant waters with natural zeolites is discussed

  6. Critical properties of unlimited gliding: Unexpected flocking behavior driven by the exchange of information

    Science.gov (United States)

    Bigus-Kwiatkowska, Marta; Fronczak, Agata; Fronczak, Piotr

    2018-03-01

    Inspired by albatrosses that use thermal lifts to fly across oceans we develop a simple model of gliders that serves us to study theoretical limitations of unlimited exploration of the Earth. Our studies, grounded in physical theory of continuous percolation and biased random walks, allow us to identify a variety of percolation transitions, which are understood as providing potentially unlimited movement through a space in a specified direction. We discover an unexpected phenomenon of self-organization of gliders in clusters, which resembles the flock organization of birds. This self-organization is intriguing, as it occurs thanks to exchange of information only and without any particular rules that could favor the clustering of the gliders (in contrast to the causes well known in literature, like, for example, attractive forces used in the Vicsek-type models or fitness functions used in evolutionary computation).

  7. Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

    Energy Technology Data Exchange (ETDEWEB)

    Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L. [Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001 (India); Heda, N. L. [Department of Pure and Applied Physics, University of Kota, Kota-324010 (India)

    2016-05-23

    Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.

  8. Material Exchange Property of Organo Lead Halide Perovskite with Hole-Transporting Materials

    Directory of Open Access Journals (Sweden)

    Seigo Ito

    2015-10-01

    Full Text Available Using X-ray diffraction (XRD, it was confirmed that the deposition of hole-transporting materials (HTM on a CH3NH3PbI3 perovskite layer changed the CH3NH3PbI3 perovskite crystal, which was due to the material exchanging phenomena between the CH3NH3PbI3 perovskite and HTM layers. The solvent for HTM also changed the perovskite crystal. In order to suppress the crystal change, doping by chloride ion, bromide ion and 5-aminovaleric acid was attempted. However, the doping was unable to stabilize the perovskite crystal against HTM deposition. It can be concluded that the CH3NH3PbI3 perovskite crystal is too soft and flexible to stabilize against HTM deposition.

  9. Development and mechanical properties of construction materials from lunar simulants

    Science.gov (United States)

    Desai, Chandra S.

    1990-01-01

    The development of construction materials such as concrete from lunar soils without the use of water requires a different methodology than that used for conventional terrestrial concrete. Currently, this research involves two aspects: (1) liquefaction of lunar simulants with various additives in a furnace so as to produce a construction material like an intermediate ceramic; and (2) cyclic loading of simulant with different initial vacuums and densities with respect to the theoretical maximum densities (TMD). In both cases, bending, triaxial compression, extension, and hydrostatic tests will be performed to define the stress-strain strength response of the resulting materials. In the case of the intermediate ceramic, bending and available multiaxial test devices will be used, while for the compacted case, tests will be performed directly in the new device. The tests will be performed by simulating in situ confining conditions. A preliminary review of high-purity metal is also conducted.

  10. Influence of chromosome territory morphology and nuclear distribution on exchange frequencies: comparison between experiment and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kreth, G.; Hase, J.V.; Finsterle, J.; Cremer, C. [Kirchhoff Institute for Physics, INF, Heidelber (Germany); Greulich, K. [German Cancer Research Center, INF, Heidelberg (Germany); Cremer, M. [Institute of Anthropology and Human Genetics, Muenchen (Germany)

    2003-07-01

    To explore the influence of chromosome territory morphology and the positioning of certain chromosomes in the nuclear volume on aberration frequencies, in the present study geometric computer models of all Chromosome Territories (CTs) in a human cell nucleus were used to investigate these constraints quantitatively. For this purpose a geometric representation of a CT in a given nuclear volume was approximated by a linear polymer chain of 500 nm sized spherical 1 Mbp domains connected by entropic spring potentials. The morphology aspect was investigated for the active and inactive X-chromosome of female cells. Assuming a statistical distribution of Xa, Xi and the autosomes a quite good agreement of virtually calculated translocation break frequencies with observed frequencies determined from Hiroshima A-bomb survivors was found. To regard in a first step the aspect of the experimentally observed different locations of certain chromosomes, a simulated gene density correlated distribution of modeled lymphocytes was realized. The respective calculated translocation frequencies were compared with fish experiments of irradiated lymphocyte cells. (author)

  11. Effects of synthesis conditions on ion exchange properties of α-zirconium phosphate for Eu and Am

    Energy Technology Data Exchange (ETDEWEB)

    Wiikinkoski, Elmo W.; Harjula, Risto O.; Lehto, Jukka K.; Koivula, Risto T. [Helsinki Univ. (Finland). Lab. of Radiochemistry; Kemell, Marianna L. [Helsinki Univ. (Finland). Lab. of Inorganic Chemistry

    2017-07-01

    Three zirconium phosphate products A, B and C, made through different synthesis routes, were investigated for their europium and americium ion exchange properties utilizing radiotracers {sup 152}Eu{sup 3+} and {sup 241}Am{sup 3+}. Aim of this investigation was to see how material properties change based on different synthesis, and how does the changes effect on trivalent Eu and Am uptake and affinities on the materials. Ultimate goal of an ongoing research is to create inorganic exchanger suitable for separation of trivalent actinides and lanthanides. Powder X-ray diffraction showed that all three products had same α-zirconium phosphate crystal structure. The P:Zr ratio determined by microscope X-ray microanalysis was also the same for all products: 2.43±0.05. However, infrared absorbance, material acidity, particle morphology, and Eu and Am distribution coefficients differed significantly between products. The intensities of the strong IR absorption at approximately 960 cm{sup -1}, attributed to vibrations of the orthophosphate group, were in descending order B>C>A. Material acidity showed the same descending order B>C>A. First acidity constants pK{sub a1} were 2.3 for product B, 3.1 for C and 3.5 for A. Unit cell volumes increased in the reverse order: BC>B for both Eu and Am. Separation factors, defined as K{sub D}(Eu): K{sub D}(Am), were from 4 to 41 for product A, from 5 to 15 for B, and from 3 to 7 for C. Selectivity coefficients (k{sub M/H}, M=Eu, Am) and sorption strength decreased along with increasing ZrP product acidity. Metal binding coefficients (k{sub M}) had high values, up to 10{sup 9}, especially in ZrP C and A, while the selectivity coefficients were low, 10{sup -5} to 10{sup -1}, because they relate to the third power of the low pK{sub a1}. It was observed that for ZrPs there are strong

  12. Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes

    Directory of Open Access Journals (Sweden)

    Nicola H. Perry

    2016-10-01

    Full Text Available Mixed conducting perovskite oxides and related structures serving as electrodes for electrochemical oxygen incorporation and evolution in solid oxide fuel and electrolysis cells, respectively, play a significant role in determining the cell efficiency and lifetime. Desired improvements in catalytic activity for rapid surface oxygen exchange, fast bulk transport (electronic and ionic, and thermo-chemo-mechanical stability of oxygen electrodes will require increased understanding of the impact of both bulk and surface chemistry on these properties. This review highlights selected work at the International Institute for Carbon-Neutral Energy Research (I2CNER, Kyushu University, set in the context of work in the broader community, aiming to characterize and understand relationships between bulk and surface composition and oxygen electrode performance. Insights into aspects of bulk point defect chemistry, electronic structure, crystal structure, and cation choice that impact carrier concentrations and mobilities, surface exchange kinetics, and chemical expansion coefficients are emerging. At the same time, an understanding of the relationship between bulk and surface chemistry is being developed that may assist design of electrodes with more robust surface chemistries, e.g., impurity tolerance or limited surface segregation. Ion scattering techniques (e.g., secondary ion mass spectrometry, SIMS, or low energy ion scattering spectroscopy, LEIS with high surface sensitivity and increasing lateral resolution are proving useful for measuring surface exchange kinetics, diffusivity, and corresponding outer monolayer chemistry of electrodes exposed to typical operating conditions. Beyond consideration of chemical composition, the use of strain and/or a high density of active interfaces also show promise for enhancing performance.

  13. Thermodynamic and Mechanical Properties of Epon 862 With Curing Agent Detda by Molecular Simulation

    National Research Council Canada - National Science Library

    Tack, Jeremy L

    2006-01-01

    Fully atomistic molecular dynamics (MD) simulations were used to predict the properties of EPON 862 cross-linked with curing agent DETDA, a potentially useful epoxy resin for future applications of nanocomposites...

  14. Molecular simulation of the thermophysical properties of N-functionalized alkylimidazoles.

    Science.gov (United States)

    Turner, C Heath; Cooper, Alex; Zhang, Zhongtao; Shannon, Matthew S; Bara, Jason E

    2012-06-07

    Molecular simulations are used to probe the thermophysical properties of a series of N-functionalized alkylimidazoles, ranging from N-methylimidazole to N-heptylimidazole. These compounds have been previously synthesized, and their solvation properties have been shown to be potentially useful for CO(2) capture from industrial sources. In this work, we use first-principles calculations to fit electrostatic charges to the molecular models, which are then used to perform a series of molecular dynamics simulations. Over a range of different temperatures, we benchmark the simulated densities and heat capacities against experimental measurements. Also, we predict the Henry's constants for CO(2) absorption and probe the solvents' structures using molecular simulation techniques, such as fractional free volume analysis and void distributions. We find that our simulations are able to closely reproduce the experimental benchmarks and add additional insight into the molecular structure of these fluids, with respect to their observed solvent properties.

  15. Infinitely dilute partial molar properties of proteins from computer simulation.

    Science.gov (United States)

    Ploetz, Elizabeth A; Smith, Paul E

    2014-11-13

    A detailed understanding of temperature and pressure effects on an infinitely dilute protein's conformational equilibrium requires knowledge of the corresponding infinitely dilute partial molar properties. Established molecular dynamics methodologies generally have not provided a way to calculate these properties without either a loss of thermodynamic rigor, the introduction of nonunique parameters, or a loss of information about which solute conformations specifically contributed to the output values. Here we implement a simple method that is thermodynamically rigorous and possesses none of the above disadvantages, and we report on the method's feasibility and computational demands. We calculate infinitely dilute partial molar properties for two proteins and attempt to distinguish the thermodynamic differences between a native and a denatured conformation of a designed miniprotein. We conclude that simple ensemble average properties can be calculated with very reasonable amounts of computational power. In contrast, properties corresponding to fluctuating quantities are computationally demanding to calculate precisely, although they can be obtained more easily by following the temperature and/or pressure dependence of the corresponding ensemble averages.

  16. The Atmospheric Chemistry and Canopy Exchange Simulation System (ACCESS: model description and application to a temperate deciduous forest canopy

    Directory of Open Access Journals (Sweden)

    R. D. Saylor

    2013-01-01

    Full Text Available Forest canopies are primary emission sources of biogenic volatile organic compounds (BVOCs and have the potential to significantly influence the formation and distribution of secondary organic aerosol (SOA mass. Biogenically-derived SOA formed as a result of emissions from the widespread forests across the globe may affect air quality in populated areas, degrade atmospheric visibility, and affect climate through direct and indirect forcings. In an effort to better understand the formation of SOA mass from forest emissions, a 1-D column model of the multiphase physical and chemical processes occurring within and just above a vegetative canopy is being developed. An initial, gas-phase-only version of this model, the Atmospheric Chemistry and Canopy Exchange Simulation System (ACCESS, includes processes accounting for the emission of BVOCs from the canopy, turbulent vertical transport within and above the canopy and throughout the height of the planetary boundary layer (PBL, near-explicit representation of chemical transformations, mixing with the background atmosphere and bi-directional exchange between the atmosphere and canopy and the atmosphere and forest floor. The model formulation of ACCESS is described in detail and results are presented for an initial application of the modeling system to Walker Branch Watershed, an isoprene-emission-dominated forest canopy in the southeastern United States which has been the focal point for previous chemical and micrometeorological studies. Model results of isoprene profiles and fluxes are found to be consistent with previous measurements made at the simulated site and with other measurements made in and above mixed deciduous forests in the southeastern United States. Sensitivity experiments are presented which explore how canopy concentrations and fluxes of gas-phase precursors of SOA are affected by background anthropogenic nitrogen oxides (NOx. Results from these experiments suggest that the

  17. Hydrothermal preparation of zeolite Li-A and ion exchange properties of Cs and Sr in salt waste

    International Nuclear Information System (INIS)

    Lee, S. H.; Kim, J. G.; Lee, J. H.; Kim, J. H.

    2005-01-01

    An advanced spent fuel management process that were based on Li reduction of the oxide spent fuel to a metallic form will generate a LiCl waste. Zeolite A has been reported as a promising immobilization medium for waste salt with CsCl and SrCl 2 . However, Sodium is accumulated as an ionic form (Na + -ion) in molten salt during ion exchange step between Na + -ion in zeolite A and Li + -ion in the molten salt. Therefore, zeolite Na-A need to be replaced by the Li-type zeolite for recycling the salt waste by removing the Cs and Sr ions. In this study, the hydrothermal preparation of zeolite Li-A was performed in 350ml pressure vessel by P. Norby method. The preparation characteristics of zeolite Li-A was investigated. And the ion exchange properties of Cs and Sr in molten LiCl salt were investigated under the condition of 923K using zeolite 4A and prepared zeolite Li-A

  18. Effect of Ligand Exchange on the Photoluminescence Properties of Cu-Doped Zn-In-Se Quantum Dots

    Science.gov (United States)

    Dong, Xiaofei; Xu, Jianping; Yang, Hui; Zhang, Xiaosong; Mo, Zhaojun; Shi, Shaobo; Li, Lan; Yin, Shougen

    2018-04-01

    The surface-bound ligands of a semiconductor nanocrystal can affect its electron transition behavior. We investigate the photoluminescence (PL) properties of Cu-doped Zn-In-Se quantum dots (QDs) through the exchange of oleylamine with 6-mercaptohexanol (MCH). Fourier transform infrared and 1H nuclear magnetic resonance spectroscopies, and mass spectrometry reveal that the short-chain MCH molecules are bound to the QD surface. The emission peaks remain unchanged after ligand exchange, and the PL quantum yield is reduced from 49% to 38%. The effects of particle size and defect type on the change in PL behavior upon ligand substitution are excluded through high-resolution transmission electron microscopy, UV-Vis absorption, and PL spectroscopies. The origin of the decreased PL intensity is associated with increased ligand density and the stronger ligand electron-donating abilities of MCH-capped QDs that induce an increase in the nonradiative transition probability. A lower PL quenching transition temperature is observed for MCH-capped QDs and is associated with increasing electron-acoustic phonon coupling due to the lower melting temperature of MCH.

  19. Fabrication of a superhydrophobic surface with fungus-cleaning properties on brazed aluminum for industrial application in heat exchangers

    Science.gov (United States)

    Lee, Jeong-Won; Hwang, Woonbong

    2018-06-01

    Extensive research has been carried out concerning the application of superhydrophobic coating in heat exchangers, but little is known about the application of this technique to brazed aluminum heat exchangers (BAHEs). In this work, we describe a new superhydrophobic coating method, which is suitable for BAHE use on an industrial scale. We first render the BAHE superhydrophobic by fabricating micro/nanostructures using solution dipping followed by fluorination. After the complete removal of the silicon residue, we verify using surface analysis that the BAHE surface is perfectly superhydrophobic. We also studied the fungus-cleaning properties of the superhydrophobic surface by growing fungus for 4 weeks in a moist environment on BAHE fins with and without superhydrophobic coating. We observed that, whereas the fungus grown on the untreated fins is extremely difficult to remove, the fungus on the fins with the superhydrophobic coating can be removed easily with only a modest amount of water. We also found that the coated BAHE fins exhibit excellent resistance to moisture. The superhydrophobic coating method that we propose is therefore expected to have a major impact in the heating, ventilating and air conditioning industry market.

  20. High ion-exchange properties of hybrid materials from X-type zeolite and ground glass powder

    Science.gov (United States)

    Taira, Nobuyuki; Yoshida, Kohei

    2017-10-01

    Zeolites are crystalline aluminosilicates with a homogeneous distribution of micropores with a superior cation-exchange capacity. Because they have especially excellent selective exchange properties, a considerable number of studies have been conducted on treating water containing radioisotopes using the zeolites. When using artificial zeolites, they have inferior sinterability; in addition, it is quite hard for them to remove from polluted liquid since these artificial zeolites are principally synthesized as a form of powder, which is a disadvantage. In this study, hybrid materials were prepared from X-type zeolite and waste glass powder. Their ion-removal effect and mechanical strength were investigated. The zeolite and waste glass were ground in an agate mortar in several ratios. 0.5 g of the mixture was pressure-molded into pellets having a diameter of 7 mm. These pellets were slowly heated at the speed of 240°C/h to 700°C and maintained at 700°C for 2 h. The removal rate of Sr2+ ions increased as the amount of X-type zeolite in the hybrid materials increased; the former increased up to 100% when the content of latter exceeded 50%. The mechanical strength increased by increasing the amount of glass in the hybrid materials. This is attributed to the fact that the glass powder acts as a binder that improves the densification and consequently the mechanical strength of the hybrid materials.

  1. Elastic Property Simulation of Nano-particle Reinforced Composites

    Directory of Open Access Journals (Sweden)

    He Jiawei

    2016-01-01

    Full Text Available A series of numerical micro-mechanical models for two kinds of particle (cylindrical and discal particle reinforced composites are developed to investigate the effect of microstructural parameters on the elastic properties of composites. The effects of both the degree of particle clustering and particle’s shape on the elastic mechanical properties of composites are investigated. In addition, single particle unit cell approximation is good enough for the analysis of the effect of averaged parameters when only linear elastic response is considered without considering the particle clustering in particle-reinforced composites.

  2. Effect of ingredients in waste water on property of ion exchange resin for uranium-contained waste water treatment

    International Nuclear Information System (INIS)

    Ren Junshu; Mu Tao; Zhang Wei; Yang Shengya

    2008-01-01

    The effect of ingredients in waste water on the property of ion exchange resin for uranium-contained waste water treatment was studied by the method of static ad- sorption combined with dynamic experiment. The experimental result shows that the efficiency or breackthrough volume of resin is reduced if there are other general anions, triethanolamine and oil in the solution. When the concentrations of CO 3 2- , HCO 3 - , SO 3 2- , Cl - in the solution are more than 0.24, 0.28, 0.23 and 0.09 mol/L, respectively, the concentrations of uranium in the outlet waste water will exceed 20 μg/L. The maximal allowable concentration of triethanolamine through the resin is no more than 250 mg/L. When the content of oil in the resin exceeds 1%(by quality), the breackthrough volume reduces by 16%, and when it exceeds 11%, the breackthrough volume almost loses at all. (authors)

  3. Atomistic simulation of the structural and elastic properties of ...

    Indian Academy of Sciences (India)

    experimental data and previous theoretical results, showing no phase transition ... and theoretical [2,9–11] studies have been dedicated to deter- ..... [33] introduced a simple relationship that empirically links the plastic properties of materials with their elastic moduli. The shear modulus G represents the resistance to plastic.

  4. Dielectric properties of proteins from simulations: tools and techniques

    Science.gov (United States)

    Simonson, Thomas; Perahia, David

    1995-09-01

    Tools and techniques to analyze the dielectric properties of proteins are described. Microscopic dielectric properties are determined by a susceptibility tensor of order 3 n, where n is the number of protein atoms. For perturbing charges not too close to the protein, the dielectric relaxation free energy is directly related to the dipole-dipole correlation matrix of the unperturbed protein, or equivalently to the covariance matrix of its atomic displacements. These are straightforward to obtain from existing molecular dynamics packages such as CHARMM or X- PLOR. Macroscopic dielectric properties can be derived from the dipolar fluctuations of the protein, by idealizing the protein as one or more spherical media. The dipolar fluctuations are again directly related to the covariance matrix of the atomic displacements. An interesting consequence is that the quasiharmonic approximation, which by definition exactly reproduces this covariance matrix, gives the protein dielectric constant exactly. Finally a technique is reviewed to obtain normal or quasinormal modes of vibration of symmetric protein assemblies. Using elementary group theory, and eliminating the high-frequency modes of vibration of each monomer, the limiting step in terms of memory and computation is finding the normal modes of a single monomer, with the other monomers held fixed. This technique was used to study the dielectric properties of the Tobacco Mosaic Virus protein disk.

  5. Theoretical and Numerical Properties of a Gyrokinetic Plasma: Issues Related to Transport Time Scale Simulation

    International Nuclear Information System (INIS)

    Lee, W.W.

    2003-01-01

    Particle simulation has played an important role for the recent investigations on turbulence in magnetically confined plasmas. In this paper, theoretical and numerical properties of a gyrokinetic plasma as well as its relationship with magnetohydrodynamics (MHD) are discussed with the ultimate aim of simulating microturbulence in transport time scale using massively parallel computers

  6. Hydraulic properties of rice and the response of gas exchange to water stress.

    Science.gov (United States)

    Stiller, Volker; Lafitte, H Renee; Sperry, John S

    2003-07-01

    We investigated the role of xylem cavitation, plant hydraulic conductance, and root pressure in the response of rice (Oryza sativa) gas exchange to water stress. In the field (Philippines), the percentage loss of xylem conductivity (PLC) from cavitation exceeded 60% in leaves even in watered controls. The PLC versus leaf water potential relationship indicated diurnal refilling of cavitated xylem. The leaf water potential causing 50 PLC (P(50)) was -1.6 MPa and did not differ between upland versus lowland rice varieties. Greenhouse-grown varieties (Utah) were more resistant to cavitation with a 50 PLC of -1.9 MPa but also showed no difference between varieties. Six-day droughts caused concomitant reductions in leaf-specific photosynthetic rate, leaf diffusive conductance, and soil-leaf hydraulic conductance that were associated with cavitation-inducing water potentials and the disappearance of nightly root pressure. The return of root pressure after drought was associated with the complete recovery of leaf diffusive conductance, leaf-specific photosynthetic rate, and soil-leaf hydraulic conductance. Root pressure after the 6-d drought (61.2 +/- 8.8 kPa) was stimulated 7-fold compared with well-watered plants before drought (8.5 +/- 3.8 kPa). The results indicate: (a) that xylem cavitation plays a major role in the reduction of plant hydraulic conductance during drought, and (b) that rice can readily reverse cavitation, possibly aided by nocturnal root pressure.

  7. The properties of anion-exchange resines in mixtures of organic solvents and water

    International Nuclear Information System (INIS)

    Naveh, J.

    1978-02-01

    The behaviour of anion-exchange resins in water and mixtures of organic solvents and water was studied with special reference to the swelling of the polymer and to the density and enthalpy changes accompanying the swelling. A linear dependence was found between the swelling of dry resin and 1/X (X being the nominal cross-linking percent of the polymer). This dependence is interpreted theoretically. The nominal cross-linking percent,defined by the quantity ratio of the components, is corrected for real cross-linking percent. For the swelling of the resin in dilute aqueous alcohols, a preference for the alcohol was found which is enhanced as the molecular weight of the alcohol increases. Moreover, for certain mole fractions, the preference of the perchlorate form of the resin is greater than that of the chloride form. The temperature dependence of the swelling was measured and the invasion of an electrolyte (LiCl), dissolved in the aqueous-organic phase, into the resine phase was determined. Contrary to what usually happens in pure aqueous phase, where the electrolyte is rejected in accordance with the Donnan law, an almost total invasion of the electrolyte into the resin phase occurs. (author)

  8. Influence of the type of oxidant on anion exchange properties of fibrous Cladophora cellulose/polypyrrole composites.

    Science.gov (United States)

    Razaq, Aamir; Mihranyan, Albert; Welch, Ken; Nyholm, Leif; Strømme, Maria

    2009-01-15

    The electrochemically controlled anion absorption properties of a novel large surface area composite paper material composed of polypyrrole (PPy) and cellulose derived from Cladophora sp. algae, synthesized with two oxidizing agents, iron(III) chloride and phosphomolybdic acid (PMo), were analyzed in four different electrolytes containing anions (i.e., chloride, aspartate, glutamate, and p-toluenesulfonate) of varying size.The composites were characterized with scanning and transmission electron microscopy, N2 gas adsorption,and conductivity measurements. The potential-controlled ion exchange properties of the materials were studied by cyclic voltammetry and chronoamperometry at varying potentials. The surface area and conductivity of the iron(III) chloride synthesized sample were 58.8 m2/g and 0.65 S/cm, respectively, while the corresponding values for the PMo synthesized sample were 31.3 m2/g and 0.12 S/cm. The number of absorbed ions per sample mass was found to be larger for the iron(III) chloride synthesized sample than for the PMo synthesized one in all four electrolytes. Although the largest extraction yields were obtained in the presence of the smallest anion (i.e., chloride) for both samples, the relative degree of extraction for the largest ions (i.e., glutamate and p-toluenesulfonate) was higher for the PMo sample. This clearly shows that it is possible to increase the extraction yield of large anions by carrying out the PPy polymerization in the presence of large anions. The results likewise show that high ion exchange capacities, as well as extraction and desorption rates, can be obtained for large anions with high surface area composites coated with relatively thin layers of PPy.

  9. Gyrokinetic Simulation of Global Turbulent Transport Properties in Tokamak Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Wang, W.X.; Lin, Z.; Tang, W.M.; Lee, W.W.; Ethier, S.; Lewandowski, J.L.V.; Rewoldt, G.; Hahm, T.S.; Manickam, J.

    2006-01-01

    A general geometry gyro-kinetic model for particle simulation of plasma turbulence in tokamak experiments is described. It incorporates the comprehensive influence of noncircular cross section, realistic plasma profiles, plasma rotation, neoclassical (equilibrium) electric fields, and Coulomb collisions. An interesting result of global turbulence development in a shaped tokamak plasma is presented with regard to nonlinear turbulence spreading into the linearly stable region. The mutual interaction between turbulence and zonal flows in collisionless plasmas is studied with a focus on identifying possible nonlinear saturation mechanisms for zonal flows. A bursting temporal behavior with a period longer than the geodesic acoustic oscillation period is observed even in a collisionless system. Our simulation results suggest that the zonal flows can drive turbulence. However, this process is too weak to be an effective zonal flow saturation mechanism.

  10. Properties of galaxies reproduced by a hydrodynamic simulation

    Science.gov (United States)

    Vogelsberger, M.; Genel, S.; Springel, V.; Torrey, P.; Sijacki, D.; Xu, D.; Snyder, G.; Bird, S.; Nelson, D.; Hernquist, L.

    2014-05-01

    Previous simulations of the growth of cosmic structures have broadly reproduced the `cosmic web' of galaxies that we see in the Universe, but failed to create a mixed population of elliptical and spiral galaxies, because of numerical inaccuracies and incomplete physical models. Moreover, they were unable to track the small-scale evolution of gas and stars to the present epoch within a representative portion of the Universe. Here we report a simulation that starts 12 million years after the Big Bang, and traces 13 billion years of cosmic evolution with 12 billion resolution elements in a cube of 106.5 megaparsecs a side. It yields a reasonable population of ellipticals and spirals, reproduces the observed distribution of galaxies in clusters and characteristics of hydrogen on large scales, and at the same time matches the `metal' and hydrogen content of galaxies on small scales.

  11. Molecular dynamics simulation of nanocrystalline nickel: structure and mechanical properties

    Energy Technology Data Exchange (ETDEWEB)

    Swygenhoven, H. van [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Caro, A. [Comision Nacional de Energia Atomica, San Carlos de Bariloche (Argentina). Centro Atomico Bariloche

    1997-09-01

    Molecular dynamics computer simulations of low temperature elastic and plastic deformation of Ni nanophase samples (3-7 nm) are performed. The samples are polycrystals nucleated from different seeds, with random locations and orientations. Bulk and Young`s modulus, onset of plastic deformation and mechanism responsible for the plastic behaviour are studied and compared with the behaviour of coarse grained samples. (author) 1 fig., 3 refs.

  12. Molecular dynamics simulation of nanocrystalline nickel: structure and mechanical properties

    International Nuclear Information System (INIS)

    Swygenhoven, H. van; Caro, A.

    1997-01-01

    Molecular dynamics computer simulations of low temperature elastic and plastic deformation of Ni nanophase samples (3-7 nm) are performed. The samples are polycrystals nucleated from different seeds, with random locations and orientations. Bulk and Young's modulus, onset of plastic deformation and mechanism responsible for the plastic behaviour are studied and compared with the behaviour of coarse grained samples. (author) 1 fig., 3 refs

  13. Computer simulation of kinetic properties of plasmas. Final report

    International Nuclear Information System (INIS)

    Denavit, J.

    1982-08-01

    The research was directed toward the development and testing of new numerical methods for particle and hybrid simulation of plasmas, and their application to physical problems of current significance to Magnetic Fusion Energy. This project will terminate on August 31, 1982 and this Final Report describes: (1) the research accomplished since the last renewal on October 1, 1981; and (2) a perspective of the work done since the beginning of the project in February 1972

  14. Numerical simulations of carbon monoxide poisoning in high temperature proton exchange membrane fuel cells with various flow channel designs

    International Nuclear Information System (INIS)

    Jiao, Kui; Zhou, Yibo; Du, Qing; Yin, Yan; Yu, Shuhai; Li, Xianguo

    2013-01-01

    Highlights: ► Simulations of CO poisoning in HT-PEMFC with different flow channels are conducted. ► Parallel and serpentine designs result in least and most CO effects, respectively. ► General CO distributions in CLs are similar with different flow channel designs. - Abstract: The performance of high temperature proton exchange membrane fuel cell (HT-PEMFC) is significantly affected by the carbon monoxide (CO) in hydrogen fuel, and the flow channel design may influence the CO poisoning characteristics by changing the reactant flow. In this study, three-dimensional non-isothermal simulations are carried out to investigate the comprehensive flow channel design and CO poisoning effects on the performance of HT-PEMFCs. The numerical results show that when pure hydrogen is supplied, the interdigitated design produces the highest power output, the power output with serpentine design is higher than the two parallel designs, and the parallel-Z and parallel-U designs have similar power outputs. The performance degradation caused by CO poisoning is the least significant with parallel flow channel design, but the most significant with serpentine and interdigitated designs because the cross flow through the electrode is stronger. At low cell voltages (high current densities), the highest power outputs are with interdigitated and parallel flow channel designs at low and high CO fractions in the supplied hydrogen, respectively. The general distributions of absorbed hydrogen and CO coverage fractions in anode catalyst layer (CL) are similar for the different flow channel designs. The hydrogen coverage fraction is higher under the channel than under the land, and is also higher on the gas diffusion layer (GDL) side than on the membrane side; and the CO coverage distribution is opposite to the hydrogen coverage distribution

  15. Exchange interactions and magnetic properties of hexagonal rare-earth-cobalt compounds

    Science.gov (United States)

    Burzo, E.

    2018-03-01

    The magnetic properties of some GdxY1-xCo4A compounds with A = Co, Si or B are analysed including the pressure effects. Isomorphous structure transitions, parallelly with changes of cobalt moments from high spin states to low spin states, were shown as pressure increases. The magnetic data, obtained from band structures, were compared with those predicted by the mean field model.

  16. Some experimental considerations regarding ion beam simulation of neutron irradiation for mechanical property measurements

    International Nuclear Information System (INIS)

    Styris, D.L.; Jones, R.H.; Harling, O.K.; Kulcinski, G.L.; Marshall, R.P.

    1975-01-01

    A preliminary assessment of the requirements for mechanical property data related to CTR materials is given. The status of ion simulation for mechanical property measurements is described. A damage analysis and calculations for light ions are presented along with sample size, heating and cooling, and surface considerations

  17. Thermal and physical property determination for IONSIV/256 IE-911 crystalline silicotitanate and Savannah River Site waste simulant solutions

    International Nuclear Information System (INIS)

    Canada, C.C.

    1999-01-01

    This document describes physical and thermophysical property determinations that were made in order to resolve questions associated with the decontamination of Savannah River Site waste streams using ion exchange on crystalline silicotitanate

  18. Numerical Simulation of Effective Properties of 3D Piezoelectric Composites

    Directory of Open Access Journals (Sweden)

    Ri-Song Qin

    2014-01-01

    Full Text Available The prediction of the overall effective properties of fibre-reinforced piezocomposites has drawn much interest from investigators recently. In this work, an algorithm used in two-dimensional (2D analysis for calculating transversely isotropic material properties is developed. Since the finite element (FE meshing patterns on the opposite areas are the same, constraint equations can be applied directly to generate appropriate load. The numerical results derived using this model have found a good agreement with those in the literature. The 2D algorithm is then modified and improved in such a way that it is valid for three-dimensional (3D analysis in the case of random distributed shorts and inclusions. Linear interpolation of displacement field is employed to establish constraint equations of nodal displacements between two adjacent elements.

  19. Estimation of Physical Properties for Hydrogen Isotopes Using Aspen Plus Simulator

    International Nuclear Information System (INIS)

    Cho, Jung Ho; Yun, Sei Hun; Cho, Seung Yon; Chang, Min Ho; Kang, Hyun Goo; Jung, Ki Jung; Kim, Dong Min

    2009-01-01

    Hydrogen isotopes are H 2 , HD, D 2 , H 2 , HD, D 2 , HT, DT and T 2 . Among the hydrogen isotopes, the physical properties of H2, HD and D+2 are included in the Aspen Plus, however HT, D T and T 2 are not included. In this study, various thermodynamic properties were estimated for six components of isotopes by use of the fixed properties and temperature-dependent properties. To estimate thermodynamic properties, Soave modified Redlich-Kwong equation of state and Aspenplus simulator was used. The results were verified and compared with by PRO/II with PROVISION of Invensys

  20. Platinum group metal nitrides and carbides: synthesis, properties and simulation

    International Nuclear Information System (INIS)

    Ivanovskii, Alexander L

    2009-01-01

    Experimental and theoretical data on new compounds, nitrides and carbides of the platinum group 4d and 5d metals (ruthenium, rhodium, palladium, osmium, iridium, platinum), published over the past five years are summarized. The extreme mechanical properties of platinoid nitrides and carbides, i.e., their high strength and low compressibility, are noted. The prospects of further studies and the scope of application of these compounds are discussed.

  1. Combined low temperature-high light effects on gas exchange properties of jojoba leaves.

    Science.gov (United States)

    Loreto, F; Bongi, G

    1989-12-01

    Jojoba (Simmondsia chinensis [Link] Schneider) is an important crop in desert climates. A relatively high frequency of periods of chilling and high photon flux density (PFD) in this environment makes photoinhibition likely, resulting in a reduction of assimilation capacity in overwintering leaves. This could explain the low net photosynthesis found in shoots from the field (4-6 micromoles per square meter per second) when compared to greenhouse grown plants (12-15 micromoles per square meter per second). The responses of photosynthesis and stomatal conductance to changes in absorbed PFD and in substomatal partial pressure of CO(2) were measured on jojoba leaves recovering from chilling temperature (4 degrees C) in high or low PFD. No measurable gas exchange was found immediately after chilling in either high or low PFD. For leaves chilled in low PFD, the original quantum yield was restored after 24 hours. The time course of recovery from chilling in high PFD was much longer. Quantum yield recovered to 60% of its original value in 72 hours but failed to recover fully after 1 week. Measurements of PSII chlorophyll fluorescence at 77 K showed that the reduced quantum yield was caused by photoinhibition. The ratio of variable to maximal fluorescence fell from a control level of 0.82 to 0.41 after the photoinhibitory treatment and recovery was slow. We also found a large increase in net assimilation rate and little closure of stomata as CO(2) was increased from ambient partial pressure of 35 to 85 pascals. For plants grown in full light, the increase in net assimilation rate was 100%. The photosynthetic response at high CO(2) concentration may constitute an ecological advantage of jojoba as a crop in the future.

  2. Combined Low Temperature-High Light Effects on Gas Exchange Properties of Jojoba Leaves 1

    Science.gov (United States)

    Loreto, Francesco; Bongi, Guido

    1989-01-01

    Jojoba (Simmondsia chinensis [Link] Schneider) is an important crop in desert climates. A relatively high frequency of periods of chilling and high photon flux density (PFD) in this environment makes photoinhibition likely, resulting in a reduction of assimilation capacity in overwintering leaves. This could explain the low net photosynthesis found in shoots from the field (4-6 micromoles per square meter per second) when compared to greenhouse grown plants (12-15 micromoles per square meter per second). The responses of photosynthesis and stomatal conductance to changes in absorbed PFD and in substomatal partial pressure of CO2 were measured on jojoba leaves recovering from chilling temperature (4°C) in high or low PFD. No measurable gas exchange was found immediately after chilling in either high or low PFD. For leaves chilled in low PFD, the original quantum yield was restored after 24 hours. The time course of recovery from chilling in high PFD was much longer. Quantum yield recovered to 60% of its original value in 72 hours but failed to recover fully after 1 week. Measurements of PSII chlorophyll fluorescence at 77 K showed that the reduced quantum yield was caused by photoinhibition. The ratio of variable to maximal fluorescence fell from a control level of 0.82 to 0.41 after the photoinhibitory treatment and recovery was slow. We also found a large increase in net assimilation rate and little closure of stomata as CO2 was increased from ambient partial pressure of 35 to 85 pascals. For plants grown in full light, the increase in net assimilation rate was 100%. The photosynthetic response at high CO2 concentration may constitute an ecological advantage of jojoba as a crop in the future. PMID:16667220

  3. CFD Simulation and Experimental Analyses of a Copper Wire Woven Heat Exchanger Design to Improve Heat Transfer and Reduce the Size of Adsorption Beds

    Directory of Open Access Journals (Sweden)

    John White

    2016-02-01

    Full Text Available The chief objective of this study is the proposal design and CFD simulation of a new compacted copper wire woven fin heat exchanger and silica gel adsorbent bed used as part of an adsorption refrigeration system. This type of heat exchanger design has a large surface area because of the wire woven fin design. It is estimated that this will help improve the coefficient of performance (COP of the adsorption phase and increase the heat transfer in this system arrangement. To study the heat transfer between the fins and porous adsorbent reactor bed, two experiments were carried out and matched to computational fluid dynamics (CFD results.

  4. IMPACT OF IRRADIATION AND THERMAL AGING ON DWPF SIMULATED SLUDGE PROPERTIES

    International Nuclear Information System (INIS)

    Eibling, R; Michael Stone, M

    2006-01-01

    The research and development programs in support of the Defense Waste Processing Facility (DWPF) and other high-level waste vitrification processes require the use of both nonradioactive waste simulants and actual waste samples. While actual waste samples are the ideal materials to study, acquiring large quantities of actual waste is difficult and expensive. Tests utilizing actual high-level waste require the use of expensive shielded cells facilities to provide sufficient shielding for the researchers. Nonradioactive waste simulants have been used for laboratory testing, pilot-scale testing and full-scale integrated facility testing. These waste simulants were designed to reproduce the chemical and, if possible, the physical properties of the actual high-level waste. This technical report documents a study on the impact of irradiating a Sludge Batch 3 (SB3) simulant and of additional tests on aging a SB3 simulant by additional thermal processing. Prior simulant development studies examined methods of producing sludge and supernate simulants and processes that could be used to alter the physical properties of the simulant to more accurately mimic the properties of actual waste. Development of a precipitated sludge simulant for the River Protection Project (RPP) demonstrated that the application of heat for a period of time could significantly alter the rheology of the sludge simulant. The RPP precipitated simulant used distillation to concentrate the sludge solids and produced a reduction in sludge yield stress of up to 80% compared to the initial sludge properties. Observations at that time suggested that a substantial fraction of the iron hydroxide had converted to the oxide during the distillation. DWPF sludge simulant studies showed a much smaller reduction in yield stress (∼10%), demonstrated the impact of shear on particle size, and showed that smaller particle sizes yielded higher yield stress products. The current study documented in this report focuses

  5. Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulation.

    Science.gov (United States)

    Sidler, Dominik; Schwaninger, Arthur; Riniker, Sereina

    2016-10-21

    In molecular dynamics (MD) simulations, free-energy differences are often calculated using free energy perturbation or thermodynamic integration (TI) methods. However, both techniques are only suited to calculate free-energy differences between two end states. Enveloping distribution sampling (EDS) presents an attractive alternative that allows to calculate multiple free-energy differences in a single simulation. In EDS, a reference state is simulated which "envelopes" the end states. The challenge of this methodology is the determination of optimal reference-state parameters to ensure equal sampling of all end states. Currently, the automatic determination of the reference-state parameters for multiple end states is an unsolved issue that limits the application of the methodology. To resolve this, we have generalised the replica-exchange EDS (RE-EDS) approach, introduced by Lee et al. [J. Chem. Theory Comput. 10, 2738 (2014)] for constant-pH MD simulations. By exchanging configurations between replicas with different reference-state parameters, the complexity of the parameter-choice problem can be substantially reduced. A new robust scheme to estimate the reference-state parameters from a short initial RE-EDS simulation with default parameters was developed, which allowed the calculation of 36 free-energy differences between nine small-molecule inhibitors of phenylethanolamine N-methyltransferase from a single simulation. The resulting free-energy differences were in excellent agreement with values obtained previously by TI and two-state EDS simulations.

  6. A Method to Simulate the Observed Surface Properties of Proton Irradiated Silicon Strip Sensors

    CERN Document Server

    Peltola, Timo Hannu Tapani

    2014-01-01

    A defect model of Synopsys Sentaurus TCAD simulation package for the bulk properties of proton irradiated devices has been producing simulations closely matching to measurements of silicon strip detectors. However, the model does not provide the expected behavior due to the fluence increased surface damage. The solution requires an approach that does not affect the accurate bulk properties produced by the proton model, but only adds to it the required radiation induced properties close to the surface. These include the observed position dependency of the strip detector's...

  7. Methodological framework for economical and controllable design of heat exchanger networks: Steady-state analysis, dynamic simulation, and optimization

    International Nuclear Information System (INIS)

    Masoud, Ibrahim T.; Abdel-Jabbar, Nabil; Qasim, Muhammad; Chebbi, Rachid

    2016-01-01

    Highlights: • HEN total annualized cost, heat recovery, and controllability are considered in the framework. • Steady-state and dynamic simulations are performed. • Effect of bypass on total annualized cost and controllability is reported. • Optimum bypass fractions are found from closed and open-loop efforts. - Abstract: The problem of interaction between economic design and control system design of heat exchanger networks (HENs) is addressed in this work. The controllability issues are incorporated in the classical design of HENs. A new methodological framework is proposed to account for both economics and controllability of HENs. Two classical design methods are employed, namely, Pinch and superstructure designs. Controllability measures such as relative gain array (RGA) and singular value decomposition (SVD) are used. The proposed framework also presents a bypass placement strategy for optimal control of the designed network. A case study is used to test the applicability of the framework and to assess both economics and controllability. The results indicate that the superstructure design is more economical and controllable compared to the Pinch design. The controllability of the designed HEN is evaluated using Aspen-HYSYS closed-loop dynamic simulator. In addition, a sensitivity analysis is performed to study the effect of bypass fractions on the total annualized cost and controllability of the designed HEN. The analysis shows that increasing any bypass fraction increases the total annualized cost. However, the trend with the total annualized cost was not observed with respect to the control effort manifested by minimizing the integral of the squared errors (ISE) between the controlled stream temperatures and their targets (set-points). An optimal ISE point is found at a certain bypass fraction, which does not correspond to the minimal total annualized cost. The bypass fractions are validated via open-loop simulation and the additional cooling and

  8. Input and output for surgical simulation: devices to measure tissue properties in vivo and a haptic interface for laparoscopy simulators.

    Science.gov (United States)

    Ottensmeyer, M P; Ben-Ur, E; Salisbury, J K

    2000-01-01

    Current efforts in surgical simulation very often focus on creating realistic graphical feedback, but neglect some or all tactile and force (haptic) feedback that a surgeon would normally receive. Simulations that do include haptic feedback do not typically use real tissue compliance properties, favoring estimates and user feedback to determine realism. When tissue compliance data are used, there are virtually no in vivo property measurements to draw upon. Together with the Center for Innovative Minimally Invasive Therapy at the Massachusetts General Hospital, the Haptics Group is developing tools to introduce more comprehensive haptic feedback in laparoscopy simulators and to provide biological tissue material property data for our software simulation. The platform for providing haptic feedback is a PHANToM Haptic Interface, produced by SensAble Technologies, Inc. Our devices supplement the PHANToM to provide for grasping and optionally, for the roll axis of the tool. Together with feedback from the PHANToM, which provides the pitch, yaw and thrust axes of a typical laparoscopy tool, we can recreate all of the haptic sensations experienced during laparoscopy. The devices integrate real laparoscopy toolhandles and a compliant torso model to complete the set of visual and tactile sensations. Biological tissues are known to exhibit non-linear mechanical properties, and change their properties dramatically when removed from a living organism. To measure the properties in vivo, two devices are being developed. The first is a small displacement, 1-D indenter. It will measure the linear tissue compliance (stiffness and damping) over a wide range of frequencies. These data will be used as inputs to a finite element or other model. The second device will be able to deflect tissues in 3-D over a larger range, so that the non-linearities due to changes in the tissue geometry will be measured. This will allow us to validate the performance of the model on large tissue

  9. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa

    2013-08-20

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.

  10. Mimicking the cell membrane: bio-inspired simultaneous functions with monovalent anion selectivity and antifouling properties of anion exchange membrane

    Science.gov (United States)

    Zhao, Yan; Liu, Huimin; Tang, Kaini; Jin, Yali; Pan, Jiefeng; der Bruggen, Bart Van; Shen, Jiangnan; Gao, Congjie

    2016-11-01

    A new bio-inspired method was applied in this study to simultaneously improve the monovalent anion selectivity and antifouling properties of anion exchange membranes (AEMs). Three-layer architecture was developed by deposition of polydopamine (PDA) and electro-deposition of N-O-sulfonic acid benzyl chitosan (NSBC). The innermost and outermost layers were PDA with different deposition time. The middle layer was prepared by NSBC. Fourier transform infrared spectroscopy and scanning electron microscopy confirmed that PDA and NSBC were successfully modified on the surfaces of AEMs. The contact angle of the membranes indicated an improved hydrophilicity of the modified membranes. A series of electrodialysis experiments in which Cl-/SO42- separation was studied, demonstrating the monovalent anion selectivity of the samples. The Cl-/SO42- permselectivity of the modified membranes can reach up to 2.20, higher than that of the commercial membrane (only 0.78) during 90 minutes in electrodialysis (ED). The increase value of the resistance of the membranes was also measured to evaluate the antifouling properties. Sodium dodecyl benzene sulfonate (SDBS) was used as the fouling material in the ED process and the membrane area resistance of modified membrane increase value of was only 0.08 Ωcm2 30 minutes later.

  11. Mimicking the cell membrane: bio-inspired simultaneous functions with monovalent anion selectivity and antifouling properties of anion exchange membrane

    Science.gov (United States)

    Zhao, Yan; Liu, Huimin; Tang, Kaini; Jin, Yali; Pan, Jiefeng; der Bruggen, Bart Van; Shen, Jiangnan; Gao, Congjie

    2016-01-01

    A new bio-inspired method was applied in this study to simultaneously improve the monovalent anion selectivity and antifouling properties of anion exchange membranes (AEMs). Three-layer architecture was developed by deposition of polydopamine (PDA) and electro-deposition of N-O-sulfonic acid benzyl chitosan (NSBC). The innermost and outermost layers were PDA with different deposition time. The middle layer was prepared by NSBC. Fourier transform infrared spectroscopy and scanning electron microscopy confirmed that PDA and NSBC were successfully modified on the surfaces of AEMs. The contact angle of the membranes indicated an improved hydrophilicity of the modified membranes. A series of electrodialysis experiments in which Cl−/SO42− separation was studied, demonstrating the monovalent anion selectivity of the samples. The Cl−/SO42− permselectivity of the modified membranes can reach up to 2.20, higher than that of the commercial membrane (only 0.78) during 90 minutes in electrodialysis (ED). The increase value of the resistance of the membranes was also measured to evaluate the antifouling properties. Sodium dodecyl benzene sulfonate (SDBS) was used as the fouling material in the ED process and the membrane area resistance of modified membrane increase value of was only 0.08 Ωcm2 30 minutes later. PMID:27853255

  12. Synthesis and Optical Properties of Thiol Functionalized CdSe/ZnS (Core/Shell Quantum Dots by Ligand Exchange

    Directory of Open Access Journals (Sweden)

    Huaping Zhu

    2014-01-01

    Full Text Available The colloidal photoluminescent quantum dots (QDs of CdSe (core and CdSe/ZnS (core/shell were synthesized at different temperatures with different growth periods. Optical properties (i.e., UV/Vis spectra and photoluminescent emission spectra of the resulting QDs were investigated. The shell-protected CdSe/ZnS QDs exhibited higher photoluminescent (PL efficiency and stability than their corresponding CdSe core QDs. Ligand exchange with various thiol molecules was performed to replace the initial surface passivation ligands, that is, trioctylphosphine oxide (TOPO and trioctylphosphine (TOP, and the optical properties of the surface-modified QDs were studied. The thiol ligand molecules in this study included 1,4-benzenedimethanethiol, 1,16-hexadecanedithiol, 1,11-undecanedithiol, biphenyl-4,4′-dithiol, 11-mercapto-1-undecanol, and 1,8-octanedithiol. After the thiol functionalization, the CdSe/ZnS QDs exhibited significantly enhanced PL efficiency and storage stability. Besides surface passivation effect, such enhanced performance of thiol-functionalized QDs could be due to cross-linked assembly formation of dimer/trimer clusters, in which QDs are linked by dithiol molecules. Furthermore, effects of ligand concentration, type of ligand, and heating on the thiol stabilization of QDs were also discussed.

  13. Virtual Property Manager: Providing a Simulated Learning Environment in a New University Program of Study

    Directory of Open Access Journals (Sweden)

    Andrew Carswell

    2007-08-01

    Full Text Available This paper relates the experience that students have while accessing Virtual Property Manager (VPM, a Web-based simulation learning tool designed to introduce students to a new discipline being offered at the university – Residential Property Management. The VPM simulation was designed in part to develop student interest in the new program. Results indicate that this simple simulation device did make a notable impact on student interest. Additionally, student acceptance and self-reported impact differed significantly based upon the delivery context. Adding a competitive reward element to the simulation experience improved student's evaluation of the software and self-reported interest in the field. Results indicate that educational simulation evaluation, acceptance, and performance may often be substantially influenced by the delivery context, rather than simply the program itself. Developers may do well to focus "outside the box" of program content to promote audience-specific delivery environments.

  14. Performance Properties Of Saltstone Produced Using SWPF Simulants

    International Nuclear Information System (INIS)

    Harbour, J.; Edwards, T.

    2010-01-01

    The overwhelming majority of waste to be immobilized at the Saltstone Production Facility will come from the waste stream exiting the Salt Waste Processing Facility (SWPF). These SWPF batches are salt solutions that result from pretreatment of the High Level Waste (HLW) supernate by an Actinide Removal Process followed by Caustic Side Solvent Extraction. The concentration of aluminate within these streams will vary and be determined by (1) the concentration in the incoming salt waste stream, (2) the degree of aluminum leaching from the HLW, (3) the method for introducing the aluminate into the waste stream (continuous or batch) and (4) and any operational or regulatory limitations. The overall Performance Assessment outcome for the Saltstone Disposal Facility will depend significantly on the performance properties of the SWPF Saltstone grouts. This report identifies and quantifies, when possible, those factors that drive the performance properties of the projected SWPF grouts. Previous work has identified aluminate concentration in the salt waste stream as a key factor in determining performance. Consequently, significant variation in the aluminate concentration to a maximum level of 0.65 M was investigated in this report. The SWPF baseline grout is a mix with a 0.60 water to cementitious ratio and a premix composition of 45 wt % slag, 45 wt % fly ash and 10 wt % portland cement. The key factors that drive performance of the SWPF mixes were determined to be (1) the time/temperature profile for curing, (2) water to cementitious materials ratio, (3) aluminate concentration in the waste stream, and (4) wt % slag in the premix. An increase in the curing temperature for mixes with 45 wt % slag resulted in a 2.5 times decrease in Young's modulus. The reduction of Young's modulus measured at 60 C versus 22 C was mitigated by an increase in the aluminate concentration but was still significant. For mixes containing 60 wt % slag, the reduction in Young's modulus between

  15. Hanford Sludge Simulant Selection for Soil Mechanics Property Measurement

    Energy Technology Data Exchange (ETDEWEB)

    Wells, Beric E.; Russell, Renee L.; Mahoney, Lenna A.; Brown, Garrett N.; Rinehart, Donald E.; Buchmiller, William C.; Golovich, Elizabeth C.; Crum, Jarrod V.

    2010-03-23

    The current System Plan for the Hanford Tank Farms uses relaxed buoyant displacement gas release event (BDGRE) controls for deep sludge (i.e., high level waste [HLW]) tanks, which allows the tank farms to use more storage space, i.e., increase the sediment depth, in some of the double-shell tanks (DSTs). The relaxed BDGRE controls are based on preliminary analysis of a gas release model from van Kessel and van Kesteren. Application of the van Kessel and van Kesteren model requires parametric information for the sediment, including the lateral earth pressure at rest and shear modulus. No lateral earth pressure at rest and shear modulus in situ measurements for Hanford sludge are currently available. The two chemical sludge simulants will be used in follow-on work to experimentally measure the van Kessel and van Kesteren model parameters, lateral earth pressure at rest, and shear modulus.

  16. Hanford Sludge Simulant Selection for Soil Mechanics Property Measurement

    International Nuclear Information System (INIS)

    Wells, Beric E.; Russell, Renee L.; Mahoney, Lenna A.; Brown, Garrett N.; Rinehart, Donald E.; Buchmiller, William C.; Golovich, Elizabeth C.; Crum, Jarrod V.

    2010-01-01

    The current System Plan for the Hanford Tank Farms uses relaxed buoyant displacement gas release event (BDGRE) controls for deep sludge (i.e., high level waste (HLW)) tanks, which allows the tank farms to use more storage space, i.e., increase the sediment depth, in some of the double-shell tanks (DSTs). The relaxed BDGRE controls are based on preliminary analysis of a gas release model from van Kessel and van Kesteren. Application of the van Kessel and van Kesteren model requires parametric information for the sediment, including the lateral earth pressure at rest and shear modulus. No lateral earth pressure at rest and shear modulus in situ measurements for Hanford sludge are currently available. The two chemical sludge simulants will be used in follow-on work to experimentally measure the van Kessel and van Kesteren model parameters, lateral earth pressure at rest, and shear modulus.

  17. Color film spectral properties test experiment for target simulation

    Science.gov (United States)

    Liu, Xinyue; Ming, Xing; Fan, Da; Guo, Wenji

    2017-04-01

    In hardware-in-loop test of the aviation spectra camera, the liquid crystal light valve and digital micro-mirror device could not simulate the spectrum characteristics of the landmark. A test system frame was provided based on the color film for testing the spectra camera; and the spectrum characteristics of the color film was test in the paper. The result of the experiment shows that difference was existed between the landmark and the film spectrum curse. However, the spectrum curse peak should change according to the color, and the curse is similar with the standard color traps. So, if the quantity value of error between the landmark and the film was calibrated and the error could be compensated, the film could be utilized in the hardware-in-loop test for the aviation spectra camera.

  18. A technique to simulate a tube break in a high-pressure gas/cooling water heat exchanger - HTR2008-58161

    International Nuclear Information System (INIS)

    Antwerpen, H. J. V.; Mulder, E. J.

    2008-01-01

    The gas cycles of most High Temperature Gas-Cooled Reactors (HTR's) reject heat to water at some stage. In the helium/water heat exchangers of HTR's with direct Brayton cycles, the helium is usually at a much higher pressure than the water. If the pressure boundary between the helium and the water fails inside the heat exchanger. the effect on the rest of the water system has to be established in order to do a proper system design. This can be done most efficiently by using a system simulation code, however, very few system simulation codes has the capability to do gas/liquid interface tracking as required for this problem. This study describes a calculation method with which a gas/liquid heat exchanger tube rupture can be calculated in a simulation code without interface tracking. The course of events after tube rupture is described and appropriate calculation models derived. A mathematical model for a pressure relief valve (PRV) was also created. The calculation models were implemented in the system simulation software Flownex and used to study a tube rupture on a 5000 kPa helium/water heat exchanger. The assembled calculation network solved stable and within reasonable time. The simulation provided insight into the course of events following the tube break. It was shown that the acceleration of water out of the helium cooler, by choked-flow helium, caused the main pressure pulses during the event. The maximum pressure in the water loop occurs on the opposite side of the helium cooler due to constructive interference of the initial pressure wave with itself. It was also shown that by changing only pipe lengths, the system could become prone to severe oscillations after a tube rupture event. (authors)

  19. Electrochemical properties of proton exchange membranes: the role of composition and microstructure

    Energy Technology Data Exchange (ETDEWEB)

    Holdcroft, S.; Beattie, P.D.; Basura, V.I.; Schmeisser, J.; Chuy, C.; Orfino, F.; Ding, J. [Simon Fraser Univ., Burnaby, BC (Canada). Dept. of Chemistry

    2001-06-01

    To measure electrochemical and proton conduction properties of a large variety of different polyelectrolyte membranes that possess a wide array of equivalent weights and water contents, a number of analytical techniques were employed and the results presented in this paper. At the electrocatalyst/polymer electrolyte interface, kinetic and mass transport parameters play an important role in fuel cell operation, the authors used microelectrodes to study the effects of temperature and pressure on the electrochemical reduction of oxygen at platinum/solid polymer electrolyte interfaces in solid polymer electrolytes under controlled humidity. Under conditions of controlled humidity and temperature, proton conductivity was measured transverse and normal to the membrane surface using an alternate current (a.c.) impedance spectroscopy. A wide array of membranes were investigated, including those based on sulfonated polystyrene-block-hydrogenated butadiene, polystyrenesulfonic acid grafted onto ethylenetetrafluoroethylene, sulfonated trifluorostyrene-copolymers, and a novel series of membranes where the internal biphasic morphology is controlled to yield materials with low water and high conductivity and prepared in house. Transmission electron microscopy and small angle X-ray scattering was used for the analysis of the microstructure of selected membranes. Modelling the scattered intensities was used to quantify aspects of the microstructure.

  20. Design and Establishment of Database on the AtoN Properties for AtoN Simulator

    Directory of Open Access Journals (Sweden)

    Ji-Min Yeo

    2015-12-01

    Full Text Available This study investigated the design and establishment of AtoN(Aids to Navigation in the AtoN Simulator. In recent years, IALA(International Association of Lighthouse Authorities has raised the need of a system which could verify whether AtoN is appropriate for the design of AtoN and placement planning. An AtoN Simulator provides simulation circumstances, including the topographical and environmental characteristics of a primary harbor and the characteristics of a navigating ship and the maritime traffic. In the present study, we have developed an AtoN simulator system, including the integrated system design and the construction of an AtoN database. The AtoN Manager was developed as a virtual AtoN to manage the AtoN simulation. However, the data and materials are difficult to manage. Hence, an AtoN Manager and an AtoN simulation system have been needed for an effective managing of the AtoN properties database data. For the database structure design, we have analyzed the database design methodology. The AtoN properties have been analyzed for the effective data management. The AtoN properties designed in the present paper were classified into 19 categories. The status and properties database of AtoN were installed in 14 major ports, those were applied to the AtoN Manager. Designing the AtoN properties database was defined to reduce confusion of the use of English terms and abbreviations. The terms and acronyms have been defined in the AtoN properties and designed to the properties database structure for each AtoN. Before structuring the database for the AtoN Manager, the data of the AtoN properties for each harbor have been organized in accordance with the Excel system. The regulated data were converted into the AtoN properties database in use for the AtoN Manager. The database based on the AtoN properties table structure to each AtoN was designed. The AtoN simulator was implemented by the AtoN Manager applied to the AtoN properties database.

  1. Distribution of 14 elements from two solutions simulating Hanford HLW Tank 102-SY (acid-dissolved sludge and acidified supernate) on four cation exchange resins and five anion exchange resins having different functional groups

    International Nuclear Information System (INIS)

    Marsh, S.F.; Svitra, Z.V.; Bowen, S.M.

    1995-01-01

    As part of the Tank Waste Remediation System program at Los Alamos, we evaluated a series of cation exchange and anion exchange resins for their ability to remove hazardous components from radioactive high-level waste (HLW). The anion exchangers were Reillex TM HPQ, a polyvinyl pyridine resin, and four strong-base polystyrene resins having trimethyl, tri ethyl, tri propyl, and tributyl amine as their respective functional groups. The cation exchange resins included Amberlyst TM 15 and Amberlyst tM XN-1010 with sulfonic acid functionality, Duolite TM C-467 with phosphonic acid functionality, and poly functional Diphonix TM with di phosphonic acid, sulfonic acid, and carboxylic acid functionalities. We measured the distributions of 14 elements on these resins from solutions simulating acid-dissolved sludge (pH 0.6) and acidified supernate (pH 3.5) from underground storage tank 102-SY at the Hanford Reservation near Richland, Washington, USA. To these simulants, we added the appropriate radionuclides and used gamma spectrometry to measure fission products (Ce, Cs, Sr, Tc, and Y), actinides (U, Pu, and Am), and matrix elements (Cr, Co, Fe, Mn, Zn, and Zr). For each of the 252 element/resin/solution combinations, distribution coefficients (Kds) were measured for dynamic contact periods of 30 minutes, 2 hours, and 6 hours to obtain information about sorption kinetics from these complex media. Because we measured the sorption of many different elements, the tabulated results indicate which unwanted elements are most likely to interfere with the sorption of elements of special interest. On the basis of these 756 measured Kd values, we conclude that some of the tested resins appear suitable for partitioning hazardous components from Hanford HLW. (author). 10 refs., 11 tabs

  2. Use of a numerical simulation approach to improve the estimation of air-water exchange fluxes of polycyclic aromatic hydrocarbons in a coastal zone.

    Science.gov (United States)

    Lai, I-Chien; Lee, Chon-Lin; Ko, Fung-Chi; Lin, Ju-Chieh; Huang, Hu-Ching; Shiu, Ruei-Feng

    2017-07-15

    The air-water exchange is important for determining the transport, fate, and chemical loading of polycyclic aromatic hydrocarbons (PAHs) in the atmosphere and in aquatic systems. Investigations of PAH air-water exchange are mostly based on observational data obtained using complicated field sampling processes. This study proposes a new approach to improve the estimation of long-term PAH air-water exchange fluxes by using a multivariate regression model to simulate hourly gaseous PAH concentrations. Model performance analysis and the benefits from this approach indicate its effectiveness at improving the flux estimations and at decreasing the field sampling difficulty. The proposed GIS mapping approach is useful for box model establishment and is tested for visualization of the spatiotemporal variations of air-water exchange fluxes in a coastal zone. The air-water exchange fluxes illustrated by contour maps suggest that the atmospheric PAHs might have greater impacts on offshore sites than on the coastal area in this study. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    International Nuclear Information System (INIS)

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-01-01

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T c = 1.3128 ± 0.0016, ρ c = 0.316 ± 0.004, and p c = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ t ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r cut = 3.5σ yield T c and p c that are higher by 0.2% and 1.4% than simulations with r cut = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r cut = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various

  4. Modeling and simulating the adaptive electrical properties of stochastic polymeric 3D networks

    International Nuclear Information System (INIS)

    Sigala, R; Smerieri, A; Camorani, P; Schüz, A; Erokhin, V

    2013-01-01

    Memristors are passive two-terminal circuit elements that combine resistance and memory. Although in theory memristors are a very promising approach to fabricate hardware with adaptive properties, there are only very few implementations able to show their basic properties. We recently developed stochastic polymeric matrices with a functionality that evidences the formation of self-assembled three-dimensional (3D) networks of memristors. We demonstrated that those networks show the typical hysteretic behavior observed in the ‘one input-one output’ memristive configuration. Interestingly, using different protocols to electrically stimulate the networks, we also observed that their adaptive properties are similar to those present in the nervous system. Here, we model and simulate the electrical properties of these self-assembled polymeric networks of memristors, the topology of which is defined stochastically. First, we show that the model recreates the hysteretic behavior observed in the real experiments. Second, we demonstrate that the networks modeled indeed have a 3D instead of a planar functionality. Finally, we show that the adaptive properties of the networks depend on their connectivity pattern. Our model was able to replicate fundamental qualitative behavior of the real organic 3D memristor networks; yet, through the simulations, we also explored other interesting properties, such as the relation between connectivity patterns and adaptive properties. Our model and simulations represent an interesting tool to understand the very complex behavior of self-assembled memristor networks, which can finally help to predict and formulate hypotheses for future experiments. (paper)

  5. Properties of Turbulence in the Reconnection Exhaust: Numerical Simulations Compared with Observations

    Energy Technology Data Exchange (ETDEWEB)

    Pucci, F.; Olshevsky, V.; Lapenta, G. [Center for Mathematical Plasma Astrophysics, Department Wiskunde, KU Leuven, 200B Celestijnenlaan, Leuven, B-3001 (Belgium); Servidio, S.; Malara, F. [Dipartimento di Fisica, Università della Calabria, I-87036 Cosenza (Italy); Sorriso-Valvo, L. [Nanotec-CNR, U.O.S. di Cosenza, Via P. Bucci, Cubo 31C, Arcavacata di Rende, I-87036 (Italy); Matthaeus, W. H. [Department of Physics and Astronomy, University of Delaware, 217 Sharp Lab, Newark, DE 19716 (United States); Goldman, M. V.; Newman, D. L., E-mail: francesco.pucci@kuleuven.be [University of Colorado, Boulder, CO 80309 (United States)

    2017-05-20

    The properties of the turbulence that develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. Here we provide a direct comparison of our simulations with reported observations of reconnection events in the magnetotail, investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show the development of a turbulent cascade consistent with spacecraft observations, statistics of the dissipation mechanisms in the turbulent outflows similar to the ones observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

  6. A Method to Simulate the Observed Surface Properties of Proton Irradiated Silicon Strip Sensors

    CERN Document Server

    INSPIRE-00335524; Bhardwaj, A.; Dalal, R.; Eber, R.; Eichhorn, T.; Lalwani, K.; Messineo, A.; Printz, M.; Ranjan, K.

    2015-04-23

    During the scheduled high luminosity upgrade of LHC, the world's largest particle physics accelerator at CERN, the position sensitive silicon detectors installed in the vertex and tracking part of the CMS experiment will face more intense radiation environment than the present system was designed for. To upgrade the tracker to required performance level, extensive measurements and simulations studies have already been carried out. A defect model of Synopsys Sentaurus TCAD simulation package for the bulk properties of proton irradiated devices has been producing simulations closely matching with measurements of silicon strip detectors. However, the model does not provide expected behavior due to the fluence increased surface damage. The solution requires an approach that does not affect the accurate bulk properties produced by the proton model, but only adds to it the required radiation induced properties close to the surface. These include the observed position dependency of the strip detector's charge collec...

  7. Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation.

    Science.gov (United States)

    Liu, Jun; Zhang, Liqun; Cao, Dapeng; Wang, Wenchuan

    2009-12-28

    Polymer nanocomposites (PNCs) often exhibit excellent mechanical, thermal, electrical and optical properties, because they combine the performances of both polymers and inorganic or organic nanoparticles. Recently, computer modeling and simulation are playing an important role in exploring the reinforcement mechanism of the PNCs and even the design of functional PNCs. This report provides an overview of the progress made in past decades in the investigation of the static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. Emphases are placed on exploring the mechanisms at the molecular level for the dispersion of nanoparticles in nanocomposites, the effects of nanoparticles on chain conformation and glass transition temperature (T(g)), as well as viscoelastic and mechanical properties. Finally, some future challenges and opportunities in computer modeling and simulation of PNCs are addressed.

  8. Kinetic Monte Carlo simulations of the effect of the exchange control layer thickness in CoPtCrB/CoPtCrSiO granular media

    Science.gov (United States)

    Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.

    2018-05-01

    A hybrid Landau Lifshitz Gilbert/kinetic Monte Carlo algorithm is used to simulate experimental magnetic hysteresis loops for dual layer exchange coupled composite media. The calculation of the rate coefficients and difficulties arising from low energy barriers, a fundamental problem of the kinetic Monte Carlo method, are discussed and the methodology used to treat them in the present work is described. The results from simulations are compared with experimental vibrating sample magnetometer measurements on dual layer CoPtCrB/CoPtCrSiO media and a quantitative relationship between the thickness of the exchange control layer separating the layers and the effective exchange constant between the layers is obtained. Estimates of the energy barriers separating magnetically reversed states of the individual grains in zero applied field as well as the saturation field at sweep rates relevant to the bit write speeds in magnetic recording are also presented. The significance of this comparison between simulations and experiment and the estimates of the material parameters obtained from it are discussed in relation to optimizing the performance of magnetic storage media.

  9. Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations

    Science.gov (United States)

    Eskandari Nasrabad, A.; Laghaei, R.

    2018-04-01

    Computer simulations and various theories are applied to compute the thermodynamic and transport properties of nitrogen fluid. To model the nitrogen interaction, an existing potential in the literature is modified to obtain a close agreement between the simulation results and experimental data for the orthobaric densities. We use the Generic van der Waals theory to calculate the mean free volume and apply the results within the modified Cohen-Turnbull relation to obtain the self-diffusion coefficient. Compared to experimental data, excellent results are obtained via computer simulations for the orthobaric densities, the vapor pressure, the equation of state, and the shear viscosity. We analyze the results of the theory and computer simulations for the various thermophysical properties.

  10. Computer simulation of the structure and properties of non-crystalline oxides

    International Nuclear Information System (INIS)

    Belashchenko, D.K.

    1997-01-01

    The structure data and some properties of non-crystalline (liquid and amorphous) oxide systems are discussed that were obtained using computer simulation methods. The simple oxide models, the homological serii of simple oxides, the models of binary and multi-components oxide systems are considered. Also the results of the simulation of ionic transfer in electric field are discussed. Ionic theory of oxides allows to predict the structure, thermodynamic and other properties for many oxide systems except the phosphate and vanadate oxides and some others

  11. Hydrogen-Deuterium Exchange Mass Spectrometry Reveals Calcium Binding Properties and Allosteric Regulation of Downstream Regulatory Element Antagonist Modulator (DREAM).

    Science.gov (United States)

    Zhang, Jun; Li, Jing; Craig, Theodore A; Kumar, Rajiv; Gross, Michael L

    2017-07-18

    Downstream regulatory element antagonist modulator (DREAM) is an EF-hand Ca 2+ -binding protein that also binds to a specific DNA sequence, downstream regulatory elements (DRE), and thereby regulates transcription in a calcium-dependent fashion. DREAM binds to DRE in the absence of Ca 2+ but detaches from DRE under Ca 2+ stimulation, allowing gene expression. The Ca 2+ binding properties of DREAM and the consequences of the binding on protein structure are key to understanding the function of DREAM. Here we describe the application of hydrogen-deuterium exchange mass spectrometry (HDX-MS) and site-directed mutagenesis to investigate the Ca 2+ binding properties and the subsequent conformational changes of full-length DREAM. We demonstrate that all EF-hands undergo large conformation changes upon calcium binding even though the EF-1 hand is not capable of binding to Ca 2+ . Moreover, EF-2 is a lower-affinity site compared to EF-3 and -4 hands. Comparison of HDX profiles between wild-type DREAM and two EF-1 mutated constructs illustrates that the conformational changes in the EF-1 hand are induced by long-range structural interactions. HDX analyses also reveal a conformational change in an N-terminal leucine-charged residue-rich domain (LCD) remote from Ca 2+ -binding EF-hands. This LCD domain is responsible for the direct interaction between DREAM and cAMP response element-binding protein (CREB) and regulates the recruitment of the co-activator, CREB-binding protein. These long-range interactions strongly suggest how conformational changes transmit the Ca 2+ signal to CREB-mediated gene transcription.

  12. Synthesis and properties of hexafluoroisopropylidene-containing sulfonated poly(arylene thioether phosphine oxide)s for proton exchange membranes

    Energy Technology Data Exchange (ETDEWEB)

    Gui, Longyong; Zhang, Chunjie; Kang, Sen; Tan, Ning; Xiao, Guyu; Yan, Deyue [College of Chemistry and Chemical Engineering, The State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240 (China)

    2010-03-15

    A series of novel sulfonated poly(arylene thioether phosphine oxide)s with hexafluoroisopropylidene moieties (sPTPOF) were prepared by polycondensation of sulfonated bis(4-fluorophenyl)phenyl phosphine oxide and bis(4-fluorophenyl)phenyl phosphine oxide with 4,4'-(hexafluoroisopropylidene) diphenthiol. The incorporation of hexafluoroisopropylidene moieties to the resulting polymers is effective to increase the hydrophobicity of non-sulfonated segments and to decrease the swelling while maintaining high proton conductivity. For instance, sPTPOF-100 showed a proton conductivity of 0.090 S/cm as well as a swelling of 5.3% at 80 C. In addition, the sPTPOF polymers exhibited excellent thermal properties and oxidative stability. AFM phase images illustrated that the sPTPOF membranes show a special nanophase-separated morphology, namely, the connectivity of ionic channels increased obviously but their width only slightly increased with increasing sulfonation degree. This special microstructure is favorable for promoting proton transport and restraining the swelling. The sPTPOF polymers are a promising material for proton exchange membranes. (author)

  13. Curie temperature, exchange integrals, and magneto-optical properties in off-stoichiometric bismuth iron garnet epitaxial films

    Science.gov (United States)

    Vertruyen, B.; Cloots, R.; Abell, J. S.; Jackson, T. J.; da Silva, R. C.; Popova, E.; Keller, N.

    2008-09-01

    We have studied the influence of the stoichiometry on the structural, magnetic, and magneto-optical properties of bismuth iron garnet (Bi3Fe5O12) thin films grown by pulsed laser deposition. Films with different stoichiometries have been obtained by varying the Bi/Fe ratio of the target and the oxygen pressure during deposition. Stoichiometry variations influence the Curie temperature TC by tuning the (Fe)-O-[Fe] geometry: TC increases when the lattice parameter decreases, contrary to what happens in the case of stoichiometric rare-earth iron garnets. The thermal variation of the magnetization, the Faraday rotation, and the Faraday ellipticity have been analyzed in the frame of the Néel two-sublattice magnetization model giving energies of -48K (4.1 meV), -29K (2.5 meV), and 84 K (7.3 meV) for the three magnetic exchange integrals jaa , jdd , and jad , respectively. Magneto-optical spectroscopy linked to compositional analysis by Rutherford backscattering spectroscopy shows that Bi and/or Fe deficiencies also affect the spectral variation (between 1.77 and 3.1 eV). Our results suggest that bismuth deficiency has an effect on the magneto-optical response of the tetrahedral Fe sublattice, whereas small iron deficiencies affect predominantly the magneto-optical response of the octahedral sublattice.

  14. A study on photoelectrochemical properties of ZnO@ZnS nanostructures synthesized via facile ion-exchange approach

    Science.gov (United States)

    Sharma, Akash; Sahoo, Pooja; Thangavel, R.

    2018-05-01

    In this work, ZnO nanorods (NRs) were fabricated, on cleaned ITO substrates by using sol-gel spin coating followed by hydrothermal technique. In order to coat zinc sulphide (ZnS) layers on the earlier prepared NRs a facile ion-exchange approach was adopted. The ZnO@ZnS nanostructures so prepared were characterised by using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), UV-visible spectroscopy and photoelectrochemical study. XRD spectra confirmed the hexagonal wurtzite structure of all the samples along with preferential c-axis orientation. Further it was also observed from the FESEM images that sulfidation process doesn't affect the structure of ZnO NRs arrays. From the absorption spectra it can be clearly observed that the light absorbing property has increased in within the visible range due to the formation of ZnS layer on the ZnO nanostructures, which is not possible for either of the material individually. The cyclic voltammetry results indicates the enhancement in photocurrent density after illumination for the synthesized nanostructures. The electrocatalytic behaviour of ZnO@ZnS electrodes have been studied using a 3-electrode system in presence of 0.1M NaOH electrolyte solution with respect to an Ag/AgCl reference electrode.

  15. Theoretical interpretation of the nuclear magnetic properties of solid 3He in the context of a four-spin exchange model

    International Nuclear Information System (INIS)

    Roger, Michel.

    1980-06-01

    The model presented in this thesis, with only two adjustable parameters, is alone able to account quantitatively for all the results described in chapter I and interpreted in chapter II. The development of this model was based originally on two essential ideas: - the simple model given in introduction suggests that in a hard-sphere quantum solid, three- and four-particle exchanges may be as important and even more favourable than two-atom exchanges. - By accounting for four-spin exchange terms in the Hamiltonian of the system, fourth power terms of the order parameter (polarisation) liable to give first-order transitions are introduced into the equation of free energy in a molecular field. On the basis of these two ideas the thesis is arranged in two parts: 1) Part one (ch. III to VIII) analyses the consequences, from the viewpoint of magnetic and thermodynamic properties, of a phenomenological Hamiltonian including four-spin exchanges. 2) The aim of part two is to estimate from microscopic equations the hierarchy amongst 2, 3 and 4-particle exchanges. A new approach, due to J.M. Delrieu, is proposed for a realistic wave function approximation accounting for the geometric correlations between hard cores. Reasons are given to justify the existence of a strong four-particle exchange in body-centred cubic 3 He. In a compact hexagonal lattice on the other hand the three-particle exchange is shown to be predominant. However three-particle exchanges promote ferromagnetism, so an ordered ferromagnetic phase is foreseen for compact hexagonal 3 He. A crucial test for our model would be to measure the sign of the Curie-Weiss constant in c.h. 3 He [fr

  16. Effects of microstructure transformation on mechanical properties, corrosion behaviors of Mg-Zn-Mn-Ca alloys in simulated body fluid.

    Science.gov (United States)

    Zhang, Yuan; Li, Jianxing; Li, Jingyuan

    2018-04-01

    Magnesium and its alloys have unique advantages to act as resorbable bone fixation materials, due to their moderate mechanical properties and biocompatibility, which are similar to those of human tissue. However, early resorption and insufficient mechanical strength are the main problems that hinder their application. Herein, the effects of microstructure transformation on the mechanical properties and corrosion performance of Mg-Zn-Mn-Ca were investigated with electrochemical and immersion measurements at 37 °C in a simulated body fluid (SBF). The results showed that the number density of Ca 2 Mg 6 Zn 3 /Mg 2 Ca precipitates was remarkably reduced and grain sizes were gradually increased as the temperature increased. The alloy that received the 420 °C/24 h treatment demonstrated the best mechanical properties and lowest corrosion rate (5.94 mm/a) as well as presented a compact and denser film than the others. The improvement in mechanical properties could be explained by the eutectic compounds and phases (Mg 2 Ca/Ca 2 Mg 6 Zn 3 ) gradually dissolving into a matrix, which caused severely lattice distortion and facilitated structural re-arrangement of the increased Ca solute. Moreover, the difference in potential between the precipitates and the matrix is the main essence for micro-galvanic corrosion formation as well as accelerated the dissolution activity and current exchange density at the Mg/electrolyte interface. As a result, the best Mg alloys corrosion resistance must be matched with a moderate grain size and phase volume fractions. Copyright © 2018 Elsevier Ltd. All rights reserved.

  17. Mechanical Properties of a Unidirectional Basalt-Fiber-Reinforced Plastic Under a Loading Simulating Operation Conditions

    Science.gov (United States)

    Lobanov, D. S.; Slovikov, S. V.

    2017-01-01

    The results of experimental investigations of unidirectional composites based on basalt fibers and different marks of epoxy resins are presented. Uniaxial tensile tests were carried out using a specimen fixation technique simulating the operation conditions of structures. The mechanical properties of the basalt-fiber-reinforced plastics (BFRPs) were determined. The diagrams of loading and deformation of BFRP specimens were obtain. The formulations of the composites with the highest mechanical properties were revealed.

  18. Development and Demonstration of Material Properties Database and Software for the Simulation of Flow Properties in Cementitious Materials

    Energy Technology Data Exchange (ETDEWEB)

    Smith, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Flach, G. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-03-30

    This report describes work performed by the Savannah River National Laboratory (SRNL) in fiscal year 2014 to develop a new Cementitious Barriers Project (CBP) software module designated as FLOExcel. FLOExcel incorporates a uniform database to capture material characterization data and a GoldSim model to define flow properties for both intact and fractured cementitious materials and estimate Darcy velocity based on specified hydraulic head gradient and matric tension. The software module includes hydraulic parameters for intact cementitious and granular materials in the database and a standalone GoldSim framework to manipulate the data. The database will be updated with new data as it comes available. The software module will later be integrated into the next release of the CBP Toolbox, Version 3.0. This report documents the development efforts for this software module. The FY14 activities described in this report focused on the following two items that form the FLOExcel package; 1) Development of a uniform database to capture CBP data for cementitious materials. In particular, the inclusion and use of hydraulic properties of the materials are emphasized; and 2) Development of algorithms and a GoldSim User Interface to calculate hydraulic flow properties of degraded and fractured cementitious materials. Hydraulic properties are required in a simulation of flow through cementitious materials such as Saltstone, waste tank fill grout, and concrete barriers. At SRNL these simulations have been performed using the PORFLOW code as part of Performance Assessments for salt waste disposal and waste tank closure.

  19. The Importance of Thermophysical Properties of Steels for the Numerical Simulation of a Concasting Process

    Directory of Open Access Journals (Sweden)

    Frantisek KAVICKA

    2010-12-01

    Full Text Available The thermophysical properties of steels have significant influence on the actual concasting process, and on the accuracy of its numerical simulation and optimization. The determination of these properties (heat conductivity, specific heat capacity and density in the solid and liquid states often requires more time than the actual numerical calculation of the temperature fields of a continuously cast steel billet, cylinder or slab (generally a concasting. The influence of individual properties should be neither under- nor over-estimated. Therefore, an analysis/parametric study of these thermophysical properties was conducted. The order of importance within the actual process and the accuracy of simulation and optimization were also determined. Individual properties, which, in some cases, were obtained from tables, and in others experimentally, were substituted by an approximation using orthogonal polynomials. The accuracy of each polynomial is dependent on the precision of individual values. The order of significance of individual thermophysical properties was determined with respect to the metallurgical length. The analysis was performed by means of a so-called calculation experiment, i.e. by means of the original and universal numerical concasting model developed by the authors of this paper. It is convenient to conduct such an analysis in order to facilitate the simulation of each individual case of concasting, thus enhancing the process of optimization.

  20. Study on Tensile Properties of Nanoreinforced Epoxy Polymer: Macroscopic Experiments and Nanoscale FEM Simulation Prediction

    Directory of Open Access Journals (Sweden)

    Zhenqing Wang

    2013-01-01

    Full Text Available The effect of nanosilica contents on mechanical properties of the epoxy matrix with some nanoparticle aggregations was studied in macroscopic experiments and nanoscale simulation, particularly with regard to the effective modulus and ultimate stress. Three analytical models were used to obtain the effective elastic modulus of nanoparticle-reinforced composites. Based on Monte-Carlo method, the special program for the automatic generation of 2D random distribution particles without overlapping was developed for nanocomposite modeling. Weight fractions of nanoparticles were converted to volume fractions, in order to coordinate the content unit in the simulation. In numerical analysis, the weak interface strengthening and toughening mechanism was adopted. Virtual crack closure technique (VCCT and extended finite element method (XFEM were used to simulate phenomena of nanoparticle debonding and matrix crack growth. Experimental and simulation results show a good agreement with each other. By way of simulation, the weak interface toughening and strengthening mechanism of nanocomposites is confirmed.

  1. Study of physical properties, gas generation and gas retention in simulated Hanford waste

    International Nuclear Information System (INIS)

    Bryan, S.A.; Pederson, L.R.; Scheele, R.D.

    1993-04-01

    The purpose of this study was to establish the chemical and physical processes responsible for the generation and retention of gases within high-level waste from Tank 101-SY on the Hanford Site. This research, conducted using simulated waste on a laboratory scale, supports the development of mitigation/remediation strategies for Tank 101-SY. Simulated waste formulations are based on actual waste compositions. Selected physical properties of the simulated waste are compared to properties of actual Tank 101-SY waste samples. Laboratory studies using aged simulated waste show that significant gas generation occurs thermally at current tank temperatures (∼60 degrees C). Gas compositions include the same gases produced in actual tank waste, primarily N 2 , N 2 O, and H 2 . Gas stoichiometries have been shown to be greatly influenced by several organic and inorganic constituents within the simulated waste. Retention of gases in the simulated waste is in the form of bubble attachment to solid particles. This attachment phenomenon is related to the presence of organic constituents (HEDTA, EDTA, and citrate) of the simulated waste. A mechanism is discussed that relates the gas bubble/particle interactions to the partially hydrophobic surface produced on the solids by the organic constituents

  2. The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

    International Nuclear Information System (INIS)

    Zhang Yujuan; Wang Cong; Zhang Ping

    2012-01-01

    First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.

  3. Study on Modification of NaX Zeolites: The Cobalt (II-Exchange Kinetics and Surface Property Changes under Thermal Treatment

    Directory of Open Access Journals (Sweden)

    Hoai-Lam Tran

    2016-01-01

    Full Text Available The cobalt (II ion-exchange process followed the Freundlich and Langmuir adsorption models as well as the pseudo-second-order kinetic model. The cobalt-exchanged contents increased when the initial Co(NO32 solution concentration increased up to 0.14 mol L−1 at the optimal pH of 6.05. The N2 adsorption isotherms are mixed types I/II isotherms and H3 type hysteresis. Both the micropore and mesopore adsorptions occurred during the adsorption process. The modification, which is both the cobalt (II exchange and thermal treatment, significantly improved the surface properties of NaX zeolites. Accordingly, the optimal temperature range is 500 to 600°C for a thermal treatment. This is consistent with the results of XRD analysis.

  4. Performance evaluation of 24 ion exchange materials for removing cesium and strontium from actual and simulated N-Reactor storage basin water

    Energy Technology Data Exchange (ETDEWEB)

    Brown, G.N.; Carson, K.J.; DesChane, J.R.; Elovich, R.J.

    1997-09-01

    This report describes the evaluation of 24 organic and inorganic ion exchange materials for removing cesium and strontium from actual and simulated waters from the 100 Area 105 N-Reactor fuel storage basin. The data described in this report can be applied for developing and evaluating ion exchange pre-treatment process flowsheets. Cesium and strontium batch distribution ratios (K{sub d}`s), decontamination factors (DF), and material loadings (mmol g{sup -1}) are compared as a function of ion exchange material and initial cesium concentration. The actual and simulated N-Basin waters contain relatively low levels of aluminum, barium, calcium, potassium, and magnesium (ranging from 8.33E-04 to 6.40E-05 M), with slightly higher levels of boron (6.63E-03 M) and sodium (1.62E-03 M). The {sup 137}Cs level is 1.74E-06 Ci L-{sup 1} which corresponds to approximately 4.87E-10 M Cs. The initial Na/Cs ratio was 3.33E+06. The concentration of total strontium is 4.45E-06 M, while the {sup 90}Sr radioactive component was measured to be 6.13E-06 Ci L{sup -1}. Simulant tests were conducted by contacting 0.067 g or each ion exchange material with approximately 100 mL of either the actual or simulated N-Basin water. The simulants contained variable initial cesium concentrations ranging from 1.00E-04 to 2.57E- 10 M Cs while all other components were held constant. For all materials, the average cesium K{sub d} was independent of cesium concentration below approximately 1.0E-06 M. Above this level, the average cesium K{sub d} values decreased significantly. Cesium K{sub d} values exceeding 1.0E+07 mL g{sup -1} were measured in the simulated N-Basin water. However, when measured in the actual N-Basin water the values were several orders of magnitude lower, with a maximum of 1.24E+05 mL g{sup -1} observed.

  5. Neutron star properties from an NJL model modified to simulate confinement

    Energy Technology Data Exchange (ETDEWEB)

    Lawley, S. [Special Research Centre for the Subatomic Structure of Matter, University of Adelaide, Adelaide SA 5005 (Australia); Bentz, W. [Department of Physics, School of Science, Tokai University, 117 Kita-Kaname, Hiratsuka 259-1207 (Japan); Thomas, A.W. [Jefferson Lab, 12000 Jefferson Avenue, Newport News, VA 23606 (United States)

    2005-04-15

    The NJL model has recently been extended with a method to simulate confinement. This leads in mean field approximation to a natural mechanism for the saturation of nuclear matter. We use the model to investigate the equation of state of asymmetric nuclear matter and then use it to compute the properties of neutron stars.

  6. REMC Computer Simulation of the Thermodynamic Properties of Argon and Air Plasmas

    Czech Academy of Sciences Publication Activity Database

    Lísal, Martin; Smith, W. R.; Bureš, M.; Vacek, V.; Navrátil, J.

    2002-01-01

    Roč. 100, č. 15 (2002), s. 2487-2497 ISSN 0026-8976 R&D Projects: GA ČR GA203/98/1446; GA ČR GA203/02/0805 Grant - others:NSERC(CA) OGP1041 Keywords : computer simulation * plasma * thermodynamic properties Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.617, year: 2002

  7. Study on scale formation and suppression in heat-exchange systems for simulated geothermal brines. Final report, January 12, 1976-March 5, 1978

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, J.S.; King, J.E.; Bullard, G.R.

    1978-01-01

    Control of scale formation in heat exchangers using simulated geothermal waters can be achieved by lowering the pH of the water to pH 6 or lower. This does not, however, appear to be an economic approach for highly buffered geothermal brines and would lead to severe corrosion problems. Two commercial scale control agents, Calgon CL-165 and Monsanto Dequest 2060, showed promise of effecting scaling in a minor way and should be tested further on actual geothermal waters. Other scale control methods tested were unsuccessful. These included seeding experiments, turbulence promotin and electostatic and electromagnetic devices reputated to modify scale formation. The experiments were performed with tube-in-shell heat exchangers using simulated geothermal waters prepared from a salt dome solution based brine. The scale formed was primarily silica with a small percent of calcium carbonate and traces of magnesium and iron. Physically it was a hydrous soft solid adhering only lightly to the heat exchange surface. This is not typical of geothermal water scales encountered in high temperature brine operations and the results of the scale control expeirments should be evaluated with that in mind.

  8. Estimating thermodynamic properties by molecular dynamics simulations: The properties of fluids at high pressures and temperatures

    International Nuclear Information System (INIS)

    Fraser, D.G.; Refson, K.

    1992-01-01

    The molecular dynamics calculations reported above give calculated P-V-T properties for H 2 O up to 1500 K and 100 GPa, which agree remarkably well with the available experimental data. We also observe the phase transition to a crystalline, orientationally disordered cubic ice structure. No account was taken of molecular flexibility in these calculations nor of potential dissociation at high pressures as suggested by Hamman (1981). However, we note that the closest next-nearest-neighbour O-H approach remains significantly greater than the TIP4P fixed O-H bond length within the water molecule for all pressures studied. The equation of state proposed here should be useful for estimating the properties of H 2 O at up to 1500 K and 100 G Pa (1 Mbar) and is much easier to use in practice than modified Redlich Kwong equations. Extension of these methods to the studies of other fluids and of fluid mixtures at high temperatures and pressures will require good potential models for the species involved, and this is likely to involve a combination of good ab initio work and semiempirical modelling. Once developed, these models should allow robust predictions of thermodynamic properties beyond the range of the experimental data on the basis of fundamental molecular information

  9. Mechanical Properties of Boehmite Evaluated by Atomic Force Microscopy Experiments and Molecular Dynamic Finite Element Simulations

    International Nuclear Information System (INIS)

    Fankhanel, J.; Daum, B.; Kempe, A.; Rolfes, R.; Silbernagl, D.; Khorasani, M.Gh.Z.; Sturm, H.; Sturm, H.

    2016-01-01

    Boehmite nanoparticles show great potential in improving mechanical properties of fiber reinforced polymers. In order to predict the properties of nanocomposites, knowledge about the material parameters of the constituent phases, including the boehmite particles, is crucial. In this study, the mechanical behavior of boehmite is investigated using Atomic Force Microscopy (AFM) experiments and Molecular Dynamic Finite Element Method (MDFEM) simulations. Young’s modulus of the perfect crystalline boehmite nanoparticles is derived from numerical AFM simulations. Results of AFM experiments on boehmite nanoparticles deviate significantly. Possible causes are identified by experiments on complementary types of boehmite, that is, geological and hydrothermally synthesized samples, and further simulations of imperfect crystals and combined boehmite/epoxy models. Under certain circumstances, the mechanical behavior of boehmite was found to be dominated by inelastic effects that are discussed in detail in the present work. The studies are substantiated with accompanying X-ray diffraction and Raman experiments.

  10. Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rozas, R. E. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Department of Physics, University of Bío-Bío, Av. Collao 1202, P.O. Box 5C, Concepción (Chile); Demiraǧ, A. D.; Horbach, J. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Toledo, P. G. [Chemical Engineering Department and Surface Analysis Laboratory (ASIF), University of Concepción, P.O. Box 160-C, Correo 3, Concepción (Chile)

    2016-08-14

    Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss the validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.

  11. Properties important to mixing and simulant recommendations for WTP full-scale vessel testing

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, M. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Martino, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-12-01

    Full Scale Vessel Testing (FSVT) is being planned by Bechtel National, Inc., to demonstrate the ability of the standard high solids vessel design (SHSVD) to meet mixing requirements over the range of fluid properties planned for processing in the Pretreatment Facility (PTF) of the Hanford Waste Treatment and Immobilization Plant (WTP). Testing will use simulated waste rather than actual Hanford waste. Therefore, the use of suitable simulants is critical to achieving the goals of the test program. WTP personnel requested the Savannah River National Laboratory (SRNL) to assist with development of simulants for use in FSVT. Among the tasks assigned to SRNL was to develop a list of waste properties that are important to pulse-jet mixer (PJM) performance in WTP vessels with elevated concentrations of solids.

  12. Simulated effect on the compressive and shear mechanical properties of bionic integrated honeycomb plates.

    Science.gov (United States)

    He, Chenglin; Chen, Jinxiang; Wu, Zhishen; Xie, Juan; Zu, Qiao; Lu, Yun

    2015-05-01

    Honeycomb plates can be applied in many fields, including furniture manufacturing, mechanical engineering, civil engineering, transportation and aerospace. In the present study, we discuss the simulated effect on the mechanical properties of bionic integrated honeycomb plates by investigating the compressive and shear failure modes and the mechanical properties of trabeculae reinforced by long or short fibers. The results indicate that the simulated effect represents approximately 80% and 70% of the compressive and shear strengths, respectively. Compared with existing bionic samples, the mass-specific strength was significantly improved. Therefore, this integrated honeycomb technology remains the most effective method for the trial manufacturing of bionic integrated honeycomb plates. The simulated effect of the compressive rigidity is approximately 85%. The short-fiber trabeculae have an advantage over the long-fiber trabeculae in terms of shear rigidity, which provides new evidence for the application of integrated bionic honeycomb plates. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Predicting Silk Fiber Mechanical Properties through Multiscale Simulation and Protein Design.

    Science.gov (United States)

    Rim, Nae-Gyune; Roberts, Erin G; Ebrahimi, Davoud; Dinjaski, Nina; Jacobsen, Matthew M; Martín-Moldes, Zaira; Buehler, Markus J; Kaplan, David L; Wong, Joyce Y

    2017-08-14

    Silk is a promising material for biomedical applications, and much research is focused on how application-specific, mechanical properties of silk can be designed synthetically through proper amino acid sequences and processing parameters. This protocol describes an iterative process between research disciplines that combines simulation, genetic synthesis, and fiber analysis to better design silk fibers with specific mechanical properties. Computational methods are used to assess the protein polymer structure as it forms an interconnected fiber network through shearing and how this process affects fiber mechanical properties. Model outcomes are validated experimentally with the genetic design of protein polymers that match the simulation structures, fiber fabrication from these polymers, and mechanical testing of these fibers. Through iterative feedback between computation, genetic synthesis, and fiber mechanical testing, this protocol will enable a priori prediction capability of recombinant material mechanical properties via insights from the resulting molecular architecture of the fiber network based entirely on the initial protein monomer composition. This style of protocol may be applied to other fields where a research team seeks to design a biomaterial with biomedical application-specific properties. This protocol highlights when and how the three research groups (simulation, synthesis, and engineering) should be interacting to arrive at the most effective method for predictive design of their material.

  14. A new ion exchange behavior of protonated titanate nanotubes after deprotonation and the study on their morphology and optical properties

    International Nuclear Information System (INIS)

    Zhang Huibin; Cao Lixin; Liu Wei; Su Ge

    2012-01-01

    Graphical abstract: The morphological transformation of protonated titanate nanotubes under alkali solution before ion exchange (a) and after ion exchange (b). Highlights: ► A novel ion exchange behavior of protonated titanate nanotubes after deprotonation. ► The exchangeability of protonated titanate nanotubes are not as inert as past reported. ► The tube walls of H 2 Ti 3 O 7 nanotubes is observed to get loosened after ion exchange. ► The paper proves a new and easy way to modify protonated titanate nanotubes. - Abstract: After the deprotonation of protonated titanate nanotubes (H 2 Ti 3 O 7 ), we observed a novel ion exchange behavior on them. In the past literatures, protonated titanate nanotubes prepared via hydrothermal method have been reported with a poor exchangeability which may due to the chemical bonding of interlayer protons to nearby oxygen atoms. However, in this experiment under alkali environment (pH > 10), protonated titanate nanotubes exhibited a vast ion exchange capacity toward [Co(NH 3 ) 6 ] 2+ . This interesting phenomenon is contrary to the past reports which found protonated titanate nanotubes hardly could be ionexchanged by objective cations. This paper proves the deprotonation process on H 2 Ti 3 O 7 nanotubes sufficiently facilitates the diffusion of metal complex cations into protonated titanate nanotubes and significantly changes their ion exchange capacity. As a consequence of cabalt intercalting via ion exchange, the tube wall of H 2 Ti 3 O 7 nanotubes is observed to get loosened. Additionally, the exciton concentrations corresponding to the nanotube surface states are discussed in the paper.

  15. Conformational preludes to the latency transition in PAI-1 as determined by atomistic computer simulations and hydrogen/deuterium-exchange mass spectrometry

    DEFF Research Database (Denmark)

    Petersen, Michael; Madsen, Jeppe B; Jørgensen, Thomas J D

    2017-01-01

    activator inhibitor 1 (PAI-1). We report the first multi-microsecond atomistic molecular dynamics simulations of PAI-1 and compare the data with experimental hydrogen/deuterium-exchange data (HDXMS). The simulations reveal notable conformational flexibility of helices D, E and F and major fluctuations...... are observed in the W86-loop which occasionally leads to progressive detachment of β-strand 2 A from β-strand 3 A. An interesting correlation between Cα-RMSD values from simulations and experimental HDXMS data is observed. Helices D, E and F are known to be important for the overall stability of active PAI-1......Both function and dysfunction of serine protease inhibitors (serpins) involve massive conformational change in their tertiary structure but the dynamics facilitating these events remain poorly understood. We have studied the dynamic preludes to conformational change in the serpin plasminogen...

  16. Simulation studies on structural and thermal properties of alkane thiol capped gold nanoparticles.

    Science.gov (United States)

    Devi, J Meena

    2017-06-01

    The structural and thermal properties of the passivated gold nanoparticles were explored employing molecular dynamics simulation for the different surface coverage densities of the self-assembled monolayer (SAM) of alkane thiol. The structural properties of the monolayer protected gold nanoparticles such us overall shape, organization and conformation of the capping alkane thiol chains were found to be influenced by the capping density. The structural order of the thiol capped gold nanoparticles enhances with the increase in the surface coverage density. The specific heat capacity of the alkane thiol capped gold nanoparticles was found to increase linearly with the thiol coverage density. This may be attributed to the enhancement in the lattice vibrational energy. The present simulation results suggest, that the structural and thermal properties of the alkane thiol capped gold nanoparticles may be modified by the suitable selection of the SAM coverage density. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation

    International Nuclear Information System (INIS)

    Orozco, Gustavo A.; Nieto-Draghi, Carlos; Lachet, Veronique; Mackie, Allan D.

    2014-01-01

    Using molecular simulation techniques such as Monte Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA). Different amine molecules have been studied, including n-Butylamine, di-n-Butylamine, tri-n-Butylamine and 1,4-Butanediamine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature using the isothermal-isobaric (NPT) ensemble. In the case of the pure components, we have investigated different thermodynamic properties using NVT Gibbs ensemble simulations such as liquid-vapor phase equilibrium diagrams, vaporization enthalpies, vapor pressures, normal boiling points, critical temperatures and critical densities. We have also calculated the excess enthalpies for water-n-Butylamine and n-heptane-n-Butylamine mixtures using Monte Carlo simulations in the NPT ensemble. In addition, we present the calculation of liquid-vapor surface tensions of n-Butylamine using a two-phase NVT simulation as well as the radial distribution functions. Finally, we have investigated the physical Henry constants of nitrous oxide (N 2 O) and nitrogen (N 2 ) in an aqueous solutions of n-Butylamine. In general, we found a good agreement between the available experimental information and our simulation results for all the studied properties, ratifying the predictive capability of the AUA force field for amines. (authors)

  18. On the mathematic simulation of the energy efficiency for heat exchangers with the systems of impingement plane-parallel jets

    Directory of Open Access Journals (Sweden)

    Haritonova Larisa

    2017-01-01

    Full Text Available The article gives the analytical generalization of the data on the energy efficiency for heat exchangers with the flat heat exchange surface to which systems of impact plane parallel jets are sent. Functional relations of specific power consumption (per unit of area, which were obtained for the first time using the techniques of the similarity law, for moving a heat carrier are shown with regard to design and operation factors. The regression equations representing a mathematical model of the process enable to carry out an analysis of various factors impact on the parameter to be determined. The obtained results can be used to optimize or to create the calculation techniques for new highly-efficient heat exchange devices with jet plane -parallel impingement systems and also to reduce power consumption for moving a heat carrier.

  19. Water exchange and permeability properties of the skin in three species of amphibious sea snakes (Laticauda spp.).

    Science.gov (United States)

    Lillywhite, H B; Menon, J G; Menon, G K; Sheehy, C M; Tu, M C

    2009-06-01

    Evolutionary transitions between different environmental media such as air and water pose special problems with respect to skin permeability because of the dramatic changes in the driving gradients and nature of water exchange processes. Also, during the transitional periods prior to complete adaptation to a new medium, the skin is exposed to two very different sets of environmental conditions. Here, we report new data for transepidermal evaporative water loss (TEWL) and cutaneous resistance to evaporative water loss (R(s)) of sea snakes that are transitional in the sense of being amphibious and semi-terrestrial. We investigated three species of sea kraits (Elapidae: Laticaudinae) that are common to Orchid Island (Lanyu), Taiwan. Generally, R(s) of all three species is lower than that characteristic of terrestrial/xeric species of snakes measured in other taxa. Within Laticauda, R(s) is significantly greater (TEWL lower) in the more terrestrial species and lowest (TEWL highest) in the more aquatic species. Previously reported losses of water from snakes kept in seawater exhibit a reversed trend, with lower rates of loss in the more aquatic species. These data suggest selection for adaptive traits with respect to increasing exposure to the marine environment. Thus, a countergradient of traits is reflected in decreased TEWL in aerial environments and decreased net water efflux in marine environments, acting simultaneously in the three species. The pattern for TEWL correlates with ultrastructural evidence for increased lipogenesis in the stratum corneum of the more terrestrial species. The skin surfaces of all three species are hydrophobic. Species differences in this property possibly explain the pattern for water efflux when these snakes are in seawater, which remains to be investigated.

  20. Kinetic and equilibrium properties of regulatory Ca(2+)-binding domains in sodium-calcium exchangers 2 and 3.

    Science.gov (United States)

    Tal, Inbal; Kozlovsky, Tom; Brisker, Dafna; Giladi, Moshe; Khananshvili, Daniel

    2016-04-01

    In mammals, three sodium-calcium exchanger (NCX) protein isoforms (NCX1, NCX2, and NCX3) mediate Ca(2+) fluxes across the membrane to maintain cellular Ca(2+) homeostasis. NCX isoforms and their splice variants are expressed in a tissue-specific manner to meet physiological demands. NCX1 is ubiquitously expressed, NCX2 is expressed in the brain and spinal cord, and NCX3 is expressed in the brain and skeletal muscle. Eukaryotic NCXs contain two cytosolic regulatory Ca(2+)-binding domains, CBD1 and CBD2, which form a two-domain tandem (CBD12) through a short linker. Ca(2+) binding to the CBDs underlies allosteric regulation of NCX. Previous structural and functional studies in NCX1 have shown that the CBDs synergistically interact, where their interactions are modulated in a splice variant-specific manner by splicing segment at CBD2. Here, we analyze the equilibrium and kinetic properties of Ca(2+) binding to purified preparations of CBD1, CBD2, and CBD12 from NCX2 and from NCX3 splice variants. We show that CBD1 interacts with CBD2 in the context of the CBD12 tandem in all NCX isoforms, where these interactions specifically modulate Ca(2+) sensing at the primary sensor of CBD1 to meet the physiological requirements. For example, the rate-limiting slow dissociation of "occluded" Ca(2+) from the primary allosteric sensor of variants expressed in skeletal muscle is ∼10-fold slower than that of variants expressed in the brain. Notably, these kinetic differences between NCX variants occur while maintaining a similar Ca(2+) affinity of the primary sensor, since the resting [Ca(2+)]i levels are similar among different cell types. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. A computational fluid dynamics and effectiveness-NTU based co-simulation approach for flow mal-distribution analysis in microchannel heat exchanger headers

    International Nuclear Information System (INIS)

    Huang, Long; Lee, Moon Soo; Saleh, Khaled; Aute, Vikrant; Radermacher, Reinhard

    2014-01-01

    Refrigerant flow mal-distribution is a practical challenge in most microchannel heat exchangers (MCHXs) applications. Geometry design, uneven heat transfer and pressure drop in the different microchannel tubes are three main reasons leading to the flow mal-distribution. To efficiently and accurately account for these three effects, a new MCHX co-simulation approach is proposed in this paper. The proposed approach combines a detailed header simulation based on computational fluid dynamics (CFD) and a robust effectiveness-based finite volume tube-side heat transfer and refrigerant flow modeling tool. The co-simulation concept is demonstrated on a ten-tube MCHX case study. Gravity effect and uneven airflow effect were numerically analyzed using both water and condensing R134a as the working fluids. The approach was validated against experimental data for an automotive R134a condenser. The inlet header was cut open after the experimental data had been collected. The detailed header geometry was reproduced using the proposed CFD header model. Good prediction accuracy was achieved compared to the experimental data. The presented co-simulation approach is capable of predicting detailed refrigerant flow behavior while accurately predicts the overall heat exchanger performance. - Highlights: •MCHX header flow distribution is analyzed by a co-simulation approach. •The proposed method is capable of simulating both single-phase and two-phase flow. •An actual header geometry is reproduced in the CFD header model. •The modeling work is experimentally validated with good accuracy. •Gravity effect and air side mal-distribution are accounted for

  2. Synthesis and Properties of Anion Exchangers Derived from Chloromethyl Styrene Co divinylbenzene and Their Use in Water Treatment

    International Nuclear Information System (INIS)

    Ezzeldin, H.A.; Apblett, A.; Foutch, G.L.

    2010-01-01

    Amination of vinylbenzyl chloride-divinylbenzene (VBC-DVB) copolymers is an effective method for preparation of ion-exchange resins. Conventionally, the starting polymer is produced by chloromethylation of a styrene-divinylbenzene copolymer that utilizes chloromethyl methyl ether, a known carcinogen. An alterative approach is to co polymerize vinylbenzyl chloride with divinylbenzene to generate the necessary Vb-Dvb. This method provides precise control over the density of the ion-exchange groups. The regiochemistry of the vinylbenzyl chloride methods was realized using solvent-ion exchange groups. In this investigation, an improved solvent system was found for the preparation of anion exchange resins by the vinylbenzyl chloride route. The effectiveness of amination of the intermediate VBC-DVB polymers with a variety of trimethylamine reagents was investigated, and ethanolic trimethylamine produced the highest degree of amination. These resulting ion-exchange polymers were characterized by a variety of techniques such as analytical titrations, nitrogen analysis, Fourier transform infrared spectroscopy and thermal gravimetric analysis. Testing of these copolymers for breakthrough was performed. The results indicate that these anion exchangers have a meaningful increase in thermal stability over commercial anionic exchange beads

  3. Synthesis and Properties of Anion Exchangers Derived from Chloromethyl Styrene Codivinylbenzene and Their Use in Water Treatment

    Directory of Open Access Journals (Sweden)

    Hesham A. Ezzeldin

    2010-01-01

    Full Text Available Amination of vinylbenzyl chloride-divinylbenzene (VBC-DVB copolymers is an effective method for preparation of ion-exchange resins. Conventionally, the starting polymer is produced by chloromethylation of a styrene-divinylbenzene copolymer that utilizes chloromethyl methyl ether, a known carcinogen. An alterative approach is to copolymerize vinylbenzyl chloride with divinylbenzene to generate the necessary VBC-DVB. This method provides precise control over the density of the ion-exchange groups. The regiochemistry of the vinylbenzyl chloride methods was realized using solvent-ion exchange groups. In this investigation, an improved solvent system was found for the preparation of anion exchange resins by the vinylbenzyl chloride route. The effectiveness of amination of the intermediate VBC-DVB polymers with a variety of trimethylamine reagents was investigated, and ethanolic trimethylamine produced the highest degree of amination. These resulting ion-exchange polymers were characterized by a variety of techniques such as analytical titrations, nitrogen analysis, Fourier transform infrared spectroscopy and thermal gravimetric analysis. Testing of these copolymers for breakthrough was performed. The results indicate that these anion exchangers have a meaningful increase in thermal stability over commercial anionic exchange beads.

  4. Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.

    Science.gov (United States)

    Wang, Chih-Hao; Fang, Te-Hua; Cheng, Po-Chien; Chiang, Chia-Chin; Chao, Kuan-Chi

    2015-06-01

    This paper used numerical and experimental methods to investigate the mechanical properties of amorphous NiAl alloys during the nanoindentation process. A simulation was performed using the many-body tight-binding potential method. Temperature, plastic deformation, elastic recovery, and hardness were evaluated. The experimental method was based on nanoindentation measurements, allowing a precise prediction of Young's modulus and hardness values for comparison with the simulation results. The indentation simulation results showed a significant increase of NiAl hardness and elastic recovery with increasing Ni content. Furthermore, the results showed that hardness and Young's modulus increase with increasing Ni content. The simulation results are in good agreement with the experimental results. Adhesion test of amorphous NiAl alloys at room temperature is also described in this study.

  5. Nucleic acid polymeric properties and electrostatics: Directly comparing theory and simulation with experiment.

    Science.gov (United States)

    Sim, Adelene Y L

    2016-06-01

    Nucleic acids are biopolymers that carry genetic information and are also involved in various gene regulation functions such as gene silencing and protein translation. Because of their negatively charged backbones, nucleic acids are polyelectrolytes. To adequately understand nucleic acid folding and function, we need to properly describe its i) polymer/polyelectrolyte properties and ii) associating ion atmosphere. While various theories and simulation models have been developed to describe nucleic acids and the ions around them, many of these theories/simulations have not been well evaluated due to complexities in comparison with experiment. In this review, I discuss some recent experiments that have been strategically designed for straightforward comparison with theories and simulation models. Such data serve as excellent benchmarks to identify limitations in prevailing theories and simulation parameters. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Computer simulation of the relationship between selected properties of laser remelted tool steel surface layer

    Energy Technology Data Exchange (ETDEWEB)

    Bonek, Mirosław, E-mail: miroslaw.bonek@polsl.pl; Śliwa, Agata; Mikuła, Jarosław

    2016-12-01

    Highlights: • Prediction of the properties of laser remelted surface layer with the use of FEM analysis. • The simulation was applied to determine the shape of molten pool of remelted surface. • Applying of numerical model MES for simulation of surface laser treatment to meaningfully shorten time of selection of optimum parameters. • An FEM model was established for the purpose of building a computer simulation. - Abstract: Investigations >The language in this paper has been slightly changed. Please check for clarity of thought, and that the meaning is still correct, and amend if necessary.include Finite Element Method simulation model of remelting of PMHSS6-5-3 high-speed steel surface layer using the high power diode laser (HPDL). The Finite Element Method computations were performed using ANSYS software. The scope of FEM simulation was determination of temperature distribution during laser alloying process at various process configurations regarding the laser beam power and method of powder deposition, as pre-coated past or surface with machined grooves. The Finite Element Method simulation was performed on five different 3-dimensional models. The model assumed nonlinear change of thermal conductivity, specific heat and density that were depended on temperature. The heating process was realized as heat flux corresponding to laser beam power of 1.4, 1.7 and 2.1 kW. Latent heat effects are considered during solidification. The molten pool is composed of the same material as the substrate and there is no chemical reaction. The absorptivity of laser energy was dependent on the simulated materials properties and their surface condition. The Finite Element Method simulation allows specifying the heat affected zone and the temperature distribution in the sample as a function of time and thus allows the estimation of the structural changes taking place during laser remelting process. The simulation was applied to determine the shape of molten pool and the

  7. Antimicrobial properties of zeolite-X and zeolite-A ion-exchanged with silver, copper, and zinc against a broad range of microorganisms.

    Science.gov (United States)

    Demirci, Selami; Ustaoğlu, Zeynep; Yılmazer, Gonca Altın; Sahin, Fikrettin; Baç, Nurcan

    2014-02-01

    Zeolites are nanoporous alumina silicates composed of silicon, aluminum, and oxygen in a framework with cations, water within pores. Their cation contents can be exchanged with monovalent or divalent ions. In the present study, the antimicrobial (antibacterial, anticandidal, and antifungal) properties of zeolite type X and A, with different Al/Si ratio, ion exchanged with Ag(+), Zn(2+), and Cu(2+) ions were investigated individually. The study presents the synthesis and manufacture of four different zeolite types characterized by scanning electron microscopy and X-ray diffraction. The ion loading capacity of the zeolites was examined and compared with the antimicrobial characteristics against a broad range of microorganisms including bacteria, yeast, and mold. It was observed that Ag(+) ion-loaded zeolites exhibited more antibacterial activity with respect to other metal ion-embedded zeolite samples. The results clearly support that various synthetic zeolites can be ion exchanged with Ag(+), Zn(2+), and Cu(2+) ions to acquire antimicrobial properties or ion-releasing characteristics to provide prolonged or stronger activity. The current study suggested that zeolite formulations could be combined with various materials used in manufacturing medical devices, surfaces, textiles, or household items where antimicrobial properties are required.

  8. The Effect of Three-Dimensional Simulations on the Understanding of Chemical Structures and Their Properties

    Science.gov (United States)

    Urhahne, Detlef; Nick, Sabine; Schanze, Sascha

    2009-08-01

    In a series of three experimental studies, the effectiveness of three-dimensional computer simulations to aid the understanding of chemical structures and their properties was investigated. Arguments for the usefulness of three-dimensional simulations were derived from Mayer’s generative theory of multimedia learning. Simulations might lead to a decrease in cognitive load and thus support active learning. In our studies, the learning effectiveness of three-dimensional simulations was compared to two-dimensional illustrations by use of different versions of a computer programme concerning the modifications of carbon. The first and third study with freshman students of chemistry and biochemistry show that no more knowledge was acquired when participants learnt with three-dimensional simulations than with two-dimensional figures. In the second study with 16-year old secondary school students, use of simulations facilitated the acquisition of conceptual knowledge. It was concluded that three-dimensional simulations are more effective for younger students who lack the experience of learning with different visual representation formats in chemistry. In all three studies, a significant relationship between spatial ability and conceptual knowledge about the modifications of carbon was detected.

  9. Effects of recharge, Upper Floridan aquifer heads, and time scale on simulated ground-water exchange with Lake Starr, a seepage lake in central Florida

    Science.gov (United States)

    Swancar, Amy; Lee, Terrie Mackin

    2003-01-01

    Lake Starr and other lakes in the mantled karst terrain of Florida's Central Lake District are surrounded by a conductive surficial aquifer system that receives highly variable recharge from rainfall. In addition, downward leakage from these lakes varies as heads in the underlying Upper Floridan aquifer change seasonally and with pumpage. A saturated three-dimensional finite-difference ground-water flow model was used to simulate the effects of recharge, Upper Floridan aquifer heads, and model time scale on ground-water exchange with Lake Starr. The lake was simulated as an active part of the model using high hydraulic conductivity cells. Simulated ground-water flow was compared to net ground-water flow estimated from a rigorously derived water budget for the 2-year period August 1996-July 1998. Calibrating saturated ground-water flow models with monthly stress periods to a monthly lake water budget will result in underpredicting gross inflow to, and leakage from, ridge lakes in Florida. Underprediction of ground-water inflow occurs because recharge stresses and ground-water flow responses during rainy periods are averaged over too long a time period using monthly stress periods. When inflow is underestimated during calibration, leakage also is underestimated because inflow and leakage are correlated if lake stage is maintained over the long term. Underpredicted leakage reduces the implied effect of ground-water withdrawals from the Upper Floridan aquifer on the lake. Calibrating the weekly simulation required accounting for transient responses in the water table near the lake that generated the greater range of net ground-water flow values seen in the weekly water budget. Calibrating to the weekly lake water budget also required increasing the value of annual recharge in the nearshore region well above the initial estimate of 35 percent of the rainfall, and increasing the hydraulic conductivity of the deposits around and beneath the lake. To simulate the total

  10. Reliability of in vivo measurements of the dielectric properties of anisotropic tissue: a simulative study

    International Nuclear Information System (INIS)

    Huo Xuyang; Shi Xuetao; You Fusheng; Fu Feng; Liu Ruigang; Tang Chi; Dong Xiuzhen; Lu Qiang

    2013-01-01

    A simulative study was performed to measure the dielectric properties of anisotropic tissue using several in vivo and in vitro probes. COMSOL Multiphysics was selected to carry out the simulation. Five traditional probes and a newly designed probe were used in this study. One of these probes was an in vitro measurement probe and the other five were in vivo. The simulations were performed in terms of the minimal tissue volume for in vivo measurements, the calibration of a probe constant, the measurement performed on isotropic tissue and the measurement performed on anisotropic tissue. Results showed that the in vitro probe can be used to measure the in-cell dielectric properties of isotropic and anisotropic tissues. When measured with the five in vivo probes, the dielectric properties of isotropic tissue were all measured accurately. For the measurements performed on anisotropic tissue, large errors were observed when the four traditional in vivo probes were used, but only a small error was observed when the new in vivo probe was used. This newly designed five-electrode in vivo probe may indicate the dielectric properties of anisotropic tissue more accurately than these four traditional in vivo probes. (paper)

  11. Local mechanical properties of LFT injection molded parts: Numerical simulations versus experiments

    Science.gov (United States)

    Desplentere, F.; Soete, K.; Bonte, H.; Debrabandere, E.

    2014-05-01

    In predictive engineering for polymer processes, the proper prediction of material microstructure from known processing conditions and constituent material properties is a critical step forward properly predicting bulk properties in the finished composite. Operating within the context of long-fiber thermoplastics (LFT, length Autodesk Simulation Moldflow Insight 2014 software has been used. In this software, a fiber breakage algorithm for the polymer flow inside the mold is available. Using well known micro mechanic formulas allow to combine the local fiber length with the local orientation into local mechanical properties. Different experiments were performed using a commercially available glass fiber filled compound to compare the measured data with the numerical simulation results. In this investigation, tensile tests and 3 point bending tests are considered. To characterize the fiber length distribution of the polymer melt entering the mold (necessary for the numerical simulations), air shots were performed. For those air shots, similar homogenization conditions were used as during the injection molding tests. The fiber length distribution is characterized using automated optical method on samples for which the matrix material is burned away. Using the appropriate settings for the different experiments, good predictions of the local mechanical properties are obtained.

  12. A novel bioreactor to simulate urinary bladder mechanical properties and compliance for bladder functional tissue engineering.

    Science.gov (United States)

    Wei, Xin; Li, Dao-bing; Xu, Feng; Wang, Yan; Zhu, Yu-chun; Li, Hong; Wang, Kun-jie

    2011-02-01

    Bioreactors are pivotal tools for generating mechanical stimulation in functional tissue engineering study. This study aimed to create a bioreactor that can simulate urinary bladder mechanical properties, and to investigate the effects of a mechanically stimulated culture on urothelial cells and bladder smooth muscle cells. We designed a bioreactor to simulate the mechanical properties of bladder. A pressure-record system was used to evaluate the mechanical properties of the bioreactor by measuring the pressure in culture chambers. To test the biocompatibility of the bioreactor, viabilities of urothelial cells and smooth muscle cells cultured in the bioreactor under static and mechanically changed conditions were measured after 7-day culture. To evaluate the effect of mechanical stimulations on the vital cells, urethral cells and smooth muscle cells were cultured in the simulated mechanical conditions. After that, the viability and the distribution pattern of the cells were observed and compared with cells cultured in non-mechanical stimulated condition. The bioreactor system successfully generated waveforms similar to the intended programmed model while maintaining a cell-seeded elastic membrane between the chambers. There were no differences between viabilities of urothelial cells ((91.90 ± 1.22)% vs. (93.14 ± 1.78)%, P > 0.05) and bladder smooth muscle cells ((93.41 ± 1.49)% vs. (92.61 ± 1.34)%, P > 0.05). The viability of cells and tissue structure observation after cultured in simulated condition showed that mechanical stimulation was the only factor affected cells in the bioreactor and improved the arrangement of cells on silastic membrane. This bioreactor can effectively simulate the physiological and mechanical properties of the bladder. Mechanical stimulation is the only factor that affected the viability of cells cultured in the bioreactor. The bioreactor can change the growth behavior of urothelial cells and bladder smooth muscle cells, resulting in

  13. Simulating the physicochemical properties of borosilicate and lanthanum borosilicate glasses using a polarizable force field

    International Nuclear Information System (INIS)

    Pacaud, Fabien

    2016-01-01

    as result of the nuclear waste vitrification, the knowledge and understanding of the dynamic and structural properties of glasses, including the behavior of radionuclides, is important (in liquid and solid phases). It can influence the glass waste properties, the lifetime of the vitrification process and the amount of radionuclides introduced in the glass matrix. Molecular dynamic simulations have been done to study the influence of the glass matrix composition into the structural and dynamic properties of the glass. a simplified glass, with 3 major oxides of the R7T7 glass such as SiO_2, B_2O_3 and Na_2O, have been used to simulate the R7T7 industrial nuclear glass (a 30 oxides glass). The inclusion of La_2O_3 allows us to simulate the impact of fission products and minor actinides into the properties of the glass matrix. Both systems, the SiO_2-B_2O_3-Na_2O and SiO_2-B_2O_3-Na_2O-La_2O_3, allow us to study the sodium and lanthanum effect on the properties of the glass. During this work, a polarizable force field has been developed to do these simulations. The results obtained at room temperature let us reproduce the experimental results of the structure, the distribution of BIII/BIV and the density. a study has been done on the viscosity and electrical conductivity of the liquid. The distribution BIV/BIII and the influence of the structural changes on the density along with the temperature have also been observed with thermal quenching. The current limits of this approach are also described. (author) [fr

  14. Thermal transport properties of helium, helium--air mixtures, water, and tubing steel used in the CACHE program to compute HTGR auxiliary heat exchanger performance

    International Nuclear Information System (INIS)

    Tallackson, J.R.

    1976-02-01

    A description is presented of the thermal transport properties of the materials involved in digital computer calculations of heat transfer rates by the core auxiliary heat exchangers in large HTGR nuclear steam supply systems. These materials are pure helium, mixtures of helium with common gases having molecular weights in the range of 28 to 32, alloy steel tubing, and water. For use in programmed computations the viscosity, thermal conductivity, and specific heat are represented primarily by equations augmented by curves and tabulations. Materials supporting the development and selection of the property equations are included

  15. Magnetic properties of NiMn2O4−δ (nickel manganite): Multiple magnetic phase transitions and exchange bias effect

    International Nuclear Information System (INIS)

    Tadic, Marin; Savic, S.M.; Jaglicic, Z.; Vojisavljevic, K.; Radojkovic, A.; Prsic, S.; Nikolic, Dobrica

    2014-01-01

    Highlights: • We have successfully synthesized NiMn 2 O 4−δ sample by complex polymerization synthesis. • Magnetic measurements reveal complex properties and triple magnetic phase transitions. • Magnetic measurements of M(H) show hysteretic behavior below 120 K. • Hysteresis properties after cooling of the sample in magnetic field show exchange bias effect. -- Abstract: We present magnetic properties of NiMn 2 O 4−δ (nickel manganite) which was synthesized by complex polymerization synthesis method followed by successive heat treatment and final calcinations in air at 1200 °C. The sample was characterized by using X-ray powder diffractometer (XRPD), scanning electron microscopy (SEM), field-emission scanning electron microscopy (FE-SEM) and superconducting quantum interference device (SQUID) magnetometer. The XRPD and FE-SEM studies revealed NiMn 2 O 4−δ phase and good crystallinity of particles. No other impurities have been observed by XRPD. The magnetic properties of the sample have been studied by measuring the temperature and field dependence of magnetization. Magnetic measurements of M(T) reveal rather complex magnetic properties and multiple magnetic phase transitions. We show three magnetic phase transitions with transition temperatures at T M1 = 35 K (long-range antiferromagnetic transition), T M2 = 101 K (antiferromagnetic-type transition) and T M3 = 120 K (ferromagnetic-like transition). We found that the T M1 transition is strongly dependent on the strength of the applied magnetic field (T M1 decreases with increasing applied field) whereas the T M3 is field independent. Otherwise, the T M2 maximum almost disappears in higher applied magnetic fields (H = 1 kOe and 10 kOe). Magnetic measurements of M(H) show hysteretic behavior below T M3 . Moreover, hysteresis properties measured after cooling of the sample in magnetic field of 10 kOe show exchange bias effect with an exchange bias field |H EB |=196 Oe. In summary, the properties that

  16. Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

    Science.gov (United States)

    Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

    2018-04-01

    The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

  17. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    International Nuclear Information System (INIS)

    Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt

    2015-01-01

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations

  18. Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Bruno, Domenico, E-mail: domenico.bruno@cnr.it [Istituto di Metodologie Inorganiche e dei Plasmi, Consiglio Nazionale delle Ricerche– Via G. Amendola 122, 70125 Bari (Italy); Frezzotti, Aldo, E-mail: aldo.frezzotti@polimi.it; Ghiroldi, Gian Pietro, E-mail: gpghiro@gmail.com [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano–Via La Masa 34, 20156 Milano (Italy)

    2015-05-15

    Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.

  19. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    Energy Technology Data Exchange (ETDEWEB)

    Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)

    2015-05-21

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  20. Software simulator for property investigation of document management system with RFID tags

    Directory of Open Access Journals (Sweden)

    Kiedrowicz Maciej

    2016-01-01

    Full Text Available The study outlines the method for examining the properties of the RFID-tagged document management system. The system is composed of computers, where the software for supporting processes of the RFID-tagged doc-uments was installed. Furthermore, the system cooperates with many other elements of the secret office (cabinets, sluices, photocopiers, desks. The examination of the properties of the RFID-tagged document management system is, in this case, complex due to the number of a possible examination scenarios. The simulation method for examining the system properties was proposed. It allows to conduct the examination of the properties in a short period of time for numerous testing scenarios.

  1. A modelling approach for simulation of water and carbon dioxide exchange between multi-species tropical rain forest and the atmosphere

    DEFF Research Database (Denmark)

    Olchev, A.; Ibrom, Andreas; Ross, T.

    2008-01-01

    An one-dimensional process-based SVAT model (Mixfor-SVAT) was developed to describe energy, water and carbon dioxide exchanges between vegetation canopy and the atmosphere at a local scale. Simulation of the energy, water and CO2 fluxes in Mixfor-SVAT is based on aggregated description...... in measured data series caused by some instrumental errors, sensor wetting, changes in the footprint or fast changes in turbulence conditions resulted in some reduction of correlation between modeled and measured fluxes (e.g. r(2) = 0.62 for CO2 and r(2) = 0.64 for H2O fluxes under friction velocity u* > 0...

  2. Fast and accurate calculation of the properties of water and steam for simulation

    International Nuclear Information System (INIS)

    Szegi, Zs.; Gacs, A.

    1990-01-01

    A basic principle simulator was developed at the CRIP, Budapest, for real time simulation of the transients of WWER-440 type nuclear power plants. Its integral part is the fast and accurate calculation of the thermodynamic properties of water and steam. To eliminate successive approximations, the model system of the secondary coolant circuit requires binary forms which are known as inverse functions, countinuous when crossing the saturation line, accurate and coherent for all argument combinations. A solution which reduces the computer memory and execution time demand is reported. (author) 36 refs.; 5 figs.; 3 tabs

  3. Magnetic hybride layers. Magnetic properties of locally exchange-coupled NiFe/IrMn layers; Magnetische Hybridschichten. Magnetische Eigenschaften lokal austauschgekoppelter NiFe/IrMn-Schichten

    Energy Technology Data Exchange (ETDEWEB)

    Hamann, Christine

    2010-10-06

    By the lateral modification of the magnetic properties of exchange-coupled NiFe/IrMn layers soft-magnetic layers were produced, which show both new static and dynamic properties. As lateral structuration methods hereby the localoxidation as well as ion implantation were applied. By means of thes procedures it has been succeeded to mould specific magnetic domain configurations with strp structure into the layers. In dependence of the structure orientation as well as strip period the remagnetization behavior as well as the magnetic-resonance frequency and damping of the layers could directly be modified. The new dynamical properties are hereby discussed in the framework of the coupling via dynamical charges and the direct affection of the effective field of the artificially inserted domain state. The presented results prove by this the large potential of the lateral magneto-structuration for the tuning of specifical static as well as dynamic properties of magnetically thin layers.

  4. Continuosly Stirred Tank Reactor Parameters That Affect Sludge Batch 6 Simulant Properties

    International Nuclear Information System (INIS)

    Newell, J.; Lambert, D.; Stone, M.; Fernandez, A.

    2010-01-01

    ). Precipitated MnO 2 is combined with metal nitrates and fed into the CSTR. The metals are precipitated by a caustic NaOH stream. The rates at which these streams are added allows for pH adjustment of the mixture. A graphical representation of this process is given in Figure 1. In using the CSTR method for developing simulant, there are various parameters that can be adjusted in order to effectuate a physical change in the resulting simulant: pH, temperature, mixing speed, and flow rate. How will changing these parameters affect the physical properties of the sludge simulant? The ability to determine which parameter affects a particular property could allow one to develop a simulant that would better match the physical characteristics of HLW sludge.

  5. Simulation and Analysis of Mechanical Properties of Silica Aerogels: From Rationalization to Prediction

    Directory of Open Access Journals (Sweden)

    Hao Ma

    2018-01-01

    Full Text Available Silica aerogels are highly porous 3D nanostructures and have exhibited excellent physio-chemical properties. Although silica aerogels have broad potential in many fields, the poor mechanical properties greatly limit further applications. In this study, we have applied the finite volume method (FVM method to calculate the mechanical properties of silica aerogels with different geometric properties such as particle size, pore size, ligament diameter, etc. The FVM simulation results show that a power law correlation existing between relative density and mechanical properties (elastic modulus and yield stress of silica aerogels, which are consistent with experimental and literature studies. In addition, depending on the relative densities, different strategies are proposed in order to synthesize silica aerogels with better mechanical performance by adjusting the distribution of pore size and ligament diameter of aerogels. Finally, the results suggest that it is possible to synthesize silica aerogels with ultra-low density as well as high strength and stiffness as long as the textural features are well controlled. It is believed that the FVM simulation methodology could be a valuable tool to study mechanical performance of silica aerogel based materials in the future.

  6. Simulation and Analysis of Mechanical Properties of Silica Aerogels: From Rationalization to Prediction.

    Science.gov (United States)

    Ma, Hao; Zheng, Xiaoyang; Luo, Xuan; Yi, Yong; Yang, Fan

    2018-01-30

    Silica aerogels are highly porous 3D nanostructures and have exhibited excellent physio-chemical properties. Although silica aerogels have broad potential in many fields, the poor mechanical properties greatly limit further applications. In this study, we have applied the finite volume method (FVM) method to calculate the mechanical properties of silica aerogels with different geometric properties such as particle size, pore size, ligament diameter, etc. The FVM simulation results show that a power law correlation existing between relative density and mechanical properties (elastic modulus and yield stress) of silica aerogels, which are consistent with experimental and literature studies. In addition, depending on the relative densities, different strategies are proposed in order to synthesize silica aerogels with better mechanical performance by adjusting the distribution of pore size and ligament diameter of aerogels. Finally, the results suggest that it is possible to synthesize silica aerogels with ultra-low density as well as high strength and stiffness as long as the textural features are well controlled. It is believed that the FVM simulation methodology could be a valuable tool to study mechanical performance of silica aerogel based materials in the future.

  7. Exploring the Local Elastic Properties of Bilayer Membranes Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Pieffet, Gilles; Botero, Alonso; Peters, Günther H.J.

    2014-01-01

    Membrane mechanical elastic properties regulate a variety of cellular processes involving local membrane deformation, such as ion channel function and vesicle fusion. In this work, we used molecular dynamics simulations to estimate the local elastic properties of a membrane. For this, we calculated...... the stretching process in molecular detail, allowing us to fit this profile to a previously proposed continuum elastic model. Through this approach, we calculated an effective membrane spring constant of 42 kJ-2.mol-1, which is in good agreement with the PMF calculation. Furthermore, the solvation energy we...

  8. Characteristics of resin floc dispersion of anion and cation exchange resin in precoat filter using powdered ion exchange resin

    Energy Technology Data Exchange (ETDEWEB)

    Adachi, Tetsurou (Nitto Denko Corp., Ibaraki, Osaka (Japan)); Sawa, Toshio; Shindoh, Toshikazu

    1989-09-01

    The filtration performance of mixed filter aid consisting of powdered anion and cation exchange resins used in the precoat filter is closely related to the characteristics of resin floc dispersion. The factors related to resin floc dispersion of anion and cation exchange resin were investigated by measuring the specific settle volume of resin floc as an evaluating index in addition to the measurement of physical, chemical and electrochemical properties of powdered ion exchange resin. The effect of adsorption of iron oxide and polymer electrolyte and of ion exchange were determined. In addition, considered floc dispersion with adsorbing iron oxide, it was assumed that the amount and filling ratio of resin floc were related to summation and multiplication of surface electric charge respectively. An experimental expression was obtained for simulation of the change of specific settle volume of resin floc by particle size, surface area, ion exchange capacity and degree of ionization of the powdered ion exchange resin. (author).

  9. Characteristics of resin floc dispersion of anion and cation exchange resin in precoat filter using powdered ion exchange resin

    International Nuclear Information System (INIS)

    Adachi, Tetsurou; Sawa, Toshio; Shindoh, Toshikazu.

    1989-01-01

    The filtration performance of mixed filter aid consisting of powdered anion and cation exchange resins used in the precoat filter is closely related to the characteristics of resin floc dispersion. The factors related to resin floc dispersion of anion and cation exchange resin were investigated by measuring the specific settle volume of resin floc as an evaluating index in addition to the measurement of physical, chemical and electrochemical properties of powdered ion exchange resin. The effect of adsorption of iron oxide and polymer electrolyte and of ion exchange were determined. In addition, considered floc dispersion with adsorbing iron oxide, it was assumed that the amount and filling ratio of resin floc were related to summation and multiplication of surface electric charge respectively. An experimental expression was obtained for simulation of the change of specific settle volume of resin floc by particle size, surface area, ion exchange capacity and degree of ionization of the powdered ion exchange resin. (author)

  10. Magnetic Properties of a Rare-Earth Antiferromagnetic Nanoparticle Investigated with a Quantum Simulation Model

    International Nuclear Information System (INIS)

    Zhao-Sen, Liu; Vladimir, Sechovský; Martin, Diviš

    2011-01-01

    A Usov-type quantum model based on a mean-field approximation is utilized to simulate the magnetic structure of an assumed rare-earth nanoparticle consisting of an antiferromagnetic core and a paramagnetic outer shell. We study the magnetic properties in the presence and absence of an external magnetic field. Our simulation results show that the magnetic moments in the core region orientate antiferromagnetically in zero external magnetic field; an applied magnetic field rotates all of the magnetic moments in the paramagnetic shell completely to the field direction, and turns those in the core (which tries to maintain its original antiferromagnetic structure) towards the orientation in some degree; and the paramagnetic shell does not have a strong influence on the magnetic configuration of the core. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  11. Dynamical properties of fractal networks: Scaling, numerical simulations, and physical realizations

    International Nuclear Information System (INIS)

    Nakayama, T.; Yakubo, K.; Orbach, R.L.

    1994-01-01

    This article describes the advances that have been made over the past ten years on the problem of fracton excitations in fractal structures. The relevant systems to this subject are so numerous that focus is limited to a specific structure, the percolating network. Recent progress has followed three directions: scaling, numerical simulations, and experiment. In a happy coincidence, large-scale computations, especially those involving array processors, have become possible in recent years. Experimental techniques such as light- and neutron-scattering experiments have also been developed. Together, they form the basis for a review article useful as a guide to understanding these developments and for charting future research directions. In addition, new numerical simulation results for the dynamical properties of diluted antiferromagnets are presented and interpreted in terms of scaling arguments. The authors hope this article will bring the major advances and future issues facing this field into clearer focus, and will stimulate further research on the dynamical properties of random systems

  12. Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites

    International Nuclear Information System (INIS)

    Yang, Seung Hwa; Cho, Maeg Hyo

    2007-01-01

    In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N σ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature

  13. Mechanical properties of pillared-graphene nanostructures using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Chih-Hao; Fang, Te-Hua; Sun, Wei-Li

    2014-01-01

    The deformation behaviour and mechanical properties of three-dimensional (3D) pillared graphene are investigated using molecular dynamics simulations. The Tersoff–Brenner many-body potential model is employed to evaluate the interactions between 3D pillared-graphene carbon atoms and nanotube carbons. The Lennard-Jones potential model is used to compute the interactions between a conical indenter and 3D pillared-graphene carbon atoms. The effects of the size and geometric structure of 3D pillared-graphene are evaluated in terms of the indentation force and contact stiffness. The simulation results for an armchair nanotube of 3D pillared graphene show that the contact stiffness increases with increasing chiral vector of the 3D-pillared graphene. However, the adhesive force sharply decreases with increasing chiral vector of the 3D-pillared graphene. A zigzag nanotube of 3D-pillared graphene exhibits better mechanical properties compared with those of the armchair nanotube. (paper)

  14. Simulation of m-Sequence’s Properties Through MATLAB-SIMULINK

    Directory of Open Access Journals (Sweden)

    A. Ahmad

    2002-06-01

    Full Text Available Based on an analytical study of the theory of m-sequences, a tool is developed to facilitate practicing engineers to either generate m-sequence for its application, or to test applied m-sequence, or both. The developed test–kit simulates all the properties of m-sequences including number of 1s and 0s, the run lengths, pulse periods as well as autocorrelation properties.  This simplified tool is developed using MATLAB–SIMULINK with required codes as well as desired blocks. The model is cost-effective and the output files of the generated SIMULINK models can be utilized in any software program or simulation procedures.

  15. Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Junhua, E-mail: junhua.zhao@uni-weimar.de [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China); Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Jiang, Jin-Wu, E-mail: jwjiang5918@hotmail.com [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Rabczuk, Timon, E-mail: timon.rabczuk@uni-weimar.de [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); School of Civil, Environmental and Architectural Engineering, Korea University, 136-701 Seoul (Korea, Republic of)

    2013-12-02

    The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS{sub 2}) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS{sub 2}. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

  16. Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)

    2017-03-15

    Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.

  17. Thermal and Mechanical Non-Equilibrium Effects on Turbulent Flows: Fundamental Studies of Energy Exchanges Through Direct Numerical Simulations, Molecular Simulations and Experiments

    Science.gov (United States)

    2016-02-26

    photochemical TNE generation, and chemistry of non- equilibrium phenomena. We have investigated a new concept to generate turbulence using photo-initiated...AFRL-AFOSR-VA-TR-2016-0104 Thermal and mechanical non- equilibrium effects on turbulent flows:fundamental studies of energy exchanges through direct...Performance 3. DATES COVERED (From - To) 15-09-2012 to 14-11-2015 4. TITLE AND SUBTITLE Thermal and mechanical non- equilibrium effects on turbulent

  18. Experimental investigation and CFD simulation of multi-pipe earth-to-air heat exchangers (EAHEs) flow performance

    Science.gov (United States)

    Amanowicz, Łukasz; Wojtkowiak, Janusz

    2017-11-01

    In this paper the experimentally obtained flow characteristics of multi-pipe earth-to-air heat exchangers (EAHEs) were used to validate the EAHE flow performance numerical model prepared by means of CFD software Ansys Fluent. The cut-cell meshing and the k-ɛ realizable turbulence model with default coefficients values and enhanced wall treatment was used. The total pressure losses and airflow in each pipe of multi-pipe exchangers was investigated both experimentally and numerically. The results show that airflow in each pipe of multi-pipe EAHE structures is not equal. The validated numerical model can be used for a proper designing of multi-pipe EAHEs from the flow characteristics point of view. The influence of EAHEs geometrical parameters on the total pressure losses and airflow division between the exchanger pipes can be also analysed. Usage of CFD for designing the EAHEs can be helpful for HVAC engineers (Heating Ventilation and Air Conditioning) for optimizing the geometrical structure of multi-pipe EAHEs in order to save the energy and decrease operational costs of low-energy buildings.

  19. Molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS.

    Science.gov (United States)

    Cresswell, Alexander J; Wheatley, Richard J; Wilkinson, Richard D; Graham, Richard S

    2016-10-20

    Impurities from the CCS chain can greatly influence the physical properties of CO 2 . This has important design, safety and cost implications for the compression, transport and storage of CO 2 . There is an urgent need to understand and predict the properties of impure CO 2 to assist with CCS implementation. However, CCS presents demanding modelling requirements. A suitable model must both accurately and robustly predict CO 2 phase behaviour over a wide range of temperatures and pressures, and maintain that predictive power for CO 2 mixtures with numerous, mutually interacting chemical species. A promising technique to address this task is molecular simulation. It offers a molecular approach, with foundations in firmly established physical principles, along with the potential to predict the wide range of physical properties required for CCS. The quality of predictions from molecular simulation depends on accurate force-fields to describe the interactions between CO 2 and other molecules. Unfortunately, there is currently no universally applicable method to obtain force-fields suitable for molecular simulation. In this paper we present two methods of obtaining force-fields: the first being semi-empirical and the second using ab initio quantum-chemical calculations. In the first approach we optimise the impurity force-field against measurements of the phase and pressure-volume behaviour of CO 2 binary mixtures with N 2 , O 2 , Ar and H 2 . A gradient-free optimiser allows us to use the simulation itself as the underlying model. This leads to accurate and robust predictions under conditions relevant to CCS. In the second approach we use quantum-chemical calculations to produce ab initio evaluations of the interactions between CO 2 and relevant impurities, taking N 2 as an exemplar. We use a modest number of these calculations to train a machine-learning algorithm, known as a Gaussian process, to describe these data. The resulting model is then able to accurately

  20. Evaluation of simulated tropical convective updraft hydrometeor properties using aircraft observations

    Science.gov (United States)

    Stanford, McKenna W.

    The High Altitude Ice Crystals - High Ice Water Content (HAIC-HIWC) field campaign produced aircraft retrievals of total condensed water content (TWC), hydrometeor particle size distributions, and vertical velocity (w) in high ice water content regions of tropical mesoscale convective systems (MCSs). These observations are used to evaluate deep convective updraft properties in high-resolution nested Weather Research and Forecasting (WRF) simulations of observed MCSs. Because simulated hydrometeor properties are highly sensitive to the parameterization of microphysics, three commonly used microphysical parameterizations are tested, including two bulk schemes (Thompson and Morrison) and one bin scheme (Fast Spectral Bin Microphysics). A commonly documented bias in cloud-resolving simulations is the exaggeration of simulated radar reflectivities aloft in tropical MCSs. This may result from overly strong convective updrafts that loft excessive condensate mass and from simplified approximations of hydrometeor size distributions, properties, species separation, and microphysical processes. The degree to which the reflectivity bias is a separate function of convective dynamics, condensate mass, and hydrometeor size has yet to be addressed. This research untangles these components by comparing simulated and observed relationships between w, TWC, and hydrometer size as a function of temperature. All microphysics schemes produce median mass diameters that are generally larger than observed for temperatures between -10 °C and -40 °C and TWC > 1 g m-3. Observations produce a prominent mode in the composite mass size distribution around 300 microm, but under most conditions, all schemes shift the distribution mode to larger sizes. Despite a much greater number of samples, all simulations fail to reproduce observed high TWC or high w conditions between -20 °C and -40 °C in which only a small fraction of condensate mass is found in relatively large particle sizes. Increasing

  1. Predicting the timing properties of phosphor-coated scintillators using Monte Carlo light transport simulation

    International Nuclear Information System (INIS)

    Roncali, Emilie; Schmall, Jeffrey P; Viswanath, Varsha; Berg, Eric; Cherry, Simon R

    2014-01-01

    Current developments in positron emission tomography focus on improving timing performance for scanners with time-of-flight (TOF) capability, and incorporating depth-of-interaction (DOI) information. Recent studies have shown that incorporating DOI correction in TOF detectors can improve timing resolution, and that DOI also becomes more important in long axial field-of-view scanners. We have previously reported the development of DOI-encoding detectors using phosphor-coated scintillation crystals; here we study the timing properties of those crystals to assess the feasibility of providing some level of DOI information without significantly degrading the timing performance. We used Monte Carlo simulations to provide a detailed understanding of light transport in phosphor-coated crystals which cannot be fully characterized experimentally. Our simulations used a custom reflectance model based on 3D crystal surface measurements. Lutetium oxyorthosilicate crystals were simulated with a phosphor coating in contact with the scintillator surfaces and an external diffuse reflector (teflon). Light output, energy resolution, and pulse shape showed excellent agreement with experimental data obtained on 3 × 3 × 10 mm 3  crystals coupled to a photomultiplier tube. Scintillator intrinsic timing resolution was simulated with head-on and side-on configurations, confirming the trends observed experimentally. These results indicate that the model may be used to predict timing properties in phosphor-coated crystals and guide the coating for optimal DOI resolution/timing performance trade-off for a given crystal geometry. Simulation data suggested that a time stamp generated from early photoelectrons minimizes degradation of the timing resolution, thus making this method potentially more useful for TOF-DOI detectors than our initial experiments suggested. Finally, this approach could easily be extended to the study of timing properties in other scintillation crystals, with a

  2. The Properties of Reconnection Current Sheets in GRMHD Simulations of Radiatively Inefficient Accretion Flows

    Science.gov (United States)

    Ball, David; Özel, Feryal; Psaltis, Dimitrios; Chan, Chi-Kwan; Sironi, Lorenzo

    2018-02-01

    Non-ideal magnetohydrodynamic (MHD) effects may play a significant role in determining the dynamics, thermal properties, and observational signatures of radiatively inefficient accretion flows onto black holes. In particular, particle acceleration during magnetic reconnection events may influence black hole spectra and flaring properties. We use representative general relativistic magnetohydrodynamic (GRMHD) simulations of black hole accretion flows to identify and explore the structures and properties of current sheets as potential sites of magnetic reconnection. In the case of standard and normal evolution (SANE) disks, we find that in the reconnection sites, the plasma beta ranges from 0.1 to 1000, the magnetization ranges from 10‑4 to 1, and the guide fields are weak compared with the reconnecting fields. In magnetically arrested (MAD) disks, we find typical values for plasma beta from 10‑2 to 103, magnetizations from 10‑3 to 10, and typically stronger guide fields, with strengths comparable to or greater than the reconnecting fields. These are critical parameters that govern the electron energy distribution resulting from magnetic reconnection and can be used in the context of plasma simulations to provide microphysics inputs to global simulations. We also find that ample magnetic energy is available in the reconnection regions to power the fluence of bright X-ray flares observed from the black hole in the center of the Milky Way.

  3. The Microwave Properties of Simulated Melting Precipitation Particles: Sensitivity to Initial Melting

    Science.gov (United States)

    Johnson, B. T.; Olson, W. S.; Skofronick-Jackson, G.

    2016-01-01

    A simplified approach is presented for assessing the microwave response to the initial melting of realistically shaped ice particles. This paper is divided into two parts: (1) a description of the Single Particle Melting Model (SPMM), a heuristic melting simulation for ice-phase precipitation particles of any shape or size (SPMM is applied to two simulated aggregate snow particles, simulating melting up to 0.15 melt fraction by mass), and (2) the computation of the single-particle microwave scattering and extinction properties of these hydrometeors, using the discrete dipole approximation (via DDSCAT), at the following selected frequencies: 13.4, 35.6, and 94.0GHz for radar applications and 89, 165.0, and 183.31GHz for radiometer applications. These selected frequencies are consistent with current microwave remote-sensing platforms, such as CloudSat and the Global Precipitation Measurement (GPM) mission. Comparisons with calculations using variable-density spheres indicate significant deviations in scattering and extinction properties throughout the initial range of melting (liquid volume fractions less than 0.15). Integration of the single-particle properties over an exponential particle size distribution provides additional insight into idealized radar reflectivity and passive microwave brightness temperature sensitivity to variations in size/mass, shape, melt fraction, and particle orientation.

  4. Sensitivity of simulated transcranial ultrasound fields to acoustic medium property maps

    Science.gov (United States)

    Robertson, James; Martin, Eleanor; Cox, Ben; Treeby, Bradley E.

    2017-04-01

    High intensity transcranial focused ultrasound is an FDA approved treatment for essential tremor, while low-intensity applications such as neurostimulation and opening the blood brain barrier are under active research. Simulations of transcranial ultrasound propagation are used both for focusing through the skull, and predicting intracranial fields. Maps of the skull acoustic properties are necessary for accurate simulations, and can be derived from medical images using a variety of methods. The skull maps range from segmented, homogeneous models, to fully heterogeneous models derived from medical image intensity. In the present work, the impact of uncertainties in the skull properties is examined using a model of transcranial propagation from a single element focused transducer. The impact of changes in bone layer geometry and the sound speed, density, and acoustic absorption values is quantified through a numerical sensitivity analysis. Sound speed is shown to be the most influential acoustic property, and must be defined with less than 4% error to obtain acceptable accuracy in simulated focus pressure, position, and volume. Changes in the skull thickness of as little as 0.1 mm can cause an error in peak intracranial pressure of greater than 5%, while smoothing with a 1 \\text{m}{{\\text{m}}3} kernel to imitate the effect of obtaining skull maps from low resolution images causes an increase of over 50% in peak pressure. The numerical results are confirmed experimentally through comparison with sonications made through 3D printed and resin cast skull bone phantoms.

  5. AFM-based identification of the dynamic properties of globular proteins: simulation study

    International Nuclear Information System (INIS)

    Kim, Deok Ho; Park, Jung Yul; Kim, Moon K.; Hong, Keum Shik

    2008-01-01

    Nowadays a mathematical model-based computational approach is getting more attention as an effective tool for understanding the mechanical behaviors of biological systems. To find the mechanical properties of the proteins required to build such a model, this paper investigates a real-time identification method based on an AFM nanomanipulation system. First, an AFM-based bio-characterization system is introduced. Second, a second-order time-varying linear model representing the interaction between an AFM cantilever and globular proteins in a solvent is presented. Finally, we address a real-time estimation method in which the results of AFM experiments are designed to be inputs of the state estimator proposed here. Our attention is restricted to a theoretical feasibility analysis of the proposed methodology. We simply set the mechanical properties of the particular protein such as mass, stiffness, and damping coefficient in the system model prior to running the simulation. Simulation results show very good agreement with the preset properties. We anticipate that the realization of the AFM-based bio-characterization system will also provide an experimental validation of the proposed identification procedure in the future. This methodology can be used to determine a model of protein motion for the purpose of computer simulation and for a real-time modification of protein deformation

  6. Prediction of normalized biodiesel properties by simulation of multiple feedstock blends.

    Science.gov (United States)

    García, Manuel; Gonzalo, Alberto; Sánchez, José Luis; Arauzo, Jesús; Peña, José Angel

    2010-06-01

    A continuous process for biodiesel production has been simulated using Aspen HYSYS V7.0 software. As fresh feed, feedstocks with a mild acid content have been used. The process flowsheet follows a traditional alkaline transesterification scheme constituted by esterification, transesterification and purification stages. Kinetic models taking into account the concentration of the different species have been employed in order to simulate the behavior of the CSTR reactors and the product distribution within the process. The comparison between experimental data found in literature and the predicted normalized properties, has been discussed. Additionally, a comparison between different thermodynamic packages has been performed. NRTL activity model has been selected as the most reliable of them. The combination of these models allows the prediction of 13 out of 25 parameters included in standard EN-14214:2003, and confers simulators a great value as predictive as well as optimization tool. (c) 2010 Elsevier Ltd. All rights reserved.

  7. Investigations of transport properties of molten sodium fluoride using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Chattaraj, D.; Dash, Smruti

    2013-01-01

    The thermal conductivity and coefficient of shear viscosity of molten sodium fluoride were calculated using Green-Kubo equilibrium molecular dynamics (EMD) simulation. The Green-Kubo method is an equilibrium technique based on the fluctuation-dissipation theorem of statistical thermodynamics. The canonical ensemble (N, V, T) was used in the MD simulation to obtain the transport properties of molten NaF. In this simulation, several state points were investigated using the Born-Meyer-Huggins-Tosi-Fumi interionic potential model. The electrostatic interactions present in this ionic fluid were calculated through the Ewald method. The results obtained in this study were found to be in good agreement with the reported experimental data. (author)

  8. Simulation of African dust properties and radiative effects during the 2015 SHADOW campaign in Senegal

    Science.gov (United States)

    Péré, J.-C.; Rivellini, L.; Crumeyrolle, S.; Chiapello, I.; Minvielle, F.; Thieuleux, F.; Choël, M.; Popovici, I.

    2018-01-01

    The aim of this work is to estimate optical and radiative properties of dust aerosols and their potential feedbacks on atmospheric properties over Western Africa for the period 20 March-28 April 2015, by using numerical simulations and different sets of remote-sensing and in-situ measurements. Comparisons of simulations made by the on-line coupled meteorological-chemistry model WRF-CHEM with MODIS, AERONET and in-situ observations result in a general agreement for the spatio-temporal variations of aerosol extinction at both local and regional scales. Simulated SSA reached elevated values between 0.88 and 0.96 along the visible/near-infrared in close agreement with AERONET inversions, suggesting the predominance of dust over Western Africa during this specific period. This predominance of dust is confirmed by in-situ measurements of the aerosol size distribution, fitting well with the aerosols size distribution simulated by WRF-CHEM. The impact of this large dust load on the radiative fluxes leads to large modifications of the shortwave and longwave radiative budget both at the ground and at the top of the atmosphere. In return, the response of the atmosphere to these dust-induced radiative changes is the alteration of the surface air temperature and wind fields, with non-negligible impact on the dust emission and transport.

  9. Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations.

    Science.gov (United States)

    Koller, Thomas M; Ramos, Javier; Schulz, Peter S; Economou, Ioannis G; Rausch, Michael H; Fröba, Andreas P

    2017-04-27

    Thermophysical properties of low-viscosity ionic liquids (ILs) based on the tetracyanoborate ([B(CN) 4 ] - ) anion carrying a homologous series of 1-alkyl-3-methylimidazolium ([AMIM] + ) cations [EMIM] + (ethyl), [BMIM] + (butyl), [HMIM] + (hexyl), [OMIM] + (octyl), and [DMIM] + (decyl) were investigated by experimental methods and molecular dynamics (MD) simulations at atmospheric pressure and various temperatures. Spectroscopic methods based on nuclear magnetic resonance and surface light scattering were applied to measure the ion self-diffusion coefficients and dynamic viscosity, respectively. In terms of MD simulations, a nonpolarizable molecular model for [EMIM][B(CN) 4 ] developed by optimization to experimental data was transferred to the other homologous ILs. For the appropriate description of the inter- and intramolecular interactions, precise and approximate force fields (FFs) were tested regarding their transferability within the homologous IL series, aiming at reducing the computational effort in molecular simulations. It is shown that at comparable simulated and experimental densities, the calculated and measured data for viscosity and self-diffusion coefficients of the ILs agree well mostly within combined uncertainties, but deviate stronger for longer-chained ILs using an overly coarse FF model. For the [B(CN) 4 ] - -based ILs studied, a comparison with literature data, the influence of varying alkyl chain length in the cation on their structural and thermophysical properties, and a correlation between self-diffusivity and viscosity are discussed.

  10. Effect of diverse ions, column temperature and flow rate on the dynamic exchange-properties of cesium in various types of zeolites

    International Nuclear Information System (INIS)

    Mimura, Hitoshi; Kanno, Takuji; Kimura, Toshiya.

    1982-01-01

    The effect of various diverse ions in solution, column temperature and flow rate on the dynamic exchange-properties of Cs have been studied with various types of zeolites, i.e., synthetic mordenite, natural mordenite and clinoptilolite. The concentration of nitric acid considerably affects on the break-through properties of Cs; break-through capacity (B. T. Cap), total capacity (T. Cap) and column utilization (U) decrease with increasing acid concentration. The break-throgh data in the pH range (pH >= 1) are as follows; above 50 (meq./100 g zeolite) for B. T. Cap, 110 (meq./100 g zeolite) for T. Cap and 45 (%) for U, respectively. On the other hand, the concentration of formic acid (<= 2 M) and sodium ion (<= 0.1 M) give no critical change on the break-through properties, and T. Cap was found to be nearly constant. Break-through capacity and exchange rate increase with an increase in column temperature, while T. Cap remains constant. Thus, a similar profile was found in the curves of these properties as a function of temperature. Their inflection point gives the value of C/Co asymptotically equals 0.63. The decrease in flow rate (S. V) appears to give an increase in both B. T. Cap and U. (author)

  11. The Examination of Real Property Tax Exemptions: An Example of Land Use Planning for Fiscal Gain. Exchange Bibliography No. 172.

    Science.gov (United States)

    Martin, Larry R. G.

    This selected bibliography focuses on property tax exemptions in urban areas and on the ability of cities to generate property tax revenues. It begins with a review of some relationships between the property tax and land use planning. Then, the role of the property tax as one of several devices employed in fiscally-oriented planning is examined.…

  12. A simulation-based analysis of variable flow pumping in ground source heat pump systems with different types of borehole heat exchangers: A case study

    International Nuclear Information System (INIS)

    Zarrella, Angelo; Emmi, Giuseppe; De Carli, Michele

    2017-01-01

    Highlights: • The work focuses on the variable flow in ground source heat pump systems. • The constant and variable speed circulation pumps in the ground loop are compared. • The constant temperature difference control across the heat pump is studied. • The variable flow affects the energy performance of the heat pump. • The constant temperature difference control offers an attractive energy saving. - Abstract: A simulation model of ground source heat pump systems has been used to investigate to what extent a variable flow of the heat-carrier fluid of the ground loop affects the energy efficiency of the entire system. The model contemporaneously considers the borehole heat exchangers, the heat pump, the building load, and the control strategies for the circulation pumps of the ground loop. A constant speed of the circulation pumps of the ground loop was compared with a variable flow controlled by means of a constant temperature difference across the heat pump on the ground side considering the load profile of an office building located in North Italy. The analysis was carried out for a single U-tube, double U-tube and coaxial pipe heat exchangers. The control strategies adopted to manage the flow rate of the heat-carrier fluid of the ground loop affect both the heat exchange rate of the borehole field and the heat pump’s long-term energy efficiency. The simulations show considerable differences in the system’s seasonal energy efficiency. The constant speed of the circulation pumps leads to the best results as far as the heat pump’s energy performance was concerned, but this advantage was lost because of the greater amount of electrical energy used by the circulation pumps; this, of course, affects the energy efficiency of the entire system. The optimal solution appears then to be a constant temperature difference in the heat-carrier fluid across the heat pump.

  13. Catalytic activity in reactions of isotopic exchange of carbon monoxide and adsorption properties of catalysts on zinc oxide base

    International Nuclear Information System (INIS)

    Mikheeva, T.M.; Kasatkina, L.A.; Volynkina, A.Ya.

    1987-01-01

    Activity of different zinc oxide samples in reaction of CO homomolecular isotopic exchnge (HMIE) ( 13 C 18 O+ 12 C 16 O= 13 C 16 O+ 12 C 18 O), CO adsorption on ZnO and isotopic exchange between adsorbed and gaseous CO are investigated. The most active is ZnO sample prepared from ZnCO 3 . Quantitative ratio between different with respect to surface strength molecules of adsorbed CO are experimentally determined. It is shown that by increase of ZnO time contact with CO the quantity of adsorbed CO(N σ/0 ), capable of fast exchange with a gaseous phase, is reduced and the quantity of slowly exchanged adsorbed CO is increased. Correlation between decrease of N σ/0 and decrease of CO HMIE with the catalyst holding time in CO medium is stated

  14. Studies on Some Physical, Chemical and Sorption Properties of Some Inorganic ion Exchangers and Their Application to Radioactive Isotopes Removal

    International Nuclear Information System (INIS)

    El-Sweify, F.H.; Shehata, M.K.K.; El-Shazly, E.A.A.

    1999-01-01

    In the present work, amorphous zirconium phosphate, zirconium titanium phosphate and ceric tungstate have been synthesised. Solubility of the prepared ion exchangers in different media has been examined. These media were mineral acids, aqueous solutions of organic acids: oxalic, citric and tartaric as well as ammonium and potassium carbonate solutions of different molarities. I.R. analysis is applied on some samples of the prepared ion exchangers. Sorption behaviour of different metal ion species, of elements of nuclear significance on the prepared ion exchangers has been studied from aqueous media of different compositions and concentration under different experimental conditions. The studied metal ions are, Ce(III) and Eu(III), as representative for the trivalent lanthanides, Co(II), Zr(IV), Nb(V), Hf(IV), Te(IV), Ce(IV), Th(IV) and U(V I). Optimization of the conditions for the isolation and separation of the desired element species highlighted

  15. Mechanical properties of silicon in subsurface damage layer from nano-grinding studied by atomistic simulation

    Science.gov (United States)

    Zhang, Zhiwei; Chen, Pei; Qin, Fei; An, Tong; Yu, Huiping

    2018-05-01

    Ultra-thin silicon wafer is highly demanded by semi-conductor industry. During wafer thinning process, the grinding technology will inevitably induce damage to the surface and subsurface of silicon wafer. To understand the mechanism of subsurface damage (SSD) layer formation and mechanical properties of SSD layer, atomistic simulation is the effective tool to perform the study, since the SSD layer is in the scale of nanometer and hardly to be separated from underneath undamaged silicon. This paper is devoted to understand the formation of SSD layer, and the difference between mechanical properties of damaged silicon in SSD layer and ideal silicon. With the atomistic model, the nano-grinding process could be performed between a silicon workpiece and diamond tool under different grinding speed. To reach a thinnest SSD layer, nano-grinding speed will be optimized in the range of 50-400 m/s. Mechanical properties of six damaged silicon workpieces with different depths of cut will be studied. The SSD layer from each workpiece will be isolated, and a quasi-static tensile test is simulated to perform on the isolated SSD layer. The obtained stress-strain curve is an illustration of overall mechanical properties of SSD layer. By comparing the stress-strain curves of damaged silicon and ideal silicon, a degradation of Young's modulus, ultimate tensile strength (UTS), and strain at fracture is observed.

  16. Mechanical properties of silicon in subsurface damage layer from nano-grinding studied by atomistic simulation

    Directory of Open Access Journals (Sweden)

    Zhiwei Zhang

    2018-05-01

    Full Text Available Ultra-thin silicon wafer is highly demanded by semi-conductor industry. During wafer thinning process, the grinding technology will inevitably induce damage to the surface and subsurface of silicon wafer. To understand the mechanism of subsurface damage (SSD layer formation and mechanical properties of SSD layer, atomistic simulation is the effective tool to perform the study, since the SSD layer is in the scale of nanometer and hardly to be separated from underneath undamaged silicon. This paper is devoted to understand the formation of SSD layer, and the difference between mechanical properties of damaged silicon in SSD layer and ideal silicon. With the atomistic model, the nano-grinding process could be performed between a silicon workpiece and diamond tool under different grinding speed. To reach a thinnest SSD layer, nano-grinding speed will be optimized in the range of 50-400 m/s. Mechanical properties of six damaged silicon workpieces with different depths of cut will be studied. The SSD layer from each workpiece will be isolated, and a quasi-static tensile test is simulated to perform on the isolated SSD layer. The obtained stress-strain curve is an illustration of overall mechanical properties of SSD layer. By comparing the stress-strain curves of damaged silicon and ideal silicon, a degradation of Young’s modulus, ultimate tensile strength (UTS, and strain at fracture is observed.

  17. Numerical Investigation of the Physical Properties Effect on the Thermal Performance of a Vertical Geothermal Heat Exchanger

    OpenAIRE

    M. Benyoub; B. Aour; B. Bouhacina; K. Sadek

    2018-01-01

    Low-temperature geothermal energy is a promising technique for heating and cooling residential and commercial premises, especially since it is one of the green energy solutions that respect the environment. The principle of this technique is based on thermal exchange between the heat pump and the basement using a vertically buried heat exchanger. This is usually made of a U-shaped tube inserted vertically in a borehole made in the ground and filled with a filler material. The purpose of the p...

  18. Studies on the Ion Exchange Properties and the Diffusion Mechanism of Some Fission Products on the Particles of Silicon Titanate

    International Nuclear Information System (INIS)

    El-Naggar, I.M.; Belacy, N.; Zakaria, E.S.; Mohamed, D.A.; Aly, H.F.

    1999-01-01

    The Kinetic behaviour of Na +, Cs +, Co 2+ and Sr 2+ in new exchanger of silicon titanate have been investigated under conditions of particle diffusion and the limited batch technique. The physical thermodynamic parameters such as activation energies and entropies of activation have been evaluated. The values of diffusion coefficient of Cs + , Na + , Sr 2+ and Co 2+ were determined as a function of particle size and reaction temperatures and these values inside the exchanger take the order Co 2+ > Sr 2+ > Cs +> Na +

  19. Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Zhang Chenli; Shen Huishen

    2008-01-01

    Molecular dynamics simulation is performed on a double-walled carbon nanotube (DWCNT) to predict its elastic properties based on a double-walled shear deformable shell model. By direct buckling measurement, we present here a method for uniquely determining the effective wall thickness for the shell model. Accounting for two different kinds of DWCNTs by adding an inner or outer tube to a fiducial tube, the mechanical properties of DWCNTs are carefully investigated as compared with those of the fiducial tube. It is found that the predicted values of Young's and shear moduli depend strongly on the construction and helicity of DWCNTs, while the dependence on nanotube length is relatively small. The results also confirm that the temperature variation has a significant effect on the elastic properties of DWCNTs

  20. Bicelles and Other Membrane Mimics: Comparison of Structure, Properties, and Dynamics from MD Simulations

    DEFF Research Database (Denmark)

    Vestergaard, Mikkel; Kraft, Johan Frederik; Vosegaard, Thomas

    2015-01-01

    present molecular dynamics simulations to elucidate structural and dynamic properties of small bicelles and compare them to a large alignable bicelle, a small nanodisc, and a lipid bilayer. Properties such as lipid packing and properties related to embedding both an α-helical peptide and a transmembrane...... protein are investigated. The small bicelles are found to be very dynamic and mainly assume a prolate shape substantiating that small bicelles cannot be regarded as well-defined disclike structures. However, addition of a peptide results in an increased tendency to form disc-shaped bicelles. The small......The increased interest in studying membrane proteins has led to the development of new membrane mimics such as bicelles and nanodiscs. However, only limited knowledge is available of how these membrane mimics are affected by embedded proteins and how well they mimic a lipid bilayer. Herein, we...